argument 1 = /people/bylaska/Work/SNWC/tifany-106047-perm/tifany-106047.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-106047-perm scratch_dir /people/bylaska/Work/SNWC/tifany-106047-perm ######################### START NWCHEM INPUT DECK - NWJOB 368133 ######################## # # queue_nwchem_JobId: 5f57c9caa932ff11c38825d6 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-106047.nw #nwchem_output tifany-106047.out00 #nwchem_done tifany-106047.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-106047-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 106047 ######################## # # NWChemJobId: 5f56e50d1daee42360a19848 # # NWChem Input Generation (tnt_submit5) - The current time is Mon Sep 7 18:57:26 2020 # - adding tag osmiles:[Fe+][O]:osmiles to input deck. # # - pubchem_synonyms = ['hydroxy-iron', 'Iron monohydroxide', 'FeOH', 'OFE', 'CTK0E8441'] # # - queue_number = 106047 # - mformula = Fe1O1 # - name = [Fe+][O] # - smiles = [Fe+][O] # - csmiles = [O][Fe+] # - InChI = InChI=1S/Fe.O/q+1; # - InChIKey = PQLDYNYRMUQWQP-UHFFFAOYSA-N # - pubchem_cid = 444414 # - pubchem_smiles = O.[Fe] # - pubchem_iupac = iron;hydrate # - pubchem_synonym0 = hydroxy-iron # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 1 # - mult = 6 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # O. ________________________ Fe # # # # # title "swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6" # #vtag= osmiles:[Fe+][O]:osmiles echo start dft-pbe-106047 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym Fe 1.07827 0.07807 0.04575 O 2.98684 0.07807 0.04575 end basis "ao basis" cartesian print Fe library aug-cc-pVTZ O library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 6 xc xpbe96 cpbe96 smear 0.010000 iterations 5001 end driver; default; maxiter 50; clear; end task dft energy ignore unset dft:smear_sigma unset dft:converged set dft:cgmin .true. task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 1.576000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-pbe-106047.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 19 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-pbe-106047.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 20 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-pbe-106047.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 14 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-pbe-106047.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 15 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 106047 ######################## # queue_name: nwchem :queue_name # label:tifany-106047.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-106047 :label # #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-106047:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 368133 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = node079.local program = /scratch/nwchem date = Tue Sep 8 14:37:53 2020 compiled = Mon_Jun_22_12:12:06_2020 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-1792-gb3f97f67f ga revision = 5.7.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-106047-perm/tifany-106047.nw prefix = dft-pbe-106047. data base = /people/bylaska/Work/SNWC/tifany-106047-perm/dft-pbe-106047.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259194 doubles = 475.0 Mbytes stack = 62259199 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 = /people/bylaska/Work/SNWC/tifany-106047-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-106047-perm NWChem Input Module ------------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 ---------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Fe 26.0000 -0.44907529 0.00000000 0.00000000 2 O 8.0000 1.45949471 0.00000000 0.00000000 Atomic Mass ----------- Fe 55.934900 O 15.994910 Effective nuclear repulsion energy (a.u.) 57.6708571297 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.90857 XYZ format geometry ------------------- 2 geometry Fe -0.44907529 0.00000000 0.00000000 O 1.45949471 0.00000000 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Fe | 3.60667 | 1.90857 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (cartesian) ----- Fe (Iron) --------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.31626500E+06 0.000008 1 S 6.46342400E+05 0.000063 1 S 1.47089700E+05 0.000329 1 S 4.16615200E+04 0.001387 1 S 1.35907700E+04 0.005023 1 S 4.90575000E+03 0.016101 1 S 1.91274600E+03 0.045900 1 S 7.92604300E+02 0.113615 1 S 3.44806500E+02 0.228387 1 S 1.55899900E+02 0.322116 1 S 7.22309100E+01 0.238366 1 S 3.27250600E+01 0.074047 1 S 1.56676200E+01 0.092142 1 S 7.50348300E+00 0.093398 1 S 3.31222300E+00 0.015740 1 S 1.55847100E+00 -0.000419 1 S 6.83914000E-01 0.000054 1 S 1.46757000E-01 -0.000038 1 S 7.05830000E-02 0.000043 2 S 4.31626500E+06 -0.000004 2 S 6.46342400E+05 -0.000032 2 S 1.47089700E+05 -0.000170 2 S 4.16615200E+04 -0.000717 2 S 1.35907700E+04 -0.002604 2 S 4.90575000E+03 -0.008399 2 S 1.91274600E+03 -0.024341 2 S 7.92604300E+02 -0.062519 2 S 3.44806500E+02 -0.136593 2 S 1.55899900E+02 -0.231271 2 S 7.22309100E+01 -0.238373 2 S 3.27250600E+01 0.031238 2 S 1.56676200E+01 0.508682 2 S 7.50348300E+00 0.498769 2 S 3.31222300E+00 0.090336 2 S 1.55847100E+00 -0.006005 2 S 6.83914000E-01 0.000231 2 S 1.46757000E-01 -0.000564 2 S 7.05830000E-02 0.000499 3 S 4.31626500E+06 0.000001 3 S 6.46342400E+05 0.000007 3 S 1.47089700E+05 0.000039 3 S 4.16615200E+04 0.000165 3 S 1.35907700E+04 0.000599 3 S 4.90575000E+03 0.001942 3 S 1.91274600E+03 0.005687 3 S 7.92604300E+02 0.015013 3 S 3.44806500E+02 0.034525 3 S 1.55899900E+02 0.064958 3 S 7.22309100E+01 0.077162 3 S 3.27250600E+01 -0.018734 3 S 1.56676200E+01 -0.300918 3 S 7.50348300E+00 -0.455466 3 S 3.31222300E+00 0.128646 3 S 1.55847100E+00 0.718332 3 S 6.83914000E-01 0.405174 3 S 1.46757000E-01 0.021682 3 S 7.05830000E-02 -0.008344 4 S 4.31626500E+06 -0.000000 4 S 6.46342400E+05 -0.000002 4 S 1.47089700E+05 -0.000008 4 S 4.16615200E+04 -0.000036 4 S 1.35907700E+04 -0.000130 4 S 4.90575000E+03 -0.000420 4 S 1.91274600E+03 -0.001232 4 S 7.92604300E+02 -0.003249 4 S 3.44806500E+02 -0.007494 4 S 1.55899900E+02 -0.014101 4 S 7.22309100E+01 -0.016916 4 S 3.27250600E+01 0.004219 4 S 1.56676200E+01 0.068338 4 S 7.50348300E+00 0.109820 4 S 3.31222300E+00 -0.040090 4 S 1.55847100E+00 -0.217474 4 S 6.83914000E-01 -0.246513 4 S 1.46757000E-01 0.273143 4 S 7.05830000E-02 0.574832 5 S 4.31626500E+06 -0.000000 5 S 6.46342400E+05 -0.000003 5 S 1.47089700E+05 -0.000016 5 S 4.16615200E+04 -0.000072 5 S 1.35907700E+04 -0.000246 5 S 4.90575000E+03 -0.000854 5 S 1.91274600E+03 -0.002308 5 S 7.92604300E+02 -0.006728 5 S 3.44806500E+02 -0.013662 5 S 1.55899900E+02 -0.030622 5 S 7.22309100E+01 -0.026311 5 S 3.27250600E+01 -0.009760 5 S 1.56676200E+01 0.180191 5 S 7.50348300E+00 0.152963 5 S 3.31222300E+00 0.055054 5 S 1.55847100E+00 -0.955136 5 S 6.83914000E-01 0.258681 5 S 1.46757000E-01 1.834049 5 S 7.05830000E-02 -0.933324 6 S 4.31626500E+06 -0.000001 6 S 6.46342400E+05 -0.000006 6 S 1.47089700E+05 -0.000028 6 S 4.16615200E+04 -0.000125 6 S 1.35907700E+04 -0.000426 6 S 4.90575000E+03 -0.001499 6 S 1.91274600E+03 -0.003979 6 S 7.92604300E+02 -0.011857 6 S 3.44806500E+02 -0.023467 6 S 1.55899900E+02 -0.054677 6 S 7.22309100E+01 -0.043938 6 S 3.27250600E+01 -0.023761 6 S 1.56676200E+01 0.343593 6 S 7.50348300E+00 0.319296 6 S 3.31222300E+00 -0.134321 6 S 1.55847100E+00 -2.221020 6 S 6.83914000E-01 2.571142 6 S 1.46757000E-01 -0.229240 6 S 7.05830000E-02 -1.832452 7 S 3.14490000E-02 1.000000 8 S 1.40100000E-02 1.000000 9 P 1.77456900E+04 0.000041 9 P 4.20072100E+03 0.000369 9 P 1.36442900E+03 0.002129 9 P 5.22080600E+02 0.009369 9 P 2.21459500E+02 0.033097 9 P 1.00909600E+02 0.094431 9 P 4.84011500E+01 0.208077 9 P 2.39853600E+01 0.332333 9 P 1.21825000E+01 0.332987 9 P 6.24229800E+00 0.156843 9 P 3.11094400E+00 0.021549 9 P 1.50995800E+00 -0.002095 9 P 7.10845000E-01 -0.001739 9 P 2.73190000E-01 -0.000300 9 P 1.04233000E-01 0.000029 10 P 1.77456900E+04 -0.000015 10 P 4.20072100E+03 -0.000130 10 P 1.36442900E+03 -0.000751 10 P 5.22080600E+02 -0.003329 10 P 2.21459500E+02 -0.011912 10 P 1.00909600E+02 -0.034933 10 P 4.84011500E+01 -0.079989 10 P 2.39853600E+01 -0.134636 10 P 1.21825000E+01 -0.138598 10 P 6.24229800E+00 0.030278 10 P 3.11094400E+00 0.333216 10 P 1.50995800E+00 0.456153 10 P 7.10845000E-01 0.285051 10 P 2.73190000E-01 0.046144 10 P 1.04233000E-01 -0.003249 11 P 1.77456900E+04 0.000003 11 P 4.20072100E+03 0.000029 11 P 1.36442900E+03 0.000165 11 P 5.22080600E+02 0.000734 11 P 2.21459500E+02 0.002626 11 P 1.00909600E+02 0.007725 11 P 4.84011500E+01 0.017733 11 P 2.39853600E+01 0.030055 11 P 1.21825000E+01 0.031094 11 P 6.24229800E+00 -0.010048 11 P 3.11094400E+00 -0.088306 11 P 1.50995800E+00 -0.129824 11 P 7.10845000E-01 -0.076937 11 P 2.73190000E-01 0.212661 11 P 1.04233000E-01 0.573061 12 P 1.77456900E+04 0.000005 12 P 4.20072100E+03 0.000042 12 P 1.36442900E+03 0.000241 12 P 5.22080600E+02 0.001085 12 P 2.21459500E+02 0.003831 12 P 1.00909600E+02 0.011423 12 P 4.84011500E+01 0.025792 12 P 2.39853600E+01 0.044818 12 P 1.21825000E+01 0.044598 12 P 6.24229800E+00 -0.011177 12 P 3.11094400E+00 -0.138134 12 P 1.50995800E+00 -0.188285 12 P 7.10845000E-01 -0.107399 12 P 2.73190000E-01 0.444863 12 P 1.04233000E-01 0.640239 13 P 1.77456900E+04 0.000011 13 P 4.20072100E+03 0.000087 13 P 1.36442900E+03 0.000541 13 P 5.22080600E+02 0.002226 13 P 2.21459500E+02 0.008593 13 P 1.00909600E+02 0.023339 13 P 4.84011500E+01 0.058844 13 P 2.39853600E+01 0.088289 13 P 1.21825000E+01 0.123192 13 P 6.24229800E+00 -0.063186 13 P 3.11094400E+00 -0.354902 13 P 1.50995800E+00 -0.619708 13 P 7.10845000E-01 0.812986 13 P 2.73190000E-01 0.819118 13 P 1.04233000E-01 -0.901705 14 P 3.82910000E-02 1.000000 15 P 1.40700000E-02 1.000000 16 D 1.13344000E+02 0.003530 16 D 3.36414000E+01 0.025784 16 D 1.23310000E+01 0.099119 16 D 4.99478000E+00 0.239073 16 D 2.07280000E+00 0.357199 16 D 8.30753000E-01 0.362188 16 D 3.09178000E-01 0.236461 17 D 1.13344000E+02 -0.003890 17 D 3.36414000E+01 -0.028442 17 D 1.23310000E+01 -0.112429 17 D 4.99478000E+00 -0.274257 17 D 2.07280000E+00 -0.315546 17 D 8.30753000E-01 0.057109 17 D 3.09178000E-01 0.563604 18 D 1.13344000E+02 0.005695 18 D 3.36414000E+01 0.042001 18 D 1.23310000E+01 0.173540 18 D 4.99478000E+00 0.410157 18 D 2.07280000E+00 0.113252 18 D 8.30753000E-01 -0.769680 18 D 3.09178000E-01 -0.031643 19 D 1.00130000E-01 1.000000 20 D 3.24300000E-02 1.000000 21 F 3.27580000E+00 1.000000 22 F 7.92000000E-01 1.000000 23 F 2.74900000E-01 1.000000 24 G 2.08970000E+00 1.000000 25 G 7.87160000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d pbe96 is a nonlocal functional; adding pw91lda local functional. Deleted DRIVER restart files NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 11.0 434 Grid pruning is: on Number of quadrature shells: 161 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 Smearing applied: 0.10D-01 (hartree) 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 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 3.68526E-07 Largest S eigenvalue : 3.68526E-07 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 3.69D-07 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -1337.09186150 Renormalizing density from 34.00 to 33 Non-variational initial energy ------------------------------ Total energy = -1311.106509 1-e energy = -1904.664687 2-e energy = 535.887322 HOMO = -0.845297 LUMO = -0.799643 Time after variat. SCF: 61.1 Time prior to 1st pass: 61.2 Grid integrated density: 32.977433572314 Requested integration accuracy: 0.10E-05 sigma= 0.10D-01 eFermi= -0.12560 T*S= -6.79E-08 nel(1)= 19.00 nel(2)= 14.00 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62249194 Stack Space remaining (MW): 62.26 62257764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1335.9440758963 -1.39D+03 1.02D+01 1.27D+01 67.9 1.02D+01 1.09D+01 Grid integrated density: 32.999953006245 Requested integration accuracy: 0.10E-05 sigma= 0.10D-01 eFermi= -0.62052 T*S= -8.82E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 2 -1310.7803572674 2.52D+01 7.72D-01 6.42D+01 74.3 7.46D-01 7.86D+01 Grid integrated density: 32.999953999823 Requested integration accuracy: 0.10E-05 sigma= 0.10D-01 eFermi= -0.51978 T*S= -1.97E-09 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 3 -1334.5344968116 -2.38D+01 1.07D+01 1.19D+01 80.8 1.06D+01 1.04D+01 sigma= 0.10D-01 eFermi= -0.34558 T*S= -1.51E-02 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 4 -1336.5632428514 -2.03D+00 1.01D-02 6.13D+00 87.8 2.51D-02 3.81D+00 sigma= 0.10D-01 eFermi= -0.45797 T*S= -1.28E-13 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 5 -1333.8608223946 2.70D+00 1.32D-02 8.87D+00 95.9 2.53D-02 3.52D+00 sigma= 0.10D-01 eFermi= -0.50732 T*S= -9.85E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 6 -1337.3697461575 -3.51D+00 4.90D-03 2.65D+00 102.7 1.85D-02 1.78D+00 sigma= 0.10D-01 eFermi= -0.46816 T*S= -8.77E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 7 -1337.4747250073 -1.05D-01 2.38D-03 2.60D+00 109.5 3.23D-03 2.14D+00 sigma= 0.10D-01 eFermi= -0.47017 T*S= -5.02E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 8 -1337.9438652565 -4.69D-01 1.07D-03 9.38D-01 115.7 3.84D-03 9.04D-01 sigma= 0.10D-01 eFermi= -0.47449 T*S= -4.90E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 9 -1338.1749119765 -2.31D-01 8.31D-04 4.41D-01 122.0 1.52D-03 4.53D-01 sigma= 0.10D-01 eFermi= -0.47787 T*S= -4.18E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 10 -1338.1069091509 6.80D-02 2.58D-04 5.67D-01 129.0 1.09D-03 6.04D-01 sigma= 0.10D-01 eFermi= -0.47572 T*S= -3.70E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 11 -1338.1759469669 -6.90D-02 2.44D-04 3.73D-01 136.1 1.17D-03 4.19D-01 sigma= 0.10D-01 eFermi= -0.45860 T*S= -1.44E-03 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 12 -1338.2342640569 -5.83D-02 4.69D-04 2.08D-01 143.8 1.32D-03 2.38D-01 sigma= 0.10D-01 eFermi= -0.45657 T*S= -5.67E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 13 -1338.2862632183 -5.20D-02 2.64D-04 5.19D-02 150.4 1.62D-03 6.74D-02 sigma= 0.10D-01 eFermi= -0.45621 T*S= -4.90E-04 nel(1)= 19.00 nel(2)= 14.00 Resetting Diis d= 0,ls=0.0,diis 14 -1338.3075396469 -2.13D-02 8.20D-05 7.67D-05 156.8 1.53D-04 6.38D-05 sigma= 0.10D-01 eFermi= -0.46125 T*S= -8.62E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 15 -1338.3079778277 -4.38D-04 1.58D-04 1.31D-04 163.9 1.51D-03 1.43D-04 sigma= 0.10D-01 eFermi= -0.45550 T*S= -4.90E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 16 -1338.2972021322 1.08D-02 1.47D-04 2.83D-02 170.0 1.38D-03 3.50D-02 sigma= 0.10D-01 eFermi= -0.45585 T*S= -4.86E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 17 -1338.3076424908 -1.04D-02 1.60D-05 6.53D-06 176.2 6.35D-05 9.41D-06 sigma= 0.10D-01 eFermi= -0.45576 T*S= -4.96E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 18 -1338.3076523864 -9.90D-06 8.63D-06 1.81D-05 183.3 4.00D-05 2.46D-05 sigma= 0.10D-01 eFermi= -0.45580 T*S= -4.95E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 19 -1338.3076500575 2.33D-06 1.90D-06 9.52D-08 189.4 3.69D-06 7.22D-08 sigma= 0.10D-01 eFermi= -0.45580 T*S= -4.94E-04 nel(1)= 19.00 nel(2)= 14.00 d= 0,ls=0.0,diis 20 -1338.3076495230 5.34D-07 7.42D-07 3.53D-08 197.3 1.34D-06 3.61D-08 Total DFT energy = -1338.307649523045 One electron energy = -1954.339206496542 Coulomb energy = 621.912935670922 Exchange-Corr. energy = -63.551741536925 Nuclear repulsion energy = 57.670857129651 Numeric. integr. density = 32.999997349137 Total iterative time = 136.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.550670D+02 MO Center= -4.5D-01, -3.6D-18, 4.7D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988300 1 Fe s 2 -0.161997 1 Fe s 3 0.041834 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.989413D+01 MO Center= -4.5D-01, -5.7D-16, 1.7D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.975063 1 Fe s 1 0.177751 1 Fe s 5 0.079513 1 Fe s 4 -0.055547 1 Fe s 3 0.048481 1 Fe s 6 0.039145 1 Fe s 7 0.036553 1 Fe s 33 -0.034759 1 Fe dyy 35 -0.034759 1 Fe dzz 30 -0.032140 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.583677D+01 MO Center= -4.5D-01, 2.8D-16, -1.9D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.000204 1 Fe py 16 -0.071625 1 Fe py 19 0.059554 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.583677D+01 MO Center= -4.5D-01, -8.9D-18, -1.4D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.000204 1 Fe pz 17 -0.071625 1 Fe pz 20 0.059554 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.581300D+01 MO Center= -4.5D-01, 1.3D-16, 7.9D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000051 1 Fe px 15 -0.066371 1 Fe px 18 0.052557 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.906362D+01 MO Center= 1.5D+00, 6.9D-17, 2.0D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.552876 2 O s 121 0.462068 2 O s 129 0.036156 2 O s 125 0.025578 2 O s Vector 7 Occ=1.000000D+00 E=-3.689013D+00 MO Center= -4.5D-01, -1.8D-15, -8.0D-16, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.836739 1 Fe s 4 -0.239852 1 Fe s 6 -0.082151 1 Fe s 33 0.076399 1 Fe dyy 35 0.076399 1 Fe dzz 5 0.056384 1 Fe s 30 0.055286 1 Fe dxx 2 -0.050429 1 Fe s 48 0.041514 1 Fe dxx 51 0.039628 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.518300D+00 MO Center= -4.5D-01, 1.1D-15, -1.7D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.009847 1 Fe py 19 0.210681 1 Fe py 16 -0.201443 1 Fe py 22 -0.028239 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.518300D+00 MO Center= -4.5D-01, -8.3D-17, 9.1D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.009847 1 Fe pz 20 0.210681 1 Fe pz 17 -0.201443 1 Fe pz 23 -0.028239 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.471017D+00 MO Center= -4.5D-01, 2.6D-16, -2.2D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.009122 1 Fe px 18 0.251320 1 Fe px 15 -0.237991 1 Fe px 21 -0.033123 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.095523D+00 MO Center= 1.4D+00, -1.9D-16, 8.8D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.620317 2 O s 129 0.395669 2 O s 121 -0.199643 2 O s 18 0.134168 1 Fe px 120 -0.130562 2 O s 15 -0.092906 1 Fe px 30 0.076403 1 Fe dxx 12 -0.049796 1 Fe px 3 -0.040275 1 Fe s 126 -0.038386 2 O px Vector 12 Occ=1.000000D+00 E=-6.189767D-01 MO Center= -4.5D-01, 1.3D-15, -7.6D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.670718 1 Fe dyz 52 0.083029 1 Fe dyz 46 0.044454 1 Fe dyz 116 0.033986 1 Fe gyyyz 118 0.033986 1 Fe gyzzz Vector 13 Occ=1.000000D+00 E=-6.189744D-01 MO Center= -4.5D-01, -2.9D-15, 7.0D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.835364 1 Fe dyy 35 -0.835364 1 Fe dzz 51 0.041513 1 Fe dyy 53 -0.041513 1 Fe dzz Vector 14 Occ=1.000000D+00 E=-6.128415D-01 MO Center= 2.6D-01, -6.5D-16, 7.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.793696 1 Fe dxx 33 -0.368657 1 Fe dyy 35 -0.368657 1 Fe dzz 126 -0.256048 2 O px 130 -0.185737 2 O px 122 -0.175067 2 O px 18 0.138869 1 Fe px 129 -0.110259 2 O s 125 -0.105227 2 O s 15 -0.100793 1 Fe px Vector 15 Occ=1.000000D+00 E=-5.965551D-01 MO Center= 4.4D-02, 3.5D-15, 2.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.426529 1 Fe dxy 127 0.225431 2 O py 131 0.182603 2 O py 123 0.154203 2 O py 49 0.094429 1 Fe dxy 43 0.048363 1 Fe dxy Vector 16 Occ=1.000000D+00 E=-5.965550D-01 MO Center= 4.4D-02, -2.0D-15, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.426525 1 Fe dxz 128 0.225434 2 O pz 132 0.182604 2 O pz 124 0.154205 2 O pz 50 0.094429 1 Fe dxz 44 0.048363 1 Fe dxz Vector 17 Occ=1.000000D+00 E=-5.266353D-01 MO Center= 8.9D-01, 5.8D-16, 6.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.886970 1 Fe dxz 128 -0.405303 2 O pz 132 -0.339929 2 O pz 124 -0.278353 2 O pz 20 -0.071502 1 Fe pz 82 -0.040099 1 Fe fxxz 38 -0.032206 1 Fe dxz 50 0.032092 1 Fe dxz 136 -0.031159 2 O pz 112 0.030671 1 Fe gxyyz Vector 18 Occ=1.000000D+00 E=-5.266351D-01 MO Center= 8.9D-01, 1.3D-14, 4.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.886963 1 Fe dxy 127 -0.405304 2 O py 131 -0.339930 2 O py 123 -0.278354 2 O py 19 -0.071502 1 Fe py 81 -0.040099 1 Fe fxxy 37 -0.032206 1 Fe dxy 49 0.032091 1 Fe dxy 135 -0.031159 2 O py 111 0.030671 1 Fe gxyyy Vector 19 Occ=1.000000D+00 E=-5.232539D-01 MO Center= 4.8D-01, -1.5D-14, -6.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.481441 1 Fe dxx 33 -0.312736 1 Fe dyy 35 -0.312736 1 Fe dzz 126 0.311700 2 O px 130 0.252837 2 O px 122 0.214914 2 O px 4 -0.151884 1 Fe s 3 0.145678 1 Fe s 5 -0.123988 1 Fe s 18 -0.108883 1 Fe px Vector 20 Occ=0.000000D+00 E=-4.077256D-01 MO Center= -7.7D-01, 4.3D-15, 4.3D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.292690 1 Fe s 5 0.284595 1 Fe s 30 0.241269 1 Fe dxx 126 0.197426 2 O px 6 -0.190267 1 Fe s 18 -0.170014 1 Fe px 130 0.168776 2 O px 122 0.134670 2 O px 3 -0.129046 1 Fe s 15 -0.119784 1 Fe px Vector 21 Occ=0.000000D+00 E=-2.620615D-01 MO Center= -5.8D-01, -1.2D-14, 4.2D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.965784 1 Fe py 25 0.287660 1 Fe py 19 -0.137497 1 Fe py 127 -0.107400 2 O py 31 0.099141 1 Fe dxy 131 -0.096619 2 O py 49 -0.093008 1 Fe dxy 123 -0.073175 2 O py 37 -0.054785 1 Fe dxy 135 -0.047006 2 O py Vector 22 Occ=0.000000D+00 E=-2.620614D-01 MO Center= -5.8D-01, 9.8D-16, 7.5D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965784 1 Fe pz 26 0.287660 1 Fe pz 20 -0.137497 1 Fe pz 128 -0.107399 2 O pz 32 0.099141 1 Fe dxz 132 -0.096619 2 O pz 50 -0.093008 1 Fe dxz 124 -0.073175 2 O pz 38 -0.054784 1 Fe dxz 136 -0.047006 2 O pz Vector 23 Occ=0.000000D+00 E=-1.793654D-01 MO Center= -3.1D-01, 9.1D-15, -6.5D-15, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.111044 1 Fe px 24 0.558483 1 Fe px 18 -0.499000 1 Fe px 7 0.282567 1 Fe s 129 -0.243062 2 O s 125 -0.180704 2 O s 30 0.167139 1 Fe dxx 48 -0.128082 1 Fe dxx 133 -0.126665 2 O s 130 0.110649 2 O px Vector 24 Occ=0.000000D+00 E=-1.195883D-01 MO Center= -1.5D+00, -1.7D-14, 1.1D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.748561 1 Fe s 5 -0.475009 1 Fe s 7 0.432196 1 Fe s 6 0.306269 1 Fe s 4 -0.288661 1 Fe s 18 0.199049 1 Fe px 24 -0.181687 1 Fe px 15 -0.156887 1 Fe px 27 -0.131256 1 Fe px 133 0.106259 2 O s Vector 25 Occ=0.000000D+00 E=-9.133033D-02 MO Center= -4.5D-01, -1.3D-14, 8.8D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.639322 1 Fe dyy 59 -0.639322 1 Fe dzz 51 0.311448 1 Fe dyy 53 -0.311448 1 Fe dzz 33 -0.116164 1 Fe dyy 35 0.116164 1 Fe dzz 39 0.042148 1 Fe dyy 41 -0.042148 1 Fe dzz Vector 26 Occ=0.000000D+00 E=-9.133032D-02 MO Center= -4.5D-01, -1.9D-14, 8.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.278637 1 Fe dyz 52 0.622906 1 Fe dyz 34 -0.232325 1 Fe dyz 40 0.084295 1 Fe dyz 84 -0.027094 1 Fe fxyz Vector 27 Occ=0.000000D+00 E=-8.156284D-02 MO Center= 7.4D-02, 5.6D-14, -8.0D-14, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.915773 1 Fe py 16 -0.800822 1 Fe py 19 0.276833 1 Fe py 55 0.243933 1 Fe dxy 25 0.151052 1 Fe py 49 0.103765 1 Fe dxy 13 -0.062612 1 Fe py 135 0.060313 2 O py 31 -0.047220 1 Fe dxy Vector 28 Occ=0.000000D+00 E=-8.156283D-02 MO Center= 7.4D-02, 2.7D-14, -7.0D-14, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.915773 1 Fe pz 17 -0.800822 1 Fe pz 20 0.276833 1 Fe pz 56 0.243935 1 Fe dxz 26 0.151052 1 Fe pz 50 0.103766 1 Fe dxz 14 -0.062612 1 Fe pz 136 0.060313 2 O pz 32 -0.047221 1 Fe dxz Vector 29 Occ=0.000000D+00 E=-7.848629D-02 MO Center= -1.1D+00, -6.1D-15, 1.4D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.500710 1 Fe dxz 50 0.510435 1 Fe dxz 17 0.288073 1 Fe pz 29 -0.234252 1 Fe pz 32 -0.197289 1 Fe dxz 136 -0.138401 2 O pz 128 -0.101440 2 O pz 26 0.095288 1 Fe pz 132 -0.090441 2 O pz 82 -0.070356 1 Fe fxxz Vector 30 Occ=0.000000D+00 E=-7.848628D-02 MO Center= -1.1D+00, -1.0D-13, -8.8D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.500710 1 Fe dxy 49 0.510436 1 Fe dxy 16 0.288072 1 Fe py 28 -0.234251 1 Fe py 31 -0.197288 1 Fe dxy 135 -0.138401 2 O py 127 -0.101440 2 O py 25 0.095288 1 Fe py 131 -0.090441 2 O py 81 -0.070356 1 Fe fxxy Vector 31 Occ=0.000000D+00 E=-7.510495D-02 MO Center= 1.7D+00, 9.4D-14, -1.4D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.713032 1 Fe px 54 0.570106 1 Fe dxx 8 0.395851 1 Fe s 57 -0.385932 1 Fe dyy 59 -0.385933 1 Fe dzz 15 -0.300476 1 Fe px 133 -0.269852 2 O s 48 0.219345 1 Fe dxx 129 -0.175920 2 O s 51 -0.169227 1 Fe dyy Vector 32 Occ=0.000000D+00 E=-5.599689D-02 MO Center= -1.9D+00, -1.1D-14, -1.7D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.354039 1 Fe px 27 -1.032710 1 Fe px 24 1.010683 1 Fe px 133 -0.999128 2 O s 18 -0.773039 1 Fe px 54 0.692317 1 Fe dxx 7 0.686634 1 Fe s 57 -0.599688 1 Fe dyy 59 -0.599689 1 Fe dzz 4 0.176944 1 Fe s Vector 33 Occ=0.000000D+00 E=-4.046613D-02 MO Center= -1.3D+00, -3.8D-15, 1.5D-13, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.826019 1 Fe s 54 -1.820505 1 Fe dxx 57 -1.603297 1 Fe dyy 59 -1.603297 1 Fe dzz 15 0.627658 1 Fe px 51 -0.538700 1 Fe dyy 53 -0.538700 1 Fe dzz 18 -0.490271 1 Fe px 133 -0.460430 2 O s 48 -0.425421 1 Fe dxx Vector 34 Occ=0.000000D+00 E= 3.907730D-03 MO Center= -4.4D-01, 3.1D-14, 6.8D-16, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.639934 1 Fe py 25 -2.416256 1 Fe py 28 1.438638 1 Fe py 19 -0.785681 1 Fe py 13 0.434091 1 Fe py 86 -0.315578 1 Fe fyyy 88 -0.315584 1 Fe fyzz 81 -0.305988 1 Fe fxxy 71 -0.103831 1 Fe fxxy 76 -0.096410 1 Fe fyyy Vector 35 Occ=0.000000D+00 E= 3.907742D-03 MO Center= -4.4D-01, 3.5D-15, -1.2D-13, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.639935 1 Fe pz 26 -2.416256 1 Fe pz 29 1.438637 1 Fe pz 20 -0.785682 1 Fe pz 14 0.434091 1 Fe pz 87 -0.315584 1 Fe fyyz 89 -0.315578 1 Fe fzzz 82 -0.305988 1 Fe fxxz 72 -0.103831 1 Fe fxxz 77 -0.096408 1 Fe fyyz Vector 36 Occ=0.000000D+00 E= 2.466537D-02 MO Center= 1.5D-01, -1.3D-14, -1.1D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.655656 1 Fe px 15 -1.575093 1 Fe px 133 -1.346465 2 O s 27 -1.243894 1 Fe px 48 1.030529 1 Fe dxx 8 -0.993788 1 Fe s 57 0.603524 1 Fe dyy 59 0.603523 1 Fe dzz 134 0.349346 2 O px 12 -0.275674 1 Fe px Vector 37 Occ=0.000000D+00 E= 5.307694D-02 MO Center= -4.6D-01, -9.6D-15, -2.1D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.124427 1 Fe dyz 58 -1.755140 1 Fe dyz 34 -0.576858 1 Fe dyz 116 0.106360 1 Fe gyyyz 118 0.106360 1 Fe gyzzz 109 0.103699 1 Fe gxxyz 40 -0.089232 1 Fe dyz 84 -0.051354 1 Fe fxyz 94 0.025974 1 Fe gxxyz Vector 38 Occ=0.000000D+00 E= 5.307857D-02 MO Center= -4.6D-01, -2.5D-14, -1.1D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.062212 1 Fe dyy 53 -1.062210 1 Fe dzz 57 -0.877564 1 Fe dyy 59 0.877568 1 Fe dzz 33 -0.288427 1 Fe dyy 35 0.288427 1 Fe dzz 115 0.053179 1 Fe gyyyy 119 -0.053179 1 Fe gzzzz 108 0.051848 1 Fe gxxyy 110 -0.051848 1 Fe gxxzz Vector 39 Occ=0.000000D+00 E= 6.514566D-02 MO Center= 6.8D-01, -6.6D-14, -1.1D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.001268 1 Fe s 8 3.890826 1 Fe s 57 -3.298524 1 Fe dyy 59 -3.298523 1 Fe dzz 54 -2.674867 1 Fe dxx 51 -1.909805 1 Fe dyy 53 -1.909806 1 Fe dzz 5 -1.883116 1 Fe s 134 -1.442922 2 O px 15 -1.390351 1 Fe px Vector 40 Occ=0.000000D+00 E= 6.603458D-02 MO Center= -3.1D-01, 6.6D-14, 4.4D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.541854 1 Fe dxy 55 -1.341079 1 Fe dxy 31 -0.670973 1 Fe dxy 135 -0.476059 2 O py 16 0.402546 1 Fe py 25 0.262437 1 Fe py 19 -0.214656 1 Fe py 37 -0.171857 1 Fe dxy 111 0.133936 1 Fe gxyyy 113 0.133935 1 Fe gxyzz Vector 41 Occ=0.000000D+00 E= 6.603460D-02 MO Center= -3.1D-01, 2.9D-16, 1.0D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.541854 1 Fe dxz 56 -1.341080 1 Fe dxz 32 -0.670973 1 Fe dxz 136 -0.476058 2 O pz 17 0.402546 1 Fe pz 26 0.262436 1 Fe pz 20 -0.214656 1 Fe pz 38 -0.171857 1 Fe dxz 112 0.133935 1 Fe gxyyz 114 0.133936 1 Fe gxzzz Vector 42 Occ=0.000000D+00 E= 8.219985D-02 MO Center= 2.1D-01, 1.1D-13, 3.4D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.664287 1 Fe s 15 4.434497 1 Fe px 8 3.902750 1 Fe s 54 -3.526287 1 Fe dxx 57 -3.228639 1 Fe dyy 59 -3.228639 1 Fe dzz 133 -2.851235 2 O s 18 -2.690134 1 Fe px 134 2.628509 2 O px 51 -0.935525 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 8.324437D-02 MO Center= 1.1D+00, -8.6D-16, -3.6D-13, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.258239 2 O pz 56 -1.454071 1 Fe dxz 26 -1.099980 1 Fe pz 17 -0.945903 1 Fe pz 50 -0.679718 1 Fe dxz 20 0.476881 1 Fe pz 132 -0.433810 2 O pz 82 0.172230 1 Fe fxxz 29 0.167918 1 Fe pz 14 -0.162353 1 Fe pz Vector 44 Occ=0.000000D+00 E= 8.324443D-02 MO Center= 1.1D+00, -8.5D-14, 5.9D-16, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.258239 2 O py 55 -1.454071 1 Fe dxy 25 -1.099980 1 Fe py 16 -0.945903 1 Fe py 49 -0.679717 1 Fe dxy 19 0.476881 1 Fe py 131 -0.433810 2 O py 81 0.172230 1 Fe fxxy 28 0.167918 1 Fe py 13 -0.162354 1 Fe py Vector 45 Occ=0.000000D+00 E= 1.144184D-01 MO Center= 2.5D-03, -2.0D-14, -2.2D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.617176 1 Fe px 133 2.480997 2 O s 129 -2.384314 2 O s 18 -2.240814 1 Fe px 24 -1.909137 1 Fe px 54 -1.713107 1 Fe dxx 48 1.079363 1 Fe dxx 8 0.814156 1 Fe s 51 -0.735288 1 Fe dyy 53 -0.735288 1 Fe dzz Vector 46 Occ=0.000000D+00 E= 2.224536D-01 MO Center= 5.3D-01, 3.5D-14, 1.1D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 19.124931 1 Fe px 133 -13.745430 2 O s 18 -12.151443 1 Fe px 7 6.795569 1 Fe s 134 5.038460 2 O px 48 3.963341 1 Fe dxx 24 2.813439 1 Fe px 5 2.615773 1 Fe s 4 2.381978 1 Fe s 12 2.114608 1 Fe px Vector 47 Occ=0.000000D+00 E= 3.305541D-01 MO Center= -4.5D-01, -1.6D-12, -1.6D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.768348 1 Fe py 19 -3.689414 1 Fe py 81 -2.433937 1 Fe fxxy 86 -2.341050 1 Fe fyyy 88 -2.341000 1 Fe fyzz 25 -2.169612 1 Fe py 13 1.747885 1 Fe py 28 0.674198 1 Fe py 76 -0.610456 1 Fe fyyy 78 -0.610463 1 Fe fyzz Vector 48 Occ=0.000000D+00 E= 3.305541D-01 MO Center= -4.5D-01, 1.3D-15, -1.4D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.768347 1 Fe pz 20 -3.689413 1 Fe pz 82 -2.433938 1 Fe fxxz 87 -2.341000 1 Fe fyyz 89 -2.341050 1 Fe fzzz 26 -2.169612 1 Fe pz 14 1.747885 1 Fe pz 29 0.674198 1 Fe pz 77 -0.610463 1 Fe fyyz 79 -0.610456 1 Fe fzzz Vector 49 Occ=0.000000D+00 E= 3.316624D-01 MO Center= -7.6D-01, 1.5D-12, 1.1D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 20.650567 1 Fe s 48 -6.225618 1 Fe dxx 51 -5.951136 1 Fe dyy 53 -5.951136 1 Fe dzz 57 -5.409601 1 Fe dyy 59 -5.409601 1 Fe dzz 54 -5.210424 1 Fe dxx 8 4.258453 1 Fe s 33 -1.577245 1 Fe dyy 35 -1.577245 1 Fe dzz Vector 50 Occ=0.000000D+00 E= 3.998702D-01 MO Center= 1.8D-01, 6.6D-14, 7.7D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.939510 1 Fe px 18 -13.143330 1 Fe px 133 -7.714402 2 O s 48 3.882129 1 Fe dxx 134 3.881618 2 O px 12 3.198778 1 Fe px 80 -3.154770 1 Fe fxxx 83 -2.815629 1 Fe fxyy 85 -2.815629 1 Fe fxzz 5 1.964161 1 Fe s Vector 51 Occ=0.000000D+00 E= 5.056045D-01 MO Center= -4.0D-01, 4.3D-17, 6.3D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.828930 1 Fe fxyz 40 -0.342521 1 Fe dyz 34 -0.247991 1 Fe dyz 147 0.219824 2 O dyz 52 0.177671 1 Fe dyz 74 -0.158602 1 Fe fxyz 116 0.114662 1 Fe gyyyz 118 0.114662 1 Fe gyzzz 109 0.100929 1 Fe gxxyz 64 0.082385 1 Fe fxyz Vector 52 Occ=0.000000D+00 E= 5.056059D-01 MO Center= -4.0D-01, 4.9D-16, 5.1D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.914461 1 Fe fxyy 85 -1.914461 1 Fe fxzz 39 -0.171296 1 Fe dyy 41 0.171296 1 Fe dzz 33 -0.124033 1 Fe dyy 35 0.124033 1 Fe dzz 146 0.109912 2 O dyy 148 -0.109912 2 O dzz 51 0.088857 1 Fe dyy 53 -0.088856 1 Fe dzz Vector 53 Occ=0.000000D+00 E= 5.202278D-01 MO Center= -4.5D-01, -3.2D-15, 4.2D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.411107 1 Fe fyzz 86 -0.803650 1 Fe fyyy 78 -0.079380 1 Fe fyzz 68 0.052486 1 Fe fyzz 113 -0.036426 1 Fe gxyzz 76 0.026511 1 Fe fyyy Vector 54 Occ=0.000000D+00 E= 5.202278D-01 MO Center= -4.5D-01, 4.4D-15, 1.8D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.411107 1 Fe fyyz 89 -0.803650 1 Fe fzzz 77 -0.079380 1 Fe fyyz 67 0.052486 1 Fe fyyz 112 -0.036426 1 Fe gxyyz 79 0.026510 1 Fe fzzz Vector 55 Occ=0.000000D+00 E= 5.688304D-01 MO Center= 4.4D-02, 2.6D-15, 4.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.215471 1 Fe dxz 82 1.864394 1 Fe fxxz 32 1.625886 1 Fe dxz 50 -0.915645 1 Fe dxz 107 -0.792592 1 Fe gxxxz 112 -0.745871 1 Fe gxyyz 114 -0.745874 1 Fe gxzzz 17 0.739045 1 Fe pz 20 -0.573571 1 Fe pz 87 -0.536027 1 Fe fyyz Vector 56 Occ=0.000000D+00 E= 5.688304D-01 MO Center= 4.4D-02, 3.7D-15, -3.2D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.215473 1 Fe dxy 81 1.864394 1 Fe fxxy 31 1.625887 1 Fe dxy 49 -0.915646 1 Fe dxy 106 -0.792593 1 Fe gxxxy 111 -0.745875 1 Fe gxyyy 113 -0.745872 1 Fe gxyzz 16 0.739044 1 Fe py 19 -0.573570 1 Fe py 86 -0.535907 1 Fe fyyy Vector 57 Occ=0.000000D+00 E= 6.064124D-01 MO Center= -4.1D-01, -6.3D-15, 1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.068415 1 Fe dyy 41 -2.068414 1 Fe dzz 33 1.556370 1 Fe dyy 35 -1.556370 1 Fe dzz 51 -1.076040 1 Fe dyy 53 1.076041 1 Fe dzz 108 -0.711469 1 Fe gxxyy 110 0.711469 1 Fe gxxzz 115 -0.701330 1 Fe gyyyy 119 0.701330 1 Fe gzzzz Vector 58 Occ=0.000000D+00 E= 6.064283D-01 MO Center= -4.1D-01, -2.3D-14, -5.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.136773 1 Fe dyz 34 3.112643 1 Fe dyz 52 -2.152057 1 Fe dyz 109 -1.422877 1 Fe gxxyz 116 -1.402588 1 Fe gyyyz 118 -1.402588 1 Fe gyzzz 46 0.844732 1 Fe dyz 58 0.753923 1 Fe dyz 101 -0.373986 1 Fe gyyyz 103 -0.373986 1 Fe gyzzz Vector 59 Occ=0.000000D+00 E= 6.257515D-01 MO Center= -7.4D-01, 6.5D-15, -2.3D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.465650 1 Fe dxy 31 2.625517 1 Fe dxy 49 -2.298131 1 Fe dxy 81 -1.534404 1 Fe fxxy 111 -1.192047 1 Fe gxyyy 113 -1.192052 1 Fe gxyzz 106 -1.165519 1 Fe gxxxy 16 -1.091852 1 Fe py 19 0.762473 1 Fe py 43 0.712303 1 Fe dxy Vector 60 Occ=0.000000D+00 E= 6.257516D-01 MO Center= -7.4D-01, 2.0D-15, -7.5D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.465651 1 Fe dxz 32 2.625518 1 Fe dxz 50 -2.298131 1 Fe dxz 82 -1.534403 1 Fe fxxz 112 -1.192053 1 Fe gxyyz 114 -1.192048 1 Fe gxzzz 107 -1.165519 1 Fe gxxxz 17 -1.091852 1 Fe pz 20 0.762473 1 Fe pz 44 0.712303 1 Fe dxz Vector 61 Occ=0.000000D+00 E= 6.676632D-01 MO Center= -6.8D-01, -6.1D-14, -1.8D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 14.901089 1 Fe px 18 -11.252442 1 Fe px 133 -3.842409 2 O s 7 3.719924 1 Fe s 129 -3.653277 2 O s 36 -3.461397 1 Fe dxx 5 3.246664 1 Fe s 30 -2.578177 1 Fe dxx 48 2.202603 1 Fe dxx 4 2.093464 1 Fe s Vector 62 Occ=0.000000D+00 E= 8.120986D-01 MO Center= 1.7D+00, 5.5D-14, 1.2D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 12.164289 1 Fe px 133 -8.528344 2 O s 18 -7.481632 1 Fe px 48 3.380630 1 Fe dxx 130 2.498911 2 O px 129 2.264229 2 O s 83 -1.626089 1 Fe fxyy 85 -1.626089 1 Fe fxzz 12 1.574080 1 Fe px 24 1.482921 1 Fe px Vector 63 Occ=0.000000D+00 E= 8.448397D-01 MO Center= 1.1D+00, 9.4D-13, 7.0D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 9.156248 1 Fe px 18 -8.222589 1 Fe px 129 7.379125 2 O s 133 -6.354749 2 O s 134 2.477827 2 O px 130 -2.393408 2 O px 125 -2.271114 2 O s 39 1.764190 1 Fe dyy 41 1.764190 1 Fe dzz 7 1.617459 1 Fe s Vector 64 Occ=0.000000D+00 E= 8.478032D-01 MO Center= 1.5D+00, -1.2D-15, -7.4D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 2.011125 2 O pz 136 -1.455793 2 O pz 20 1.433075 1 Fe pz 17 -1.255115 1 Fe pz 82 -0.968209 1 Fe fxxz 128 -0.781302 2 O pz 38 -0.665066 1 Fe dxz 56 0.613947 1 Fe dxz 32 -0.574798 1 Fe dxz 26 0.532766 1 Fe pz Vector 65 Occ=0.000000D+00 E= 8.478034D-01 MO Center= 1.5D+00, -9.7D-13, 8.4D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.011125 2 O py 135 -1.455793 2 O py 19 1.433075 1 Fe py 16 -1.255116 1 Fe py 81 -0.968209 1 Fe fxxy 127 -0.781302 2 O py 37 -0.665066 1 Fe dxy 55 0.613947 1 Fe dxy 31 -0.574798 1 Fe dxy 25 0.532766 1 Fe py Vector 66 Occ=0.000000D+00 E= 8.714500D-01 MO Center= -3.7D-01, -4.9D-13, -1.1D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 19.775210 1 Fe s 5 9.776237 1 Fe s 48 -8.928767 1 Fe dxx 36 -8.295309 1 Fe dxx 39 -8.160093 1 Fe dyy 41 -8.160093 1 Fe dzz 51 -7.738473 1 Fe dyy 53 -7.738473 1 Fe dzz 30 -7.014589 1 Fe dxx 33 -6.921314 1 Fe dyy Vector 67 Occ=0.000000D+00 E= 9.662644D-01 MO Center= 3.1D-02, -1.4D-13, -1.4D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.026091 1 Fe s 7 4.897004 1 Fe s 15 4.701079 1 Fe px 129 -4.169328 2 O s 39 -4.017683 1 Fe dyy 41 -4.017684 1 Fe dzz 33 -3.204669 1 Fe dyy 35 -3.204669 1 Fe dzz 6 -2.992946 1 Fe s 83 -2.967847 1 Fe fxyy Vector 68 Occ=0.000000D+00 E= 1.187643D+00 MO Center= -4.6D-01, 6.1D-13, -5.5D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 32.709573 1 Fe py 16 -23.435992 1 Fe py 86 -5.264852 1 Fe fyyy 88 -5.264854 1 Fe fyzz 81 -5.068268 1 Fe fxxy 13 2.348795 1 Fe py 22 -1.461112 1 Fe py 25 -1.264138 1 Fe py 71 -1.155374 1 Fe fxxy 76 -1.127302 1 Fe fyyy Vector 69 Occ=0.000000D+00 E= 1.187643D+00 MO Center= -4.6D-01, 8.8D-15, -1.2D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 32.709575 1 Fe pz 17 -23.435994 1 Fe pz 87 -5.264854 1 Fe fyyz 89 -5.264852 1 Fe fzzz 82 -5.068268 1 Fe fxxz 14 2.348795 1 Fe pz 23 -1.461112 1 Fe pz 26 -1.264138 1 Fe pz 72 -1.155375 1 Fe fxxz 77 -1.127297 1 Fe fyyz Vector 70 Occ=0.000000D+00 E= 1.211643D+00 MO Center= 1.3D+00, -2.9D-15, 3.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 1.718308 2 O dyz 84 -1.018906 1 Fe fxyz 109 0.353315 1 Fe gxxyz 52 -0.181261 1 Fe dyz 74 -0.172240 1 Fe fxyz 116 -0.081946 1 Fe gyyyz 118 -0.081946 1 Fe gyzzz 94 -0.064343 1 Fe gxxyz 58 0.041646 1 Fe dyz 40 -0.038965 1 Fe dyz Vector 71 Occ=0.000000D+00 E= 1.211643D+00 MO Center= 1.3D+00, 2.6D-15, 1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.859153 2 O dyy 148 -0.859154 2 O dzz 83 -0.509452 1 Fe fxyy 85 0.509456 1 Fe fxzz 108 0.176656 1 Fe gxxyy 110 -0.176655 1 Fe gxxzz 51 -0.090632 1 Fe dyy 53 0.090631 1 Fe dzz 73 -0.086120 1 Fe fxyy 75 0.086121 1 Fe fxzz Vector 72 Occ=0.000000D+00 E= 1.282365D+00 MO Center= -3.1D-01, 1.7D-13, 4.3D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 28.780720 1 Fe px 15 -16.525858 1 Fe px 80 -7.141799 1 Fe fxxx 83 -5.794642 1 Fe fxyy 85 -5.794641 1 Fe fxzz 133 -5.061225 2 O s 12 3.162767 1 Fe px 129 2.740490 2 O s 48 2.459417 1 Fe dxx 134 2.286260 2 O px Vector 73 Occ=0.000000D+00 E= 1.523306D+00 MO Center= 9.8D-01, 5.2D-17, 1.5D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.461978 1 Fe pz 17 -3.516371 1 Fe pz 82 -2.309424 1 Fe fxxz 145 -1.880448 2 O dxz 38 -1.222191 1 Fe dxz 32 -0.886831 1 Fe dxz 107 0.777219 1 Fe gxxxz 132 0.639792 2 O pz 87 -0.342920 1 Fe fyyz 89 -0.342921 1 Fe fzzz Vector 74 Occ=0.000000D+00 E= 1.523306D+00 MO Center= 9.8D-01, 1.1D-14, -4.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.461976 1 Fe py 16 -3.516369 1 Fe py 81 -2.309423 1 Fe fxxy 144 -1.880448 2 O dxy 37 -1.222191 1 Fe dxy 31 -0.886830 1 Fe dxy 106 0.777219 1 Fe gxxxy 131 0.639792 2 O py 86 -0.342920 1 Fe fyyy 88 -0.342920 1 Fe fyzz Vector 75 Occ=0.000000D+00 E= 1.918084D+00 MO Center= 6.3D-01, -2.1D-14, -1.2D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 5.590277 2 O s 18 -5.048577 1 Fe px 130 -3.457016 2 O px 30 -3.269984 1 Fe dxx 36 -3.002445 1 Fe dxx 39 2.882128 1 Fe dyy 41 2.882128 1 Fe dzz 5 -2.713440 1 Fe s 33 2.444452 1 Fe dyy 35 2.444452 1 Fe dzz Vector 76 Occ=0.000000D+00 E= 2.024749D+00 MO Center= -5.0D-01, -4.8D-13, -2.3D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 14.473471 1 Fe s 7 12.767804 1 Fe s 36 -12.271187 1 Fe dxx 39 -11.454288 1 Fe dyy 41 -11.454286 1 Fe dzz 30 -11.267087 1 Fe dxx 33 -10.376867 1 Fe dyy 35 -10.376864 1 Fe dzz 4 6.734320 1 Fe s 6 -6.602008 1 Fe s Vector 77 Occ=0.000000D+00 E= 2.115992D+00 MO Center= -5.2D-01, -7.2D-15, -7.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.542292 1 Fe dyy 35 -2.542301 1 Fe dzz 39 1.905306 1 Fe dyy 41 -1.905317 1 Fe dzz 115 -1.812528 1 Fe gyyyy 119 1.812528 1 Fe gzzzz 108 -1.769584 1 Fe gxxyy 110 1.769586 1 Fe gxxzz 51 -0.583800 1 Fe dyy 53 0.583795 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.116013D+00 MO Center= -5.2D-01, 3.3D-14, -4.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.084609 1 Fe dyz 40 3.810685 1 Fe dyz 116 -3.625057 1 Fe gyyyz 118 -3.625057 1 Fe gyzzz 109 -3.539163 1 Fe gxxyz 52 -1.167626 1 Fe dyz 46 0.856617 1 Fe dyz 94 -0.660392 1 Fe gxxyz 101 -0.649462 1 Fe gyyyz 103 -0.649462 1 Fe gyzzz Vector 79 Occ=0.000000D+00 E= 2.162194D+00 MO Center= -5.2D-01, 2.2D-14, 3.9D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.316241 1 Fe dxy 37 4.071652 1 Fe dxy 106 -3.907498 1 Fe gxxxy 111 -3.580677 1 Fe gxyyy 113 -3.580679 1 Fe gxyzz 19 -1.417169 1 Fe py 49 -1.281765 1 Fe dxy 16 1.031321 1 Fe py 43 0.918906 1 Fe dxy 96 -0.687493 1 Fe gxyyy Vector 80 Occ=0.000000D+00 E= 2.162194D+00 MO Center= -5.2D-01, 2.0D-14, 4.4D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 5.316241 1 Fe dxz 38 4.071652 1 Fe dxz 107 -3.907498 1 Fe gxxxz 112 -3.580680 1 Fe gxyyz 114 -3.580677 1 Fe gxzzz 20 -1.417168 1 Fe pz 50 -1.281764 1 Fe dxz 17 1.031320 1 Fe pz 44 0.918906 1 Fe dxz 97 -0.687491 1 Fe gxyyz Vector 81 Occ=0.000000D+00 E= 2.209883D+00 MO Center= -4.6D-01, 6.2D-15, 5.7D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.757727 1 Fe fyzz 88 -1.475777 1 Fe fyzz 76 -0.919310 1 Fe fyyy 86 0.491865 1 Fe fyyy 68 0.154529 1 Fe fyzz 113 -0.146974 1 Fe gxyzz 66 -0.051514 1 Fe fyyy 111 0.048848 1 Fe gxyyy Vector 82 Occ=0.000000D+00 E= 2.209883D+00 MO Center= -4.6D-01, -8.4D-15, 1.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.757727 1 Fe fyyz 87 -1.475776 1 Fe fyyz 79 -0.919310 1 Fe fzzz 89 0.491866 1 Fe fzzz 67 0.154530 1 Fe fyyz 112 -0.146974 1 Fe gxyyz 69 -0.051514 1 Fe fzzz 114 0.048848 1 Fe gxzzz Vector 83 Occ=0.000000D+00 E= 2.234090D+00 MO Center= -5.0D-01, 1.4D-14, 9.7D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.344296 1 Fe px 33 2.732375 1 Fe dyy 35 2.732378 1 Fe dzz 39 2.584336 1 Fe dyy 41 2.584338 1 Fe dzz 48 2.540779 1 Fe dxx 133 -2.542167 2 O s 105 2.083807 1 Fe gxxxx 117 -1.943089 1 Fe gyyzz 18 -1.830425 1 Fe px Vector 84 Occ=0.000000D+00 E= 2.252263D+00 MO Center= -3.7D-01, -1.2D-14, -4.1D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.468641 1 Fe fxyz 84 -2.457430 1 Fe fxyz 34 -0.698936 1 Fe dyz 40 -0.527081 1 Fe dyz 116 0.513846 1 Fe gyyyz 118 0.513846 1 Fe gyzzz 109 0.448075 1 Fe gxxyz 64 0.248154 1 Fe fxyz 147 0.200650 2 O dyz 52 0.136790 1 Fe dyz Vector 85 Occ=0.000000D+00 E= 2.252266D+00 MO Center= -3.7D-01, -8.8D-15, -5.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.234318 1 Fe fxyy 75 -2.234319 1 Fe fxzz 83 -1.228714 1 Fe fxyy 85 1.228718 1 Fe fxzz 33 -0.349481 1 Fe dyy 35 0.349472 1 Fe dzz 39 -0.263551 1 Fe dyy 41 0.263543 1 Fe dzz 115 0.256929 1 Fe gyyyy 119 -0.256926 1 Fe gzzzz Vector 86 Occ=0.000000D+00 E= 2.302844D+00 MO Center= -3.5D-01, -5.6D-15, 1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.815257 1 Fe fxxy 19 2.324863 1 Fe py 16 -2.102318 1 Fe py 81 -2.058833 1 Fe fxxy 76 -0.796563 1 Fe fyyy 78 -0.796603 1 Fe fyzz 106 0.729352 1 Fe gxxxy 31 -0.703697 1 Fe dxy 37 -0.550755 1 Fe dxy 111 0.330963 1 Fe gxyyy Vector 87 Occ=0.000000D+00 E= 2.302844D+00 MO Center= -3.5D-01, -2.8D-15, -4.1D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.815257 1 Fe fxxz 20 2.324865 1 Fe pz 17 -2.102320 1 Fe pz 82 -2.058833 1 Fe fxxz 77 -0.796603 1 Fe fyyz 79 -0.796563 1 Fe fzzz 107 0.729352 1 Fe gxxxz 32 -0.703697 1 Fe dxz 38 -0.550754 1 Fe dxz 112 0.330948 1 Fe gxyyz Vector 88 Occ=0.000000D+00 E= 2.489803D+00 MO Center= 3.8D-01, -1.6D-14, -8.1D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 7.276371 1 Fe px 129 5.537214 2 O s 18 -5.399536 1 Fe px 133 -3.978225 2 O s 7 2.703419 1 Fe s 36 -2.654551 1 Fe dxx 30 -2.390036 1 Fe dxx 5 1.919429 1 Fe s 146 -1.713056 2 O dyy 148 -1.713056 2 O dzz Vector 89 Occ=0.000000D+00 E= 2.815336D+00 MO Center= 1.0D+00, -4.9D-14, 3.8D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 8.416100 2 O s 18 -6.146186 1 Fe px 15 4.841836 1 Fe px 133 -3.057929 2 O s 146 -2.245267 2 O dyy 148 -2.245266 2 O dzz 143 -2.103917 2 O dxx 7 1.466139 1 Fe s 30 -1.228739 1 Fe dxx 125 -1.163095 2 O s Vector 90 Occ=0.000000D+00 E= 2.870472D+00 MO Center= -4.5D-01, -1.7D-15, -2.6D-18, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.657030 1 Fe gyyzz 115 -0.777136 1 Fe gyyyy 119 -0.777136 1 Fe gzzzz 102 -0.446600 1 Fe gyyzz 100 0.074302 1 Fe gyyyy 104 0.074302 1 Fe gzzzz 4 -0.045047 1 Fe s Vector 91 Occ=0.000000D+00 E= 2.870474D+00 MO Center= -4.5D-01, -7.7D-16, 1.4D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.105650 1 Fe gyyyz 118 -3.105651 1 Fe gyzzz 101 -0.297601 1 Fe gyyyz 103 0.297600 1 Fe gyzzz Vector 92 Occ=0.000000D+00 E= 2.891325D+00 MO Center= -4.4D-01, 7.8D-16, -2.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.589174 1 Fe gxyzz 111 -2.196393 1 Fe gxyyy 98 -0.637437 1 Fe gxyzz 96 0.212477 1 Fe gxyyy 78 0.060722 1 Fe fyzz Vector 93 Occ=0.000000D+00 E= 2.891325D+00 MO Center= -4.4D-01, 6.1D-16, -1.8D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.589174 1 Fe gxyyz 114 -2.196393 1 Fe gxzzz 97 -0.637437 1 Fe gxyyz 99 0.212477 1 Fe gxzzz 77 0.060722 1 Fe fyyz Vector 94 Occ=0.000000D+00 E= 2.915513D+00 MO Center= -4.2D-01, 8.2D-16, -3.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.081161 1 Fe gxxyz 116 -1.132588 1 Fe gyyyz 118 -1.132588 1 Fe gyzzz 94 -0.668259 1 Fe gxxyz 147 -0.165216 2 O dyz 101 0.121820 1 Fe gyyyz 103 0.121820 1 Fe gyzzz 84 0.079648 1 Fe fxyz 34 -0.049066 1 Fe dyz 141 -0.041068 2 O dyz Vector 95 Occ=0.000000D+00 E= 2.915515D+00 MO Center= -4.2D-01, 1.6D-15, 1.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.540579 1 Fe gxxyy 110 -3.540579 1 Fe gxxzz 115 -0.566296 1 Fe gyyyy 119 0.566296 1 Fe gzzzz 93 -0.334132 1 Fe gxxyy 95 0.334132 1 Fe gxxzz 146 -0.082608 2 O dyy 148 0.082609 2 O dzz 100 0.060908 1 Fe gyyyy 104 -0.060908 1 Fe gzzzz Vector 96 Occ=0.000000D+00 E= 3.025444D+00 MO Center= -4.5D-01, -9.3D-14, -7.0D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.996165 1 Fe py 16 -60.090576 1 Fe py 86 -6.023376 1 Fe fyyy 88 -6.023348 1 Fe fyzz 81 -5.942821 1 Fe fxxy 13 3.944912 1 Fe py 22 -3.496734 1 Fe py 71 -3.461101 1 Fe fxxy 76 -3.379212 1 Fe fyyy 78 -3.379244 1 Fe fyzz Vector 97 Occ=0.000000D+00 E= 3.025444D+00 MO Center= -4.5D-01, -1.8D-14, -2.7D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.996164 1 Fe pz 17 -60.090575 1 Fe pz 87 -6.023348 1 Fe fyyz 89 -6.023376 1 Fe fzzz 82 -5.942821 1 Fe fxxz 14 3.944912 1 Fe pz 23 -3.496734 1 Fe pz 72 -3.461101 1 Fe fxxz 77 -3.379244 1 Fe fyyz 79 -3.379212 1 Fe fzzz Vector 98 Occ=0.000000D+00 E= 3.122985D+00 MO Center= -3.0D-01, 5.8D-14, 6.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 -2.961943 1 Fe gxyyy 113 -2.961940 1 Fe gxyzz 106 2.888378 1 Fe gxxxy 19 -1.908756 1 Fe py 16 1.606540 1 Fe py 81 1.118456 1 Fe fxxy 37 0.838519 1 Fe dxy 31 0.825387 1 Fe dxy 144 0.710173 2 O dxy 131 -0.479904 2 O py Vector 99 Occ=0.000000D+00 E= 3.122985D+00 MO Center= -3.0D-01, -1.9D-16, 2.1D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -2.961939 1 Fe gxyyz 114 -2.961943 1 Fe gxzzz 107 2.888378 1 Fe gxxxz 20 -1.908759 1 Fe pz 17 1.606543 1 Fe pz 82 1.118456 1 Fe fxxz 38 0.838518 1 Fe dxz 32 0.825387 1 Fe dxz 145 0.710173 2 O dxz 132 -0.479904 2 O pz Vector 100 Occ=0.000000D+00 E= 3.133399D+00 MO Center= -4.9D-01, 1.0D-12, 3.2D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 73.125073 1 Fe px 15 -58.531157 1 Fe px 80 -7.214614 1 Fe fxxx 83 -6.824638 1 Fe fxyy 85 -6.824638 1 Fe fxzz 12 4.641272 1 Fe px 21 -3.757219 1 Fe px 73 -3.665709 1 Fe fxyy 75 -3.665709 1 Fe fxzz 70 -3.440756 1 Fe fxxx Vector 101 Occ=0.000000D+00 E= 3.370321D+00 MO Center= 3.3D-01, 1.5D-15, 1.0D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 12.759255 1 Fe px 15 -9.375387 1 Fe px 108 -3.873973 1 Fe gxxyy 110 -3.873974 1 Fe gxxzz 30 2.645942 1 Fe dxx 36 2.631962 1 Fe dxx 130 2.358110 2 O px 133 -2.011823 2 O s 83 -1.606311 1 Fe fxyy 85 -1.606311 1 Fe fxzz Vector 102 Occ=0.000000D+00 E= 4.592034D+00 MO Center= 1.5D+00, 1.1D-16, 2.3D-15, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.585457 2 O pz 124 -1.272103 2 O pz 132 -1.057192 2 O pz 136 0.555556 2 O pz 17 0.335172 1 Fe pz 56 -0.251060 1 Fe dxz 20 -0.241445 1 Fe pz 26 -0.215931 1 Fe pz 112 0.123309 1 Fe gxyyz 114 0.123309 1 Fe gxzzz Vector 103 Occ=0.000000D+00 E= 4.592034D+00 MO Center= 1.5D+00, -9.7D-16, -1.2D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.585457 2 O py 123 -1.272103 2 O py 131 -1.057192 2 O py 135 0.555556 2 O py 16 0.335172 1 Fe py 55 -0.251060 1 Fe dxy 19 -0.241445 1 Fe py 25 -0.215931 1 Fe py 111 0.123309 1 Fe gxyyy 113 0.123309 1 Fe gxyzz Vector 104 Occ=0.000000D+00 E= 4.781177D+00 MO Center= -4.2D-01, -1.3D-13, -1.8D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.164328 1 Fe s 36 8.356981 1 Fe dxx 39 7.969256 1 Fe dyy 41 7.969256 1 Fe dzz 30 7.619444 1 Fe dxx 33 7.217965 1 Fe dyy 35 7.217965 1 Fe dzz 48 5.213653 1 Fe dxx 51 5.094526 1 Fe dyy 53 5.094526 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 5.009154D+00 MO Center= 9.8D-01, -2.0D-15, 4.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 11.801310 1 Fe px 15 -9.852239 1 Fe px 6 -2.180754 1 Fe s 117 1.703465 1 Fe gyyzz 126 1.580134 2 O px 39 -1.568579 1 Fe dyy 41 -1.568579 1 Fe dzz 33 -1.403719 1 Fe dyy 35 -1.403719 1 Fe dzz 83 -1.282251 1 Fe fxyy Vector 106 Occ=0.000000D+00 E= 6.248425D+00 MO Center= -4.2D-01, -1.9D-14, 6.9D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.714391 1 Fe gxxyy 110 -1.714392 1 Fe gxxzz 115 1.711954 1 Fe gyyyy 119 -1.711954 1 Fe gzzzz 33 -1.384033 1 Fe dyy 35 1.384034 1 Fe dzz 39 -1.034920 1 Fe dyy 41 1.034921 1 Fe dzz 45 1.019019 1 Fe dyy 47 -1.019019 1 Fe dzz Vector 107 Occ=0.000000D+00 E= 6.248428D+00 MO Center= -4.2D-01, 2.7D-14, 2.0D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.428781 1 Fe gxxyz 116 3.423903 1 Fe gyyyz 118 3.423902 1 Fe gyzzz 34 -2.768055 1 Fe dyz 40 -2.069866 1 Fe dyz 46 2.038004 1 Fe dyz 52 0.548868 1 Fe dyz 101 -0.256483 1 Fe gyyyz 103 -0.256483 1 Fe gyzzz 141 0.238534 2 O dyz Vector 108 Occ=0.000000D+00 E= 6.281858D+00 MO Center= 1.4D+00, 7.8D-16, -1.3D-16, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.937515 2 O dyz 147 -0.943831 2 O dyz 116 -0.489849 1 Fe gyyyz 118 -0.489849 1 Fe gyzzz 34 0.375246 1 Fe dyz 84 0.299655 1 Fe fxyz 40 0.293073 1 Fe dyz 46 -0.242148 1 Fe dyz 109 -0.201712 1 Fe gxxyz 94 0.158618 1 Fe gxxyz Vector 109 Occ=0.000000D+00 E= 6.281858D+00 MO Center= 1.4D+00, 5.7D-16, -1.7D-15, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.968757 2 O dyy 142 -0.968758 2 O dzz 146 -0.471915 2 O dyy 148 0.471916 2 O dzz 115 -0.244924 1 Fe gyyyy 119 0.244925 1 Fe gzzzz 33 0.187622 1 Fe dyy 35 -0.187624 1 Fe dzz 83 0.149827 1 Fe fxyy 85 -0.149828 1 Fe fxzz Vector 110 Occ=0.000000D+00 E= 6.294911D+00 MO Center= -4.5D-01, 1.3D-14, 1.7D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.560488 1 Fe gxyyy 113 3.560490 1 Fe gxyzz 106 3.445358 1 Fe gxxxy 31 -2.902636 1 Fe dxy 37 -2.208963 1 Fe dxy 43 2.021402 1 Fe dxy 19 0.607916 1 Fe py 49 0.590733 1 Fe dxy 16 -0.310869 1 Fe py 91 -0.246876 1 Fe gxxxy Vector 111 Occ=0.000000D+00 E= 6.294912D+00 MO Center= -4.5D-01, -1.8D-17, 2.0D-14, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.560490 1 Fe gxyyz 114 3.560488 1 Fe gxzzz 107 3.445358 1 Fe gxxxz 32 -2.902636 1 Fe dxz 38 -2.208963 1 Fe dxz 44 2.021402 1 Fe dxz 20 0.607916 1 Fe pz 50 0.590733 1 Fe dxz 17 -0.310869 1 Fe pz 92 -0.246876 1 Fe gxxxz Vector 112 Occ=0.000000D+00 E= 6.394424D+00 MO Center= -2.7D-01, 6.3D-15, -2.1D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.926675 1 Fe px 18 -3.233252 1 Fe px 105 -2.104664 1 Fe gxxxx 117 1.995358 1 Fe gyyzz 30 1.586001 1 Fe dxx 21 1.432259 1 Fe px 36 1.263540 1 Fe dxx 129 -1.261446 2 O s 33 -1.254799 1 Fe dyy 35 -1.254799 1 Fe dzz Vector 113 Occ=0.000000D+00 E= 6.530481D+00 MO Center= 1.4D+00, -8.0D-16, 4.8D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 1.975989 2 O dxz 145 -1.237440 2 O dxz 14 -0.900494 1 Fe pz 72 0.822532 1 Fe fxxz 77 0.733436 1 Fe fyyz 79 0.733436 1 Fe fzzz 23 -0.678323 1 Fe pz 17 -0.608225 1 Fe pz 20 -0.525525 1 Fe pz 38 -0.524464 1 Fe dxz Vector 114 Occ=0.000000D+00 E= 6.530481D+00 MO Center= 1.4D+00, -6.7D-17, 1.8D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.975989 2 O dxy 144 -1.237440 2 O dxy 13 -0.900495 1 Fe py 71 0.822534 1 Fe fxxy 76 0.733438 1 Fe fyyy 78 0.733438 1 Fe fyzz 22 -0.678324 1 Fe py 16 -0.608225 1 Fe py 19 -0.525527 1 Fe py 37 -0.524464 1 Fe dxy Vector 115 Occ=0.000000D+00 E= 6.847481D+00 MO Center= 4.2D-01, -5.2D-13, -4.6D-12, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.330528 1 Fe px 12 7.246069 1 Fe px 73 -5.706627 1 Fe fxyy 75 -5.706627 1 Fe fxzz 70 -5.642383 1 Fe fxxx 21 4.240890 1 Fe px 83 -4.245801 1 Fe fxyy 85 -4.245801 1 Fe fxzz 15 -3.199727 1 Fe px 80 -3.149275 1 Fe fxxx Vector 116 Occ=0.000000D+00 E= 6.851061D+00 MO Center= -4.3D-01, 7.2D-13, 2.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.995588 1 Fe py 13 9.638653 1 Fe py 71 -8.049129 1 Fe fxxy 76 -8.060925 1 Fe fyyy 78 -8.060927 1 Fe fyzz 22 6.847162 1 Fe py 81 -4.954651 1 Fe fxxy 86 -4.894077 1 Fe fyyy 88 -4.894070 1 Fe fyzz 16 0.800043 1 Fe py Vector 117 Occ=0.000000D+00 E= 6.851061D+00 MO Center= -4.3D-01, -3.3D-14, 4.7D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.995587 1 Fe pz 14 9.638653 1 Fe pz 72 -8.049129 1 Fe fxxz 77 -8.060927 1 Fe fyyz 79 -8.060925 1 Fe fzzz 23 6.847162 1 Fe pz 82 -4.954651 1 Fe fxxz 87 -4.894070 1 Fe fyyz 89 -4.894077 1 Fe fzzz 17 0.800044 1 Fe pz Vector 118 Occ=0.000000D+00 E= 7.140368D+00 MO Center= 4.0D-01, 1.4D-14, 5.3D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 9.048120 1 Fe px 12 7.447181 1 Fe px 70 -6.228852 1 Fe fxxx 73 -6.183553 1 Fe fxyy 75 -6.183552 1 Fe fxzz 21 4.995526 1 Fe px 80 -4.974328 1 Fe fxxx 83 -4.104273 1 Fe fxyy 85 -4.104273 1 Fe fxzz 129 2.304086 2 O s Vector 119 Occ=0.000000D+00 E= 8.335376D+00 MO Center= -4.5D-01, 1.6D-15, 1.3D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.563278 1 Fe fyyz 77 -1.331189 1 Fe fyyz 69 -0.854408 1 Fe fzzz 87 0.524599 1 Fe fyyz 79 0.443697 1 Fe fzzz 89 -0.174878 1 Fe fzzz 97 -0.048715 1 Fe gxyyz Vector 120 Occ=0.000000D+00 E= 8.335376D+00 MO Center= -4.5D-01, 3.8D-16, -1.9D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.563278 1 Fe fyzz 78 -1.331189 1 Fe fyzz 66 -0.854407 1 Fe fyyy 88 0.524599 1 Fe fyzz 76 0.443696 1 Fe fyyy 86 -0.174878 1 Fe fyyy 98 -0.048715 1 Fe gxyzz Vector 121 Occ=0.000000D+00 E= 8.379478D+00 MO Center= -4.5D-01, 2.4D-16, 5.8D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093243 1 Fe fxyy 65 -2.093240 1 Fe fxzz 73 -1.090668 1 Fe fxyy 75 1.090667 1 Fe fxzz 83 0.439714 1 Fe fxyy 85 -0.439713 1 Fe fxzz 146 -0.029473 2 O dyy 148 0.029473 2 O dzz Vector 122 Occ=0.000000D+00 E= 8.379479D+00 MO Center= -4.5D-01, -1.2D-15, -7.3D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.186483 1 Fe fxyz 74 -2.181335 1 Fe fxyz 84 0.879427 1 Fe fxyz 147 -0.058945 2 O dyz 141 0.039602 2 O dyz Vector 123 Occ=0.000000D+00 E= 8.410945D+00 MO Center= -4.4D-01, -1.0D-15, -2.6D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.644856 1 Fe fxxy 71 -1.461952 1 Fe fxxy 66 -0.668505 1 Fe fyyy 68 -0.668430 1 Fe fyzz 81 0.645406 1 Fe fxxy 76 0.319021 1 Fe fyyy 78 0.318982 1 Fe fyzz 86 -0.195020 1 Fe fyyy 88 -0.195005 1 Fe fyzz 91 0.106014 1 Fe gxxxy Vector 124 Occ=0.000000D+00 E= 8.410946D+00 MO Center= -4.4D-01, -1.2D-16, -1.2D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.644856 1 Fe fxxz 72 -1.461952 1 Fe fxxz 67 -0.668432 1 Fe fyyz 69 -0.668504 1 Fe fzzz 82 0.645406 1 Fe fxxz 77 0.318983 1 Fe fyyz 79 0.319020 1 Fe fzzz 87 -0.195005 1 Fe fyyz 89 -0.195019 1 Fe fzzz 92 0.106014 1 Fe gxxxz Vector 125 Occ=0.000000D+00 E= 8.535039D+00 MO Center= -4.0D-01, 2.0D-15, -1.4D-16, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.595310 1 Fe px 18 -4.124540 1 Fe px 63 -1.624290 1 Fe fxyy 65 -1.624294 1 Fe fxzz 60 1.069052 1 Fe fxxx 73 0.946469 1 Fe fxyy 75 0.946471 1 Fe fxzz 133 -0.737228 2 O s 70 -0.665551 1 Fe fxxx 83 -0.501887 1 Fe fxyy Vector 126 Occ=0.000000D+00 E= 9.076570D+00 MO Center= -4.5D-01, -5.4D-16, -1.2D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.222321 1 Fe gyyzz 117 -2.399014 1 Fe gyyzz 100 -0.869900 1 Fe gyyyy 104 -0.869901 1 Fe gzzzz 115 0.400895 1 Fe gyyyy 119 0.400895 1 Fe gzzzz 4 0.039516 1 Fe s Vector 127 Occ=0.000000D+00 E= 9.076574D+00 MO Center= -4.5D-01, -2.4D-15, 2.4D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.481060 1 Fe gyyyz 103 -3.481062 1 Fe gyzzz 116 -1.600402 1 Fe gyyyz 118 1.600403 1 Fe gyzzz Vector 128 Occ=0.000000D+00 E= 9.109775D+00 MO Center= -4.5D-01, 7.9D-16, -4.7D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.383588 1 Fe gxyyz 112 -3.389338 1 Fe gxyyz 99 -2.461414 1 Fe gxzzz 114 1.129899 1 Fe gxzzz Vector 129 Occ=0.000000D+00 E= 9.109775D+00 MO Center= -4.5D-01, 3.0D-16, 1.1D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.383587 1 Fe gxyzz 113 -3.389337 1 Fe gxyzz 96 -2.461416 1 Fe gxyyy 111 1.129900 1 Fe gxyyy Vector 130 Occ=0.000000D+00 E= 9.131051D+00 MO Center= -4.5D-01, 5.5D-16, -4.5D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.891376 1 Fe gxxyz 109 -3.664665 1 Fe gxxyz 101 -1.321475 1 Fe gyyyz 103 -1.321470 1 Fe gyzzz 116 0.587731 1 Fe gyyyz 118 0.587729 1 Fe gyzzz 147 0.080234 2 O dyz 141 -0.062220 2 O dyz 84 -0.038083 1 Fe fxyz Vector 131 Occ=0.000000D+00 E= 9.131076D+00 MO Center= -4.5D-01, -1.6D-16, 3.4D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.945697 1 Fe gxxyy 95 -3.945693 1 Fe gxxzz 108 -1.832326 1 Fe gxxyy 110 1.832325 1 Fe gxxzz 100 -0.660730 1 Fe gyyyy 104 0.660728 1 Fe gzzzz 115 0.293871 1 Fe gyyyy 119 -0.293870 1 Fe gzzzz 146 0.040117 2 O dyy 148 -0.040117 2 O dzz Vector 132 Occ=0.000000D+00 E= 9.237604D+00 MO Center= -4.4D-01, -2.1D-16, -2.7D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.725097 1 Fe gxxxy 96 -2.838412 1 Fe gxyyy 98 -2.838981 1 Fe gxyzz 106 -1.763385 1 Fe gxxxy 111 1.523847 1 Fe gxyyy 113 1.524106 1 Fe gxyzz 19 0.454799 1 Fe py 16 -0.390311 1 Fe py 81 -0.384314 1 Fe fxxy 144 -0.327222 2 O dxy Vector 133 Occ=0.000000D+00 E= 9.237604D+00 MO Center= -4.4D-01, 3.9D-16, -1.4D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.725097 1 Fe gxxxz 97 -2.838977 1 Fe gxyyz 99 -2.838413 1 Fe gxzzz 107 -1.763385 1 Fe gxxxz 112 1.524104 1 Fe gxyyz 114 1.523847 1 Fe gxzzz 20 0.454799 1 Fe pz 17 -0.390311 1 Fe pz 82 -0.384314 1 Fe fxxz 145 -0.327222 2 O dxz Vector 134 Occ=0.000000D+00 E= 9.485180D+00 MO Center= -4.1D-01, 9.2D-16, 3.3D-15, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.561583 1 Fe gxxyy 95 3.561586 1 Fe gxxzz 18 2.848603 1 Fe px 108 -2.660033 1 Fe gxxyy 110 -2.660034 1 Fe gxxzz 15 -1.635964 1 Fe px 36 1.395820 1 Fe dxx 30 1.337538 1 Fe dxx 90 -1.315362 1 Fe gxxxx 129 -1.077975 2 O s Vector 135 Occ=0.000000D+00 E= 1.081299D+01 MO Center= -4.5D-01, -4.7D-14, -2.0D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.212907 1 Fe s 3 8.217823 1 Fe s 48 7.062885 1 Fe dxx 51 6.998878 1 Fe dyy 53 6.998878 1 Fe dzz 93 -6.287834 1 Fe gxxyy 95 -6.287835 1 Fe gxxzz 102 -6.298306 1 Fe gyyzz 117 -5.610515 1 Fe gyyzz 108 -5.557665 1 Fe gxxyy Vector 136 Occ=0.000000D+00 E= 1.717201D+01 MO Center= 1.5D+00, 5.9D-15, 5.2D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.850252 2 O s 129 5.609905 2 O s 137 -3.282525 2 O dxx 140 -3.292918 2 O dyy 142 -3.292918 2 O dzz 143 -2.595679 2 O dxx 146 -2.585407 2 O dyy 148 -2.585407 2 O dzz 133 -2.303361 2 O s 121 -1.975395 2 O s Vector 137 Occ=0.000000D+00 E= 1.789119D+01 MO Center= -4.5D-01, 1.1D-12, -1.6D-13, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.278698 1 Fe py 13 9.286277 1 Fe py 71 -4.424095 1 Fe fxxy 76 -4.424713 1 Fe fyyy 78 -4.424714 1 Fe fyzz 16 -4.166688 1 Fe py 61 -3.276136 1 Fe fxxy 66 -3.272927 1 Fe fyyy 68 -3.272926 1 Fe fyzz 22 2.546248 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.789119D+01 MO Center= -4.5D-01, -1.0D-13, -3.4D-13, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.278698 1 Fe pz 14 9.286277 1 Fe pz 72 -4.424095 1 Fe fxxz 77 -4.424714 1 Fe fyyz 79 -4.424713 1 Fe fzzz 17 -4.166688 1 Fe pz 62 -3.276136 1 Fe fxxz 67 -3.272926 1 Fe fyyz 69 -3.272927 1 Fe fzzz 23 2.546248 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.799383D+01 MO Center= -4.7D-01, -9.5D-14, 2.3D-13, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.807049 1 Fe px 12 9.515035 1 Fe px 70 -4.549435 1 Fe fxxx 73 -4.533723 1 Fe fxyy 75 -4.533723 1 Fe fxzz 15 -3.817920 1 Fe px 60 -3.239862 1 Fe fxxx 63 -3.241785 1 Fe fxyy 65 -3.241785 1 Fe fxzz 83 -2.780254 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.844168D+01 MO Center= -4.5D-01, 2.3D-13, 2.1D-13, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.005087 1 Fe dyz 46 -14.868395 1 Fe dyz 94 -12.016268 1 Fe gxxyz 101 -12.008408 1 Fe gyyyz 103 -12.008408 1 Fe gyzzz 109 -9.586626 1 Fe gxxyz 116 -9.595491 1 Fe gyyyz 118 -9.595491 1 Fe gyzzz 40 -2.277939 1 Fe dyz 52 -0.665581 1 Fe dyz Vector 141 Occ=0.000000D+00 E= 1.844169D+01 MO Center= -4.5D-01, 3.1D-14, 1.9D-13, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.002540 1 Fe dyy 35 -9.002530 1 Fe dzz 45 -7.434199 1 Fe dyy 47 7.434194 1 Fe dzz 93 -6.008130 1 Fe gxxyy 95 6.008128 1 Fe gxxzz 100 -6.004205 1 Fe gyyyy 104 6.004204 1 Fe gzzzz 108 -4.793311 1 Fe gxxyy 110 4.793308 1 Fe gxxzz Vector 142 Occ=0.000000D+00 E= 1.852039D+01 MO Center= -4.5D-01, -1.5D-14, 8.7D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.142120 1 Fe dxy 43 -14.869490 1 Fe dxy 91 -12.067227 1 Fe gxxxy 96 -12.011439 1 Fe gxyyy 98 -12.011440 1 Fe gxyzz 111 -9.710237 1 Fe gxyyy 113 -9.710237 1 Fe gxyzz 106 -9.622153 1 Fe gxxxy 37 -2.168476 1 Fe dxy 49 -0.723824 1 Fe dxy Vector 143 Occ=0.000000D+00 E= 1.852039D+01 MO Center= -4.5D-01, -3.0D-14, -2.0D-13, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.142120 1 Fe dxz 44 -14.869490 1 Fe dxz 92 -12.067227 1 Fe gxxxz 97 -12.011440 1 Fe gxyyz 99 -12.011439 1 Fe gxzzz 112 -9.710237 1 Fe gxyyz 114 -9.710237 1 Fe gxzzz 107 -9.622153 1 Fe gxxxz 38 -2.168476 1 Fe dxz 50 -0.723824 1 Fe dxz Vector 144 Occ=0.000000D+00 E= 1.878323D+01 MO Center= -4.6D-01, -1.2D-12, 2.0D-13, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.720237 1 Fe s 5 27.259188 1 Fe s 33 -26.589045 1 Fe dyy 35 -26.589048 1 Fe dzz 30 -25.106028 1 Fe dxx 6 18.083904 1 Fe s 7 12.684580 1 Fe s 45 11.628928 1 Fe dyy 47 11.628931 1 Fe dzz 42 10.529813 1 Fe dxx Vector 145 Occ=0.000000D+00 E= 1.895971D+01 MO Center= -3.8D-01, 9.4D-14, 2.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 12.722905 1 Fe dxx 42 -9.648318 1 Fe dxx 90 -7.262600 1 Fe gxxxx 18 -6.766832 1 Fe px 102 6.316827 1 Fe gyyzz 105 -6.146742 1 Fe gxxxx 117 5.093871 1 Fe gyyzz 93 -4.093548 1 Fe gxxyy 95 -4.093548 1 Fe gxxzz 108 -3.615359 1 Fe gxxyy Vector 146 Occ=0.000000D+00 E= 6.062451D+01 MO Center= -4.5D-01, -8.8D-14, 6.7D-14, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.169586 1 Fe s 30 -44.041560 1 Fe dxx 33 -44.096347 1 Fe dyy 35 -44.096347 1 Fe dzz 5 36.314085 1 Fe s 2 29.173418 1 Fe s 4 -24.399876 1 Fe s 6 20.236449 1 Fe s 7 16.012014 1 Fe s 51 12.123482 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.581751D+01 MO Center= 1.5D+00, 2.0D-15, -5.8D-17, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 5.403446 2 O s 129 5.415936 2 O s 121 -4.293114 2 O s 120 2.701778 2 O s 133 -2.506001 2 O s 143 -2.316940 2 O dxx 140 -2.303821 2 O dyy 142 -2.303821 2 O dzz 137 -2.290953 2 O dxx 146 -2.283916 2 O dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.550668D+02 MO Center= -4.5D-01, 7.2D-20, 2.3D-19, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988302 1 Fe s 2 -0.161988 1 Fe s 3 0.041900 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.982974D+01 MO Center= -4.5D-01, -1.2D-15, -1.5D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.977739 1 Fe s 1 0.178599 1 Fe s 5 0.069353 1 Fe s 4 -0.054196 1 Fe s 3 0.040612 1 Fe s 7 0.031654 1 Fe s 6 0.029861 1 Fe s 33 -0.029169 1 Fe dyy 35 -0.029169 1 Fe dzz 30 -0.027855 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.578469D+01 MO Center= -4.5D-01, 1.5D-15, 2.0D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999586 1 Fe py 16 -0.043466 1 Fe py 19 0.032098 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.578469D+01 MO Center= -4.5D-01, 2.0D-17, 1.1D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.999586 1 Fe pz 17 -0.043466 1 Fe pz 20 0.032098 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.577263D+01 MO Center= -4.5D-01, -4.6D-16, 1.6D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999530 1 Fe px 15 -0.041689 1 Fe px 18 0.028590 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.903478D+01 MO Center= 1.5D+00, 1.9D-17, -1.3D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.553494 2 O s 121 0.462647 2 O s 129 0.030579 2 O s Vector 7 Occ=1.000000D+00 E=-3.544351D+00 MO Center= -4.6D-01, 1.6D-15, -1.1D-15, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.809725 1 Fe s 4 -0.230983 1 Fe s 6 -0.087743 1 Fe s 33 0.087626 1 Fe dyy 35 0.087626 1 Fe dzz 30 0.075675 1 Fe dxx 2 -0.058632 1 Fe s 5 0.045728 1 Fe s 48 0.037140 1 Fe dxx 51 0.035168 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.365744D+00 MO Center= -4.5D-01, -2.0D-15, 9.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.011177 1 Fe py 19 0.243791 1 Fe py 16 -0.225556 1 Fe py 22 -0.026441 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.365744D+00 MO Center= -4.5D-01, 2.1D-16, 2.2D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.011177 1 Fe pz 20 0.243791 1 Fe pz 17 -0.225556 1 Fe pz 23 -0.026441 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.349415D+00 MO Center= -4.4D-01, 6.2D-16, -7.0D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.013596 1 Fe px 18 0.265831 1 Fe px 15 -0.237054 1 Fe px 21 -0.025465 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.025051D+00 MO Center= 1.4D+00, -6.8D-16, 1.6D-15, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.595684 2 O s 129 0.405267 2 O s 121 -0.194648 2 O s 18 0.178948 1 Fe px 120 -0.127946 2 O s 15 -0.125137 1 Fe px 30 0.081540 1 Fe dxx 12 -0.054786 1 Fe px 3 -0.045016 1 Fe s 126 -0.041741 2 O px Vector 12 Occ=1.000000D+00 E=-5.417900D-01 MO Center= 1.0D+00, -3.0D-16, 9.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.488870 1 Fe dxx 126 -0.368022 2 O px 18 0.345997 1 Fe px 130 -0.285641 2 O px 122 -0.253740 2 O px 15 -0.244207 1 Fe px 33 -0.187130 1 Fe dyy 35 -0.187128 1 Fe dzz 129 -0.142506 2 O s 125 -0.121482 2 O s Vector 13 Occ=9.938114D-01 E=-5.046940D-01 MO Center= 3.6D-01, -5.4D-15, -2.4D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.256991 1 Fe dxz 128 0.272259 2 O pz 132 0.243254 2 O pz 124 0.187588 2 O pz 50 0.124289 1 Fe dxz 38 0.087082 1 Fe dxz 44 0.061541 1 Fe dxz 20 0.037913 1 Fe pz 82 0.033302 1 Fe fxxz 145 -0.028266 2 O dxz Vector 14 Occ=9.938113D-01 E=-5.046939D-01 MO Center= 3.6D-01, 3.9D-15, 3.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.256987 1 Fe dxy 127 0.272260 2 O py 131 0.243255 2 O py 123 0.187589 2 O py 49 0.124289 1 Fe dxy 37 0.087082 1 Fe dxy 43 0.061540 1 Fe dxy 19 0.037913 1 Fe py 81 0.033302 1 Fe fxxy 144 -0.028266 2 O dxy Vector 15 Occ=6.205204D-03 E=-4.693283D-01 MO Center= -4.5D-01, -7.6D-15, 4.6D-15, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.839001 1 Fe dyy 35 -0.839000 1 Fe dzz 51 0.067753 1 Fe dyy 53 -0.067753 1 Fe dzz 45 0.032975 1 Fe dyy 47 -0.032975 1 Fe dzz Vector 16 Occ=6.172136D-03 E=-4.693149D-01 MO Center= -4.5D-01, 1.2D-14, -5.3D-15, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.677988 1 Fe dyz 52 0.135511 1 Fe dyz 46 0.065955 1 Fe dyz 40 0.048813 1 Fe dyz 109 0.041667 1 Fe gxxyz Vector 17 Occ=0.000000D+00 E=-4.312060D-01 MO Center= 5.5D-01, 3.3D-16, 5.1D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.120612 1 Fe dxy 127 -0.339095 2 O py 131 -0.313635 2 O py 123 -0.234093 2 O py 49 0.076622 1 Fe dxy 135 -0.063862 2 O py 81 -0.057429 1 Fe fxxy 19 -0.047833 1 Fe py 16 -0.047058 1 Fe py 43 0.040777 1 Fe dxy Vector 18 Occ=0.000000D+00 E=-4.312060D-01 MO Center= 5.5D-01, -9.0D-15, 1.8D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.120608 1 Fe dxz 128 -0.339096 2 O pz 132 -0.313636 2 O pz 124 -0.234094 2 O pz 50 0.076622 1 Fe dxz 136 -0.063862 2 O pz 82 -0.057429 1 Fe fxxz 20 -0.047834 1 Fe pz 17 -0.047059 1 Fe pz 44 0.040776 1 Fe dxz Vector 19 Occ=0.000000D+00 E=-4.238882D-01 MO Center= -2.5D-01, 1.2D-14, -1.4D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.733706 1 Fe dxx 33 -0.413073 1 Fe dyy 35 -0.413076 1 Fe dzz 4 -0.173764 1 Fe s 5 -0.149774 1 Fe s 126 0.135236 2 O px 3 0.122816 1 Fe s 6 0.115805 1 Fe s 130 0.107585 2 O px 122 0.095000 2 O px Vector 20 Occ=0.000000D+00 E=-3.595172D-01 MO Center= -9.0D-01, -1.9D-15, 1.7D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.334022 1 Fe dxx 4 0.294676 1 Fe s 5 0.283702 1 Fe s 18 -0.239837 1 Fe px 6 -0.193178 1 Fe s 126 0.185535 2 O px 130 0.184457 2 O px 7 0.170551 1 Fe s 48 0.149220 1 Fe dxx 33 -0.137842 1 Fe dyy Vector 21 Occ=0.000000D+00 E=-2.156848D-01 MO Center= -5.7D-01, 5.3D-15, -1.6D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.057326 1 Fe pz 26 0.372221 1 Fe pz 20 -0.320180 1 Fe pz 132 -0.137908 2 O pz 32 0.136806 1 Fe dxz 128 -0.124636 2 O pz 124 -0.086047 2 O pz 50 -0.071367 1 Fe dxz 56 -0.059114 1 Fe dxz 136 -0.043923 2 O pz Vector 22 Occ=0.000000D+00 E=-2.156847D-01 MO Center= -5.7D-01, -1.7D-14, 1.5D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.057325 1 Fe py 25 0.372221 1 Fe py 19 -0.320180 1 Fe py 131 -0.137908 2 O py 31 0.136806 1 Fe dxy 127 -0.124636 2 O py 123 -0.086047 2 O py 49 -0.071367 1 Fe dxy 55 -0.059114 1 Fe dxy 135 -0.043923 2 O py Vector 23 Occ=0.000000D+00 E=-1.578742D-01 MO Center= -1.1D-01, 1.5D-14, -7.8D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.110147 1 Fe px 24 0.629980 1 Fe px 18 -0.584733 1 Fe px 7 0.329816 1 Fe s 129 -0.319785 2 O s 30 0.234836 1 Fe dxx 133 -0.174317 2 O s 125 -0.171173 2 O s 130 0.133831 2 O px 33 -0.116111 1 Fe dyy Vector 24 Occ=0.000000D+00 E=-1.071714D-01 MO Center= -1.8D+00, -8.9D-15, 1.6D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.046432 1 Fe s 5 -0.385698 1 Fe s 7 0.266550 1 Fe s 4 -0.261959 1 Fe s 6 0.254915 1 Fe s 27 -0.194152 1 Fe px 24 -0.121534 1 Fe px 51 -0.110014 1 Fe dyy 53 -0.110014 1 Fe dzz 18 0.086467 1 Fe px Vector 25 Occ=0.000000D+00 E=-7.334341D-02 MO Center= 3.6D-01, -5.5D-13, 6.9D-14, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.012119 1 Fe pz 17 -0.716940 1 Fe pz 56 0.454757 1 Fe dxz 20 0.293707 1 Fe pz 50 0.124009 1 Fe dxz 32 -0.077861 1 Fe dxz 26 -0.068073 1 Fe pz 82 -0.048344 1 Fe fxxz 136 0.041586 2 O pz 14 -0.040798 1 Fe pz Vector 26 Occ=0.000000D+00 E=-7.334341D-02 MO Center= 3.6D-01, 8.3D-13, 1.2D-14, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.012118 1 Fe py 16 -0.716940 1 Fe py 55 0.454759 1 Fe dxy 19 0.293706 1 Fe py 49 0.124009 1 Fe dxy 31 -0.077862 1 Fe dxy 25 -0.068073 1 Fe py 81 -0.048343 1 Fe fxxy 135 0.041586 2 O py 13 -0.040798 1 Fe py Vector 27 Occ=0.000000D+00 E=-7.164876D-02 MO Center= -4.5D-01, -9.0D-13, -1.1D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.734418 1 Fe dyy 59 -0.734419 1 Fe dzz 51 0.191564 1 Fe dyy 53 -0.191565 1 Fe dzz 33 -0.112628 1 Fe dyy 35 0.112628 1 Fe dzz 39 0.034491 1 Fe dyy 41 -0.034491 1 Fe dzz Vector 28 Occ=0.000000D+00 E=-7.164698D-02 MO Center= -4.5D-01, 5.8D-13, -4.4D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.468874 1 Fe dyz 52 0.383080 1 Fe dyz 34 -0.225257 1 Fe dyz 40 0.068971 1 Fe dyz Vector 29 Occ=0.000000D+00 E=-6.738698D-02 MO Center= -1.3D+00, -4.3D-14, 2.3D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.565003 1 Fe dxz 29 -0.416791 1 Fe pz 50 0.384005 1 Fe dxz 17 0.381315 1 Fe pz 26 0.232495 1 Fe pz 32 -0.180864 1 Fe dxz 136 -0.180728 2 O pz 20 -0.147485 1 Fe pz 128 -0.100673 2 O pz 132 -0.094034 2 O pz Vector 30 Occ=0.000000D+00 E=-6.738697D-02 MO Center= -1.3D+00, -4.9D-14, 3.0D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.565002 1 Fe dxy 28 -0.416792 1 Fe py 49 0.384005 1 Fe dxy 16 0.381314 1 Fe py 25 0.232496 1 Fe py 31 -0.180864 1 Fe dxy 135 -0.180728 2 O py 19 -0.147485 1 Fe py 127 -0.100673 2 O py 131 -0.094034 2 O py Vector 31 Occ=0.000000D+00 E=-6.566283D-02 MO Center= 1.6D+00, 9.8D-14, -2.6D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.895001 1 Fe px 54 0.533193 1 Fe dxx 15 -0.465144 1 Fe px 8 0.385087 1 Fe s 57 -0.372648 1 Fe dyy 59 -0.372647 1 Fe dzz 18 0.283535 1 Fe px 133 -0.181473 2 O s 24 -0.144944 1 Fe px 51 -0.128593 1 Fe dyy Vector 32 Occ=0.000000D+00 E=-4.850574D-02 MO Center= -1.1D+00, 4.3D-14, -1.9D-15, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.250942 1 Fe px 24 1.120943 1 Fe px 133 -1.115045 2 O s 54 1.006693 1 Fe dxx 27 -0.939423 1 Fe px 7 0.918838 1 Fe s 18 -0.731543 1 Fe px 8 -0.676312 1 Fe s 57 -0.430476 1 Fe dyy 59 -0.430476 1 Fe dzz Vector 33 Occ=0.000000D+00 E=-3.394278D-02 MO Center= -1.8D+00, -2.7D-15, -1.9D-14, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.993656 1 Fe s 57 -1.926214 1 Fe dyy 59 -1.926214 1 Fe dzz 54 -1.886254 1 Fe dxx 15 0.810350 1 Fe px 133 -0.735642 2 O s 18 -0.598765 1 Fe px 51 -0.584986 1 Fe dyy 53 -0.584986 1 Fe dzz 24 0.546554 1 Fe px Vector 34 Occ=0.000000D+00 E= 1.975151D-02 MO Center= -4.2D-01, 1.7D-15, -2.4D-14, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.259289 1 Fe pz 26 -2.472188 1 Fe pz 29 1.347491 1 Fe pz 20 -1.082276 1 Fe pz 14 0.521633 1 Fe pz 87 -0.423064 1 Fe fyyz 89 -0.423057 1 Fe fzzz 82 -0.368435 1 Fe fxxz 56 0.139362 1 Fe dxz 72 -0.130920 1 Fe fxxz Vector 35 Occ=0.000000D+00 E= 1.975153D-02 MO Center= -4.2D-01, -4.0D-14, -1.7D-15, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.259289 1 Fe py 25 -2.472187 1 Fe py 28 1.347491 1 Fe py 19 -1.082276 1 Fe py 13 0.521633 1 Fe py 86 -0.423057 1 Fe fyyy 88 -0.423064 1 Fe fyzz 81 -0.368436 1 Fe fxxy 55 0.139362 1 Fe dxy 71 -0.130920 1 Fe fxxy Vector 36 Occ=0.000000D+00 E= 3.825219D-02 MO Center= 1.8D-01, 2.7D-14, 3.9D-15, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.654807 1 Fe px 15 -1.882813 1 Fe px 133 -1.459810 2 O s 8 -1.205465 1 Fe s 27 -1.186809 1 Fe px 48 1.126862 1 Fe dxx 57 0.781531 1 Fe dyy 59 0.781531 1 Fe dzz 7 -0.555537 1 Fe s 134 0.483554 2 O px Vector 37 Occ=0.000000D+00 E= 7.384975D-02 MO Center= 9.3D-01, -4.9D-15, -4.9D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.563611 1 Fe s 8 3.303864 1 Fe s 57 -2.950474 1 Fe dyy 59 -2.950474 1 Fe dzz 15 -2.361730 1 Fe px 54 -2.262546 1 Fe dxx 5 -1.908446 1 Fe s 51 -1.889657 1 Fe dyy 53 -1.889658 1 Fe dzz 134 -1.783836 2 O px Vector 38 Occ=0.000000D+00 E= 8.242217D-02 MO Center= -4.4D-01, 1.6D-14, -7.1D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.126563 1 Fe dyy 53 -1.126560 1 Fe dzz 57 -0.810367 1 Fe dyy 59 0.810374 1 Fe dzz 33 -0.377243 1 Fe dyy 35 0.377243 1 Fe dzz 39 -0.109953 1 Fe dyy 41 0.109953 1 Fe dzz 108 0.076059 1 Fe gxxyy 110 -0.076059 1 Fe gxxzz Vector 39 Occ=0.000000D+00 E= 8.242974D-02 MO Center= -4.4D-01, -1.5D-14, 5.0D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.253146 1 Fe dyz 58 -1.620710 1 Fe dyz 34 -0.754523 1 Fe dyz 40 -0.219936 1 Fe dyz 109 0.152136 1 Fe gxxyz 116 0.138752 1 Fe gyyyz 118 0.138752 1 Fe gyzzz 46 -0.053550 1 Fe dyz 101 0.031114 1 Fe gyyyz 103 0.031114 1 Fe gyzzz Vector 40 Occ=0.000000D+00 E= 8.399050D-02 MO Center= -2.6D-01, 1.3D-14, 1.1D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.659628 1 Fe dxz 56 -1.159811 1 Fe dxz 32 -0.787465 1 Fe dxz 136 -0.648526 2 O pz 17 0.643792 1 Fe pz 20 -0.382581 1 Fe pz 26 0.314601 1 Fe pz 38 -0.259059 1 Fe dxz 107 0.151017 1 Fe gxxxz 112 0.148822 1 Fe gxyyz Vector 41 Occ=0.000000D+00 E= 8.399056D-02 MO Center= -2.6D-01, -1.3D-14, -2.5D-15, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.659628 1 Fe dxy 55 -1.159811 1 Fe dxy 31 -0.787466 1 Fe dxy 135 -0.648527 2 O py 16 0.643793 1 Fe py 19 -0.382581 1 Fe py 25 0.314601 1 Fe py 37 -0.259060 1 Fe dxy 106 0.151017 1 Fe gxxxy 111 0.148822 1 Fe gxyyy Vector 42 Occ=0.000000D+00 E= 9.554280D-02 MO Center= 4.6D-02, -3.0D-14, 6.5D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 9.208911 1 Fe s 15 5.585483 1 Fe px 8 4.304193 1 Fe s 54 -4.167053 1 Fe dxx 57 -3.606108 1 Fe dyy 59 -3.606107 1 Fe dzz 18 -3.387839 1 Fe px 133 -2.903114 2 O s 134 2.676476 2 O px 51 -1.420023 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 9.886362D-02 MO Center= 1.1D+00, 3.9D-14, 2.8D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.238388 2 O py 55 -1.504103 1 Fe dxy 25 -1.162062 1 Fe py 16 -0.690596 1 Fe py 131 -0.497036 2 O py 49 -0.469432 1 Fe dxy 19 0.348978 1 Fe py 28 0.195228 1 Fe py 127 -0.142436 2 O py 123 -0.129310 2 O py Vector 44 Occ=0.000000D+00 E= 9.886367D-02 MO Center= 1.1D+00, 8.1D-15, -8.2D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.238388 2 O pz 56 -1.504103 1 Fe dxz 26 -1.162062 1 Fe pz 17 -0.690597 1 Fe pz 132 -0.497036 2 O pz 50 -0.469432 1 Fe dxz 20 0.348978 1 Fe pz 29 0.195228 1 Fe pz 128 -0.142436 2 O pz 124 -0.129310 2 O pz Vector 45 Occ=0.000000D+00 E= 1.337858D-01 MO Center= -4.9D-02, -1.2D-14, 1.6D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 3.401340 2 O s 129 -2.616927 2 O s 7 -2.243920 1 Fe s 15 2.126858 1 Fe px 24 -1.902678 1 Fe px 18 -1.383517 1 Fe px 48 1.192856 1 Fe dxx 54 -0.967557 1 Fe dxx 57 0.765461 1 Fe dyy 59 0.765460 1 Fe dzz Vector 46 Occ=0.000000D+00 E= 2.389256D-01 MO Center= 5.0D-01, -2.7D-14, 1.2D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 19.745632 1 Fe px 133 -13.791398 2 O s 18 -12.597482 1 Fe px 7 5.970897 1 Fe s 134 5.047658 2 O px 48 4.281456 1 Fe dxx 5 2.788244 1 Fe s 24 2.729141 1 Fe px 4 2.438129 1 Fe s 12 2.161367 1 Fe px Vector 47 Occ=0.000000D+00 E= 3.530184D-01 MO Center= -7.1D-01, -1.0D-13, -2.1D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 20.875450 1 Fe s 48 -6.438853 1 Fe dxx 51 -6.171353 1 Fe dyy 53 -6.171353 1 Fe dzz 57 -5.388938 1 Fe dyy 59 -5.388938 1 Fe dzz 54 -5.205965 1 Fe dxx 8 4.186101 1 Fe s 39 -1.763332 1 Fe dyy 41 -1.763332 1 Fe dzz Vector 48 Occ=0.000000D+00 E= 3.680274D-01 MO Center= -4.4D-01, 2.6D-15, -2.6D-14, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.165768 1 Fe pz 20 -3.009480 1 Fe pz 82 -2.620846 1 Fe fxxz 87 -2.419463 1 Fe fyyz 89 -2.419448 1 Fe fzzz 26 -2.074204 1 Fe pz 14 1.777187 1 Fe pz 29 0.634604 1 Fe pz 72 -0.625040 1 Fe fxxz 77 -0.621402 1 Fe fyyz Vector 49 Occ=0.000000D+00 E= 3.680275D-01 MO Center= -4.4D-01, 1.4D-13, -2.6D-15, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.165767 1 Fe py 19 -3.009479 1 Fe py 81 -2.620846 1 Fe fxxy 86 -2.419448 1 Fe fyyy 88 -2.419464 1 Fe fyzz 25 -2.074204 1 Fe py 13 1.777187 1 Fe py 28 0.634604 1 Fe py 71 -0.625040 1 Fe fxxy 76 -0.621403 1 Fe fyyy Vector 50 Occ=0.000000D+00 E= 4.204893D-01 MO Center= 1.1D-01, -4.0D-14, 2.0D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.770774 1 Fe px 18 -12.953882 1 Fe px 133 -7.613698 2 O s 134 3.819897 2 O px 48 3.645990 1 Fe dxx 12 3.218123 1 Fe px 80 -3.220473 1 Fe fxxx 83 -2.890908 1 Fe fxyy 85 -2.890909 1 Fe fxzz 5 1.919068 1 Fe s Vector 51 Occ=0.000000D+00 E= 5.343633D-01 MO Center= -3.9D-01, 1.2D-15, 3.5D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.935715 1 Fe fxyy 85 -1.935715 1 Fe fxzz 146 0.104525 2 O dyy 148 -0.104525 2 O dzz 73 -0.101280 1 Fe fxyy 75 0.101281 1 Fe fxzz 63 0.040654 1 Fe fxyy 65 -0.040654 1 Fe fxzz 39 -0.039591 1 Fe dyy 41 0.039590 1 Fe dzz Vector 52 Occ=0.000000D+00 E= 5.343643D-01 MO Center= -3.9D-01, -1.9D-15, 6.9D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.871429 1 Fe fxyz 147 0.209050 2 O dyz 74 -0.202561 1 Fe fxyz 64 0.081309 1 Fe fxyz 40 -0.079181 1 Fe dyz 34 -0.040799 1 Fe dyz 109 0.027178 1 Fe gxxyz Vector 53 Occ=0.000000D+00 E= 5.782910D-01 MO Center= -4.5D-01, -6.2D-16, 1.5D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.431031 1 Fe fyzz 86 -0.810550 1 Fe fyyy 78 -0.117555 1 Fe fyzz 68 0.051438 1 Fe fyzz 76 0.039166 1 Fe fyyy Vector 54 Occ=0.000000D+00 E= 5.782910D-01 MO Center= -4.5D-01, -1.1D-15, 2.0D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.431031 1 Fe fyyz 89 -0.810550 1 Fe fzzz 77 -0.117555 1 Fe fyyz 67 0.051438 1 Fe fyyz 79 0.039166 1 Fe fzzz Vector 55 Occ=0.000000D+00 E= 6.009113D-01 MO Center= 1.4D-02, 8.3D-15, 2.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.323524 1 Fe dxz 82 1.719525 1 Fe fxxz 32 1.689038 1 Fe dxz 50 -0.942567 1 Fe dxz 17 0.855838 1 Fe pz 107 -0.822903 1 Fe gxxxz 112 -0.812228 1 Fe gxyyz 114 -0.812233 1 Fe gxzzz 87 -0.658221 1 Fe fyyz 89 -0.657786 1 Fe fzzz Vector 56 Occ=0.000000D+00 E= 6.009113D-01 MO Center= 1.4D-02, -7.9D-15, -7.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.323523 1 Fe dxy 81 1.719526 1 Fe fxxy 31 1.689037 1 Fe dxy 49 -0.942566 1 Fe dxy 16 0.855840 1 Fe py 106 -0.822903 1 Fe gxxxy 111 -0.812232 1 Fe gxyyy 113 -0.812227 1 Fe gxyzz 86 -0.657785 1 Fe fyyy 88 -0.658220 1 Fe fyzz Vector 57 Occ=0.000000D+00 E= 6.645784D-01 MO Center= -7.5D-01, -9.1D-14, -4.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.460400 1 Fe dxz 32 2.618980 1 Fe dxz 50 -2.243364 1 Fe dxz 82 -1.563872 1 Fe fxxz 112 -1.232499 1 Fe gxyyz 114 -1.232496 1 Fe gxzzz 107 -1.186906 1 Fe gxxxz 17 -1.057504 1 Fe pz 44 0.709401 1 Fe dxz 20 0.684353 1 Fe pz Vector 58 Occ=0.000000D+00 E= 6.645786D-01 MO Center= -7.5D-01, 1.3D-13, 4.6D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.460401 1 Fe dxy 31 2.618981 1 Fe dxy 49 -2.243364 1 Fe dxy 81 -1.563872 1 Fe fxxy 111 -1.232497 1 Fe gxyyy 113 -1.232500 1 Fe gxyzz 106 -1.186907 1 Fe gxxxy 16 -1.057503 1 Fe py 43 0.709401 1 Fe dxy 19 0.684353 1 Fe py Vector 59 Occ=0.000000D+00 E= 6.695993D-01 MO Center= -4.4D-01, -1.3D-13, 3.5D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.114208 1 Fe dyy 41 -2.114209 1 Fe dzz 33 1.589726 1 Fe dyy 35 -1.589727 1 Fe dzz 51 -1.051060 1 Fe dyy 53 1.051059 1 Fe dzz 115 -0.747788 1 Fe gyyyy 119 0.747788 1 Fe gzzzz 108 -0.726022 1 Fe gxxyy 110 0.726022 1 Fe gxxzz Vector 60 Occ=0.000000D+00 E= 6.696067D-01 MO Center= -4.4D-01, 8.3D-14, -4.6D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.228408 1 Fe dyz 34 3.179424 1 Fe dyz 52 -2.102102 1 Fe dyz 116 -1.495563 1 Fe gyyyz 118 -1.495563 1 Fe gyzzz 109 -1.452031 1 Fe gxxyz 46 0.859993 1 Fe dyz 58 0.716440 1 Fe dyz 94 -0.400272 1 Fe gxxyz 101 -0.390949 1 Fe gyyyz Vector 61 Occ=0.000000D+00 E= 7.118701D-01 MO Center= -6.8D-01, 2.6D-14, -2.6D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 14.415920 1 Fe px 18 -11.089705 1 Fe px 129 -4.001296 2 O s 7 3.889330 1 Fe s 36 -3.537546 1 Fe dxx 5 3.435083 1 Fe s 133 -3.341691 2 O s 30 -2.628349 1 Fe dxx 4 2.164023 1 Fe s 6 -2.058344 1 Fe s Vector 62 Occ=0.000000D+00 E= 8.352046D-01 MO Center= 1.8D+00, -1.4D-14, 1.7D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 10.874305 1 Fe px 133 -7.668411 2 O s 18 -6.399823 1 Fe px 48 3.218173 1 Fe dxx 130 2.744493 2 O px 83 -1.540455 1 Fe fxyy 85 -1.540455 1 Fe fxzz 12 1.516019 1 Fe px 129 1.480775 2 O s 30 1.390152 1 Fe dxx Vector 63 Occ=0.000000D+00 E= 8.738150D-01 MO Center= 1.0D+00, -3.7D-14, 4.2D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 10.363172 1 Fe px 18 -9.000721 1 Fe px 129 7.703073 2 O s 133 -7.196301 2 O s 7 3.123655 1 Fe s 134 2.549233 2 O px 125 -2.428895 2 O s 130 -2.071012 2 O px 24 1.550650 1 Fe px 36 -1.426850 1 Fe dxx Vector 64 Occ=0.000000D+00 E= 8.943663D-01 MO Center= 1.5D+00, 2.3D-14, -3.6D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.997825 2 O py 19 1.424714 1 Fe py 135 -1.427403 2 O py 16 -1.246537 1 Fe py 81 -0.922507 1 Fe fxxy 127 -0.807030 2 O py 37 -0.659999 1 Fe dxy 55 0.598877 1 Fe dxy 31 -0.572283 1 Fe dxy 25 0.521907 1 Fe py Vector 65 Occ=0.000000D+00 E= 8.943665D-01 MO Center= 1.5D+00, -3.5D-16, -1.1D-13, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 1.997825 2 O pz 20 1.424714 1 Fe pz 136 -1.427403 2 O pz 17 -1.246537 1 Fe pz 82 -0.922507 1 Fe fxxz 128 -0.807030 2 O pz 38 -0.659999 1 Fe dxz 56 0.598877 1 Fe dxz 32 -0.572283 1 Fe dxz 26 0.521907 1 Fe pz Vector 66 Occ=0.000000D+00 E= 9.016157D-01 MO Center= -3.3D-01, 9.6D-14, 3.1D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 18.959649 1 Fe s 5 9.803349 1 Fe s 48 -8.953887 1 Fe dxx 36 -8.195456 1 Fe dxx 39 -8.209771 1 Fe dyy 41 -8.209771 1 Fe dzz 51 -7.566091 1 Fe dyy 53 -7.566091 1 Fe dzz 15 -7.004134 1 Fe px 33 -6.981765 1 Fe dyy Vector 67 Occ=0.000000D+00 E= 1.004647D+00 MO Center= -6.5D-02, 1.3D-14, 5.1D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.751924 1 Fe s 5 5.598724 1 Fe s 39 -4.502233 1 Fe dyy 41 -4.502233 1 Fe dzz 129 -3.876509 2 O s 33 -3.618454 1 Fe dyy 35 -3.618454 1 Fe dzz 15 3.575573 1 Fe px 6 -3.322223 1 Fe s 4 3.194908 1 Fe s Vector 68 Occ=0.000000D+00 E= 1.245792D+00 MO Center= -4.6D-01, -1.4D-15, -3.6D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 34.105479 1 Fe pz 17 -24.757152 1 Fe pz 87 -5.288454 1 Fe fyyz 89 -5.288436 1 Fe fzzz 82 -5.170907 1 Fe fxxz 14 2.354208 1 Fe pz 23 -1.530503 1 Fe pz 26 -1.234095 1 Fe pz 77 -1.171975 1 Fe fyyz 79 -1.171968 1 Fe fzzz Vector 69 Occ=0.000000D+00 E= 1.245792D+00 MO Center= -4.6D-01, -4.9D-15, 1.1D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 34.105478 1 Fe py 16 -24.757152 1 Fe py 86 -5.288436 1 Fe fyyy 88 -5.288454 1 Fe fyzz 81 -5.170907 1 Fe fxxy 13 2.354208 1 Fe py 22 -1.530503 1 Fe py 25 -1.234095 1 Fe py 76 -1.171968 1 Fe fyyy 78 -1.171975 1 Fe fyzz Vector 70 Occ=0.000000D+00 E= 1.276190D+00 MO Center= 1.3D+00, 2.0D-15, -8.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 1.724896 2 O dyz 84 -1.006522 1 Fe fxyz 109 0.370399 1 Fe gxxyz 52 -0.168204 1 Fe dyz 74 -0.153932 1 Fe fxyz 116 -0.066843 1 Fe gyyyz 118 -0.066843 1 Fe gyzzz 40 -0.064540 1 Fe dyz 94 -0.062130 1 Fe gxxyz 58 0.037344 1 Fe dyz Vector 71 Occ=0.000000D+00 E= 1.276190D+00 MO Center= 1.3D+00, 3.9D-16, -6.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.862448 2 O dyy 148 -0.862448 2 O dzz 83 -0.503264 1 Fe fxyy 85 0.503259 1 Fe fxzz 108 0.185198 1 Fe gxxyy 110 -0.185198 1 Fe gxxzz 51 -0.084103 1 Fe dyy 53 0.084103 1 Fe dzz 73 -0.076967 1 Fe fxyy 75 0.076966 1 Fe fxzz Vector 72 Occ=0.000000D+00 E= 1.316067D+00 MO Center= -2.9D-01, -5.2D-14, 1.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 29.527361 1 Fe px 15 -17.405800 1 Fe px 80 -7.202099 1 Fe fxxx 83 -5.709769 1 Fe fxyy 85 -5.709769 1 Fe fxzz 133 -5.005558 2 O s 12 3.099065 1 Fe px 129 2.921531 2 O s 48 2.374470 1 Fe dxx 134 2.254044 2 O px Vector 73 Occ=0.000000D+00 E= 1.565969D+00 MO Center= 9.9D-01, -2.6D-15, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.234746 1 Fe py 16 -3.364401 1 Fe py 81 -2.285129 1 Fe fxxy 144 -1.891944 2 O dxy 37 -1.311360 1 Fe dxy 31 -0.991352 1 Fe dxy 106 0.838669 1 Fe gxxxy 131 0.651877 2 O py 43 -0.291634 1 Fe dxy 86 -0.292408 1 Fe fyyy Vector 74 Occ=0.000000D+00 E= 1.565969D+00 MO Center= 9.9D-01, 1.6D-17, 1.4D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.234748 1 Fe pz 17 -3.364402 1 Fe pz 82 -2.285129 1 Fe fxxz 145 -1.891944 2 O dxz 38 -1.311359 1 Fe dxz 32 -0.991352 1 Fe dxz 107 0.838669 1 Fe gxxxz 132 0.651877 2 O pz 44 -0.291634 1 Fe dxz 87 -0.292406 1 Fe fyyz Vector 75 Occ=0.000000D+00 E= 1.956713D+00 MO Center= 6.4D-01, -2.5D-15, 5.7D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 6.165708 1 Fe px 129 -5.607262 2 O s 30 4.375923 1 Fe dxx 36 4.215994 1 Fe dxx 130 3.447477 2 O px 15 -2.912363 1 Fe px 80 2.085811 1 Fe fxxx 105 -2.062251 1 Fe gxxxx 83 -1.767002 1 Fe fxyy 85 -1.767003 1 Fe fxzz Vector 76 Occ=0.000000D+00 E= 2.074910D+00 MO Center= -4.8D-01, 3.2D-14, 1.2D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 14.397312 1 Fe s 7 12.441326 1 Fe s 36 -11.895005 1 Fe dxx 39 -11.436140 1 Fe dyy 41 -11.436140 1 Fe dzz 30 -10.944949 1 Fe dxx 33 -10.336585 1 Fe dyy 35 -10.336586 1 Fe dzz 4 6.746737 1 Fe s 6 -6.685463 1 Fe s Vector 77 Occ=0.000000D+00 E= 2.218877D+00 MO Center= -5.1D-01, -5.4D-14, 3.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.527800 1 Fe dyy 35 -2.527794 1 Fe dzz 39 1.873446 1 Fe dyy 41 -1.873440 1 Fe dzz 108 -1.850030 1 Fe gxxyy 110 1.850031 1 Fe gxxzz 115 -1.800967 1 Fe gyyyy 119 1.800966 1 Fe gzzzz 51 -0.569057 1 Fe dyy 53 0.569059 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.218892D+00 MO Center= -5.1D-01, 5.4D-14, -1.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.055581 1 Fe dyz 40 3.746903 1 Fe dyz 109 -3.700058 1 Fe gxxyz 116 -3.601923 1 Fe gyyyz 118 -3.601923 1 Fe gyzzz 52 -1.138116 1 Fe dyz 46 0.830601 1 Fe dyz 101 -0.639504 1 Fe gyyyz 103 -0.639504 1 Fe gyzzz 94 -0.632642 1 Fe gxxyz Vector 79 Occ=0.000000D+00 E= 2.221567D+00 MO Center= -4.7D-01, -4.4D-14, -3.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 5.301958 1 Fe dxz 38 4.020325 1 Fe dxz 107 -3.987141 1 Fe gxxxz 112 -3.540828 1 Fe gxyyz 114 -3.540826 1 Fe gxzzz 20 -1.287398 1 Fe pz 50 -1.248285 1 Fe dxz 17 0.970355 1 Fe pz 44 0.897998 1 Fe dxz 97 -0.681630 1 Fe gxyyz Vector 80 Occ=0.000000D+00 E= 2.221567D+00 MO Center= -4.7D-01, 5.6D-14, 3.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.301958 1 Fe dxy 37 4.020324 1 Fe dxy 106 -3.987140 1 Fe gxxxy 111 -3.540826 1 Fe gxyyy 113 -3.540829 1 Fe gxyzz 19 -1.287397 1 Fe py 49 -1.248285 1 Fe dxy 16 0.970355 1 Fe py 43 0.897998 1 Fe dxy 96 -0.681638 1 Fe gxyyy Vector 81 Occ=0.000000D+00 E= 2.316173D+00 MO Center= -4.7D-01, -4.4D-16, 1.6D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.187935 1 Fe px 33 3.242368 1 Fe dyy 35 3.242369 1 Fe dzz 39 3.121628 1 Fe dyy 41 3.121629 1 Fe dzz 48 2.701567 1 Fe dxx 5 -2.356919 1 Fe s 133 -2.319915 2 O s 117 -2.016504 1 Fe gyyzz 105 1.970548 1 Fe gxxxx Vector 82 Occ=0.000000D+00 E= 2.329585D+00 MO Center= -3.8D-01, -3.4D-14, 9.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.490309 1 Fe fxyz 84 -2.425399 1 Fe fxyz 34 -0.555768 1 Fe dyz 109 0.452262 1 Fe gxxyz 40 -0.415850 1 Fe dyz 116 0.395825 1 Fe gyyyz 118 0.395825 1 Fe gyzzz 64 0.236888 1 Fe fxyz 147 0.192444 2 O dyz 52 0.106149 1 Fe dyz Vector 83 Occ=0.000000D+00 E= 2.329588D+00 MO Center= -3.8D-01, -4.6D-15, 1.0D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.245153 1 Fe fxyy 75 -2.245152 1 Fe fxzz 83 -1.212701 1 Fe fxyy 85 1.212696 1 Fe fxzz 33 -0.277918 1 Fe dyy 35 0.277929 1 Fe dzz 108 0.226167 1 Fe gxxyy 110 -0.226165 1 Fe gxxzz 39 -0.207950 1 Fe dyy 41 0.207961 1 Fe dzz Vector 84 Occ=0.000000D+00 E= 2.333603D+00 MO Center= -4.6D-01, 3.3D-15, -2.8D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.760737 1 Fe fyzz 88 -1.444322 1 Fe fyzz 76 -0.920319 1 Fe fyyy 86 0.481497 1 Fe fyyy 68 0.147225 1 Fe fyzz 113 -0.124455 1 Fe gxyzz 66 -0.049080 1 Fe fyyy 111 0.041441 1 Fe gxyyy Vector 85 Occ=0.000000D+00 E= 2.333603D+00 MO Center= -4.6D-01, 2.5D-14, -7.8D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.760740 1 Fe fyyz 87 -1.444323 1 Fe fyyz 79 -0.920317 1 Fe fzzz 89 0.481495 1 Fe fzzz 67 0.147225 1 Fe fyyz 112 -0.124456 1 Fe gxyyz 69 -0.049080 1 Fe fzzz 114 0.041440 1 Fe gxzzz Vector 86 Occ=0.000000D+00 E= 2.377848D+00 MO Center= -3.9D-01, -1.3D-15, 1.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.934887 1 Fe fxxz 82 -1.776692 1 Fe fxxz 77 -0.701580 1 Fe fyyz 79 -0.701287 1 Fe fzzz 87 0.535436 1 Fe fyyz 89 0.535279 1 Fe fzzz 107 0.454528 1 Fe gxxxz 32 -0.282271 1 Fe dxz 38 -0.226328 1 Fe dxz 50 -0.217797 1 Fe dxz Vector 87 Occ=0.000000D+00 E= 2.377849D+00 MO Center= -3.9D-01, -7.2D-17, 3.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.934887 1 Fe fxxy 81 -1.776693 1 Fe fxxy 76 -0.701285 1 Fe fyyy 78 -0.701588 1 Fe fyzz 86 0.535276 1 Fe fyyy 88 0.535440 1 Fe fyzz 106 0.454528 1 Fe gxxxy 31 -0.282271 1 Fe dxy 37 -0.226328 1 Fe dxy 49 -0.217797 1 Fe dxy Vector 88 Occ=0.000000D+00 E= 2.555803D+00 MO Center= 3.6D-01, 2.1D-15, -2.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.647813 1 Fe px 129 5.624106 2 O s 18 -4.509324 1 Fe px 133 -4.130041 2 O s 7 2.655159 1 Fe s 36 -2.649695 1 Fe dxx 30 -2.429672 1 Fe dxx 5 1.813732 1 Fe s 146 -1.732368 2 O dyy 148 -1.732368 2 O dzz Vector 89 Occ=0.000000D+00 E= 2.876541D+00 MO Center= 9.8D-01, -2.5D-15, 1.0D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 8.142128 2 O s 18 -7.367720 1 Fe px 15 5.736994 1 Fe px 133 -2.874869 2 O s 146 -2.180922 2 O dyy 148 -2.180922 2 O dzz 143 -2.083513 2 O dxx 7 1.323705 1 Fe s 83 1.165717 1 Fe fxyy 85 1.165717 1 Fe fxzz Vector 90 Occ=0.000000D+00 E= 2.963192D+00 MO Center= -4.4D-01, -2.9D-16, -4.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.598788 1 Fe gxyzz 111 -2.199588 1 Fe gxyyy 98 -0.657291 1 Fe gxyzz 96 0.219097 1 Fe gxyyy 78 0.051710 1 Fe fyzz Vector 91 Occ=0.000000D+00 E= 2.963192D+00 MO Center= -4.4D-01, -1.1D-15, -2.8D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.598789 1 Fe gxyyz 114 -2.199587 1 Fe gxzzz 97 -0.657290 1 Fe gxyyz 99 0.219098 1 Fe gxzzz 77 0.051709 1 Fe fyyz Vector 92 Occ=0.000000D+00 E= 2.972500D+00 MO Center= -4.3D-01, 3.9D-16, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.507141 1 Fe gxxyy 110 -3.507142 1 Fe gxxzz 115 -0.606104 1 Fe gyyyy 119 0.606090 1 Fe gzzzz 93 -0.352944 1 Fe gxxyy 95 0.352944 1 Fe gxxzz 146 -0.085664 2 O dyy 148 0.085663 2 O dzz 100 0.055866 1 Fe gyyyy 104 -0.055865 1 Fe gzzzz Vector 93 Occ=0.000000D+00 E= 2.972501D+00 MO Center= -4.3D-01, -1.6D-15, 2.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.014295 1 Fe gxxyz 116 -1.212221 1 Fe gyyyz 118 -1.212168 1 Fe gyzzz 94 -0.705907 1 Fe gxxyz 147 -0.171326 2 O dyz 101 0.111741 1 Fe gyyyz 103 0.111736 1 Fe gyzzz 84 0.097714 1 Fe fxyz 34 0.044426 1 Fe dyz 141 -0.039717 2 O dyz Vector 94 Occ=0.000000D+00 E= 2.980015D+00 MO Center= -4.5D-01, -4.3D-16, 1.9D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.665190 1 Fe gyyzz 115 -0.778501 1 Fe gyyyy 119 -0.778511 1 Fe gzzzz 102 -0.464446 1 Fe gyyzz 100 0.077271 1 Fe gyyyy 104 0.077272 1 Fe gzzzz 4 -0.045241 1 Fe s Vector 95 Occ=0.000000D+00 E= 2.980017D+00 MO Center= -4.5D-01, 5.1D-16, -1.4D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.111090 1 Fe gyyyz 118 -3.111111 1 Fe gyzzz 101 -0.309492 1 Fe gyyyz 103 0.309494 1 Fe gyzzz Vector 96 Occ=0.000000D+00 E= 3.107860D+00 MO Center= -4.5D-01, 1.8D-15, -6.0D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.464599 1 Fe pz 17 -59.603717 1 Fe pz 87 -5.972145 1 Fe fyyz 89 -5.972141 1 Fe fzzz 82 -5.923079 1 Fe fxxz 14 3.995995 1 Fe pz 72 -3.458009 1 Fe fxxz 77 -3.444990 1 Fe fyyz 79 -3.444996 1 Fe fzzz 23 -3.409823 1 Fe pz Vector 97 Occ=0.000000D+00 E= 3.107860D+00 MO Center= -4.5D-01, 1.9D-13, 1.2D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.464599 1 Fe py 16 -59.603717 1 Fe py 86 -5.972141 1 Fe fyyy 88 -5.972145 1 Fe fyzz 81 -5.923079 1 Fe fxxy 13 3.995995 1 Fe py 71 -3.458009 1 Fe fxxy 76 -3.444995 1 Fe fyyy 78 -3.444990 1 Fe fyzz 22 -3.409823 1 Fe py Vector 98 Occ=0.000000D+00 E= 3.182590D+00 MO Center= -4.8D-01, -4.1D-13, 5.3D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 72.953363 1 Fe px 15 -58.376427 1 Fe px 80 -7.189513 1 Fe fxxx 83 -6.786310 1 Fe fxyy 85 -6.786310 1 Fe fxzz 12 4.688086 1 Fe px 73 -3.750180 1 Fe fxyy 75 -3.750180 1 Fe fxzz 21 -3.694066 1 Fe px 70 -3.465048 1 Fe fxxx Vector 99 Occ=0.000000D+00 E= 3.184602D+00 MO Center= -3.0D-01, 7.1D-16, -1.1D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.482061 1 Fe pz 112 3.017180 1 Fe gxyyz 114 3.017211 1 Fe gxzzz 17 -2.915061 1 Fe pz 107 -2.832995 1 Fe gxxxz 82 -1.259622 1 Fe fxxz 32 -0.892119 1 Fe dxz 38 -0.880242 1 Fe dxz 145 -0.712024 2 O dxz 132 0.480755 2 O pz Vector 100 Occ=0.000000D+00 E= 3.184602D+00 MO Center= -3.0D-01, 1.7D-13, -7.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 3.482060 1 Fe py 111 3.017211 1 Fe gxyyy 113 3.017180 1 Fe gxyzz 16 -2.915060 1 Fe py 106 -2.832996 1 Fe gxxxy 81 -1.259622 1 Fe fxxy 31 -0.892118 1 Fe dxy 37 -0.880242 1 Fe dxy 144 -0.712024 2 O dxy 131 0.480755 2 O py Vector 101 Occ=0.000000D+00 E= 3.425534D+00 MO Center= 3.1D-01, 9.6D-16, -1.4D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 11.396015 1 Fe px 15 -8.284150 1 Fe px 108 -3.880458 1 Fe gxxyy 110 -3.880457 1 Fe gxxzz 30 2.592976 1 Fe dxx 36 2.556971 1 Fe dxx 130 2.348459 2 O px 133 -1.922224 2 O s 83 -1.482614 1 Fe fxyy 85 -1.482614 1 Fe fxzz Vector 102 Occ=0.000000D+00 E= 4.674889D+00 MO Center= 1.5D+00, -3.9D-16, 2.4D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.579122 2 O py 123 -1.274546 2 O py 131 -1.045850 2 O py 135 0.548448 2 O py 16 0.355659 1 Fe py 19 -0.268305 1 Fe py 55 -0.247888 1 Fe dxy 25 -0.212847 1 Fe py 111 0.125831 1 Fe gxyyy 113 0.125829 1 Fe gxyzz Vector 103 Occ=0.000000D+00 E= 4.674889D+00 MO Center= 1.5D+00, 7.4D-17, -1.1D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.579122 2 O pz 124 -1.274546 2 O pz 132 -1.045850 2 O pz 136 0.548448 2 O pz 17 0.355659 1 Fe pz 20 -0.268305 1 Fe pz 56 -0.247888 1 Fe dxz 26 -0.212847 1 Fe pz 112 0.125829 1 Fe gxyyz 114 0.125831 1 Fe gxzzz Vector 104 Occ=0.000000D+00 E= 4.861008D+00 MO Center= -3.9D-01, 1.3D-14, 1.7D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.054318 1 Fe s 36 8.303839 1 Fe dxx 39 7.774239 1 Fe dyy 41 7.774239 1 Fe dzz 30 7.574345 1 Fe dxx 33 7.036865 1 Fe dyy 35 7.036865 1 Fe dzz 48 5.146500 1 Fe dxx 51 5.029260 1 Fe dyy 53 5.029260 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 5.056040D+00 MO Center= 9.4D-01, 1.2D-15, 6.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 11.746863 1 Fe px 15 -9.796506 1 Fe px 6 -2.830949 1 Fe s 39 -1.991444 1 Fe dyy 41 -1.991444 1 Fe dzz 117 1.927668 1 Fe gyyzz 33 -1.780717 1 Fe dyy 35 -1.780717 1 Fe dzz 126 1.550936 2 O px 83 -1.273348 1 Fe fxyy Vector 106 Occ=0.000000D+00 E= 6.384802D+00 MO Center= -4.1D-01, -1.9D-15, 2.7D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.720546 1 Fe gxxyy 110 -1.720548 1 Fe gxxzz 115 1.701752 1 Fe gyyyy 119 -1.701750 1 Fe gzzzz 33 -1.381062 1 Fe dyy 35 1.381060 1 Fe dzz 45 1.035391 1 Fe dyy 47 -1.035390 1 Fe dzz 39 -1.016060 1 Fe dyy 41 1.016058 1 Fe dzz Vector 107 Occ=0.000000D+00 E= 6.384813D+00 MO Center= -4.1D-01, 3.1D-16, -4.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.441064 1 Fe gxxyz 116 3.403450 1 Fe gyyyz 118 3.403450 1 Fe gyzzz 34 -2.762059 1 Fe dyz 46 2.070728 1 Fe dyz 40 -2.032111 1 Fe dyz 52 0.541851 1 Fe dyz 141 0.277662 2 O dyz 101 -0.225510 1 Fe gyyyz 103 -0.225510 1 Fe gyzzz Vector 108 Occ=0.000000D+00 E= 6.388722D+00 MO Center= -4.5D-01, -2.0D-15, 1.7D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.550248 1 Fe gxyyz 114 3.550247 1 Fe gxzzz 107 3.437837 1 Fe gxxxz 32 -2.898049 1 Fe dxz 38 -2.186234 1 Fe dxz 44 2.046684 1 Fe dxz 50 0.584330 1 Fe dxz 20 0.519277 1 Fe pz 17 -0.258878 1 Fe pz 92 -0.251865 1 Fe gxxxz Vector 109 Occ=0.000000D+00 E= 6.388722D+00 MO Center= -4.5D-01, 1.0D-15, 2.6D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.550247 1 Fe gxyyy 113 3.550248 1 Fe gxyzz 106 3.437837 1 Fe gxxxy 31 -2.898049 1 Fe dxy 37 -2.186234 1 Fe dxy 43 2.046685 1 Fe dxy 49 0.584330 1 Fe dxy 19 0.519277 1 Fe py 16 -0.258878 1 Fe py 91 -0.251865 1 Fe gxxxy Vector 110 Occ=0.000000D+00 E= 6.409695D+00 MO Center= 1.4D+00, 3.6D-16, -2.6D-16, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.966227 2 O dyy 142 -0.966226 2 O dzz 146 -0.466572 2 O dyy 148 0.466571 2 O dzz 115 -0.278202 1 Fe gyyyy 119 0.278200 1 Fe gzzzz 33 0.215482 1 Fe dyy 35 -0.215480 1 Fe dzz 39 0.164999 1 Fe dyy 41 -0.164997 1 Fe dzz Vector 111 Occ=0.000000D+00 E= 6.409695D+00 MO Center= 1.4D+00, -2.1D-16, 2.0D-16, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.932438 2 O dyz 147 -0.933137 2 O dyz 116 -0.556585 1 Fe gyyyz 118 -0.556585 1 Fe gyzzz 34 0.431106 1 Fe dyz 40 0.330108 1 Fe dyz 84 0.295348 1 Fe fxyz 46 -0.288364 1 Fe dyz 109 -0.276590 1 Fe gxxyz 94 0.168298 1 Fe gxxyz Vector 112 Occ=0.000000D+00 E= 6.508841D+00 MO Center= -2.6D-01, 1.9D-15, 2.4D-15, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.796922 1 Fe px 18 -2.782437 1 Fe px 117 2.059141 1 Fe gyyzz 105 -2.048453 1 Fe gxxxx 21 1.542601 1 Fe px 30 1.499364 1 Fe dxx 12 1.407521 1 Fe px 33 -1.351151 1 Fe dyy 35 -1.351153 1 Fe dzz 129 -1.305161 2 O s Vector 113 Occ=0.000000D+00 E= 6.609341D+00 MO Center= 1.4D+00, -3.5D-16, 2.4D-18, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.977831 2 O dxy 144 -1.231583 2 O dxy 13 -0.806551 1 Fe py 71 0.742701 1 Fe fxxy 76 0.654361 1 Fe fyyy 78 0.654361 1 Fe fyzz 16 -0.630506 1 Fe py 22 -0.614389 1 Fe py 37 -0.507890 1 Fe dxy 86 0.422787 1 Fe fyyy Vector 114 Occ=0.000000D+00 E= 6.609341D+00 MO Center= 1.4D+00, 6.2D-17, -2.3D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 1.977831 2 O dxz 145 -1.231583 2 O dxz 14 -0.806551 1 Fe pz 72 0.742701 1 Fe fxxz 77 0.654362 1 Fe fyyz 79 0.654362 1 Fe fzzz 17 -0.630506 1 Fe pz 23 -0.614389 1 Fe pz 38 -0.507890 1 Fe dxz 87 0.422787 1 Fe fyyz Vector 115 Occ=0.000000D+00 E= 6.921629D+00 MO Center= 4.5D-01, -3.0D-14, -1.5D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.862711 1 Fe px 12 7.028340 1 Fe px 73 -5.527063 1 Fe fxyy 75 -5.527063 1 Fe fxzz 70 -5.453434 1 Fe fxxx 21 4.108801 1 Fe px 83 -4.114928 1 Fe fxyy 85 -4.114928 1 Fe fxzz 15 -3.059631 1 Fe px 80 -3.017158 1 Fe fxxx Vector 116 Occ=0.000000D+00 E= 6.967226D+00 MO Center= -4.3D-01, 7.2D-16, -5.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.468891 1 Fe pz 14 9.630859 1 Fe pz 72 -8.041154 1 Fe fxxz 77 -8.046253 1 Fe fyyz 79 -8.046250 1 Fe fzzz 23 6.884378 1 Fe pz 82 -4.910257 1 Fe fxxz 87 -4.859929 1 Fe fyyz 89 -4.859931 1 Fe fzzz 17 1.259950 1 Fe pz Vector 117 Occ=0.000000D+00 E= 6.967226D+00 MO Center= -4.3D-01, 2.2D-14, 2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.468891 1 Fe py 13 9.630859 1 Fe py 71 -8.041154 1 Fe fxxy 76 -8.046250 1 Fe fyyy 78 -8.046253 1 Fe fyzz 22 6.884378 1 Fe py 81 -4.910257 1 Fe fxxy 86 -4.859931 1 Fe fyyy 88 -4.859929 1 Fe fyzz 16 1.259949 1 Fe py Vector 118 Occ=0.000000D+00 E= 7.212936D+00 MO Center= 3.6D-01, 4.2D-15, 2.9D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 8.993463 1 Fe px 12 7.604103 1 Fe px 70 -6.348883 1 Fe fxxx 73 -6.290876 1 Fe fxyy 75 -6.290876 1 Fe fxzz 21 5.113846 1 Fe px 80 -5.015896 1 Fe fxxx 83 -4.179666 1 Fe fxyy 85 -4.179666 1 Fe fxzz 129 2.279748 2 O s Vector 119 Occ=0.000000D+00 E= 8.504632D+00 MO Center= -4.5D-01, 5.2D-16, -1.2D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.563268 1 Fe fyzz 78 -1.322211 1 Fe fyzz 66 -0.854941 1 Fe fyyy 88 0.518965 1 Fe fyzz 76 0.441027 1 Fe fyyy 86 -0.173114 1 Fe fyyy 98 -0.074494 1 Fe gxyzz 113 0.028954 1 Fe gxyzz Vector 120 Occ=0.000000D+00 E= 8.504632D+00 MO Center= -4.5D-01, 8.1D-16, 2.7D-16, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.563272 1 Fe fyyz 77 -1.322213 1 Fe fyyz 69 -0.854938 1 Fe fzzz 87 0.518966 1 Fe fyyz 79 0.441025 1 Fe fzzz 89 -0.173114 1 Fe fzzz 97 -0.074494 1 Fe gxyyz 112 0.028954 1 Fe gxyyz Vector 121 Occ=0.000000D+00 E= 8.506663D+00 MO Center= -4.5D-01, 1.8D-16, 6.4D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.187221 1 Fe fxyz 74 -2.167272 1 Fe fxyz 84 0.871216 1 Fe fxyz 147 -0.058611 2 O dyz 141 0.039599 2 O dyz 94 -0.028002 1 Fe gxxyz Vector 122 Occ=0.000000D+00 E= 8.506714D+00 MO Center= -4.5D-01, -1.0D-15, 3.2D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093611 1 Fe fxyy 65 -2.093611 1 Fe fxzz 73 -1.083632 1 Fe fxyy 75 1.083632 1 Fe fxzz 83 0.435606 1 Fe fxyy 85 -0.435606 1 Fe fxzz 146 -0.029305 2 O dyy 148 0.029305 2 O dzz Vector 123 Occ=0.000000D+00 E= 8.550462D+00 MO Center= -4.4D-01, 2.5D-16, 5.8D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.649962 1 Fe fxxz 72 -1.417258 1 Fe fxxz 67 -0.666036 1 Fe fyyz 69 -0.664053 1 Fe fzzz 82 0.660162 1 Fe fxxz 77 0.350369 1 Fe fyyz 79 0.349349 1 Fe fzzz 87 -0.173281 1 Fe fyyz 89 -0.172881 1 Fe fzzz 17 0.131747 1 Fe pz Vector 124 Occ=0.000000D+00 E= 8.550462D+00 MO Center= -4.4D-01, 2.0D-16, -5.3D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.649962 1 Fe fxxy 71 -1.417258 1 Fe fxxy 66 -0.664048 1 Fe fyyy 68 -0.666049 1 Fe fyzz 81 0.660162 1 Fe fxxy 76 0.349347 1 Fe fyyy 78 0.350375 1 Fe fyzz 86 -0.172880 1 Fe fyyy 88 -0.173284 1 Fe fyzz 16 0.131747 1 Fe py Vector 125 Occ=0.000000D+00 E= 8.680448D+00 MO Center= -4.1D-01, 9.5D-17, 1.4D-17, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.476492 1 Fe px 18 -4.073180 1 Fe px 63 -1.624004 1 Fe fxyy 65 -1.624004 1 Fe fxzz 60 1.072781 1 Fe fxxx 73 0.980674 1 Fe fxyy 75 0.980674 1 Fe fxzz 133 -0.727330 2 O s 70 -0.617079 1 Fe fxxx 83 -0.473985 1 Fe fxyy Vector 126 Occ=0.000000D+00 E= 9.226345D+00 MO Center= -4.5D-01, -4.3D-16, -5.5D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.383925 1 Fe gxyzz 113 -3.372782 1 Fe gxyzz 96 -2.458471 1 Fe gxyyy 111 1.122708 1 Fe gxyyy 68 0.026122 1 Fe fyzz Vector 127 Occ=0.000000D+00 E= 9.226345D+00 MO Center= -4.5D-01, 9.0D-16, -2.6D-17, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.383926 1 Fe gxyyz 112 -3.372783 1 Fe gxyyz 99 -2.458469 1 Fe gxzzz 114 1.122707 1 Fe gxzzz 67 0.026122 1 Fe fyyz Vector 128 Occ=0.000000D+00 E= 9.236423D+00 MO Center= -4.5D-01, -1.7D-15, 4.2D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480046 1 Fe gyyyz 103 -3.480003 1 Fe gyzzz 116 -1.589792 1 Fe gyyyz 118 1.589772 1 Fe gyzzz Vector 129 Occ=0.000000D+00 E= 9.236437D+00 MO Center= -4.5D-01, 4.2D-17, -2.8D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.220633 1 Fe gyyzz 117 -2.382907 1 Fe gyyzz 100 -0.869718 1 Fe gyyyy 104 -0.869696 1 Fe gzzzz 115 0.398332 1 Fe gyyyy 119 0.398322 1 Fe gzzzz 4 0.039426 1 Fe s Vector 130 Occ=0.000000D+00 E= 9.242277D+00 MO Center= -4.4D-01, -4.1D-17, -4.1D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.947335 1 Fe gxxyy 95 -3.947336 1 Fe gxxzz 108 -1.806798 1 Fe gxxyy 110 1.806798 1 Fe gxxzz 100 -0.657882 1 Fe gyyyy 104 0.657912 1 Fe gzzzz 115 0.306931 1 Fe gyyyy 119 -0.306945 1 Fe gzzzz 146 0.039969 2 O dyy 148 -0.039969 2 O dzz Vector 131 Occ=0.000000D+00 E= 9.242519D+00 MO Center= -4.4D-01, -5.4D-16, 4.3D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.894637 1 Fe gxxyz 109 -3.613596 1 Fe gxxyz 101 -1.315769 1 Fe gyyyz 103 -1.315883 1 Fe gyzzz 116 0.613827 1 Fe gyyyz 118 0.613879 1 Fe gyzzz 147 0.079935 2 O dyz 141 -0.062373 2 O dyz 84 -0.034083 1 Fe fxyz Vector 132 Occ=0.000000D+00 E= 9.353610D+00 MO Center= -4.4D-01, 1.7D-16, -2.5D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.729615 1 Fe gxxxz 97 -2.827634 1 Fe gxyyz 99 -2.835061 1 Fe gxzzz 107 -1.732564 1 Fe gxxxz 112 1.532565 1 Fe gxyyz 114 1.535950 1 Fe gxzzz 20 0.457946 1 Fe pz 17 -0.395783 1 Fe pz 82 -0.378112 1 Fe fxxz 145 -0.324200 2 O dxz Vector 133 Occ=0.000000D+00 E= 9.353610D+00 MO Center= -4.4D-01, -3.3D-16, 7.6D-18, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.729615 1 Fe gxxxy 96 -2.835060 1 Fe gxyyy 98 -2.827638 1 Fe gxyzz 106 -1.732564 1 Fe gxxxy 111 1.535949 1 Fe gxyyy 113 1.532567 1 Fe gxyzz 19 0.457946 1 Fe py 16 -0.395783 1 Fe py 81 -0.378112 1 Fe fxxy 144 -0.324200 2 O dxy Vector 134 Occ=0.000000D+00 E= 9.604236D+00 MO Center= -4.1D-01, 9.7D-17, -2.3D-17, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.597391 1 Fe gxxyy 95 3.597391 1 Fe gxxzz 18 2.810314 1 Fe px 108 -2.606590 1 Fe gxxyy 110 -2.606590 1 Fe gxxzz 15 -1.617154 1 Fe px 36 1.342492 1 Fe dxx 30 1.297145 1 Fe dxx 90 -1.299226 1 Fe gxxxx 129 -1.067301 2 O s Vector 135 Occ=0.000000D+00 E= 1.091406D+01 MO Center= -4.5D-01, 1.2D-14, 9.9D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.091590 1 Fe s 3 8.069021 1 Fe s 48 7.007115 1 Fe dxx 51 6.944489 1 Fe dyy 53 6.944489 1 Fe dzz 93 -6.287632 1 Fe gxxyy 95 -6.287631 1 Fe gxxzz 102 -6.298806 1 Fe gyyzz 108 -5.584220 1 Fe gxxyy 110 -5.584220 1 Fe gxxzz Vector 136 Occ=0.000000D+00 E= 1.723796D+01 MO Center= 1.5D+00, 7.6D-17, 2.6D-18, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.850882 2 O s 129 5.605631 2 O s 137 -3.281761 2 O dxx 140 -3.293518 2 O dyy 142 -3.293518 2 O dzz 143 -2.595968 2 O dxx 146 -2.583954 2 O dyy 148 -2.583954 2 O dzz 133 -2.305143 2 O s 121 -1.974508 2 O s Vector 137 Occ=0.000000D+00 E= 1.802239D+01 MO Center= -4.5D-01, 4.5D-15, 5.6D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.226593 1 Fe py 13 9.268780 1 Fe py 71 -4.411150 1 Fe fxxy 76 -4.409807 1 Fe fyyy 78 -4.409806 1 Fe fyzz 16 -4.140461 1 Fe py 61 -3.273371 1 Fe fxxy 66 -3.272263 1 Fe fyyy 68 -3.272264 1 Fe fyzz 22 2.537109 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.802239D+01 MO Center= -4.5D-01, 3.3D-16, -7.1D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.226593 1 Fe pz 14 9.268780 1 Fe pz 72 -4.411150 1 Fe fxxz 77 -4.409806 1 Fe fyyz 79 -4.409807 1 Fe fzzz 17 -4.140461 1 Fe pz 62 -3.273371 1 Fe fxxz 67 -3.272264 1 Fe fyyz 69 -3.272263 1 Fe fzzz 23 2.537109 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.809574D+01 MO Center= -4.8D-01, 1.2D-14, -4.6D-15, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.772447 1 Fe px 12 9.492976 1 Fe px 70 -4.531994 1 Fe fxxx 73 -4.515423 1 Fe fxyy 75 -4.515423 1 Fe fxzz 15 -3.815450 1 Fe px 60 -3.238684 1 Fe fxxx 63 -3.240464 1 Fe fxyy 65 -3.240464 1 Fe fxzz 83 -2.768131 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.855668D+01 MO Center= -4.5D-01, -1.2D-15, 5.9D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.000390 1 Fe dyy 35 -9.000388 1 Fe dzz 45 -7.431921 1 Fe dyy 47 7.431920 1 Fe dzz 93 -6.005893 1 Fe gxxyy 95 6.005894 1 Fe gxxzz 100 -6.004942 1 Fe gyyyy 104 6.004941 1 Fe gzzzz 108 -4.791342 1 Fe gxxyy 110 4.791343 1 Fe gxxzz Vector 141 Occ=0.000000D+00 E= 1.855673D+01 MO Center= -4.5D-01, -2.0D-15, -4.9D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.000795 1 Fe dyz 46 -14.863845 1 Fe dyz 94 -12.011809 1 Fe gxxyz 101 -12.009880 1 Fe gyyyz 103 -12.009880 1 Fe gyzzz 109 -9.582687 1 Fe gxxyz 116 -9.588427 1 Fe gyyyz 118 -9.588427 1 Fe gyzzz 40 -2.282442 1 Fe dyz 52 -0.664354 1 Fe dyz Vector 142 Occ=0.000000D+00 E= 1.859732D+01 MO Center= -4.5D-01, 8.7D-16, 1.1D-14, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.140160 1 Fe dxz 44 -14.865878 1 Fe dxz 92 -12.065265 1 Fe gxxxz 97 -12.013226 1 Fe gxyyz 99 -12.013220 1 Fe gxzzz 112 -9.705218 1 Fe gxyyz 114 -9.705219 1 Fe gxzzz 107 -9.619957 1 Fe gxxxz 38 -2.170714 1 Fe dxz 50 -0.723334 1 Fe dxz Vector 143 Occ=0.000000D+00 E= 1.859732D+01 MO Center= -4.5D-01, -1.2D-14, -1.4D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.140160 1 Fe dxy 43 -14.865878 1 Fe dxy 91 -12.065265 1 Fe gxxxy 96 -12.013220 1 Fe gxyyy 98 -12.013226 1 Fe gxyzz 111 -9.705219 1 Fe gxyyy 113 -9.705218 1 Fe gxyzz 106 -9.619957 1 Fe gxxxy 37 -2.170714 1 Fe dxy 49 -0.723334 1 Fe dxy Vector 144 Occ=0.000000D+00 E= 1.890193D+01 MO Center= -4.5D-01, -1.0D-14, 6.4D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.876680 1 Fe s 5 27.306867 1 Fe s 30 -26.139216 1 Fe dxx 33 -26.134341 1 Fe dyy 35 -26.134340 1 Fe dzz 6 18.240800 1 Fe s 7 12.738564 1 Fe s 42 11.371519 1 Fe dxx 45 11.306743 1 Fe dyy 47 11.306743 1 Fe dzz Vector 145 Occ=0.000000D+00 E= 1.905853D+01 MO Center= -3.9D-01, 2.9D-15, 1.1D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 10.351205 1 Fe dxx 42 -8.640296 1 Fe dxx 90 -6.968995 1 Fe gxxxx 102 6.981137 1 Fe gyyzz 18 -6.783945 1 Fe px 33 -5.970281 1 Fe dyy 35 -5.970284 1 Fe dzz 105 -5.818770 1 Fe gxxxx 117 5.811435 1 Fe gyyzz 45 4.143246 1 Fe dyy Vector 146 Occ=0.000000D+00 E= 6.069597D+01 MO Center= -4.5D-01, 1.8D-15, 1.8D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.179291 1 Fe s 30 -44.043254 1 Fe dxx 33 -44.096860 1 Fe dyy 35 -44.096860 1 Fe dzz 5 36.319435 1 Fe s 2 29.174041 1 Fe s 4 -24.404108 1 Fe s 6 20.247990 1 Fe s 7 16.012878 1 Fe s 51 12.128397 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.584610D+01 MO Center= 1.5D+00, -3.5D-18, -3.7D-18, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 5.405267 2 O s 129 5.416846 2 O s 121 -4.293624 2 O s 120 2.701645 2 O s 133 -2.506448 2 O s 143 -2.317561 2 O dxx 140 -2.304426 2 O dyy 142 -2.304426 2 O dzz 137 -2.291638 2 O dxx 146 -2.284426 2 O dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 16 15 12 14 13 18 17 19 20 overlap 1.000 0.999 0.999 0.894 0.983 0.983 0.982 0.982 0.890 0.989 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 21 23 24 27 28 26 25 29 30 overlap 0.995 0.995 0.991 0.989 0.993 0.993 0.986 0.986 0.989 0.989 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 35 34 36 39 38 37 41 overlap 0.987 0.975 0.977 0.990 0.990 0.991 0.992 0.992 0.990 0.995 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 44 43 45 46 49 48 47 50 overlap 0.995 0.977 0.996 0.996 0.983 0.997 0.997 0.997 0.996 0.998 alpha 51 52 53 54 55 56 57 58 59 60 beta 52 51 53 54 55 56 59 60 58 57 overlap 0.998 0.998 1.000 1.000 0.998 0.998 0.997 0.997 0.999 0.999 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 69 68 70 overlap 0.998 0.993 0.990 0.999 0.999 0.995 0.997 0.999 0.999 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 74 73 75 76 77 78 80 79 overlap 1.000 0.999 1.000 1.000 0.995 0.994 0.999 0.999 0.996 0.996 alpha 81 82 83 84 85 86 87 88 89 90 beta 84 85 81 82 83 87 86 88 89 94 overlap 1.000 1.000 0.997 0.999 0.999 0.996 0.996 0.998 0.999 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 95 90 91 93 92 97 96 100 99 98 overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 103 102 104 105 106 107 111 110 109 overlap 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 108 112 114 113 115 117 116 118 120 119 overlap 1.000 0.999 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 alpha 121 122 123 124 125 126 127 128 129 130 beta 122 121 124 123 125 129 128 127 126 131 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 133 132 134 135 136 137 138 139 141 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 141 142 143 144 145 146 147 beta 140 143 142 144 145 146 147 overlap 1.000 1.000 1.000 0.996 0.996 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 8.7611 (Exact = 8.7500) center of mass -------------- x = -0.04661919 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 161.796682023944 0.000000000000 0.000000000000 0.000000000000 161.796682023944 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -19.000000 -14.000000 34.000000 1 1 0 0 -1.865485 -0.924688 -0.940797 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 2 2 0 0 -10.781207 -52.418225 -37.941945 79.578963 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -11.126981 -7.297515 -3.829466 0.000000 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 -11.126979 -7.297514 -3.829465 0.000000 Task times cpu: 192.7s wall: 197.2s NWChem Input Module ------------------- NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Fe 26.0000 -0.44907529 0.00000000 0.00000000 2 O 8.0000 1.45949471 0.00000000 0.00000000 Atomic Mass ----------- Fe 55.934900 O 15.994910 Effective nuclear repulsion energy (a.u.) 57.6708571297 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 11.0 434 Grid pruning is: on Number of quadrature shells: 161 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 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 3.69D-07 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-10 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -1338.3075806662 1.30D-02 4.64D-03 201.8 2 -1338.3075933749 8.62D-04 4.40D-04 238.0 3 -1338.3075936797 3.18D-04 1.43D-04 266.8 Total DFT energy = -1338.307593679733 One electron energy = -1954.329840105614 Coulomb energy = 621.903199028163 Exchange-Corr. energy = -63.551809731933 Nuclear repulsion energy = 57.670857129651 Numeric. integr. density = 32.999997344285 Total iterative time = 71.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.550674D+02 MO Center= -4.5D-01, -3.9D-18, 4.2D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988300 1 Fe s 2 -0.161997 1 Fe s 3 0.041835 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.989462D+01 MO Center= -4.5D-01, -8.4D-17, 3.9D-16, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.975059 1 Fe s 1 0.177750 1 Fe s 5 0.079518 1 Fe s 4 -0.055544 1 Fe s 3 0.048478 1 Fe s 6 0.039146 1 Fe s 7 0.036554 1 Fe s 33 -0.034778 1 Fe dyy 35 -0.034778 1 Fe dzz 30 -0.032107 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.583744D+01 MO Center= -4.5D-01, 2.4D-17, -2.8D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.000206 1 Fe py 16 -0.071686 1 Fe py 19 0.059615 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.583744D+01 MO Center= -4.5D-01, -1.2D-17, -2.4D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.000206 1 Fe pz 17 -0.071686 1 Fe pz 20 0.059615 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.581310D+01 MO Center= -4.5D-01, -4.9D-17, 2.7D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000049 1 Fe px 15 -0.066292 1 Fe px 18 0.052477 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.906348D+01 MO Center= 1.5D+00, -1.1D-17, 1.5D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.552877 2 O s 121 0.462068 2 O s 129 0.036152 2 O s 125 0.025575 2 O s Vector 7 Occ=1.000000D+00 E=-3.689468D+00 MO Center= -4.5D-01, -3.8D-15, -2.8D-15, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.836747 1 Fe s 4 -0.239861 1 Fe s 6 -0.082160 1 Fe s 33 0.076588 1 Fe dyy 35 0.076588 1 Fe dzz 5 0.056362 1 Fe s 30 0.054916 1 Fe dxx 2 -0.050423 1 Fe s 48 0.041532 1 Fe dxx 51 0.039625 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.519111D+00 MO Center= -4.5D-01, 2.5D-15, -1.3D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.009836 1 Fe py 19 0.210620 1 Fe py 16 -0.201429 1 Fe py 22 -0.028267 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.519111D+00 MO Center= -4.5D-01, -1.6D-15, 1.5D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.009836 1 Fe pz 20 0.210620 1 Fe pz 17 -0.201429 1 Fe pz 23 -0.028267 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.470683D+00 MO Center= -4.5D-01, -1.7D-15, -1.0D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.009133 1 Fe px 18 0.251421 1 Fe px 15 -0.238067 1 Fe px 21 -0.033144 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.095304D+00 MO Center= 1.4D+00, -1.6D-15, 9.9D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.620302 2 O s 129 0.395715 2 O s 121 -0.199643 2 O s 18 0.134037 1 Fe px 120 -0.130562 2 O s 15 -0.092790 1 Fe px 30 0.076432 1 Fe dxx 12 -0.049787 1 Fe px 3 -0.040250 1 Fe s 126 -0.038333 2 O px Vector 12 Occ=1.000000D+00 E=-6.198615D-01 MO Center= -4.5D-01, 2.3D-15, -2.9D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.670667 1 Fe dyz 52 0.082736 1 Fe dyz 46 0.044314 1 Fe dyz 116 0.034026 1 Fe gyyyz 118 0.034026 1 Fe gyzzz Vector 13 Occ=1.000000D+00 E=-6.198605D-01 MO Center= -4.5D-01, -4.6D-16, 1.1D-15, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.835339 1 Fe dyy 35 -0.835338 1 Fe dzz 51 0.041367 1 Fe dyy 53 -0.041366 1 Fe dzz Vector 14 Occ=1.000000D+00 E=-6.128166D-01 MO Center= 2.6D-01, -8.0D-16, 4.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.794412 1 Fe dxx 33 -0.369088 1 Fe dyy 35 -0.369091 1 Fe dzz 126 -0.255579 2 O px 130 -0.185353 2 O px 122 -0.174749 2 O px 18 0.138432 1 Fe px 129 -0.110225 2 O s 125 -0.105125 2 O s 15 -0.100457 1 Fe px Vector 15 Occ=1.000000D+00 E=-5.964961D-01 MO Center= 4.2D-02, 2.1D-15, 1.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.427654 1 Fe dxy 127 0.224898 2 O py 131 0.182157 2 O py 123 0.153842 2 O py 49 0.094490 1 Fe dxy 43 0.048424 1 Fe dxy Vector 16 Occ=1.000000D+00 E=-5.964960D-01 MO Center= 4.2D-02, -3.2D-15, -5.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.427653 1 Fe dxz 128 0.224898 2 O pz 132 0.182158 2 O pz 124 0.153842 2 O pz 50 0.094490 1 Fe dxz 44 0.048424 1 Fe dxz Vector 17 Occ=1.000000D+00 E=-5.265003D-01 MO Center= 8.9D-01, 2.2D-15, -6.6D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.885091 1 Fe dxz 128 -0.405551 2 O pz 132 -0.340161 2 O pz 124 -0.278534 2 O pz 20 -0.071681 1 Fe pz 82 -0.040093 1 Fe fxxz 38 -0.032214 1 Fe dxz 50 0.031972 1 Fe dxz 136 -0.031200 2 O pz 112 0.030694 1 Fe gxyyz Vector 18 Occ=1.000000D+00 E=-5.265003D-01 MO Center= 8.9D-01, -4.1D-16, -1.6D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.885090 1 Fe dxy 127 -0.405552 2 O py 131 -0.340161 2 O py 123 -0.278534 2 O py 19 -0.071681 1 Fe py 81 -0.040093 1 Fe fxxy 37 -0.032214 1 Fe dxy 49 0.031972 1 Fe dxy 135 -0.031200 2 O py 111 0.030693 1 Fe gxyyy Vector 19 Occ=1.000000D+00 E=-5.232207D-01 MO Center= 4.9D-01, 2.5D-15, 5.8D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.480149 1 Fe dxx 33 -0.312199 1 Fe dyy 35 -0.312199 1 Fe dzz 126 0.311854 2 O px 130 0.252960 2 O px 122 0.215021 2 O px 4 -0.152178 1 Fe s 3 0.145969 1 Fe s 5 -0.124226 1 Fe s 18 -0.108747 1 Fe px Vector 20 Occ=0.000000D+00 E=-4.077880D-01 MO Center= -7.6D-01, -8.5D-14, -6.5D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.292507 1 Fe s 5 0.284480 1 Fe s 30 0.241586 1 Fe dxx 126 0.197762 2 O px 6 -0.190166 1 Fe s 18 -0.170118 1 Fe px 130 0.169066 2 O px 122 0.134904 2 O px 3 -0.128910 1 Fe s 15 -0.119831 1 Fe px Vector 21 Occ=0.000000D+00 E=-2.621909D-01 MO Center= -5.8D-01, 3.8D-14, -2.9D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.965036 1 Fe py 25 0.287407 1 Fe py 19 -0.136565 1 Fe py 127 -0.107438 2 O py 31 0.099250 1 Fe dxy 131 -0.096642 2 O py 49 -0.093079 1 Fe dxy 123 -0.073206 2 O py 37 -0.054895 1 Fe dxy 135 -0.047078 2 O py Vector 22 Occ=0.000000D+00 E=-2.621909D-01 MO Center= -5.8D-01, -4.0D-14, -1.4D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.965036 1 Fe pz 26 0.287407 1 Fe pz 20 -0.136565 1 Fe pz 128 -0.107438 2 O pz 32 0.099250 1 Fe dxz 132 -0.096642 2 O pz 50 -0.093079 1 Fe dxz 124 -0.073206 2 O pz 38 -0.054895 1 Fe dxz 136 -0.047078 2 O pz Vector 23 Occ=0.000000D+00 E=-1.793613D-01 MO Center= -3.2D-01, -1.1D-14, 3.0D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.111363 1 Fe px 24 0.558650 1 Fe px 18 -0.499184 1 Fe px 7 0.282453 1 Fe s 129 -0.242841 2 O s 125 -0.180609 2 O s 30 0.167081 1 Fe dxx 48 -0.128173 1 Fe dxx 133 -0.127107 2 O s 130 0.110638 2 O px Vector 24 Occ=0.000000D+00 E=-1.196255D-01 MO Center= -1.5D+00, -2.8D-13, -1.7D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.747827 1 Fe s 5 -0.475138 1 Fe s 7 0.432906 1 Fe s 6 0.306330 1 Fe s 4 -0.288627 1 Fe s 18 0.198911 1 Fe px 24 -0.181656 1 Fe px 15 -0.156515 1 Fe px 27 -0.131144 1 Fe px 133 0.106147 2 O s Vector 25 Occ=0.000000D+00 E=-9.139035D-02 MO Center= -4.5D-01, 2.9D-14, 1.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.639015 1 Fe dyy 59 -0.639015 1 Fe dzz 51 0.311781 1 Fe dyy 53 -0.311781 1 Fe dzz 33 -0.116021 1 Fe dyy 35 0.116021 1 Fe dzz 39 0.042275 1 Fe dyy 41 -0.042275 1 Fe dzz Vector 26 Occ=0.000000D+00 E=-9.139031D-02 MO Center= -4.5D-01, 2.2D-14, 2.6D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.278022 1 Fe dyz 52 0.623572 1 Fe dyz 34 -0.232041 1 Fe dyz 40 0.084548 1 Fe dyz 84 -0.027243 1 Fe fxyz Vector 27 Occ=0.000000D+00 E=-8.158598D-02 MO Center= 6.1D-02, 1.9D-13, -6.3D-14, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.916463 1 Fe py 16 -0.801959 1 Fe py 19 0.276686 1 Fe py 55 0.236416 1 Fe dxy 25 0.151440 1 Fe py 49 0.101333 1 Fe dxy 13 -0.062792 1 Fe py 135 0.060800 2 O py 31 -0.046228 1 Fe dxy Vector 28 Occ=0.000000D+00 E=-8.158598D-02 MO Center= 6.1D-02, -5.3D-14, 9.0D-14, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.916463 1 Fe pz 17 -0.801959 1 Fe pz 20 0.276686 1 Fe pz 56 0.236417 1 Fe dxz 26 0.151440 1 Fe pz 50 0.101333 1 Fe dxz 14 -0.062792 1 Fe pz 136 0.060800 2 O pz 32 -0.046228 1 Fe dxz Vector 29 Occ=0.000000D+00 E=-7.850126D-02 MO Center= -1.1D+00, 2.2D-14, 1.0D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.502036 1 Fe dxz 50 0.511181 1 Fe dxz 17 0.284326 1 Fe pz 29 -0.229337 1 Fe pz 32 -0.197590 1 Fe dxz 136 -0.138391 2 O pz 128 -0.101530 2 O pz 26 0.095688 1 Fe pz 132 -0.090554 2 O pz 82 -0.070551 1 Fe fxxz Vector 30 Occ=0.000000D+00 E=-7.850126D-02 MO Center= -1.1D+00, 7.8D-13, 2.6D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.502036 1 Fe dxy 49 0.511181 1 Fe dxy 16 0.284325 1 Fe py 28 -0.229337 1 Fe py 31 -0.197590 1 Fe dxy 135 -0.138391 2 O py 127 -0.101530 2 O py 25 0.095689 1 Fe py 131 -0.090554 2 O py 81 -0.070551 1 Fe fxxy Vector 31 Occ=0.000000D+00 E=-7.509591D-02 MO Center= 1.7D+00, -6.8D-13, -9.0D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.712970 1 Fe px 54 0.570211 1 Fe dxx 8 0.395998 1 Fe s 57 -0.386067 1 Fe dyy 59 -0.386067 1 Fe dzz 15 -0.300027 1 Fe px 133 -0.270182 2 O s 48 0.219430 1 Fe dxx 129 -0.176147 2 O s 51 -0.169346 1 Fe dyy Vector 32 Occ=0.000000D+00 E=-5.600215D-02 MO Center= -1.9D+00, 1.3D-14, 4.9D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.354784 1 Fe px 27 -1.032899 1 Fe px 24 1.010891 1 Fe px 133 -0.999517 2 O s 18 -0.773542 1 Fe px 54 0.691376 1 Fe dxx 7 0.686333 1 Fe s 57 -0.600527 1 Fe dyy 59 -0.600527 1 Fe dzz 4 0.177001 1 Fe s Vector 33 Occ=0.000000D+00 E=-4.047845D-02 MO Center= -1.3D+00, -2.3D-13, -2.4D-13, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.825417 1 Fe s 54 -1.820465 1 Fe dxx 57 -1.602322 1 Fe dyy 59 -1.602322 1 Fe dzz 15 0.626079 1 Fe px 51 -0.538551 1 Fe dyy 53 -0.538551 1 Fe dzz 18 -0.489362 1 Fe px 133 -0.459118 2 O s 48 -0.425466 1 Fe dxx Vector 34 Occ=0.000000D+00 E= 3.863096D-03 MO Center= -4.4D-01, 2.7D-13, 9.2D-15, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.637465 1 Fe py 25 -2.416151 1 Fe py 28 1.438945 1 Fe py 19 -0.784316 1 Fe py 13 0.433810 1 Fe py 86 -0.315252 1 Fe fyyy 88 -0.315258 1 Fe fyzz 81 -0.305869 1 Fe fxxy 71 -0.103788 1 Fe fxxy 76 -0.096302 1 Fe fyyy Vector 35 Occ=0.000000D+00 E= 3.863099D-03 MO Center= -4.4D-01, 9.0D-15, 2.3D-13, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.637465 1 Fe pz 26 -2.416151 1 Fe pz 29 1.438945 1 Fe pz 20 -0.784316 1 Fe pz 14 0.433810 1 Fe pz 87 -0.315258 1 Fe fyyz 89 -0.315252 1 Fe fzzz 82 -0.305869 1 Fe fxxz 72 -0.103788 1 Fe fxxz 77 -0.096300 1 Fe fyyz Vector 36 Occ=0.000000D+00 E= 2.467128D-02 MO Center= 1.4D-01, -3.2D-14, -7.8D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.656066 1 Fe px 15 -1.574648 1 Fe px 133 -1.347408 2 O s 27 -1.243939 1 Fe px 48 1.030830 1 Fe dxx 8 -0.993322 1 Fe s 57 0.603075 1 Fe dyy 59 0.603075 1 Fe dzz 134 0.349342 2 O px 12 -0.275597 1 Fe px Vector 37 Occ=0.000000D+00 E= 5.298369D-02 MO Center= -4.6D-01, 1.5D-14, 1.6D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.123815 1 Fe dyz 58 -1.755491 1 Fe dyz 34 -0.575960 1 Fe dyz 116 0.106236 1 Fe gyyyz 118 0.106236 1 Fe gyzzz 109 0.103467 1 Fe gxxyz 40 -0.088564 1 Fe dyz 84 -0.051595 1 Fe fxyz 94 0.026031 1 Fe gxxyz Vector 38 Occ=0.000000D+00 E= 5.298526D-02 MO Center= -4.6D-01, 2.0D-14, 1.2D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.061905 1 Fe dyy 53 -1.061904 1 Fe dzz 57 -0.877741 1 Fe dyy 59 0.877742 1 Fe dzz 33 -0.287978 1 Fe dyy 35 0.287978 1 Fe dzz 115 0.053117 1 Fe gyyyy 119 -0.053117 1 Fe gzzzz 108 0.051732 1 Fe gxxyy 110 -0.051732 1 Fe gxxzz Vector 39 Occ=0.000000D+00 E= 6.514699D-02 MO Center= 6.7D-01, -5.6D-13, -5.3D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.014156 1 Fe s 8 3.898295 1 Fe s 57 -3.304333 1 Fe dyy 59 -3.304333 1 Fe dzz 54 -2.681361 1 Fe dxx 51 -1.911303 1 Fe dyy 53 -1.911303 1 Fe dzz 5 -1.883758 1 Fe s 134 -1.437893 2 O px 15 -1.380895 1 Fe px Vector 40 Occ=0.000000D+00 E= 6.602190D-02 MO Center= -3.1D-01, 5.5D-13, -4.3D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.541818 1 Fe dxy 55 -1.341162 1 Fe dxy 31 -0.670948 1 Fe dxy 135 -0.476048 2 O py 16 0.402047 1 Fe py 25 0.262527 1 Fe py 19 -0.214303 1 Fe py 37 -0.171866 1 Fe dxy 111 0.133959 1 Fe gxyyy 113 0.133958 1 Fe gxyzz Vector 41 Occ=0.000000D+00 E= 6.602190D-02 MO Center= -3.1D-01, -6.2D-15, 5.2D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.541818 1 Fe dxz 56 -1.341162 1 Fe dxz 32 -0.670948 1 Fe dxz 136 -0.476048 2 O pz 17 0.402047 1 Fe pz 26 0.262527 1 Fe pz 20 -0.214303 1 Fe pz 38 -0.171866 1 Fe dxz 112 0.133958 1 Fe gxyyz 114 0.133959 1 Fe gxzzz Vector 42 Occ=0.000000D+00 E= 8.219718D-02 MO Center= 2.2D-01, 1.3D-12, 1.3D-12, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.648124 1 Fe s 15 4.435454 1 Fe px 8 3.895603 1 Fe s 54 -3.520624 1 Fe dxx 57 -3.222485 1 Fe dyy 59 -3.222485 1 Fe dzz 133 -2.850645 2 O s 18 -2.690768 1 Fe px 134 2.630929 2 O px 51 -0.931432 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 8.327796D-02 MO Center= 1.1D+00, 4.9D-15, -1.4D-12, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.258305 2 O pz 56 -1.453917 1 Fe dxz 26 -1.099436 1 Fe pz 17 -0.946711 1 Fe pz 50 -0.679627 1 Fe dxz 20 0.477141 1 Fe pz 132 -0.433944 2 O pz 82 0.172403 1 Fe fxxz 29 0.167676 1 Fe pz 14 -0.162510 1 Fe pz Vector 44 Occ=0.000000D+00 E= 8.327798D-02 MO Center= 1.1D+00, -1.3D-12, 6.0D-16, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.258305 2 O py 55 -1.453917 1 Fe dxy 25 -1.099436 1 Fe py 16 -0.946711 1 Fe py 49 -0.679627 1 Fe dxy 19 0.477141 1 Fe py 131 -0.433944 2 O py 81 0.172403 1 Fe fxxy 28 0.167676 1 Fe py 13 -0.162510 1 Fe py Vector 45 Occ=0.000000D+00 E= 1.144321D-01 MO Center= 2.7D-03, 4.1D-15, 2.3D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.622230 1 Fe px 133 2.478388 2 O s 129 -2.384529 2 O s 18 -2.244051 1 Fe px 24 -1.908800 1 Fe px 54 -1.713974 1 Fe dxx 48 1.079831 1 Fe dxx 8 0.814918 1 Fe s 51 -0.735534 1 Fe dyy 53 -0.735534 1 Fe dzz Vector 46 Occ=0.000000D+00 E= 2.224760D-01 MO Center= 5.3D-01, -2.6D-14, -3.3D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 19.127535 1 Fe px 133 -13.746646 2 O s 18 -12.153167 1 Fe px 7 6.796045 1 Fe s 134 5.038970 2 O px 48 3.963314 1 Fe dxx 24 2.813349 1 Fe px 5 2.615838 1 Fe s 4 2.382065 1 Fe s 12 2.114913 1 Fe px Vector 47 Occ=0.000000D+00 E= 3.304398D-01 MO Center= -4.5D-01, -9.3D-12, -1.9D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.770417 1 Fe py 19 -3.691842 1 Fe py 81 -2.432893 1 Fe fxxy 86 -2.340766 1 Fe fyyy 88 -2.340716 1 Fe fyzz 25 -2.169902 1 Fe py 13 1.747731 1 Fe py 28 0.674326 1 Fe py 76 -0.610431 1 Fe fyyy 78 -0.610438 1 Fe fyzz Vector 48 Occ=0.000000D+00 E= 3.304398D-01 MO Center= -4.5D-01, -2.0D-14, -7.5D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.770417 1 Fe pz 20 -3.691842 1 Fe pz 82 -2.432893 1 Fe fxxz 87 -2.340716 1 Fe fyyz 89 -2.340766 1 Fe fzzz 26 -2.169902 1 Fe pz 14 1.747731 1 Fe pz 29 0.674326 1 Fe pz 77 -0.610438 1 Fe fyyz 79 -0.610431 1 Fe fzzz Vector 49 Occ=0.000000D+00 E= 3.316217D-01 MO Center= -7.6D-01, 9.2D-12, 7.5D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 20.651154 1 Fe s 48 -6.225662 1 Fe dxx 51 -5.951217 1 Fe dyy 53 -5.951217 1 Fe dzz 57 -5.409888 1 Fe dyy 59 -5.409888 1 Fe dzz 54 -5.210763 1 Fe dxx 8 4.258837 1 Fe s 33 -1.576935 1 Fe dyy 35 -1.576935 1 Fe dzz Vector 50 Occ=0.000000D+00 E= 3.999176D-01 MO Center= 1.7D-01, -3.3D-14, -2.5D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.936024 1 Fe px 18 -13.139913 1 Fe px 133 -7.712971 2 O s 48 3.880526 1 Fe dxx 134 3.880866 2 O px 12 3.198769 1 Fe px 80 -3.154953 1 Fe fxxx 83 -2.816145 1 Fe fxyy 85 -2.816145 1 Fe fxzz 5 1.964000 1 Fe s Vector 51 Occ=0.000000D+00 E= 5.055582D-01 MO Center= -4.0D-01, -2.0D-14, -2.3D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.828836 1 Fe fxyz 40 -0.344494 1 Fe dyz 34 -0.249509 1 Fe dyz 147 0.219643 2 O dyz 52 0.178925 1 Fe dyz 74 -0.158511 1 Fe fxyz 116 0.115332 1 Fe gyyyz 118 0.115332 1 Fe gyzzz 109 0.101473 1 Fe gxxyz 64 0.082386 1 Fe fxyz Vector 52 Occ=0.000000D+00 E= 5.055596D-01 MO Center= -4.0D-01, -2.4D-14, -2.2D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.914414 1 Fe fxyy 85 -1.914414 1 Fe fxzz 39 -0.172282 1 Fe dyy 41 0.172282 1 Fe dzz 33 -0.124792 1 Fe dyy 35 0.124793 1 Fe dzz 146 0.109822 2 O dyy 148 -0.109822 2 O dzz 51 0.089484 1 Fe dyy 53 -0.089483 1 Fe dzz Vector 53 Occ=0.000000D+00 E= 5.200395D-01 MO Center= -4.5D-01, -2.8D-14, -2.3D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.410981 1 Fe fyzz 86 -0.803607 1 Fe fyyy 78 -0.079150 1 Fe fyzz 68 0.052499 1 Fe fyzz 113 -0.036515 1 Fe gxyzz 76 0.026434 1 Fe fyyy Vector 54 Occ=0.000000D+00 E= 5.200395D-01 MO Center= -4.5D-01, -2.7D-14, -1.8D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.410981 1 Fe fyyz 89 -0.803607 1 Fe fzzz 77 -0.079150 1 Fe fyyz 67 0.052499 1 Fe fyyz 112 -0.036515 1 Fe gxyyz 79 0.026434 1 Fe fzzz Vector 55 Occ=0.000000D+00 E= 5.688950D-01 MO Center= 4.5D-02, 5.6D-15, -1.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.215392 1 Fe dxz 82 1.865685 1 Fe fxxz 32 1.625869 1 Fe dxz 50 -0.915351 1 Fe dxz 107 -0.792734 1 Fe gxxxz 112 -0.745754 1 Fe gxyyz 114 -0.745757 1 Fe gxzzz 17 0.738284 1 Fe pz 20 -0.574488 1 Fe pz 87 -0.535138 1 Fe fyyz Vector 56 Occ=0.000000D+00 E= 5.688950D-01 MO Center= 4.5D-02, -1.3D-14, 1.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.215392 1 Fe dxy 81 1.865685 1 Fe fxxy 31 1.625869 1 Fe dxy 49 -0.915352 1 Fe dxy 106 -0.792734 1 Fe gxxxy 111 -0.745757 1 Fe gxyyy 113 -0.745754 1 Fe gxyzz 16 0.738284 1 Fe py 19 -0.574488 1 Fe py 86 -0.535019 1 Fe fyyy Vector 57 Occ=0.000000D+00 E= 6.061552D-01 MO Center= -4.1D-01, 5.3D-14, 4.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.068071 1 Fe dyy 41 -2.068070 1 Fe dzz 33 1.556154 1 Fe dyy 35 -1.556154 1 Fe dzz 51 -1.076141 1 Fe dyy 53 1.076141 1 Fe dzz 108 -0.711381 1 Fe gxxyy 110 0.711381 1 Fe gxxzz 115 -0.701026 1 Fe gyyyy 119 0.701026 1 Fe gzzzz Vector 58 Occ=0.000000D+00 E= 6.061713D-01 MO Center= -4.1D-01, 7.8D-14, 5.2D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.136086 1 Fe dyz 34 3.112212 1 Fe dyz 52 -2.152257 1 Fe dyz 109 -1.422701 1 Fe gxxyz 116 -1.401980 1 Fe gyyyz 118 -1.401980 1 Fe gyzzz 46 0.844592 1 Fe dyz 58 0.754073 1 Fe dyz 101 -0.373888 1 Fe gyyyz 103 -0.373888 1 Fe gyzzz Vector 59 Occ=0.000000D+00 E= 6.257123D-01 MO Center= -7.4D-01, 3.6D-14, 1.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.465791 1 Fe dxy 31 2.625642 1 Fe dxy 49 -2.298260 1 Fe dxy 81 -1.534658 1 Fe fxxy 111 -1.192015 1 Fe gxyyy 113 -1.192020 1 Fe gxyzz 106 -1.165715 1 Fe gxxxy 16 -1.092139 1 Fe py 19 0.763356 1 Fe py 43 0.712315 1 Fe dxy Vector 60 Occ=0.000000D+00 E= 6.257124D-01 MO Center= -7.4D-01, 9.0D-15, 1.7D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.465791 1 Fe dxz 32 2.625642 1 Fe dxz 50 -2.298260 1 Fe dxz 82 -1.534658 1 Fe fxxz 112 -1.192020 1 Fe gxyyz 114 -1.192016 1 Fe gxzzz 107 -1.165715 1 Fe gxxxz 17 -1.092139 1 Fe pz 20 0.763356 1 Fe pz 44 0.712315 1 Fe dxz Vector 61 Occ=0.000000D+00 E= 6.676899D-01 MO Center= -6.8D-01, 6.0D-14, 3.8D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 14.908138 1 Fe px 18 -11.256642 1 Fe px 133 -3.845971 2 O s 7 3.713222 1 Fe s 129 -3.652473 2 O s 36 -3.459594 1 Fe dxx 5 3.244889 1 Fe s 30 -2.576734 1 Fe dxx 48 2.206639 1 Fe dxx 4 2.092501 1 Fe s Vector 62 Occ=0.000000D+00 E= 8.121554D-01 MO Center= 1.7D+00, 5.8D-14, 1.4D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 12.168857 1 Fe px 133 -8.531212 2 O s 18 -7.485900 1 Fe px 48 3.382351 1 Fe dxx 130 2.497688 2 O px 129 2.267673 2 O s 83 -1.626432 1 Fe fxyy 85 -1.626432 1 Fe fxzz 12 1.574135 1 Fe px 24 1.483550 1 Fe px Vector 63 Occ=0.000000D+00 E= 8.449342D-01 MO Center= 1.1D+00, 6.8D-13, 1.5D-12, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 9.158986 1 Fe px 18 -8.224405 1 Fe px 129 7.373369 2 O s 133 -6.350834 2 O s 134 2.478694 2 O px 130 -2.395112 2 O px 125 -2.268990 2 O s 39 1.781657 1 Fe dyy 41 1.781657 1 Fe dzz 48 1.639308 1 Fe dxx Vector 64 Occ=0.000000D+00 E= 8.479149D-01 MO Center= 1.5D+00, 7.9D-15, -1.7D-12, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 2.011111 2 O pz 136 -1.455728 2 O pz 20 1.434547 1 Fe pz 17 -1.255942 1 Fe pz 82 -0.968412 1 Fe fxxz 128 -0.781348 2 O pz 38 -0.665052 1 Fe dxz 56 0.613906 1 Fe dxz 32 -0.574799 1 Fe dxz 26 0.532605 1 Fe pz Vector 65 Occ=0.000000D+00 E= 8.479149D-01 MO Center= 1.5D+00, -6.9D-13, 6.1D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.011111 2 O py 135 -1.455728 2 O py 19 1.434547 1 Fe py 16 -1.255942 1 Fe py 81 -0.968412 1 Fe fxxy 127 -0.781348 2 O py 37 -0.665052 1 Fe dxy 55 0.613906 1 Fe dxy 31 -0.574799 1 Fe dxy 25 0.532605 1 Fe py Vector 66 Occ=0.000000D+00 E= 8.714041D-01 MO Center= -3.7D-01, -1.2D-13, 2.4D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 19.784076 1 Fe s 5 9.777893 1 Fe s 48 -8.924875 1 Fe dxx 36 -8.299086 1 Fe dxx 39 -8.159542 1 Fe dyy 41 -8.159542 1 Fe dzz 51 -7.739101 1 Fe dyy 53 -7.739101 1 Fe dzz 30 -7.018303 1 Fe dxx 33 -6.920765 1 Fe dyy Vector 67 Occ=0.000000D+00 E= 9.662925D-01 MO Center= 3.2D-02, -1.6D-14, 2.4D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.016553 1 Fe s 7 4.880559 1 Fe s 15 4.704654 1 Fe px 129 -4.171872 2 O s 39 -4.010192 1 Fe dyy 41 -4.010192 1 Fe dzz 33 -3.198290 1 Fe dyy 35 -3.198290 1 Fe dzz 6 -2.987468 1 Fe s 83 -2.966886 1 Fe fxyy Vector 68 Occ=0.000000D+00 E= 1.187440D+00 MO Center= -4.6D-01, 1.7D-13, -9.4D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 32.703061 1 Fe py 16 -23.429765 1 Fe py 86 -5.264807 1 Fe fyyy 88 -5.264808 1 Fe fyzz 81 -5.067831 1 Fe fxxy 13 2.348828 1 Fe py 22 -1.460751 1 Fe py 25 -1.264283 1 Fe py 71 -1.155703 1 Fe fxxy 76 -1.127082 1 Fe fyyy Vector 69 Occ=0.000000D+00 E= 1.187440D+00 MO Center= -4.6D-01, -1.0D-14, -1.8D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 32.703062 1 Fe pz 17 -23.429766 1 Fe pz 87 -5.264808 1 Fe fyyz 89 -5.264807 1 Fe fzzz 82 -5.067831 1 Fe fxxz 14 2.348828 1 Fe pz 23 -1.460751 1 Fe pz 26 -1.264283 1 Fe pz 72 -1.155703 1 Fe fxxz 77 -1.127077 1 Fe fyyz Vector 70 Occ=0.000000D+00 E= 1.211811D+00 MO Center= 1.3D+00, -7.0D-15, -5.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 1.718325 2 O dyz 84 -1.018471 1 Fe fxyz 109 0.353301 1 Fe gxxyz 52 -0.181317 1 Fe dyz 74 -0.172364 1 Fe fxyz 116 -0.082100 1 Fe gyyyz 118 -0.082100 1 Fe gyzzz 94 -0.064391 1 Fe gxxyz 58 0.041664 1 Fe dyz 40 -0.038742 1 Fe dyz Vector 71 Occ=0.000000D+00 E= 1.211811D+00 MO Center= 1.3D+00, -6.2D-15, -6.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.859162 2 O dyy 148 -0.859163 2 O dzz 83 -0.509236 1 Fe fxyy 85 0.509237 1 Fe fxzz 108 0.176648 1 Fe gxxyy 110 -0.176648 1 Fe gxxzz 51 -0.090660 1 Fe dyy 53 0.090659 1 Fe dzz 73 -0.086183 1 Fe fxyy 75 0.086183 1 Fe fxzz Vector 72 Occ=0.000000D+00 E= 1.282428D+00 MO Center= -3.1D-01, -8.3D-14, -4.9D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 28.783580 1 Fe px 15 -16.527284 1 Fe px 80 -7.141657 1 Fe fxxx 83 -5.795579 1 Fe fxyy 85 -5.795579 1 Fe fxzz 133 -5.061600 2 O s 12 3.163183 1 Fe px 129 2.739412 2 O s 48 2.459310 1 Fe dxx 134 2.286384 2 O px Vector 73 Occ=0.000000D+00 E= 1.523429D+00 MO Center= 9.8D-01, 4.9D-16, -1.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.457730 1 Fe pz 17 -3.513194 1 Fe pz 82 -2.308589 1 Fe fxxz 145 -1.880441 2 O dxz 38 -1.221693 1 Fe dxz 32 -0.886315 1 Fe dxz 107 0.777071 1 Fe gxxxz 132 0.639727 2 O pz 87 -0.342373 1 Fe fyyz 89 -0.342373 1 Fe fzzz Vector 74 Occ=0.000000D+00 E= 1.523429D+00 MO Center= 9.8D-01, -6.1D-16, 1.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.457729 1 Fe py 16 -3.513193 1 Fe py 81 -2.308589 1 Fe fxxy 144 -1.880441 2 O dxy 37 -1.221693 1 Fe dxy 31 -0.886315 1 Fe dxy 106 0.777071 1 Fe gxxxy 131 0.639727 2 O py 86 -0.342373 1 Fe fyyy 88 -0.342373 1 Fe fyzz Vector 75 Occ=0.000000D+00 E= 1.918164D+00 MO Center= 6.3D-01, -7.2D-15, -1.8D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 5.589848 2 O s 18 -5.045046 1 Fe px 130 -3.456806 2 O px 30 -3.263106 1 Fe dxx 36 -2.994794 1 Fe dxx 39 2.889460 1 Fe dyy 41 2.889460 1 Fe dzz 5 -2.722621 1 Fe s 33 2.451110 1 Fe dyy 35 2.451110 1 Fe dzz Vector 76 Occ=0.000000D+00 E= 2.024679D+00 MO Center= -5.0D-01, -4.2D-14, 8.8D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 14.474383 1 Fe s 7 12.769490 1 Fe s 36 -12.272184 1 Fe dxx 39 -11.456053 1 Fe dyy 41 -11.456052 1 Fe dzz 30 -11.267163 1 Fe dxx 33 -10.379005 1 Fe dyy 35 -10.379004 1 Fe dzz 4 6.734314 1 Fe s 6 -6.601880 1 Fe s Vector 77 Occ=0.000000D+00 E= 2.115509D+00 MO Center= -5.2D-01, -5.9D-14, -4.6D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.542448 1 Fe dyy 35 -2.542451 1 Fe dzz 39 1.905573 1 Fe dyy 41 -1.905577 1 Fe dzz 115 -1.812692 1 Fe gyyyy 119 1.812692 1 Fe gzzzz 108 -1.768915 1 Fe gxxyy 110 1.768915 1 Fe gxxzz 51 -0.583899 1 Fe dyy 53 0.583897 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.115531D+00 MO Center= -5.2D-01, -5.6D-14, -4.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.084915 1 Fe dyz 40 3.811212 1 Fe dyz 116 -3.625384 1 Fe gyyyz 118 -3.625384 1 Fe gyzzz 109 -3.537823 1 Fe gxxyz 52 -1.167826 1 Fe dyz 46 0.856815 1 Fe dyz 94 -0.660686 1 Fe gxxyz 101 -0.649542 1 Fe gyyyz 103 -0.649542 1 Fe gyzzz Vector 79 Occ=0.000000D+00 E= 2.162202D+00 MO Center= -5.2D-01, -3.2D-14, -2.8D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.316102 1 Fe dxy 37 4.071634 1 Fe dxy 106 -3.906684 1 Fe gxxxy 111 -3.581067 1 Fe gxyyy 113 -3.581068 1 Fe gxyzz 19 -1.416460 1 Fe py 49 -1.281779 1 Fe dxy 16 1.030536 1 Fe py 43 0.918946 1 Fe dxy 96 -0.687390 1 Fe gxyyy Vector 80 Occ=0.000000D+00 E= 2.162202D+00 MO Center= -5.2D-01, -3.1D-14, -9.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 5.316102 1 Fe dxz 38 4.071634 1 Fe dxz 107 -3.906684 1 Fe gxxxz 112 -3.581069 1 Fe gxyyz 114 -3.581067 1 Fe gxzzz 20 -1.416459 1 Fe pz 50 -1.281779 1 Fe dxz 17 1.030536 1 Fe pz 44 0.918946 1 Fe dxz 97 -0.687389 1 Fe gxyyz Vector 81 Occ=0.000000D+00 E= 2.209262D+00 MO Center= -4.6D-01, 5.3D-14, 3.9D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.757680 1 Fe fyzz 88 -1.475959 1 Fe fyzz 76 -0.919297 1 Fe fyyy 86 0.491925 1 Fe fyyy 68 0.154620 1 Fe fyzz 113 -0.147162 1 Fe gxyzz 66 -0.051544 1 Fe fyyy 111 0.048912 1 Fe gxyyy Vector 82 Occ=0.000000D+00 E= 2.209262D+00 MO Center= -4.6D-01, 5.0D-14, 5.1D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.757681 1 Fe fyyz 87 -1.475959 1 Fe fyyz 79 -0.919297 1 Fe fzzz 89 0.491925 1 Fe fzzz 67 0.154620 1 Fe fyyz 112 -0.147162 1 Fe gxyyz 69 -0.051544 1 Fe fzzz 114 0.048912 1 Fe gxzzz Vector 83 Occ=0.000000D+00 E= 2.234056D+00 MO Center= -5.0D-01, -5.5D-14, -3.2D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.342986 1 Fe px 33 2.720611 1 Fe dyy 35 2.720612 1 Fe dzz 39 2.571495 1 Fe dyy 41 2.571495 1 Fe dzz 48 2.534867 1 Fe dxx 133 -2.541940 2 O s 105 2.085325 1 Fe gxxxx 117 -1.941285 1 Fe gyyzz 18 -1.829283 1 Fe px Vector 84 Occ=0.000000D+00 E= 2.252133D+00 MO Center= -3.7D-01, 2.4D-14, 2.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.468690 1 Fe fxyz 84 -2.457545 1 Fe fxyz 34 -0.698366 1 Fe dyz 40 -0.526690 1 Fe dyz 116 0.513537 1 Fe gyyyz 118 0.513537 1 Fe gyzzz 109 0.447061 1 Fe gxxyz 64 0.248184 1 Fe fxyz 147 0.200708 2 O dyz 52 0.136658 1 Fe dyz Vector 85 Occ=0.000000D+00 E= 2.252135D+00 MO Center= -3.7D-01, 3.3D-14, 1.6D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.234343 1 Fe fxyy 75 -2.234344 1 Fe fxzz 83 -1.228774 1 Fe fxyy 85 1.228775 1 Fe fxzz 33 -0.349193 1 Fe dyy 35 0.349190 1 Fe dzz 39 -0.263353 1 Fe dyy 41 0.263350 1 Fe dzz 115 0.256773 1 Fe gyyyy 119 -0.256772 1 Fe gzzzz Vector 86 Occ=0.000000D+00 E= 2.302856D+00 MO Center= -3.5D-01, 4.5D-14, -8.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.814257 1 Fe fxxy 19 2.348392 1 Fe py 16 -2.121763 1 Fe py 81 -2.061032 1 Fe fxxy 76 -0.797394 1 Fe fyyy 78 -0.797441 1 Fe fyzz 106 0.730586 1 Fe gxxxy 31 -0.705668 1 Fe dxy 37 -0.552278 1 Fe dxy 111 0.332474 1 Fe gxyyy Vector 87 Occ=0.000000D+00 E= 2.302856D+00 MO Center= -3.5D-01, -2.2D-15, 3.3D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.814257 1 Fe fxxz 20 2.348392 1 Fe pz 17 -2.121764 1 Fe pz 82 -2.061032 1 Fe fxxz 77 -0.797440 1 Fe fyyz 79 -0.797394 1 Fe fzzz 107 0.730586 1 Fe gxxxz 32 -0.705668 1 Fe dxz 38 -0.552278 1 Fe dxz 112 0.332460 1 Fe gxyyz Vector 88 Occ=0.000000D+00 E= 2.489876D+00 MO Center= 3.8D-01, 1.0D-15, 3.4D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 7.288425 1 Fe px 129 5.536619 2 O s 18 -5.415446 1 Fe px 133 -3.976712 2 O s 7 2.702417 1 Fe s 36 -2.653566 1 Fe dxx 30 -2.388982 1 Fe dxx 5 1.918643 1 Fe s 146 -1.712977 2 O dyy 148 -1.712977 2 O dzz Vector 89 Occ=0.000000D+00 E= 2.815479D+00 MO Center= 1.0D+00, -3.4D-15, 2.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 8.416841 2 O s 18 -6.124789 1 Fe px 15 4.824901 1 Fe px 133 -3.058982 2 O s 146 -2.245413 2 O dyy 148 -2.245413 2 O dzz 143 -2.103972 2 O dxx 7 1.467401 1 Fe s 30 -1.230152 1 Fe dxx 125 -1.163156 2 O s Vector 90 Occ=0.000000D+00 E= 2.869986D+00 MO Center= -4.5D-01, 1.1D-14, 7.3D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.656965 1 Fe gyyzz 115 -0.777124 1 Fe gyyyy 119 -0.777124 1 Fe gzzzz 102 -0.446456 1 Fe gyyzz 100 0.074278 1 Fe gyyyy 104 0.074278 1 Fe gzzzz 4 -0.045044 1 Fe s Vector 91 Occ=0.000000D+00 E= 2.869988D+00 MO Center= -4.5D-01, 1.1D-14, 7.3D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.105606 1 Fe gyyyz 118 -3.105606 1 Fe gyzzz 101 -0.297505 1 Fe gyyyz 103 0.297505 1 Fe gyzzz Vector 92 Occ=0.000000D+00 E= 2.891132D+00 MO Center= -4.4D-01, 7.8D-15, 6.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.589135 1 Fe gxyzz 111 -2.196381 1 Fe gxyyy 98 -0.637375 1 Fe gxyzz 96 0.212457 1 Fe gxyyy 78 0.060799 1 Fe fyzz Vector 93 Occ=0.000000D+00 E= 2.891132D+00 MO Center= -4.4D-01, 8.1D-15, 6.1D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.589135 1 Fe gxyyz 114 -2.196381 1 Fe gxzzz 97 -0.637375 1 Fe gxyyz 99 0.212457 1 Fe gxzzz 77 0.060799 1 Fe fyyz Vector 94 Occ=0.000000D+00 E= 2.915485D+00 MO Center= -4.2D-01, 4.9D-15, 4.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.081882 1 Fe gxxyz 116 -1.131823 1 Fe gyyyz 118 -1.131824 1 Fe gyzzz 94 -0.668106 1 Fe gxxyz 147 -0.165219 2 O dyz 101 0.121944 1 Fe gyyyz 103 0.121944 1 Fe gyzzz 84 0.079570 1 Fe fxyz 34 -0.049978 1 Fe dyz 141 -0.041061 2 O dyz Vector 95 Occ=0.000000D+00 E= 2.915487D+00 MO Center= -4.2D-01, 5.3D-15, 3.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.540940 1 Fe gxxyy 110 -3.540940 1 Fe gxxzz 115 -0.565914 1 Fe gyyyy 119 0.565914 1 Fe gzzzz 93 -0.334056 1 Fe gxxyy 95 0.334056 1 Fe gxxzz 146 -0.082610 2 O dyy 148 0.082610 2 O dzz 100 0.060970 1 Fe gyyyy 104 -0.060970 1 Fe gzzzz Vector 96 Occ=0.000000D+00 E= 3.025132D+00 MO Center= -4.5D-01, 2.8D-13, -1.5D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.998333 1 Fe py 16 -60.092668 1 Fe py 86 -6.023606 1 Fe fyyy 88 -6.023577 1 Fe fyzz 81 -5.942704 1 Fe fxxy 13 3.944577 1 Fe py 22 -3.497184 1 Fe py 71 -3.461401 1 Fe fxxy 76 -3.378733 1 Fe fyyy 78 -3.378765 1 Fe fyzz Vector 97 Occ=0.000000D+00 E= 3.025132D+00 MO Center= -4.5D-01, 1.5D-15, -6.1D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.998333 1 Fe pz 17 -60.092668 1 Fe pz 87 -6.023577 1 Fe fyyz 89 -6.023606 1 Fe fzzz 82 -5.942704 1 Fe fxxz 14 3.944577 1 Fe pz 23 -3.497184 1 Fe pz 72 -3.461401 1 Fe fxxz 77 -3.378765 1 Fe fyyz 79 -3.378733 1 Fe fzzz Vector 98 Occ=0.000000D+00 E= 3.122979D+00 MO Center= -3.0D-01, -2.1D-15, 8.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 -2.961289 1 Fe gxyyy 113 -2.961291 1 Fe gxyzz 106 2.889085 1 Fe gxxxy 19 -1.894589 1 Fe py 16 1.594742 1 Fe py 81 1.117236 1 Fe fxxy 37 0.837937 1 Fe dxy 31 0.824590 1 Fe dxy 144 0.710206 2 O dxy 131 -0.479895 2 O py Vector 99 Occ=0.000000D+00 E= 3.122979D+00 MO Center= -3.0D-01, 9.7D-16, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -2.961290 1 Fe gxyyz 114 -2.961290 1 Fe gxzzz 107 2.889085 1 Fe gxxxz 20 -1.894590 1 Fe pz 17 1.594743 1 Fe pz 82 1.117236 1 Fe fxxz 38 0.837937 1 Fe dxz 32 0.824590 1 Fe dxz 145 0.710206 2 O dxz 132 -0.479895 2 O pz Vector 100 Occ=0.000000D+00 E= 3.133501D+00 MO Center= -4.9D-01, -2.1D-13, -7.2D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 73.123072 1 Fe px 15 -58.529079 1 Fe px 80 -7.214587 1 Fe fxxx 83 -6.824877 1 Fe fxyy 85 -6.824877 1 Fe fxzz 12 4.641463 1 Fe px 21 -3.757021 1 Fe px 73 -3.665389 1 Fe fxyy 75 -3.665389 1 Fe fxzz 70 -3.441221 1 Fe fxxx Vector 101 Occ=0.000000D+00 E= 3.370352D+00 MO Center= 3.3D-01, 1.5D-15, 2.4D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 12.772245 1 Fe px 15 -9.385661 1 Fe px 108 -3.873851 1 Fe gxxyy 110 -3.873852 1 Fe gxxzz 30 2.646195 1 Fe dxx 36 2.632383 1 Fe dxx 130 2.358028 2 O px 133 -2.012711 2 O s 83 -1.607544 1 Fe fxyy 85 -1.607544 1 Fe fxzz Vector 102 Occ=0.000000D+00 E= 4.592214D+00 MO Center= 1.5D+00, -3.0D-17, -2.6D-15, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.585453 2 O pz 124 -1.272103 2 O pz 132 -1.057173 2 O pz 136 0.555544 2 O pz 17 0.334998 1 Fe pz 56 -0.251053 1 Fe dxz 20 -0.241222 1 Fe pz 26 -0.215928 1 Fe pz 112 0.123285 1 Fe gxyyz 114 0.123284 1 Fe gxzzz Vector 103 Occ=0.000000D+00 E= 4.592215D+00 MO Center= 1.5D+00, -6.8D-16, -1.4D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.585453 2 O py 123 -1.272103 2 O py 131 -1.057173 2 O py 135 0.555544 2 O py 16 0.334998 1 Fe py 55 -0.251053 1 Fe dxy 19 -0.241222 1 Fe py 25 -0.215928 1 Fe py 111 0.123284 1 Fe gxyyy 113 0.123285 1 Fe gxyzz Vector 104 Occ=0.000000D+00 E= 4.780994D+00 MO Center= -4.2D-01, 1.6D-14, 2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.165409 1 Fe s 36 8.356536 1 Fe dxx 39 7.970748 1 Fe dyy 41 7.970747 1 Fe dzz 30 7.618973 1 Fe dxx 33 7.219314 1 Fe dyy 35 7.219314 1 Fe dzz 48 5.214332 1 Fe dxx 51 5.094997 1 Fe dyy 53 5.094997 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 5.009286D+00 MO Center= 9.8D-01, -2.9D-15, 2.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 11.802246 1 Fe px 15 -9.852866 1 Fe px 6 -2.174616 1 Fe s 117 1.701299 1 Fe gyyzz 126 1.580360 2 O px 39 -1.564467 1 Fe dyy 41 -1.564467 1 Fe dzz 33 -1.400041 1 Fe dyy 35 -1.400040 1 Fe dzz 83 -1.282420 1 Fe fxyy Vector 106 Occ=0.000000D+00 E= 6.247639D+00 MO Center= -4.2D-01, -7.5D-15, -4.6D-15, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.714550 1 Fe gxxyy 110 -1.714551 1 Fe gxxzz 115 1.712871 1 Fe gyyyy 119 -1.712871 1 Fe gzzzz 33 -1.384732 1 Fe dyy 35 1.384732 1 Fe dzz 39 -1.035499 1 Fe dyy 41 1.035499 1 Fe dzz 45 1.019359 1 Fe dyy 47 -1.019358 1 Fe dzz Vector 107 Occ=0.000000D+00 E= 6.247642D+00 MO Center= -4.2D-01, -6.5D-15, -2.2D-15, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.429099 1 Fe gxxyz 116 3.425735 1 Fe gyyyz 118 3.425735 1 Fe gyzzz 34 -2.769451 1 Fe dyz 40 -2.071022 1 Fe dyz 46 2.038684 1 Fe dyz 52 0.548949 1 Fe dyz 101 -0.256683 1 Fe gyyyz 103 -0.256683 1 Fe gyzzz 141 0.232042 2 O dyz Vector 108 Occ=0.000000D+00 E= 6.282055D+00 MO Center= 1.4D+00, 3.0D-17, -6.3D-16, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.938303 2 O dyz 147 -0.944162 2 O dyz 116 -0.478400 1 Fe gyyyz 118 -0.478400 1 Fe gyzzz 34 0.365993 1 Fe dyz 84 0.299749 1 Fe fxyz 40 0.286158 1 Fe dyz 46 -0.235313 1 Fe dyz 109 -0.190221 1 Fe gxxyz 94 0.157912 1 Fe gxxyz Vector 109 Occ=0.000000D+00 E= 6.282055D+00 MO Center= 1.4D+00, 2.4D-17, -6.9D-16, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.969152 2 O dyy 142 -0.969152 2 O dzz 146 -0.472081 2 O dyy 148 0.472081 2 O dzz 115 -0.239194 1 Fe gyyyy 119 0.239194 1 Fe gzzzz 33 0.182991 1 Fe dyy 35 -0.182992 1 Fe dzz 83 0.149875 1 Fe fxyy 85 -0.149875 1 Fe fxzz Vector 110 Occ=0.000000D+00 E= 6.294876D+00 MO Center= -4.5D-01, -1.2D-15, -1.7D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.560672 1 Fe gxyyy 113 3.560673 1 Fe gxyzz 106 3.445235 1 Fe gxxxy 31 -2.902719 1 Fe dxy 37 -2.208920 1 Fe dxy 43 2.021489 1 Fe dxy 19 0.609130 1 Fe py 49 0.590749 1 Fe dxy 16 -0.311230 1 Fe py 91 -0.246399 1 Fe gxxxy Vector 111 Occ=0.000000D+00 E= 6.294876D+00 MO Center= -4.5D-01, 2.0D-16, -1.6D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.560673 1 Fe gxyyz 114 3.560672 1 Fe gxzzz 107 3.445235 1 Fe gxxxz 32 -2.902719 1 Fe dxz 38 -2.208920 1 Fe dxz 44 2.021489 1 Fe dxz 20 0.609130 1 Fe pz 50 0.590749 1 Fe dxz 17 -0.311230 1 Fe pz 92 -0.246399 1 Fe gxxxz Vector 112 Occ=0.000000D+00 E= 6.394374D+00 MO Center= -2.7D-01, -3.3D-15, -4.9D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.928123 1 Fe px 18 -3.237545 1 Fe px 105 -2.105502 1 Fe gxxxx 117 1.994042 1 Fe gyyzz 30 1.587688 1 Fe dxx 21 1.431230 1 Fe px 36 1.265569 1 Fe dxx 129 -1.261214 2 O s 33 -1.253188 1 Fe dyy 35 -1.253189 1 Fe dzz Vector 113 Occ=0.000000D+00 E= 6.530672D+00 MO Center= 1.4D+00, -3.1D-16, 2.4D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 1.975954 2 O dxz 145 -1.237416 2 O dxz 14 -0.902561 1 Fe pz 72 0.824255 1 Fe fxxz 77 0.735172 1 Fe fyyz 79 0.735172 1 Fe fzzz 23 -0.679766 1 Fe pz 17 -0.608106 1 Fe pz 20 -0.528418 1 Fe pz 38 -0.524715 1 Fe dxz Vector 114 Occ=0.000000D+00 E= 6.530672D+00 MO Center= 1.4D+00, 3.5D-16, 9.3D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.975954 2 O dxy 144 -1.237416 2 O dxy 13 -0.902562 1 Fe py 71 0.824255 1 Fe fxxy 76 0.735172 1 Fe fyyy 78 0.735172 1 Fe fyzz 22 -0.679766 1 Fe py 16 -0.608106 1 Fe py 19 -0.528419 1 Fe py 37 -0.524715 1 Fe dxy Vector 115 Occ=0.000000D+00 E= 6.847666D+00 MO Center= 4.3D-01, 1.9D-13, 1.9D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.328509 1 Fe px 12 7.245920 1 Fe px 73 -5.706520 1 Fe fxyy 75 -5.706520 1 Fe fxzz 70 -5.642270 1 Fe fxxx 21 4.241010 1 Fe px 83 -4.245532 1 Fe fxyy 85 -4.245532 1 Fe fxzz 15 -3.198284 1 Fe px 80 -3.148973 1 Fe fxxx Vector 116 Occ=0.000000D+00 E= 6.850543D+00 MO Center= -4.3D-01, -2.0D-13, 2.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.998376 1 Fe py 13 9.638502 1 Fe py 71 -8.048983 1 Fe fxxy 76 -8.060871 1 Fe fyyy 78 -8.060873 1 Fe fyzz 22 6.846827 1 Fe py 81 -4.954936 1 Fe fxxy 86 -4.894161 1 Fe fyyy 88 -4.894154 1 Fe fyzz 16 0.797389 1 Fe py Vector 117 Occ=0.000000D+00 E= 6.850543D+00 MO Center= -4.3D-01, 6.9D-15, -1.7D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.998375 1 Fe pz 14 9.638502 1 Fe pz 72 -8.048983 1 Fe fxxz 77 -8.060873 1 Fe fyyz 79 -8.060871 1 Fe fzzz 23 6.846828 1 Fe pz 82 -4.954936 1 Fe fxxz 87 -4.894154 1 Fe fyyz 89 -4.894161 1 Fe fzzz 17 0.797389 1 Fe pz Vector 118 Occ=0.000000D+00 E= 7.140566D+00 MO Center= 4.0D-01, 8.8D-16, -1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 9.048200 1 Fe px 12 7.447495 1 Fe px 70 -6.229081 1 Fe fxxx 73 -6.183854 1 Fe fxyy 75 -6.183854 1 Fe fxzz 21 4.995794 1 Fe px 80 -4.974408 1 Fe fxxx 83 -4.104391 1 Fe fxyy 85 -4.104391 1 Fe fxzz 129 2.303938 2 O s Vector 119 Occ=0.000000D+00 E= 8.334206D+00 MO Center= -4.5D-01, -1.6D-15, -9.8D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.563275 1 Fe fyyz 77 -1.331293 1 Fe fyyz 69 -0.854411 1 Fe fzzz 87 0.524653 1 Fe fyyz 79 0.443733 1 Fe fzzz 89 -0.174898 1 Fe fzzz 97 -0.048752 1 Fe gxyyz Vector 120 Occ=0.000000D+00 E= 8.334206D+00 MO Center= -4.5D-01, -1.4D-15, -9.2D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.563274 1 Fe fyzz 78 -1.331293 1 Fe fyzz 66 -0.854411 1 Fe fyyy 88 0.524653 1 Fe fyzz 76 0.443733 1 Fe fyyy 86 -0.174898 1 Fe fyyy 98 -0.048752 1 Fe gxyzz Vector 121 Occ=0.000000D+00 E= 8.379237D+00 MO Center= -4.5D-01, -1.3D-15, -7.5D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093241 1 Fe fxyy 65 -2.093240 1 Fe fxzz 73 -1.090683 1 Fe fxyy 75 1.090683 1 Fe fxzz 83 0.439723 1 Fe fxyy 85 -0.439723 1 Fe fxzz 146 -0.029476 2 O dyy 148 0.029476 2 O dzz Vector 122 Occ=0.000000D+00 E= 8.379240D+00 MO Center= -4.5D-01, -1.3D-15, -1.0D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.186481 1 Fe fxyz 74 -2.181365 1 Fe fxyz 84 0.879445 1 Fe fxyz 147 -0.058951 2 O dyz 141 0.039610 2 O dyz Vector 123 Occ=0.000000D+00 E= 8.410898D+00 MO Center= -4.4D-01, -5.7D-16, -5.2D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.644765 1 Fe fxxy 71 -1.462183 1 Fe fxxy 66 -0.668592 1 Fe fyyy 68 -0.668535 1 Fe fyzz 81 0.645242 1 Fe fxxy 76 0.318799 1 Fe fyyy 78 0.318769 1 Fe fyzz 86 -0.195192 1 Fe fyyy 88 -0.195181 1 Fe fyzz 91 0.105937 1 Fe gxxxy Vector 124 Occ=0.000000D+00 E= 8.410898D+00 MO Center= -4.4D-01, -9.3D-16, -4.3D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.644765 1 Fe fxxz 72 -1.462183 1 Fe fxxz 67 -0.668534 1 Fe fyyz 69 -0.668592 1 Fe fzzz 82 0.645242 1 Fe fxxz 77 0.318769 1 Fe fyyz 79 0.318799 1 Fe fzzz 87 -0.195181 1 Fe fyyz 89 -0.195192 1 Fe fzzz 92 0.105937 1 Fe gxxxz Vector 125 Occ=0.000000D+00 E= 8.534993D+00 MO Center= -4.0D-01, -1.5D-15, -9.2D-16, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.594358 1 Fe px 18 -4.123056 1 Fe px 63 -1.624353 1 Fe fxyy 65 -1.624354 1 Fe fxzz 60 1.068981 1 Fe fxxx 73 0.946192 1 Fe fxyy 75 0.946193 1 Fe fxzz 133 -0.737307 2 O s 70 -0.665838 1 Fe fxxx 83 -0.502111 1 Fe fxyy Vector 126 Occ=0.000000D+00 E= 9.075511D+00 MO Center= -4.5D-01, 2.6D-15, 1.6D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.222332 1 Fe gyyzz 117 -2.399144 1 Fe gyyzz 100 -0.869903 1 Fe gyyyy 104 -0.869903 1 Fe gzzzz 115 0.400915 1 Fe gyyyy 119 0.400915 1 Fe gzzzz 4 0.039516 1 Fe s Vector 127 Occ=0.000000D+00 E= 9.075516D+00 MO Center= -4.5D-01, 2.3D-15, 1.4D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.481069 1 Fe gyyyz 103 -3.481070 1 Fe gyzzz 116 -1.600488 1 Fe gyyyz 118 1.600488 1 Fe gyzzz Vector 128 Occ=0.000000D+00 E= 9.109404D+00 MO Center= -4.5D-01, 1.8D-15, 1.3D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.383578 1 Fe gxyyz 112 -3.389385 1 Fe gxyyz 99 -2.461429 1 Fe gxzzz 114 1.129924 1 Fe gxzzz Vector 129 Occ=0.000000D+00 E= 9.109404D+00 MO Center= -4.5D-01, 1.9D-15, 1.4D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.383577 1 Fe gxyzz 113 -3.389384 1 Fe gxyzz 96 -2.461430 1 Fe gxyyy 111 1.129925 1 Fe gxyyy Vector 130 Occ=0.000000D+00 E= 9.130959D+00 MO Center= -4.5D-01, 9.5D-16, 7.2D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.891344 1 Fe gxxyz 109 -3.665099 1 Fe gxxyz 101 -1.321499 1 Fe gyyyz 103 -1.321499 1 Fe gyzzz 116 0.587316 1 Fe gyyyz 118 0.587316 1 Fe gyzzz 147 0.080235 2 O dyz 141 -0.062224 2 O dyz 84 -0.038078 1 Fe fxyz Vector 131 Occ=0.000000D+00 E= 9.130984D+00 MO Center= -4.5D-01, 9.5D-16, 7.4D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.945679 1 Fe gxxyy 95 -3.945678 1 Fe gxxzz 108 -1.832543 1 Fe gxxyy 110 1.832542 1 Fe gxxzz 100 -0.660742 1 Fe gyyyy 104 0.660742 1 Fe gzzzz 115 0.293664 1 Fe gyyyy 119 -0.293664 1 Fe gzzzz 146 0.040118 2 O dyy 148 -0.040118 2 O dzz Vector 132 Occ=0.000000D+00 E= 9.237577D+00 MO Center= -4.4D-01, 1.9D-15, 2.7D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.725068 1 Fe gxxxy 96 -2.838432 1 Fe gxyyy 98 -2.839046 1 Fe gxyzz 106 -1.763801 1 Fe gxxxy 111 1.523426 1 Fe gxyyy 113 1.523706 1 Fe gxyzz 19 0.454694 1 Fe py 16 -0.390228 1 Fe py 81 -0.384294 1 Fe fxxy 144 -0.327224 2 O dxy Vector 133 Occ=0.000000D+00 E= 9.237577D+00 MO Center= -4.4D-01, 2.0D-16, 1.2D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.725068 1 Fe gxxxz 97 -2.839044 1 Fe gxyyz 99 -2.838433 1 Fe gxzzz 107 -1.763801 1 Fe gxxxz 112 1.523705 1 Fe gxyyz 114 1.523426 1 Fe gxzzz 20 0.454694 1 Fe pz 17 -0.390228 1 Fe pz 82 -0.384294 1 Fe fxxz 145 -0.327224 2 O dxz Vector 134 Occ=0.000000D+00 E= 9.485173D+00 MO Center= -4.1D-01, 7.2D-16, 3.9D-16, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.561188 1 Fe gxxyy 95 3.561189 1 Fe gxxzz 18 2.849109 1 Fe px 108 -2.660314 1 Fe gxxyy 110 -2.660315 1 Fe gxxzz 15 -1.636229 1 Fe px 36 1.396201 1 Fe dxx 30 1.337675 1 Fe dxx 90 -1.315542 1 Fe gxxxx 129 -1.077931 2 O s Vector 135 Occ=0.000000D+00 E= 1.081272D+01 MO Center= -4.5D-01, 8.8D-15, 2.6D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.213357 1 Fe s 3 8.218302 1 Fe s 48 7.063141 1 Fe dxx 51 6.999066 1 Fe dyy 53 6.999066 1 Fe dzz 93 -6.287879 1 Fe gxxyy 95 -6.287879 1 Fe gxxzz 102 -6.298455 1 Fe gyyzz 117 -5.610937 1 Fe gyyzz 108 -5.557282 1 Fe gxxyy Vector 136 Occ=0.000000D+00 E= 1.717220D+01 MO Center= 1.5D+00, -8.3D-18, -4.0D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.850252 2 O s 129 5.609885 2 O s 137 -3.282524 2 O dxx 140 -3.292917 2 O dyy 142 -3.292917 2 O dzz 143 -2.595672 2 O dxx 146 -2.585402 2 O dyy 148 -2.585402 2 O dzz 133 -2.303351 2 O s 121 -1.975393 2 O s Vector 137 Occ=0.000000D+00 E= 1.789046D+01 MO Center= -4.5D-01, -2.3D-14, -6.9D-16, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.278906 1 Fe py 13 9.286403 1 Fe py 71 -4.424163 1 Fe fxxy 76 -4.424826 1 Fe fyyy 78 -4.424827 1 Fe fyzz 16 -4.166728 1 Fe py 61 -3.276213 1 Fe fxxy 66 -3.272917 1 Fe fyyy 68 -3.272916 1 Fe fyzz 22 2.546331 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.789046D+01 MO Center= -4.5D-01, 6.1D-15, 1.8D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.278906 1 Fe pz 14 9.286403 1 Fe pz 72 -4.424163 1 Fe fxxz 77 -4.424827 1 Fe fyyz 79 -4.424826 1 Fe fzzz 17 -4.166728 1 Fe pz 62 -3.276213 1 Fe fxxz 67 -3.272916 1 Fe fyyz 69 -3.272917 1 Fe fzzz 23 2.546331 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.799404D+01 MO Center= -4.7D-01, -1.7D-15, -9.9D-15, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.806466 1 Fe px 12 9.514854 1 Fe px 70 -4.549331 1 Fe fxxx 73 -4.533638 1 Fe fxyy 75 -4.533638 1 Fe fxzz 15 -3.817604 1 Fe px 60 -3.239840 1 Fe fxxx 63 -3.241721 1 Fe fxyy 65 -3.241721 1 Fe fxzz 83 -2.780142 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.844095D+01 MO Center= -4.5D-01, -6.5D-15, 1.2D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.005086 1 Fe dyz 46 -14.868407 1 Fe dyz 94 -12.016304 1 Fe gxxyz 101 -12.008399 1 Fe gyyyz 103 -12.008399 1 Fe gyzzz 109 -9.586615 1 Fe gxxyz 116 -9.595504 1 Fe gyyyz 118 -9.595504 1 Fe gyzzz 40 -2.277933 1 Fe dyz 52 -0.665582 1 Fe dyz Vector 141 Occ=0.000000D+00 E= 1.844096D+01 MO Center= -4.5D-01, -8.6D-15, -1.1D-14, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.002537 1 Fe dyy 35 -9.002533 1 Fe dzz 45 -7.434203 1 Fe dyy 47 7.434202 1 Fe dzz 93 -6.008147 1 Fe gxxyy 95 6.008146 1 Fe gxxzz 100 -6.004200 1 Fe gyyyy 104 6.004200 1 Fe gzzzz 108 -4.793304 1 Fe gxxyy 110 4.793304 1 Fe gxxzz Vector 142 Occ=0.000000D+00 E= 1.852035D+01 MO Center= -4.5D-01, 1.6D-15, -3.4D-16, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.142115 1 Fe dxy 43 -14.869479 1 Fe dxy 91 -12.067248 1 Fe gxxxy 96 -12.011428 1 Fe gxyyy 98 -12.011429 1 Fe gxyzz 111 -9.710233 1 Fe gxyyy 113 -9.710233 1 Fe gxyzz 106 -9.622130 1 Fe gxxxy 37 -2.168484 1 Fe dxy 49 -0.723822 1 Fe dxy Vector 143 Occ=0.000000D+00 E= 1.852035D+01 MO Center= -4.5D-01, -6.6D-16, 5.8D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.142115 1 Fe dxz 44 -14.869479 1 Fe dxz 92 -12.067248 1 Fe gxxxz 97 -12.011429 1 Fe gxyyz 99 -12.011428 1 Fe gxzzz 112 -9.710233 1 Fe gxyyz 114 -9.710233 1 Fe gxzzz 107 -9.622130 1 Fe gxxxz 38 -2.168484 1 Fe dxz 50 -0.723822 1 Fe dxz Vector 144 Occ=0.000000D+00 E= 1.878282D+01 MO Center= -4.6D-01, 3.6D-14, 9.1D-16, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.714209 1 Fe s 5 27.256010 1 Fe s 33 -26.595081 1 Fe dyy 35 -26.595083 1 Fe dzz 30 -25.083731 1 Fe dxx 6 18.080151 1 Fe s 7 12.682387 1 Fe s 45 11.634242 1 Fe dyy 47 11.634243 1 Fe dzz 42 10.512922 1 Fe dxx Vector 145 Occ=0.000000D+00 E= 1.895969D+01 MO Center= -3.8D-01, -5.6D-15, -2.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 12.767208 1 Fe dxx 42 -9.666664 1 Fe dxx 90 -7.267505 1 Fe gxxxx 18 -6.766585 1 Fe px 102 6.303573 1 Fe gyyzz 105 -6.152397 1 Fe gxxxx 117 5.079641 1 Fe gyyzz 93 -4.105072 1 Fe gxxyy 95 -4.105071 1 Fe gxxzz 108 -3.628113 1 Fe gxxyy Vector 146 Occ=0.000000D+00 E= 6.062408D+01 MO Center= -4.5D-01, 2.3D-15, 1.8D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.169642 1 Fe s 30 -44.041537 1 Fe dxx 33 -44.096437 1 Fe dyy 35 -44.096437 1 Fe dzz 5 36.314135 1 Fe s 2 29.173431 1 Fe s 4 -24.399886 1 Fe s 6 20.236461 1 Fe s 7 16.012037 1 Fe s 51 12.123488 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.581765D+01 MO Center= 1.5D+00, 3.2D-18, 3.4D-18, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 5.403449 2 O s 129 5.415934 2 O s 121 -4.293114 2 O s 120 2.701778 2 O s 133 -2.505999 2 O s 143 -2.316940 2 O dxx 140 -2.303822 2 O dyy 142 -2.303822 2 O dzz 137 -2.290953 2 O dxx 146 -2.283916 2 O dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.550672D+02 MO Center= -4.5D-01, 1.2D-19, 1.5D-19, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988303 1 Fe s 2 -0.161987 1 Fe s 3 0.041901 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.983018D+01 MO Center= -4.5D-01, -2.5D-17, 1.7D-16, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.977737 1 Fe s 1 0.178599 1 Fe s 5 0.069345 1 Fe s 4 -0.054191 1 Fe s 3 0.040597 1 Fe s 7 0.031648 1 Fe s 6 0.029851 1 Fe s 33 -0.029175 1 Fe dyy 35 -0.029175 1 Fe dzz 30 -0.027823 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.578523D+01 MO Center= -4.5D-01, -2.3D-17, 8.8D-18, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999585 1 Fe py 16 -0.043448 1 Fe py 19 0.032083 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.578523D+01 MO Center= -4.5D-01, 1.7D-17, -4.4D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.999585 1 Fe pz 17 -0.043448 1 Fe pz 20 0.032083 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.577287D+01 MO Center= -4.5D-01, 7.2D-18, -6.7D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999529 1 Fe px 15 -0.041677 1 Fe px 18 0.028576 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.903468D+01 MO Center= 1.5D+00, -1.5D-17, -3.2D-18, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.553493 2 O s 121 0.462647 2 O s 129 0.030584 2 O s Vector 7 Occ=1.000000D+00 E=-3.544641D+00 MO Center= -4.6D-01, -3.6D-15, -2.6D-15, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.809683 1 Fe s 4 -0.230966 1 Fe s 6 -0.087782 1 Fe s 33 0.087710 1 Fe dyy 35 0.087710 1 Fe dzz 30 0.075587 1 Fe dxx 2 -0.058644 1 Fe s 5 0.045695 1 Fe s 48 0.037134 1 Fe dxx 51 0.035151 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.366117D+00 MO Center= -4.5D-01, 4.5D-15, 6.9D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.011129 1 Fe py 19 0.243889 1 Fe py 16 -0.225711 1 Fe py 22 -0.026500 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.366117D+00 MO Center= -4.5D-01, 2.3D-16, 3.2D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.011129 1 Fe pz 20 0.243889 1 Fe pz 17 -0.225711 1 Fe pz 23 -0.026500 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.349505D+00 MO Center= -4.4D-01, -1.5D-15, -4.8D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.013603 1 Fe px 18 0.265899 1 Fe px 15 -0.237119 1 Fe px 21 -0.025491 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.024932D+00 MO Center= 1.4D+00, -2.7D-16, 2.6D-15, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.595707 2 O s 129 0.405256 2 O s 121 -0.194654 2 O s 18 0.178795 1 Fe px 120 -0.127949 2 O s 15 -0.124998 1 Fe px 30 0.081545 1 Fe dxx 12 -0.054770 1 Fe px 3 -0.044998 1 Fe s 126 -0.041704 2 O px Vector 12 Occ=1.000000D+00 E=-5.417002D-01 MO Center= 1.0D+00, -4.9D-16, 7.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.488768 1 Fe dxx 126 -0.368029 2 O px 18 0.345620 1 Fe px 130 -0.285580 2 O px 122 -0.253756 2 O px 15 -0.243810 1 Fe px 33 -0.187090 1 Fe dyy 35 -0.187089 1 Fe dzz 129 -0.142594 2 O s 125 -0.121451 2 O s Vector 13 Occ=1.000000D+00 E=-5.048501D-01 MO Center= 3.5D-01, 4.7D-14, 3.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.259427 1 Fe dxy 127 0.271534 2 O py 131 0.242548 2 O py 123 0.187090 2 O py 49 0.124359 1 Fe dxy 37 0.087004 1 Fe dxy 43 0.061627 1 Fe dxy 19 0.037852 1 Fe py 81 0.033185 1 Fe fxxy 144 -0.028213 2 O dxy Vector 14 Occ=1.000000D+00 E=-5.048501D-01 MO Center= 3.5D-01, -5.4D-15, 2.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.259429 1 Fe dxz 128 0.271533 2 O pz 132 0.242547 2 O pz 124 0.187090 2 O pz 50 0.124359 1 Fe dxz 38 0.087004 1 Fe dxz 44 0.061627 1 Fe dxz 20 0.037852 1 Fe pz 82 0.033185 1 Fe fxxz 145 -0.028213 2 O dxz Vector 15 Occ=0.000000D+00 E=-4.695916D-01 MO Center= -4.5D-01, -3.7D-15, 1.1D-14, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.838909 1 Fe dyy 35 -0.838909 1 Fe dzz 51 0.067556 1 Fe dyy 53 -0.067556 1 Fe dzz 45 0.032915 1 Fe dyy 47 -0.032915 1 Fe dzz Vector 16 Occ=0.000000D+00 E=-4.695794D-01 MO Center= -4.5D-01, 1.5D-14, -5.2D-16, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.677802 1 Fe dyz 52 0.135116 1 Fe dyz 46 0.065837 1 Fe dyz 40 0.048241 1 Fe dyz 109 0.042052 1 Fe gxxyz Vector 17 Occ=0.000000D+00 E=-4.313074D-01 MO Center= 5.5D-01, 5.6D-14, 6.4D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.117822 1 Fe dxy 127 -0.339680 2 O py 131 -0.314111 2 O py 123 -0.234499 2 O py 49 0.076172 1 Fe dxy 135 -0.063940 2 O py 81 -0.057667 1 Fe fxxy 19 -0.048582 1 Fe py 16 -0.046344 1 Fe py 43 0.040613 1 Fe dxy Vector 18 Occ=0.000000D+00 E=-4.313074D-01 MO Center= 5.5D-01, -3.2D-15, 3.0D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.117820 1 Fe dxz 128 -0.339680 2 O pz 132 -0.314111 2 O pz 124 -0.234500 2 O pz 50 0.076172 1 Fe dxz 136 -0.063940 2 O pz 82 -0.057667 1 Fe fxxz 20 -0.048582 1 Fe pz 17 -0.046344 1 Fe pz 44 0.040613 1 Fe dxz Vector 19 Occ=0.000000D+00 E=-4.237015D-01 MO Center= -2.5D-01, 4.6D-14, 6.3D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.733491 1 Fe dxx 33 -0.413112 1 Fe dyy 35 -0.413112 1 Fe dzz 4 -0.173728 1 Fe s 5 -0.149508 1 Fe s 126 0.135236 2 O px 3 0.122962 1 Fe s 6 0.115938 1 Fe s 130 0.107219 2 O px 122 0.095003 2 O px Vector 20 Occ=0.000000D+00 E=-3.594782D-01 MO Center= -9.0D-01, 1.5D-13, 1.8D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.333847 1 Fe dxx 4 0.294871 1 Fe s 5 0.283891 1 Fe s 18 -0.241598 1 Fe px 6 -0.193393 1 Fe s 126 0.185451 2 O px 130 0.184811 2 O px 7 0.170539 1 Fe s 48 0.150048 1 Fe dxx 33 -0.137674 1 Fe dyy Vector 21 Occ=0.000000D+00 E=-2.154437D-01 MO Center= -5.7D-01, 3.6D-13, 1.0D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.052254 1 Fe pz 26 0.372373 1 Fe pz 20 -0.315238 1 Fe pz 132 -0.138168 2 O pz 32 0.136851 1 Fe dxz 128 -0.124618 2 O pz 124 -0.086055 2 O pz 50 -0.071570 1 Fe dxz 56 -0.059623 1 Fe dxz 136 -0.043354 2 O pz Vector 22 Occ=0.000000D+00 E=-2.154436D-01 MO Center= -5.7D-01, 8.6D-13, 4.3D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.052254 1 Fe py 25 0.372373 1 Fe py 19 -0.315238 1 Fe py 131 -0.138168 2 O py 31 0.136851 1 Fe dxy 127 -0.124618 2 O py 123 -0.086055 2 O py 49 -0.071570 1 Fe dxy 55 -0.059623 1 Fe dxy 135 -0.043354 2 O py Vector 23 Occ=0.000000D+00 E=-1.578638D-01 MO Center= -1.1D-01, -2.0D-13, -1.4D-13, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.111957 1 Fe px 24 0.630192 1 Fe px 18 -0.586012 1 Fe px 7 0.329732 1 Fe s 129 -0.320640 2 O s 30 0.235155 1 Fe dxx 133 -0.174950 2 O s 125 -0.171072 2 O s 130 0.134248 2 O px 33 -0.116242 1 Fe dyy Vector 24 Occ=0.000000D+00 E=-1.071650D-01 MO Center= -1.8D+00, 7.7D-13, 1.3D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.046578 1 Fe s 5 -0.385356 1 Fe s 7 0.266697 1 Fe s 4 -0.261750 1 Fe s 6 0.254735 1 Fe s 27 -0.194249 1 Fe px 24 -0.121121 1 Fe px 51 -0.110101 1 Fe dyy 53 -0.110101 1 Fe dzz 18 0.086143 1 Fe px Vector 25 Occ=0.000000D+00 E=-7.332017D-02 MO Center= 3.6D-01, 8.5D-13, 1.1D-11, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.011756 1 Fe py 16 -0.714201 1 Fe py 55 0.457460 1 Fe dxy 19 0.291470 1 Fe py 49 0.124938 1 Fe dxy 31 -0.078286 1 Fe dxy 25 -0.068346 1 Fe py 81 -0.048797 1 Fe fxxy 135 0.041061 2 O py 13 -0.040651 1 Fe py Vector 26 Occ=0.000000D+00 E=-7.332016D-02 MO Center= 3.6D-01, 4.5D-12, 7.1D-12, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.011756 1 Fe pz 17 -0.714201 1 Fe pz 56 0.457460 1 Fe dxz 20 0.291470 1 Fe pz 50 0.124938 1 Fe dxz 32 -0.078286 1 Fe dxz 26 -0.068346 1 Fe pz 82 -0.048797 1 Fe fxxz 136 0.041061 2 O pz 14 -0.040651 1 Fe pz Vector 27 Occ=0.000000D+00 E=-7.153123D-02 MO Center= -4.5D-01, -4.0D-12, -1.0D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.735115 1 Fe dyy 59 -0.735115 1 Fe dzz 51 0.190613 1 Fe dyy 53 -0.190613 1 Fe dzz 33 -0.112206 1 Fe dyy 35 0.112206 1 Fe dzz 39 0.034551 1 Fe dyy 41 -0.034551 1 Fe dzz Vector 28 Occ=0.000000D+00 E=-7.153020D-02 MO Center= -4.5D-01, -3.8D-12, -1.1D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.470259 1 Fe dyz 52 0.381190 1 Fe dyz 34 -0.224421 1 Fe dyz 40 0.069083 1 Fe dyz Vector 29 Occ=0.000000D+00 E=-6.739089D-02 MO Center= -1.4D+00, -7.6D-13, -1.4D-11, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.564097 1 Fe dxz 29 -0.418708 1 Fe pz 50 0.384290 1 Fe dxz 17 0.381852 1 Fe pz 26 0.233138 1 Fe pz 32 -0.180615 1 Fe dxz 136 -0.181090 2 O pz 20 -0.147083 1 Fe pz 128 -0.100670 2 O pz 132 -0.094056 2 O pz Vector 30 Occ=0.000000D+00 E=-6.739088D-02 MO Center= -1.4D+00, -1.4D-11, -6.3D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.564097 1 Fe dxy 28 -0.418708 1 Fe py 49 0.384290 1 Fe dxy 16 0.381852 1 Fe py 25 0.233138 1 Fe py 31 -0.180615 1 Fe dxy 135 -0.181090 2 O py 19 -0.147083 1 Fe py 127 -0.100670 2 O py 131 -0.094056 2 O py Vector 31 Occ=0.000000D+00 E=-6.561353D-02 MO Center= 1.6D+00, 1.3D-11, 1.3D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.897011 1 Fe px 54 0.532189 1 Fe dxx 15 -0.469081 1 Fe px 8 0.384301 1 Fe s 57 -0.371672 1 Fe dyy 59 -0.371672 1 Fe dzz 18 0.286226 1 Fe px 133 -0.179259 2 O s 24 -0.147468 1 Fe px 51 -0.128147 1 Fe dyy Vector 32 Occ=0.000000D+00 E=-4.848999D-02 MO Center= -1.1D+00, 3.9D-13, -1.7D-13, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.249662 1 Fe px 24 1.119553 1 Fe px 133 -1.115086 2 O s 54 1.008913 1 Fe dxx 27 -0.937158 1 Fe px 7 0.919717 1 Fe s 18 -0.730371 1 Fe px 8 -0.679640 1 Fe s 57 -0.430130 1 Fe dyy 59 -0.430130 1 Fe dzz Vector 33 Occ=0.000000D+00 E=-3.393484D-02 MO Center= -1.8D+00, 1.7D-12, 2.0D-12, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.993331 1 Fe s 57 -1.926997 1 Fe dyy 59 -1.926997 1 Fe dzz 54 -1.885182 1 Fe dxx 15 0.810609 1 Fe px 133 -0.736855 2 O s 18 -0.598929 1 Fe px 51 -0.584920 1 Fe dyy 53 -0.584920 1 Fe dzz 24 0.547589 1 Fe px Vector 34 Occ=0.000000D+00 E= 1.979850D-02 MO Center= -4.2D-01, -2.6D-13, 1.5D-12, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.258009 1 Fe pz 26 -2.472151 1 Fe pz 29 1.347183 1 Fe pz 20 -1.079992 1 Fe pz 14 0.521808 1 Fe pz 87 -0.423655 1 Fe fyyz 89 -0.423646 1 Fe fzzz 82 -0.368243 1 Fe fxxz 56 0.139458 1 Fe dxz 72 -0.131032 1 Fe fxxz Vector 35 Occ=0.000000D+00 E= 1.979850D-02 MO Center= -4.2D-01, 1.7D-12, -2.9D-13, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.258010 1 Fe py 25 -2.472151 1 Fe py 28 1.347183 1 Fe py 19 -1.079992 1 Fe py 13 0.521808 1 Fe py 86 -0.423646 1 Fe fyyy 88 -0.423655 1 Fe fyzz 81 -0.368243 1 Fe fxxy 55 0.139458 1 Fe dxy 71 -0.131032 1 Fe fxxy Vector 36 Occ=0.000000D+00 E= 3.825970D-02 MO Center= 1.8D-01, -5.4D-13, -5.7D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.655676 1 Fe px 15 -1.884878 1 Fe px 133 -1.461204 2 O s 8 -1.205896 1 Fe s 27 -1.187189 1 Fe px 48 1.125713 1 Fe dxx 57 0.781104 1 Fe dyy 59 0.781104 1 Fe dzz 7 -0.555321 1 Fe s 134 0.484482 2 O px Vector 37 Occ=0.000000D+00 E= 7.387419D-02 MO Center= 9.2D-01, -2.8D-13, -3.1D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.577377 1 Fe s 8 3.309872 1 Fe s 57 -2.955892 1 Fe dyy 59 -2.955892 1 Fe dzz 15 -2.357335 1 Fe px 54 -2.267907 1 Fe dxx 5 -1.909609 1 Fe s 51 -1.891285 1 Fe dyy 53 -1.891286 1 Fe dzz 134 -1.779825 2 O px Vector 38 Occ=0.000000D+00 E= 8.265123D-02 MO Center= -4.4D-01, -3.9D-14, -2.0D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.126877 1 Fe dyy 53 -1.126876 1 Fe dzz 57 -0.809780 1 Fe dyy 59 0.809781 1 Fe dzz 33 -0.377506 1 Fe dyy 35 0.377506 1 Fe dzz 39 -0.110259 1 Fe dyy 41 0.110259 1 Fe dzz 108 0.076401 1 Fe gxxyy 110 -0.076401 1 Fe gxxzz Vector 39 Occ=0.000000D+00 E= 8.265789D-02 MO Center= -4.4D-01, -5.2D-14, -9.5D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.253780 1 Fe dyz 58 -1.619538 1 Fe dyz 34 -0.755057 1 Fe dyz 40 -0.220559 1 Fe dyz 109 0.152824 1 Fe gxxyz 116 0.139224 1 Fe gyyyz 118 0.139224 1 Fe gyzzz 46 -0.053618 1 Fe dyz 101 0.031240 1 Fe gyyyz 103 0.031240 1 Fe gyzzz Vector 40 Occ=0.000000D+00 E= 8.393449D-02 MO Center= -2.6D-01, 1.3D-13, 8.7D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.658807 1 Fe dxz 56 -1.161482 1 Fe dxz 32 -0.786822 1 Fe dxz 136 -0.646400 2 O pz 17 0.643150 1 Fe pz 20 -0.382337 1 Fe pz 26 0.313571 1 Fe pz 38 -0.258436 1 Fe dxz 107 0.150808 1 Fe gxxxz 112 0.148630 1 Fe gxyyz Vector 41 Occ=0.000000D+00 E= 8.393449D-02 MO Center= -2.6D-01, 8.4D-13, 1.1D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.658807 1 Fe dxy 55 -1.161482 1 Fe dxy 31 -0.786822 1 Fe dxy 135 -0.646400 2 O py 16 0.643150 1 Fe py 19 -0.382337 1 Fe py 25 0.313571 1 Fe py 37 -0.258436 1 Fe dxy 106 0.150808 1 Fe gxxxy 111 0.148630 1 Fe gxyyy Vector 42 Occ=0.000000D+00 E= 9.559441D-02 MO Center= 5.2D-02, -5.6D-12, -5.8D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 9.196316 1 Fe s 15 5.599014 1 Fe px 8 4.299717 1 Fe s 54 -4.166016 1 Fe dxx 57 -3.600842 1 Fe dyy 59 -3.600842 1 Fe dzz 18 -3.395977 1 Fe px 133 -2.899608 2 O s 134 2.680063 2 O px 51 -1.418403 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 9.892177D-02 MO Center= 1.1D+00, 5.3D-12, -7.7D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.239017 2 O py 55 -1.502884 1 Fe dxy 25 -1.162711 1 Fe py 16 -0.689956 1 Fe py 131 -0.496949 2 O py 49 -0.471865 1 Fe dxy 19 0.348419 1 Fe py 28 0.195422 1 Fe py 127 -0.142365 2 O py 123 -0.129268 2 O py Vector 44 Occ=0.000000D+00 E= 9.892178D-02 MO Center= 1.1D+00, -6.9D-15, 5.5D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.239017 2 O pz 56 -1.502884 1 Fe dxz 26 -1.162711 1 Fe pz 17 -0.689956 1 Fe pz 132 -0.496949 2 O pz 50 -0.471865 1 Fe dxz 20 0.348419 1 Fe pz 29 0.195422 1 Fe pz 128 -0.142365 2 O pz 124 -0.129268 2 O pz Vector 45 Occ=0.000000D+00 E= 1.339432D-01 MO Center= -5.0D-02, -1.7D-13, -2.6D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 3.411646 2 O s 129 -2.617236 2 O s 7 -2.263573 1 Fe s 15 2.101451 1 Fe px 24 -1.900789 1 Fe px 18 -1.368480 1 Fe px 48 1.193655 1 Fe dxx 54 -0.959461 1 Fe dxx 57 0.772012 1 Fe dyy 59 0.772012 1 Fe dzz Vector 46 Occ=0.000000D+00 E= 2.389695D-01 MO Center= 5.0D-01, -1.2D-13, -1.6D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 19.737402 1 Fe px 133 -13.787820 2 O s 18 -12.592813 1 Fe px 7 5.959507 1 Fe s 134 5.046269 2 O px 48 4.283980 1 Fe dxx 5 2.788824 1 Fe s 24 2.729382 1 Fe px 4 2.437675 1 Fe s 12 2.160181 1 Fe px Vector 47 Occ=0.000000D+00 E= 3.530455D-01 MO Center= -7.1D-01, 1.6D-12, 2.1D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 20.878844 1 Fe s 48 -6.436248 1 Fe dxx 51 -6.172264 1 Fe dyy 53 -6.172264 1 Fe dzz 57 -5.389426 1 Fe dyy 59 -5.389426 1 Fe dzz 54 -5.206949 1 Fe dxx 8 4.186383 1 Fe s 39 -1.764394 1 Fe dyy 41 -1.764394 1 Fe dzz Vector 48 Occ=0.000000D+00 E= 3.680968D-01 MO Center= -4.4D-01, -4.7D-14, -2.5D-12, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.165565 1 Fe pz 20 -3.009227 1 Fe pz 82 -2.620946 1 Fe fxxz 87 -2.419266 1 Fe fyyz 89 -2.419255 1 Fe fzzz 26 -2.073962 1 Fe pz 14 1.777265 1 Fe pz 29 0.634535 1 Fe pz 72 -0.625235 1 Fe fxxz 77 -0.621524 1 Fe fyyz Vector 49 Occ=0.000000D+00 E= 3.680968D-01 MO Center= -4.4D-01, -1.9D-12, -5.6D-14, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.165564 1 Fe py 19 -3.009227 1 Fe py 81 -2.620946 1 Fe fxxy 86 -2.419255 1 Fe fyyy 88 -2.419266 1 Fe fyzz 25 -2.073962 1 Fe py 13 1.777265 1 Fe py 28 0.634535 1 Fe py 71 -0.625235 1 Fe fxxy 76 -0.621524 1 Fe fyyy Vector 50 Occ=0.000000D+00 E= 4.204892D-01 MO Center= 1.1D-01, 1.5D-14, -1.3D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.779078 1 Fe px 18 -12.959616 1 Fe px 133 -7.617602 2 O s 134 3.821429 2 O px 48 3.648023 1 Fe dxx 12 3.218901 1 Fe px 80 -3.220460 1 Fe fxxx 83 -2.891329 1 Fe fxyy 85 -2.891329 1 Fe fxzz 5 1.920616 1 Fe s Vector 51 Occ=0.000000D+00 E= 5.342734D-01 MO Center= -3.9D-01, 2.1D-14, 1.7D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.935724 1 Fe fxyy 85 -1.935724 1 Fe fxzz 146 0.104450 2 O dyy 148 -0.104450 2 O dzz 73 -0.101170 1 Fe fxyy 75 0.101170 1 Fe fxzz 63 0.040657 1 Fe fxyy 65 -0.040657 1 Fe fxzz 39 -0.038397 1 Fe dyy 41 0.038397 1 Fe dzz Vector 52 Occ=0.000000D+00 E= 5.342739D-01 MO Center= -3.9D-01, 2.0D-14, 1.7D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.871447 1 Fe fxyz 147 0.208898 2 O dyz 74 -0.202340 1 Fe fxyz 64 0.081316 1 Fe fxyz 40 -0.076776 1 Fe dyz 34 -0.038802 1 Fe dyz 109 0.026031 1 Fe gxxyz Vector 53 Occ=0.000000D+00 E= 5.787967D-01 MO Center= -4.5D-01, -6.3D-14, -8.0D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.430779 1 Fe fyyz 89 -0.810490 1 Fe fzzz 77 -0.117105 1 Fe fyyz 67 0.051437 1 Fe fyyz 79 0.039014 1 Fe fzzz Vector 54 Occ=0.000000D+00 E= 5.787967D-01 MO Center= -4.5D-01, -6.3D-14, -7.7D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.430779 1 Fe fyzz 86 -0.810490 1 Fe fyyy 78 -0.117105 1 Fe fyzz 68 0.051437 1 Fe fyzz 76 0.039014 1 Fe fyyy Vector 55 Occ=0.000000D+00 E= 6.010983D-01 MO Center= 1.3D-02, -4.4D-14, -1.8D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.332784 1 Fe dxz 82 1.716054 1 Fe fxxz 32 1.695987 1 Fe dxz 50 -0.948825 1 Fe dxz 17 0.858684 1 Fe pz 107 -0.825946 1 Fe gxxxz 112 -0.815319 1 Fe gxyyz 114 -0.815325 1 Fe gxzzz 87 -0.655453 1 Fe fyyz 89 -0.654954 1 Fe fzzz Vector 56 Occ=0.000000D+00 E= 6.010983D-01 MO Center= 1.3D-02, -2.7D-14, -4.8D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.332784 1 Fe dxy 81 1.716054 1 Fe fxxy 31 1.695986 1 Fe dxy 49 -0.948825 1 Fe dxy 16 0.858684 1 Fe py 106 -0.825946 1 Fe gxxxy 111 -0.815325 1 Fe gxyyy 113 -0.815319 1 Fe gxyzz 86 -0.654954 1 Fe fyyy 88 -0.655453 1 Fe fyzz Vector 57 Occ=0.000000D+00 E= 6.645143D-01 MO Center= -7.5D-01, -9.4D-14, -4.1D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.454031 1 Fe dxz 32 2.614446 1 Fe dxz 50 -2.241012 1 Fe dxz 82 -1.569176 1 Fe fxxz 112 -1.230197 1 Fe gxyyz 114 -1.230195 1 Fe gxzzz 107 -1.184636 1 Fe gxxxz 17 -1.063913 1 Fe pz 44 0.708100 1 Fe dxz 20 0.691559 1 Fe pz Vector 58 Occ=0.000000D+00 E= 6.645143D-01 MO Center= -7.5D-01, 8.2D-14, 2.3D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.454031 1 Fe dxy 31 2.614446 1 Fe dxy 49 -2.241012 1 Fe dxy 81 -1.569176 1 Fe fxxy 111 -1.230195 1 Fe gxyyy 113 -1.230197 1 Fe gxyzz 106 -1.184636 1 Fe gxxxy 16 -1.063913 1 Fe py 43 0.708101 1 Fe dxy 19 0.691559 1 Fe py Vector 59 Occ=0.000000D+00 E= 6.697671D-01 MO Center= -4.4D-01, -6.4D-14, 3.6D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.113860 1 Fe dyy 41 -2.113861 1 Fe dzz 33 1.589354 1 Fe dyy 35 -1.589354 1 Fe dzz 51 -1.050865 1 Fe dyy 53 1.050865 1 Fe dzz 115 -0.747479 1 Fe gyyyy 119 0.747479 1 Fe gzzzz 108 -0.725447 1 Fe gxxyy 110 0.725447 1 Fe gxxzz Vector 60 Occ=0.000000D+00 E= 6.697735D-01 MO Center= -4.4D-01, 5.5D-14, -6.2D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.227710 1 Fe dyz 34 3.178674 1 Fe dyz 52 -2.101707 1 Fe dyz 116 -1.494943 1 Fe gyyyz 118 -1.494943 1 Fe gyzzz 109 -1.450881 1 Fe gxxyz 46 0.859839 1 Fe dyz 58 0.716235 1 Fe dyz 94 -0.400285 1 Fe gxxyz 101 -0.390829 1 Fe gyyyz Vector 61 Occ=0.000000D+00 E= 7.120577D-01 MO Center= -6.8D-01, -6.8D-14, -3.6D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 14.418401 1 Fe px 18 -11.093220 1 Fe px 129 -4.004355 2 O s 7 3.880194 1 Fe s 36 -3.533771 1 Fe dxx 5 3.432587 1 Fe s 133 -3.340542 2 O s 30 -2.625039 1 Fe dxx 4 2.162507 1 Fe s 6 -2.057036 1 Fe s Vector 62 Occ=0.000000D+00 E= 8.352487D-01 MO Center= 1.8D+00, -1.7D-13, -1.6D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 10.876807 1 Fe px 133 -7.670970 2 O s 18 -6.402942 1 Fe px 48 3.217863 1 Fe dxx 130 2.743451 2 O px 83 -1.540199 1 Fe fxyy 85 -1.540199 1 Fe fxzz 12 1.515794 1 Fe px 129 1.485100 2 O s 30 1.389660 1 Fe dxx Vector 63 Occ=0.000000D+00 E= 8.738848D-01 MO Center= 1.0D+00, -7.2D-13, -7.7D-13, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 10.372441 1 Fe px 18 -9.007573 1 Fe px 129 7.697064 2 O s 133 -7.195093 2 O s 7 3.094656 1 Fe s 134 2.550845 2 O px 125 -2.427000 2 O s 130 -2.072142 2 O px 24 1.549571 1 Fe px 36 -1.415443 1 Fe dxx Vector 64 Occ=0.000000D+00 E= 8.944521D-01 MO Center= 1.5D+00, 9.4D-13, -7.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.997815 2 O py 19 1.427444 1 Fe py 135 -1.427322 2 O py 16 -1.248424 1 Fe py 81 -0.923248 1 Fe fxxy 127 -0.807010 2 O py 37 -0.659814 1 Fe dxy 55 0.598858 1 Fe dxy 31 -0.572106 1 Fe dxy 25 0.521736 1 Fe py Vector 65 Occ=0.000000D+00 E= 8.944521D-01 MO Center= 1.5D+00, -8.9D-15, 1.1D-12, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 1.997815 2 O pz 20 1.427444 1 Fe pz 136 -1.427322 2 O pz 17 -1.248424 1 Fe pz 82 -0.923248 1 Fe fxxz 128 -0.807010 2 O pz 38 -0.659814 1 Fe dxz 56 0.598858 1 Fe dxz 32 -0.572106 1 Fe dxz 26 0.521736 1 Fe pz Vector 66 Occ=0.000000D+00 E= 9.016902D-01 MO Center= -3.3D-01, 2.2D-13, 8.4D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 18.966401 1 Fe s 5 9.805117 1 Fe s 48 -8.951522 1 Fe dxx 36 -8.199234 1 Fe dxx 39 -8.209475 1 Fe dyy 41 -8.209475 1 Fe dzz 51 -7.566820 1 Fe dyy 53 -7.566820 1 Fe dzz 15 -6.982380 1 Fe px 33 -6.981740 1 Fe dyy Vector 67 Occ=0.000000D+00 E= 1.004693D+00 MO Center= -6.4D-02, 3.4D-14, 4.2D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.745578 1 Fe s 5 5.595006 1 Fe s 39 -4.499471 1 Fe dyy 41 -4.499471 1 Fe dzz 129 -3.878264 2 O s 33 -3.616075 1 Fe dyy 35 -3.616076 1 Fe dzz 15 3.573033 1 Fe px 6 -3.320189 1 Fe s 4 3.192864 1 Fe s Vector 68 Occ=0.000000D+00 E= 1.245946D+00 MO Center= -4.6D-01, -7.7D-15, -1.8D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 34.101179 1 Fe pz 17 -24.753173 1 Fe pz 87 -5.288532 1 Fe fyyz 89 -5.288511 1 Fe fzzz 82 -5.170724 1 Fe fxxz 14 2.354202 1 Fe pz 23 -1.530303 1 Fe pz 26 -1.234122 1 Fe pz 77 -1.171989 1 Fe fyyz 79 -1.171983 1 Fe fzzz Vector 69 Occ=0.000000D+00 E= 1.245946D+00 MO Center= -4.6D-01, -2.8D-13, -8.3D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 34.101179 1 Fe py 16 -24.753173 1 Fe py 86 -5.288511 1 Fe fyyy 88 -5.288532 1 Fe fyzz 81 -5.170724 1 Fe fxxy 13 2.354202 1 Fe py 22 -1.530303 1 Fe py 25 -1.234122 1 Fe py 76 -1.171983 1 Fe fyyy 78 -1.171989 1 Fe fyzz Vector 70 Occ=0.000000D+00 E= 1.276295D+00 MO Center= 1.3D+00, 6.1D-15, 2.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 1.724907 2 O dyz 84 -1.006048 1 Fe fxyz 109 0.370439 1 Fe gxxyz 52 -0.168232 1 Fe dyz 74 -0.154110 1 Fe fxyz 116 -0.066899 1 Fe gyyyz 118 -0.066899 1 Fe gyzzz 40 -0.064491 1 Fe dyz 94 -0.062146 1 Fe gxxyz 58 0.037352 1 Fe dyz Vector 71 Occ=0.000000D+00 E= 1.276295D+00 MO Center= 1.3D+00, 6.4D-15, 2.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.862454 2 O dyy 148 -0.862454 2 O dzz 83 -0.503025 1 Fe fxyy 85 0.503024 1 Fe fxzz 108 0.185218 1 Fe gxxyy 110 -0.185218 1 Fe gxxzz 51 -0.084117 1 Fe dyy 53 0.084117 1 Fe dzz 73 -0.077055 1 Fe fxyy 75 0.077055 1 Fe fxzz Vector 72 Occ=0.000000D+00 E= 1.316050D+00 MO Center= -2.9D-01, -7.3D-14, -1.2D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 29.524968 1 Fe px 15 -17.402479 1 Fe px 80 -7.201582 1 Fe fxxx 83 -5.710264 1 Fe fxyy 85 -5.710265 1 Fe fxzz 133 -5.006664 2 O s 12 3.099419 1 Fe px 129 2.920755 2 O s 48 2.374507 1 Fe dxx 134 2.254352 2 O px Vector 73 Occ=0.000000D+00 E= 1.566059D+00 MO Center= 9.9D-01, -6.7D-15, -7.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.222933 1 Fe py 16 -3.355650 1 Fe py 81 -2.283354 1 Fe fxxy 144 -1.891905 2 O dxy 37 -1.310680 1 Fe dxy 31 -0.990606 1 Fe dxy 106 0.838261 1 Fe gxxxy 131 0.651853 2 O py 43 -0.291490 1 Fe dxy 86 -0.290667 1 Fe fyyy Vector 74 Occ=0.000000D+00 E= 1.566059D+00 MO Center= 9.9D-01, -2.1D-15, -1.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.222933 1 Fe pz 17 -3.355650 1 Fe pz 82 -2.283354 1 Fe fxxz 145 -1.891905 2 O dxz 38 -1.310680 1 Fe dxz 32 -0.990606 1 Fe dxz 107 0.838261 1 Fe gxxxz 132 0.651853 2 O pz 44 -0.291490 1 Fe dxz 87 -0.290664 1 Fe fyyz Vector 75 Occ=0.000000D+00 E= 1.956867D+00 MO Center= 6.4D-01, -5.3D-15, -5.3D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 6.156391 1 Fe px 129 -5.607537 2 O s 30 4.381338 1 Fe dxx 36 4.222417 1 Fe dxx 130 3.447581 2 O px 15 -2.903860 1 Fe px 80 2.086744 1 Fe fxxx 105 -2.061991 1 Fe gxxxx 83 -1.766492 1 Fe fxyy 85 -1.766492 1 Fe fxzz Vector 76 Occ=0.000000D+00 E= 2.074977D+00 MO Center= -4.8D-01, 1.1D-13, 5.2D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 14.398157 1 Fe s 7 12.440943 1 Fe s 36 -11.892957 1 Fe dxx 39 -11.437033 1 Fe dyy 41 -11.437033 1 Fe dzz 30 -10.942839 1 Fe dxx 33 -10.337240 1 Fe dyy 35 -10.337240 1 Fe dzz 4 6.747207 1 Fe s 6 -6.685822 1 Fe s Vector 77 Occ=0.000000D+00 E= 2.218889D+00 MO Center= -5.1D-01, -5.3D-14, 1.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.527926 1 Fe dyy 35 -2.527925 1 Fe dzz 39 1.873771 1 Fe dyy 41 -1.873770 1 Fe dzz 108 -1.850052 1 Fe gxxyy 110 1.850052 1 Fe gxxzz 115 -1.800988 1 Fe gyyyy 119 1.800988 1 Fe gzzzz 51 -0.569121 1 Fe dyy 53 0.569122 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.218904D+00 MO Center= -5.1D-01, 3.3D-14, -1.8D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.055839 1 Fe dyz 40 3.747560 1 Fe dyz 109 -3.700099 1 Fe gxxyz 116 -3.601968 1 Fe gyyyz 118 -3.601968 1 Fe gyzzz 52 -1.138243 1 Fe dyz 46 0.830878 1 Fe dyz 101 -0.639504 1 Fe gyyyz 103 -0.639504 1 Fe gyzzz 94 -0.632715 1 Fe gxxyz Vector 79 Occ=0.000000D+00 E= 2.221328D+00 MO Center= -4.7D-01, -5.4D-14, -2.0D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 5.302072 1 Fe dxz 38 4.020629 1 Fe dxz 107 -3.986923 1 Fe gxxxz 112 -3.540972 1 Fe gxyyz 114 -3.540966 1 Fe gxzzz 20 -1.287280 1 Fe pz 50 -1.248426 1 Fe dxz 17 0.970300 1 Fe pz 44 0.898141 1 Fe dxz 97 -0.681616 1 Fe gxyyz Vector 80 Occ=0.000000D+00 E= 2.221328D+00 MO Center= -4.7D-01, 6.0D-14, 9.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.302072 1 Fe dxy 37 4.020629 1 Fe dxy 106 -3.986923 1 Fe gxxxy 111 -3.540966 1 Fe gxyyy 113 -3.540972 1 Fe gxyzz 19 -1.287280 1 Fe py 49 -1.248426 1 Fe dxy 16 0.970300 1 Fe py 43 0.898141 1 Fe dxy 96 -0.681625 1 Fe gxyyy Vector 81 Occ=0.000000D+00 E= 2.316371D+00 MO Center= -4.7D-01, -8.5D-14, -7.8D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.192582 1 Fe px 33 3.243005 1 Fe dyy 35 3.243005 1 Fe dzz 39 3.122497 1 Fe dyy 41 3.122497 1 Fe dzz 48 2.700907 1 Fe dxx 5 -2.357623 1 Fe s 133 -2.319660 2 O s 117 -2.016998 1 Fe gyyzz 105 1.971567 1 Fe gxxxx Vector 82 Occ=0.000000D+00 E= 2.329284D+00 MO Center= -3.8D-01, -6.2D-14, -8.0D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.490195 1 Fe fxyz 84 -2.425533 1 Fe fxyz 34 -0.556710 1 Fe dyz 109 0.452917 1 Fe gxxyz 40 -0.416559 1 Fe dyz 116 0.396506 1 Fe gyyyz 118 0.396506 1 Fe gyzzz 64 0.236929 1 Fe fxyz 147 0.192504 2 O dyz 52 0.106380 1 Fe dyz Vector 83 Occ=0.000000D+00 E= 2.329289D+00 MO Center= -3.8D-01, -6.4D-14, -7.4D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.245096 1 Fe fxyy 75 -2.245096 1 Fe fxzz 83 -1.212765 1 Fe fxyy 85 1.212764 1 Fe fxzz 33 -0.278397 1 Fe dyy 35 0.278398 1 Fe dzz 108 0.226496 1 Fe gxxyy 110 -0.226496 1 Fe gxxzz 39 -0.208311 1 Fe dyy 41 0.208313 1 Fe dzz Vector 84 Occ=0.000000D+00 E= 2.333566D+00 MO Center= -4.6D-01, 5.0D-14, 6.7D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.760648 1 Fe fyzz 88 -1.444652 1 Fe fyzz 76 -0.920285 1 Fe fyyy 86 0.481608 1 Fe fyyy 68 0.147258 1 Fe fyzz 113 -0.124815 1 Fe gxyzz 66 -0.049091 1 Fe fyyy 111 0.041556 1 Fe gxyyy Vector 85 Occ=0.000000D+00 E= 2.333566D+00 MO Center= -4.6D-01, 5.5D-14, 6.2D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.760649 1 Fe fyyz 87 -1.444652 1 Fe fyyz 79 -0.920284 1 Fe fzzz 89 0.481607 1 Fe fzzz 67 0.147258 1 Fe fyyz 112 -0.124815 1 Fe gxyyz 69 -0.049091 1 Fe fzzz 114 0.041555 1 Fe gxzzz Vector 86 Occ=0.000000D+00 E= 2.377855D+00 MO Center= -3.9D-01, -3.5D-15, 3.6D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.935187 1 Fe fxxz 82 -1.776158 1 Fe fxxz 77 -0.701241 1 Fe fyyz 79 -0.700952 1 Fe fzzz 87 0.536540 1 Fe fyyz 89 0.536384 1 Fe fzzz 107 0.455891 1 Fe gxxxz 32 -0.284170 1 Fe dxz 38 -0.227854 1 Fe dxz 50 -0.217455 1 Fe dxz Vector 87 Occ=0.000000D+00 E= 2.377855D+00 MO Center= -3.9D-01, 6.1D-14, -2.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.935187 1 Fe fxxy 81 -1.776159 1 Fe fxxy 76 -0.700952 1 Fe fyyy 78 -0.701243 1 Fe fyzz 86 0.536383 1 Fe fyyy 88 0.536541 1 Fe fyzz 106 0.455891 1 Fe gxxxy 31 -0.284170 1 Fe dxy 37 -0.227854 1 Fe dxy 49 -0.217455 1 Fe dxy Vector 88 Occ=0.000000D+00 E= 2.555872D+00 MO Center= 3.6D-01, -9.7D-15, -2.5D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.656985 1 Fe px 129 5.624196 2 O s 18 -4.521300 1 Fe px 133 -4.129213 2 O s 7 2.654835 1 Fe s 36 -2.649378 1 Fe dxx 30 -2.429304 1 Fe dxx 5 1.813396 1 Fe s 146 -1.732434 2 O dyy 148 -1.732434 2 O dzz Vector 89 Occ=0.000000D+00 E= 2.876632D+00 MO Center= 9.8D-01, -4.4D-15, -8.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 8.142591 2 O s 18 -7.358958 1 Fe px 15 5.730040 1 Fe px 133 -2.875270 2 O s 146 -2.180947 2 O dyy 148 -2.180947 2 O dzz 143 -2.083423 2 O dxx 7 1.323752 1 Fe s 83 1.164875 1 Fe fxyy 85 1.164875 1 Fe fxzz Vector 90 Occ=0.000000D+00 E= 2.962919D+00 MO Center= -4.4D-01, -9.9D-16, -1.4D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.598764 1 Fe gxyzz 111 -2.199573 1 Fe gxyyy 98 -0.657240 1 Fe gxyzz 96 0.219080 1 Fe gxyyy 78 0.051862 1 Fe fyzz Vector 91 Occ=0.000000D+00 E= 2.962919D+00 MO Center= -4.4D-01, -1.6D-15, -1.3D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.598764 1 Fe gxyyz 114 -2.199573 1 Fe gxzzz 97 -0.657240 1 Fe gxyyz 99 0.219080 1 Fe gxzzz 77 0.051862 1 Fe fyyz Vector 92 Occ=0.000000D+00 E= 2.972325D+00 MO Center= -4.3D-01, 6.9D-15, 5.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.507172 1 Fe gxxyy 110 -3.507172 1 Fe gxxzz 115 -0.606057 1 Fe gyyyy 119 0.606054 1 Fe gzzzz 93 -0.352897 1 Fe gxxyy 95 0.352897 1 Fe gxxzz 146 -0.085674 2 O dyy 148 0.085674 2 O dzz 100 0.055895 1 Fe gyyyy 104 -0.055895 1 Fe gzzzz Vector 93 Occ=0.000000D+00 E= 2.972326D+00 MO Center= -4.3D-01, 6.9D-15, 5.0D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.014357 1 Fe gxxyz 116 -1.212116 1 Fe gyyyz 118 -1.212103 1 Fe gyzzz 94 -0.705814 1 Fe gxxyz 147 -0.171347 2 O dyz 101 0.111798 1 Fe gyyyz 103 0.111797 1 Fe gyzzz 84 0.097774 1 Fe fxyz 34 0.044181 1 Fe dyz 141 -0.039711 2 O dyz Vector 94 Occ=0.000000D+00 E= 2.979960D+00 MO Center= -4.5D-01, 1.1D-14, 1.1D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.665177 1 Fe gyyzz 115 -0.778504 1 Fe gyyyy 119 -0.778506 1 Fe gzzzz 102 -0.464421 1 Fe gyyzz 100 0.077267 1 Fe gyyyy 104 0.077267 1 Fe gzzzz 4 -0.045241 1 Fe s Vector 95 Occ=0.000000D+00 E= 2.979962D+00 MO Center= -4.5D-01, 1.1D-14, 1.1D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.111091 1 Fe gyyyz 118 -3.111095 1 Fe gyzzz 101 -0.309476 1 Fe gyyyz 103 0.309476 1 Fe gyzzz Vector 96 Occ=0.000000D+00 E= 3.107894D+00 MO Center= -4.5D-01, 4.2D-16, 3.2D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.467821 1 Fe pz 17 -59.606814 1 Fe pz 87 -5.972239 1 Fe fyyz 89 -5.972234 1 Fe fzzz 82 -5.923713 1 Fe fxxz 14 3.995733 1 Fe pz 72 -3.457526 1 Fe fxxz 77 -3.444818 1 Fe fyyz 79 -3.444826 1 Fe fzzz 23 -3.410255 1 Fe pz Vector 97 Occ=0.000000D+00 E= 3.107894D+00 MO Center= -4.5D-01, -6.4D-14, 7.8D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.467821 1 Fe py 16 -59.606814 1 Fe py 86 -5.972234 1 Fe fyyy 88 -5.972239 1 Fe fyzz 81 -5.923713 1 Fe fxxy 13 3.995733 1 Fe py 71 -3.457526 1 Fe fxxy 76 -3.444826 1 Fe fyyy 78 -3.444818 1 Fe fyzz 22 -3.410255 1 Fe py Vector 98 Occ=0.000000D+00 E= 3.182489D+00 MO Center= -4.8D-01, -7.9D-14, -6.0D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 72.954557 1 Fe px 15 -58.376749 1 Fe px 80 -7.189602 1 Fe fxxx 83 -6.786888 1 Fe fxyy 85 -6.786888 1 Fe fxzz 12 4.688331 1 Fe px 73 -3.749933 1 Fe fxyy 75 -3.749933 1 Fe fxzz 21 -3.694210 1 Fe px 70 -3.465344 1 Fe fxxx Vector 99 Occ=0.000000D+00 E= 3.184546D+00 MO Center= -3.0D-01, -4.7D-16, 2.2D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.461082 1 Fe pz 112 3.017028 1 Fe gxyyz 114 3.017076 1 Fe gxzzz 17 -2.897591 1 Fe pz 107 -2.833189 1 Fe gxxxz 82 -1.257917 1 Fe fxxz 32 -0.891953 1 Fe dxz 38 -0.880132 1 Fe dxz 145 -0.712088 2 O dxz 132 0.480776 2 O pz Vector 100 Occ=0.000000D+00 E= 3.184546D+00 MO Center= -3.0D-01, -1.6D-14, -5.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 3.461082 1 Fe py 111 3.017076 1 Fe gxyyy 113 3.017028 1 Fe gxyzz 16 -2.897590 1 Fe py 106 -2.833189 1 Fe gxxxy 81 -1.257917 1 Fe fxxy 31 -0.891953 1 Fe dxy 37 -0.880132 1 Fe dxy 144 -0.712088 2 O dxy 131 0.480776 2 O py Vector 101 Occ=0.000000D+00 E= 3.425522D+00 MO Center= 3.1D-01, 5.4D-16, 2.2D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 11.394617 1 Fe px 15 -8.282894 1 Fe px 108 -3.880371 1 Fe gxxyy 110 -3.880371 1 Fe gxxzz 30 2.592839 1 Fe dxx 36 2.556852 1 Fe dxx 130 2.348515 2 O px 133 -1.922453 2 O s 83 -1.482518 1 Fe fxyy 85 -1.482518 1 Fe fxzz Vector 102 Occ=0.000000D+00 E= 4.674992D+00 MO Center= 1.5D+00, 1.4D-15, -1.0D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.579124 2 O py 123 -1.274545 2 O py 131 -1.045846 2 O py 135 0.548444 2 O py 16 0.355705 1 Fe py 19 -0.268346 1 Fe py 55 -0.247884 1 Fe dxy 25 -0.212846 1 Fe py 111 0.125808 1 Fe gxyyy 113 0.125806 1 Fe gxyzz Vector 103 Occ=0.000000D+00 E= 4.674992D+00 MO Center= 1.5D+00, -1.8D-16, 7.4D-16, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.579124 2 O pz 124 -1.274545 2 O pz 132 -1.045846 2 O pz 136 0.548444 2 O pz 17 0.355705 1 Fe pz 20 -0.268346 1 Fe pz 56 -0.247884 1 Fe dxz 26 -0.212846 1 Fe pz 112 0.125806 1 Fe gxyyz 114 0.125808 1 Fe gxzzz Vector 104 Occ=0.000000D+00 E= 4.860955D+00 MO Center= -3.9D-01, 1.8D-14, 1.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.054882 1 Fe s 36 8.303895 1 Fe dxx 39 7.775110 1 Fe dyy 41 7.775110 1 Fe dzz 30 7.574343 1 Fe dxx 33 7.037601 1 Fe dyy 35 7.037601 1 Fe dzz 48 5.146833 1 Fe dxx 51 5.029521 1 Fe dyy 53 5.029521 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 5.056109D+00 MO Center= 9.4D-01, 1.0D-15, -3.2D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 11.746466 1 Fe px 15 -9.796179 1 Fe px 6 -2.828288 1 Fe s 39 -1.989742 1 Fe dyy 41 -1.989742 1 Fe dzz 117 1.926657 1 Fe gyyzz 33 -1.779101 1 Fe dyy 35 -1.779101 1 Fe dzz 126 1.551065 2 O px 83 -1.273328 1 Fe fxyy Vector 106 Occ=0.000000D+00 E= 6.384559D+00 MO Center= -4.1D-01, -6.6D-15, -5.1D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.720952 1 Fe gxxyy 110 -1.720952 1 Fe gxxzz 115 1.702358 1 Fe gyyyy 119 -1.702358 1 Fe gzzzz 33 -1.381593 1 Fe dyy 35 1.381592 1 Fe dzz 45 1.035670 1 Fe dyy 47 -1.035670 1 Fe dzz 39 -1.016456 1 Fe dyy 41 1.016456 1 Fe dzz Vector 107 Occ=0.000000D+00 E= 6.384568D+00 MO Center= -4.1D-01, -2.1D-15, -4.6D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.441876 1 Fe gxxyz 116 3.404670 1 Fe gyyyz 118 3.404670 1 Fe gyzzz 34 -2.763126 1 Fe dyz 46 2.071289 1 Fe dyz 40 -2.032910 1 Fe dyz 52 0.541921 1 Fe dyz 141 0.273780 2 O dyz 101 -0.225456 1 Fe gyyyz 103 -0.225456 1 Fe gyzzz Vector 108 Occ=0.000000D+00 E= 6.388350D+00 MO Center= -4.5D-01, -2.0D-15, -4.1D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.550351 1 Fe gxyyz 114 3.550349 1 Fe gxzzz 107 3.437865 1 Fe gxxxz 32 -2.898133 1 Fe dxz 38 -2.186274 1 Fe dxz 44 2.046676 1 Fe dxz 50 0.584367 1 Fe dxz 20 0.519433 1 Fe pz 17 -0.258766 1 Fe pz 92 -0.251695 1 Fe gxxxz Vector 109 Occ=0.000000D+00 E= 6.388350D+00 MO Center= -4.5D-01, 1.3D-16, 1.1D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.550349 1 Fe gxyyy 113 3.550351 1 Fe gxyzz 106 3.437865 1 Fe gxxxy 31 -2.898133 1 Fe dxy 37 -2.186274 1 Fe dxy 43 2.046676 1 Fe dxy 49 0.584367 1 Fe dxy 19 0.519433 1 Fe py 16 -0.258766 1 Fe py 91 -0.251695 1 Fe gxxxy Vector 110 Occ=0.000000D+00 E= 6.409786D+00 MO Center= 1.4D+00, -1.8D-16, 6.8D-17, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.966502 2 O dyy 142 -0.966502 2 O dzz 146 -0.466691 2 O dyy 148 0.466691 2 O dzz 115 -0.274799 1 Fe gyyyy 119 0.274798 1 Fe gzzzz 33 0.212728 1 Fe dyy 35 -0.212728 1 Fe dzz 39 0.162975 1 Fe dyy 41 -0.162975 1 Fe dzz Vector 111 Occ=0.000000D+00 E= 6.409786D+00 MO Center= 1.4D+00, -3.8D-16, 1.2D-16, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.932992 2 O dyz 147 -0.933376 2 O dyz 116 -0.549753 1 Fe gyyyz 118 -0.549753 1 Fe gyzzz 34 0.425578 1 Fe dyz 40 0.326045 1 Fe dyz 84 0.295408 1 Fe fxyz 46 -0.284194 1 Fe dyz 109 -0.269745 1 Fe gxxyz 94 0.167906 1 Fe gxxyz Vector 112 Occ=0.000000D+00 E= 6.508973D+00 MO Center= -2.6D-01, -1.8D-15, 3.5D-16, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.796924 1 Fe px 18 -2.781907 1 Fe px 117 2.059073 1 Fe gyyzz 105 -2.048588 1 Fe gxxxx 21 1.542845 1 Fe px 30 1.499782 1 Fe dxx 12 1.407889 1 Fe px 33 -1.350984 1 Fe dyy 35 -1.350985 1 Fe dzz 129 -1.305228 2 O s Vector 113 Occ=0.000000D+00 E= 6.609421D+00 MO Center= 1.4D+00, 1.2D-16, -2.1D-17, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.977823 2 O dxy 144 -1.231587 2 O dxy 13 -0.807359 1 Fe py 71 0.743380 1 Fe fxxy 76 0.655034 1 Fe fyyy 78 0.655034 1 Fe fyzz 16 -0.630400 1 Fe py 22 -0.614945 1 Fe py 37 -0.508144 1 Fe dxy 86 0.423221 1 Fe fyyy Vector 114 Occ=0.000000D+00 E= 6.609421D+00 MO Center= 1.4D+00, 3.1D-16, -5.3D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 1.977823 2 O dxz 145 -1.231587 2 O dxz 14 -0.807359 1 Fe pz 72 0.743380 1 Fe fxxz 77 0.655034 1 Fe fyyz 79 0.655034 1 Fe fzzz 17 -0.630400 1 Fe pz 23 -0.614945 1 Fe pz 38 -0.508144 1 Fe dxz 87 0.423221 1 Fe fyyz Vector 115 Occ=0.000000D+00 E= 6.921634D+00 MO Center= 4.5D-01, 1.6D-14, -1.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.865672 1 Fe px 12 7.030510 1 Fe px 73 -5.528867 1 Fe fxyy 75 -5.528867 1 Fe fxzz 70 -5.455243 1 Fe fxxx 21 4.110224 1 Fe px 83 -4.116132 1 Fe fxyy 85 -4.116132 1 Fe fxzz 15 -3.059487 1 Fe px 80 -3.018624 1 Fe fxxx Vector 116 Occ=0.000000D+00 E= 6.967063D+00 MO Center= -4.3D-01, -2.0D-14, 2.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.471490 1 Fe py 13 9.630831 1 Fe py 71 -8.041147 1 Fe fxxy 76 -8.046281 1 Fe fyyy 78 -8.046285 1 Fe fyzz 22 6.884172 1 Fe py 81 -4.910507 1 Fe fxxy 86 -4.860042 1 Fe fyyy 88 -4.860040 1 Fe fyzz 16 1.257590 1 Fe py Vector 117 Occ=0.000000D+00 E= 6.967063D+00 MO Center= -4.3D-01, 3.5D-15, -6.0D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.471490 1 Fe pz 14 9.630831 1 Fe pz 72 -8.041147 1 Fe fxxz 77 -8.046285 1 Fe fyyz 79 -8.046281 1 Fe fzzz 23 6.884172 1 Fe pz 82 -4.910507 1 Fe fxxz 87 -4.860040 1 Fe fyyz 89 -4.860042 1 Fe fzzz 17 1.257590 1 Fe pz Vector 118 Occ=0.000000D+00 E= 7.212900D+00 MO Center= 3.6D-01, -1.7D-15, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 8.990094 1 Fe px 12 7.602023 1 Fe px 70 -6.347264 1 Fe fxxx 73 -6.289269 1 Fe fxyy 75 -6.289269 1 Fe fxzz 21 5.112575 1 Fe px 80 -5.015074 1 Fe fxxx 83 -4.178499 1 Fe fxyy 85 -4.178499 1 Fe fxzz 129 2.280355 2 O s Vector 119 Occ=0.000000D+00 E= 8.504250D+00 MO Center= -4.5D-01, -3.1D-15, -2.3D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.563250 1 Fe fyzz 78 -1.322253 1 Fe fyzz 66 -0.854956 1 Fe fyyy 88 0.519011 1 Fe fyzz 76 0.441053 1 Fe fyyy 86 -0.173134 1 Fe fyyy 98 -0.074627 1 Fe gxyzz 113 0.029003 1 Fe gxyzz Vector 120 Occ=0.000000D+00 E= 8.504250D+00 MO Center= -4.5D-01, -3.7D-15, -2.1D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.563251 1 Fe fyyz 77 -1.322253 1 Fe fyyz 69 -0.854955 1 Fe fzzz 87 0.519011 1 Fe fyyz 79 0.441052 1 Fe fzzz 89 -0.173134 1 Fe fzzz 97 -0.074626 1 Fe gxyyz 112 0.029003 1 Fe gxyyz Vector 121 Occ=0.000000D+00 E= 8.506158D+00 MO Center= -4.5D-01, 5.0D-16, 2.5D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.187218 1 Fe fxyz 74 -2.167326 1 Fe fxyz 84 0.871253 1 Fe fxyz 147 -0.058618 2 O dyz 141 0.039609 2 O dyz 94 -0.028063 1 Fe gxxyz Vector 122 Occ=0.000000D+00 E= 8.506214D+00 MO Center= -4.5D-01, -5.4D-17, -1.9D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093609 1 Fe fxyy 65 -2.093609 1 Fe fxzz 73 -1.083658 1 Fe fxyy 75 1.083658 1 Fe fxzz 83 0.435624 1 Fe fxyy 85 -0.435624 1 Fe fxzz 146 -0.029309 2 O dyy 148 0.029309 2 O dzz Vector 123 Occ=0.000000D+00 E= 8.550349D+00 MO Center= -4.4D-01, -1.0D-15, -1.1D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.649931 1 Fe fxxz 72 -1.417398 1 Fe fxxz 67 -0.666139 1 Fe fyyz 69 -0.664062 1 Fe fzzz 82 0.660096 1 Fe fxxz 77 0.350279 1 Fe fyyz 79 0.349212 1 Fe fzzz 87 -0.173406 1 Fe fyyz 89 -0.172986 1 Fe fzzz 17 0.131593 1 Fe pz Vector 124 Occ=0.000000D+00 E= 8.550349D+00 MO Center= -4.4D-01, -1.1D-15, -8.5D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.649931 1 Fe fxxy 71 -1.417398 1 Fe fxxy 66 -0.664061 1 Fe fyyy 68 -0.666142 1 Fe fyzz 81 0.660096 1 Fe fxxy 76 0.349211 1 Fe fyyy 78 0.350281 1 Fe fyzz 86 -0.172986 1 Fe fyyy 88 -0.173406 1 Fe fyzz 16 0.131593 1 Fe py Vector 125 Occ=0.000000D+00 E= 8.680456D+00 MO Center= -4.1D-01, -1.5D-15, -7.1D-16, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.475505 1 Fe px 18 -4.071855 1 Fe px 63 -1.624057 1 Fe fxyy 65 -1.624057 1 Fe fxzz 60 1.072724 1 Fe fxxx 73 0.980507 1 Fe fxyy 75 0.980507 1 Fe fxzz 133 -0.727381 2 O s 70 -0.617250 1 Fe fxxx 83 -0.474135 1 Fe fxyy Vector 126 Occ=0.000000D+00 E= 9.225900D+00 MO Center= -4.5D-01, 2.0D-15, 1.1D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.384022 1 Fe gxyzz 113 -3.372878 1 Fe gxyzz 96 -2.458378 1 Fe gxyyy 111 1.122672 1 Fe gxyyy 68 0.026167 1 Fe fyzz Vector 127 Occ=0.000000D+00 E= 9.225900D+00 MO Center= -4.5D-01, 2.0D-15, 1.2D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.384022 1 Fe gxyyz 112 -3.372879 1 Fe gxyyz 99 -2.458378 1 Fe gxzzz 114 1.122672 1 Fe gxzzz 67 0.026167 1 Fe fyyz Vector 128 Occ=0.000000D+00 E= 9.236216D+00 MO Center= -4.5D-01, 2.0D-15, 1.5D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480031 1 Fe gyyyz 103 -3.480021 1 Fe gyzzz 116 -1.589799 1 Fe gyyyz 118 1.589794 1 Fe gyzzz Vector 129 Occ=0.000000D+00 E= 9.236232D+00 MO Center= -4.5D-01, 1.9D-15, 1.4D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.220632 1 Fe gyyzz 117 -2.382921 1 Fe gyyzz 100 -0.869712 1 Fe gyyyy 104 -0.869707 1 Fe gzzzz 115 0.398336 1 Fe gyyyy 119 0.398334 1 Fe gzzzz 4 0.039429 1 Fe s Vector 130 Occ=0.000000D+00 E= 9.242062D+00 MO Center= -4.4D-01, 1.4D-15, 1.2D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.947351 1 Fe gxxyy 95 -3.947351 1 Fe gxxzz 108 -1.806768 1 Fe gxxyy 110 1.806768 1 Fe gxxzz 100 -0.657879 1 Fe gyyyy 104 0.657886 1 Fe gzzzz 115 0.306983 1 Fe gyyyy 119 -0.306986 1 Fe gzzzz 146 0.039971 2 O dyy 148 -0.039971 2 O dzz Vector 131 Occ=0.000000D+00 E= 9.242314D+00 MO Center= -4.4D-01, 1.4D-15, 9.9D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.894666 1 Fe gxxyz 109 -3.613535 1 Fe gxxyz 101 -1.315785 1 Fe gyyyz 103 -1.315812 1 Fe gyzzz 116 0.613938 1 Fe gyyyz 118 0.613950 1 Fe gyzzz 147 0.079938 2 O dyz 141 -0.062378 2 O dyz 84 -0.034092 1 Fe fxyz Vector 132 Occ=0.000000D+00 E= 9.353544D+00 MO Center= -4.4D-01, 1.9D-16, 1.3D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.729629 1 Fe gxxxz 97 -2.827380 1 Fe gxyyz 99 -2.835131 1 Fe gxzzz 107 -1.732704 1 Fe gxxxz 112 1.532313 1 Fe gxyyz 114 1.535845 1 Fe gxzzz 20 0.457637 1 Fe pz 17 -0.395547 1 Fe pz 82 -0.378076 1 Fe fxxz 145 -0.324203 2 O dxz Vector 133 Occ=0.000000D+00 E= 9.353544D+00 MO Center= -4.4D-01, 2.0D-15, 1.3D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.729629 1 Fe gxxxy 96 -2.835130 1 Fe gxyyy 98 -2.827382 1 Fe gxyzz 106 -1.732704 1 Fe gxxxy 111 1.535844 1 Fe gxyyy 113 1.532314 1 Fe gxyzz 19 0.457637 1 Fe py 16 -0.395547 1 Fe py 81 -0.378076 1 Fe fxxy 144 -0.324203 2 O dxy Vector 134 Occ=0.000000D+00 E= 9.604282D+00 MO Center= -4.1D-01, 4.9D-16, 4.8D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.597798 1 Fe gxxyy 95 3.597798 1 Fe gxxzz 18 2.810471 1 Fe px 108 -2.606067 1 Fe gxxyy 110 -2.606067 1 Fe gxxzz 15 -1.617281 1 Fe px 36 1.342019 1 Fe dxx 30 1.296561 1 Fe dxx 90 -1.299010 1 Fe gxxxx 129 -1.067255 2 O s Vector 135 Occ=0.000000D+00 E= 1.091391D+01 MO Center= -4.5D-01, 1.2D-14, 9.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.091996 1 Fe s 3 8.069469 1 Fe s 48 7.007325 1 Fe dxx 51 6.944659 1 Fe dyy 53 6.944659 1 Fe dzz 93 -6.287384 1 Fe gxxyy 95 -6.287384 1 Fe gxxzz 102 -6.298835 1 Fe gyyzz 108 -5.584320 1 Fe gxxyy 110 -5.584320 1 Fe gxxzz Vector 136 Occ=0.000000D+00 E= 1.723806D+01 MO Center= 1.5D+00, -4.3D-17, -5.5D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.850877 2 O s 129 5.605609 2 O s 137 -3.281757 2 O dxx 140 -3.293515 2 O dyy 142 -3.293515 2 O dzz 143 -2.595961 2 O dxx 146 -2.583948 2 O dyy 148 -2.583948 2 O dzz 133 -2.305115 2 O s 121 -1.974506 2 O s Vector 137 Occ=0.000000D+00 E= 1.802202D+01 MO Center= -4.5D-01, -1.6D-15, -9.4D-16, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.226809 1 Fe py 13 9.268882 1 Fe py 71 -4.411231 1 Fe fxxy 76 -4.409892 1 Fe fyyy 78 -4.409892 1 Fe fyzz 16 -4.140539 1 Fe py 61 -3.273399 1 Fe fxxy 66 -3.272263 1 Fe fyyy 68 -3.272264 1 Fe fyzz 22 2.537174 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.802202D+01 MO Center= -4.5D-01, 1.7D-16, -2.6D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.226809 1 Fe pz 14 9.268882 1 Fe pz 72 -4.411231 1 Fe fxxz 77 -4.409892 1 Fe fyyz 79 -4.409892 1 Fe fzzz 17 -4.140539 1 Fe pz 62 -3.273399 1 Fe fxxz 67 -3.272264 1 Fe fyyz 69 -3.272263 1 Fe fzzz 23 2.537174 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.809561D+01 MO Center= -4.8D-01, 6.0D-15, -4.9D-15, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.772674 1 Fe px 12 9.493075 1 Fe px 70 -4.532047 1 Fe fxxx 73 -4.515504 1 Fe fxyy 75 -4.515504 1 Fe fxzz 15 -3.815530 1 Fe px 60 -3.238720 1 Fe fxxx 63 -3.240456 1 Fe fxyy 65 -3.240456 1 Fe fxzz 83 -2.768182 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.855642D+01 MO Center= -4.5D-01, 2.1D-15, -8.1D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.000394 1 Fe dyy 35 -9.000392 1 Fe dzz 45 -7.431919 1 Fe dyy 47 7.431918 1 Fe dzz 93 -6.005881 1 Fe gxxyy 95 6.005881 1 Fe gxxzz 100 -6.004945 1 Fe gyyyy 104 6.004945 1 Fe gzzzz 108 -4.791341 1 Fe gxxyy 110 4.791341 1 Fe gxxzz Vector 141 Occ=0.000000D+00 E= 1.855647D+01 MO Center= -4.5D-01, -5.4D-16, 6.4D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.000804 1 Fe dyz 46 -14.863841 1 Fe dyz 94 -12.011786 1 Fe gxxyz 101 -12.009887 1 Fe gyyyz 103 -12.009887 1 Fe gyzzz 109 -9.582685 1 Fe gxxyz 116 -9.588439 1 Fe gyyyz 118 -9.588439 1 Fe gyzzz 40 -2.282435 1 Fe dyz 52 -0.664349 1 Fe dyz Vector 142 Occ=0.000000D+00 E= 1.859700D+01 MO Center= -4.5D-01, 9.7D-18, 3.9D-15, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.140167 1 Fe dxz 44 -14.865877 1 Fe dxz 92 -12.065263 1 Fe gxxxz 97 -12.013226 1 Fe gxyyz 99 -12.013220 1 Fe gxzzz 112 -9.705223 1 Fe gxyyz 114 -9.705224 1 Fe gxzzz 107 -9.619965 1 Fe gxxxz 38 -2.170706 1 Fe dxz 50 -0.723336 1 Fe dxz Vector 143 Occ=0.000000D+00 E= 1.859700D+01 MO Center= -4.5D-01, -7.9D-15, -3.9D-17, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.140167 1 Fe dxy 43 -14.865877 1 Fe dxy 91 -12.065263 1 Fe gxxxy 96 -12.013220 1 Fe gxyyy 98 -12.013226 1 Fe gxyzz 111 -9.705224 1 Fe gxyyy 113 -9.705223 1 Fe gxyzz 106 -9.619965 1 Fe gxxxy 37 -2.170706 1 Fe dxy 49 -0.723336 1 Fe dxy Vector 144 Occ=0.000000D+00 E= 1.890171D+01 MO Center= -4.5D-01, -3.5D-15, 2.4D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.876458 1 Fe s 5 27.306989 1 Fe s 30 -26.135749 1 Fe dxx 33 -26.136258 1 Fe dyy 35 -26.136258 1 Fe dzz 6 18.240441 1 Fe s 7 12.738493 1 Fe s 42 11.368623 1 Fe dxx 45 11.308058 1 Fe dyy 47 11.308058 1 Fe dzz Vector 145 Occ=0.000000D+00 E= 1.905864D+01 MO Center= -3.9D-01, 4.5D-16, -2.6D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 10.360011 1 Fe dxx 42 -8.644083 1 Fe dxx 90 -6.970170 1 Fe gxxxx 102 6.978938 1 Fe gyyzz 18 -6.783759 1 Fe px 33 -5.961593 1 Fe dyy 35 -5.961594 1 Fe dzz 105 -5.820038 1 Fe gxxxx 117 5.809016 1 Fe gyyzz 45 4.139538 1 Fe dyy Vector 146 Occ=0.000000D+00 E= 6.069562D+01 MO Center= -4.5D-01, 1.4D-15, 1.3D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.179368 1 Fe s 30 -44.043284 1 Fe dxx 33 -44.096942 1 Fe dyy 35 -44.096942 1 Fe dzz 5 36.319496 1 Fe s 2 29.174059 1 Fe s 4 -24.404127 1 Fe s 6 20.248016 1 Fe s 7 16.012904 1 Fe s 51 12.128409 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.584620D+01 MO Center= 1.5D+00, -8.2D-18, -9.0D-18, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 5.405267 2 O s 129 5.416843 2 O s 121 -4.293624 2 O s 120 2.701646 2 O s 133 -2.506446 2 O s 143 -2.317560 2 O dxx 140 -2.304426 2 O dyy 142 -2.304426 2 O dzz 137 -2.291638 2 O dxx 146 -2.284425 2 O dyy General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 11.0 434 Grid pruning is: on Number of quadrature shells: 161 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Fe -0.848629 0.000000 0.000000 -0.083011 0.000000 0.000000 2 O 2.758045 0.000000 0.000000 0.083011 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 10.92 | ---------------------------------------- | WALL | 0.04 | 11.76 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -1338.30759368 0.0D+00 0.08301 0.08301 0.00000 0.00000 310.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.90857 0.08301 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 11.0 434 Grid pruning is: on Number of quadrature shells: 161 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 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 3.68D-07 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-10 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -1338.3242814919 1.39D-01 3.36D-02 291.9 2 -1338.3275441127 1.99D-02 6.29D-03 324.6 3 -1338.3276904389 7.71D-03 2.53D-03 365.4 4 -1338.3277152086 3.30D-03 1.04D-03 406.8 5 -1338.3277198957 1.45D-03 4.57D-04 449.5 6 -1338.3277208037 6.41D-04 2.01D-04 484.4 7 -1338.3277209804 2.86D-04 8.82D-05 513.0 Total DFT energy = -1338.327720980385 One electron energy = -1963.273204721461 Coulomb energy = 626.158283869161 Exchange-Corr. energy = -63.572488100073 Nuclear repulsion energy = 62.359687971988 Numeric. integr. density = 33.000004300487 Total iterative time = 227.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.550803D+02 MO Center= -3.8D-01, -3.2D-18, 4.8D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988315 1 Fe s 2 -0.161939 1 Fe s 3 0.041958 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.991130D+01 MO Center= -3.8D-01, 5.1D-16, 1.1D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.974836 1 Fe s 1 0.177682 1 Fe s 5 0.079181 1 Fe s 4 -0.055745 1 Fe s 3 0.048041 1 Fe s 6 0.039439 1 Fe s 7 0.036508 1 Fe s 33 -0.034684 1 Fe dyy 35 -0.034684 1 Fe dzz 30 -0.031922 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.585365D+01 MO Center= -3.8D-01, -4.5D-16, -1.9D-18, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.000219 1 Fe py 16 -0.072109 1 Fe py 19 0.060042 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.585365D+01 MO Center= -3.8D-01, -1.2D-17, -1.0D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.000219 1 Fe pz 17 -0.072109 1 Fe pz 20 0.060042 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.582944D+01 MO Center= -3.8D-01, -1.8D-17, 1.2D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000060 1 Fe px 15 -0.067651 1 Fe px 18 0.053542 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.906380D+01 MO Center= 1.4D+00, -3.6D-17, 1.2D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.552900 2 O s 121 0.462052 2 O s 129 0.036364 2 O s 125 0.025485 2 O s Vector 7 Occ=1.000000D+00 E=-3.704653D+00 MO Center= -3.8D-01, -5.2D-15, 6.0D-15, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.837315 1 Fe s 4 -0.239091 1 Fe s 6 -0.083741 1 Fe s 33 0.076169 1 Fe dyy 35 0.076169 1 Fe dzz 5 0.057023 1 Fe s 30 0.054544 1 Fe dxx 2 -0.050247 1 Fe s 48 0.042292 1 Fe dxx 51 0.039563 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.533341D+00 MO Center= -3.8D-01, 2.7D-15, 1.4D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.009322 1 Fe py 19 0.216802 1 Fe py 16 -0.208249 1 Fe py 22 -0.029750 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.533341D+00 MO Center= -3.8D-01, -2.9D-15, -4.7D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.009322 1 Fe pz 20 0.216802 1 Fe pz 17 -0.208249 1 Fe pz 23 -0.029750 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.487446D+00 MO Center= -3.7D-01, -3.0D-15, 8.5D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.005684 1 Fe px 18 0.246243 1 Fe px 15 -0.236491 1 Fe px 21 -0.035103 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.108924D+00 MO Center= 1.3D+00, -6.1D-14, -1.6D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.613178 2 O s 129 0.385217 2 O s 121 -0.197834 2 O s 18 0.141626 1 Fe px 120 -0.129395 2 O s 30 0.108178 1 Fe dxx 15 -0.097727 1 Fe px 12 -0.074650 1 Fe px 3 -0.056143 1 Fe s 126 -0.046550 2 O px Vector 12 Occ=1.000000D+00 E=-6.341999D-01 MO Center= 3.8D-01, -1.3D-14, -8.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.767782 1 Fe dxx 33 -0.353795 1 Fe dyy 35 -0.353795 1 Fe dzz 126 -0.272143 2 O px 122 -0.186624 2 O px 130 -0.182876 2 O px 18 0.181549 1 Fe px 129 -0.146784 2 O s 15 -0.138084 1 Fe px 125 -0.123349 2 O s Vector 13 Occ=1.000000D+00 E=-6.319934D-01 MO Center= -3.8D-01, 1.2D-14, 6.4D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.670600 1 Fe dyz 52 0.079291 1 Fe dyz 46 0.043878 1 Fe dyz 116 0.033533 1 Fe gyyyz 118 0.033533 1 Fe gyzzz 40 -0.028208 1 Fe dyz Vector 14 Occ=1.000000D+00 E=-6.319930D-01 MO Center= -3.8D-01, 5.4D-15, 9.6D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.835301 1 Fe dyy 35 -0.835301 1 Fe dzz 51 0.039644 1 Fe dyy 53 -0.039644 1 Fe dzz Vector 15 Occ=1.000000D+00 E=-6.200058D-01 MO Center= 1.1D-01, 7.2D-14, -1.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.404088 1 Fe dxy 127 0.230087 2 O py 131 0.181853 2 O py 123 0.156857 2 O py 49 0.086871 1 Fe dxy 19 0.049182 1 Fe py 43 0.046979 1 Fe dxy 144 -0.027962 2 O dxy 16 -0.027132 1 Fe py Vector 16 Occ=1.000000D+00 E=-6.200058D-01 MO Center= 1.1D-01, -1.7D-14, 4.3D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.404088 1 Fe dxz 128 0.230087 2 O pz 132 0.181853 2 O pz 124 0.156857 2 O pz 50 0.086871 1 Fe dxz 20 0.049182 1 Fe pz 44 0.046979 1 Fe dxz 145 -0.027962 2 O dxz 17 -0.027132 1 Fe pz Vector 17 Occ=1.000000D+00 E=-5.253985D-01 MO Center= 8.1D-01, 5.6D-15, 1.6D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.920495 1 Fe dxz 128 -0.398005 2 O pz 132 -0.336504 2 O pz 124 -0.272905 2 O pz 20 -0.102365 1 Fe pz 82 -0.045276 1 Fe fxxz 38 -0.040580 1 Fe dxz 14 0.035862 1 Fe pz 50 0.034917 1 Fe dxz 112 0.032401 1 Fe gxyyz Vector 18 Occ=1.000000D+00 E=-5.253985D-01 MO Center= 8.1D-01, -3.4D-14, 4.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.920495 1 Fe dxy 127 -0.398005 2 O py 131 -0.336504 2 O py 123 -0.272905 2 O py 19 -0.102365 1 Fe py 81 -0.045276 1 Fe fxxy 37 -0.040580 1 Fe dxy 13 0.035862 1 Fe py 49 0.034917 1 Fe dxy 111 0.032401 1 Fe gxyyy Vector 19 Occ=1.000000D+00 E=-5.229258D-01 MO Center= 4.0D-01, 4.0D-13, 1.8D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.473090 1 Fe dxx 33 -0.327067 1 Fe dyy 35 -0.327067 1 Fe dzz 126 0.294497 2 O px 130 0.230010 2 O px 122 0.203748 2 O px 18 -0.167112 1 Fe px 3 0.164568 1 Fe s 4 -0.161465 1 Fe s 15 0.130757 1 Fe px Vector 20 Occ=0.000000D+00 E=-4.045151D-01 MO Center= -7.5D-01, -2.5D-13, -2.2D-13, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.282007 1 Fe s 5 0.277815 1 Fe s 30 0.269969 1 Fe dxx 18 -0.221861 1 Fe px 126 0.201160 2 O px 6 -0.188917 1 Fe s 130 0.167485 2 O px 122 0.137191 2 O px 3 -0.110483 1 Fe s 15 -0.110509 1 Fe px Vector 21 Occ=0.000000D+00 E=-2.615167D-01 MO Center= -5.3D-01, 2.2D-14, -1.3D-13, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.962811 1 Fe py 25 0.290354 1 Fe py 31 0.126186 1 Fe dxy 19 -0.125310 1 Fe py 127 -0.122163 2 O py 131 -0.114920 2 O py 49 -0.104807 1 Fe dxy 123 -0.083361 2 O py 37 -0.063442 1 Fe dxy 135 -0.058116 2 O py Vector 22 Occ=0.000000D+00 E=-2.615167D-01 MO Center= -5.3D-01, -1.4D-13, 6.6D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.962811 1 Fe pz 26 0.290354 1 Fe pz 32 0.126186 1 Fe dxz 20 -0.125310 1 Fe pz 128 -0.122163 2 O pz 132 -0.114920 2 O pz 50 -0.104807 1 Fe dxz 124 -0.083361 2 O pz 38 -0.063442 1 Fe dxz 136 -0.058116 2 O pz Vector 23 Occ=0.000000D+00 E=-1.720765D-01 MO Center= -1.5D-01, -8.7D-13, -9.0D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.061049 1 Fe px 24 0.576957 1 Fe px 18 -0.503056 1 Fe px 7 0.352371 1 Fe s 129 -0.254599 2 O s 30 0.185819 1 Fe dxx 125 -0.185697 2 O s 48 -0.138144 1 Fe dxx 133 -0.130346 2 O s 51 0.111453 1 Fe dyy Vector 24 Occ=0.000000D+00 E=-1.196507D-01 MO Center= -1.7D+00, -2.4D-12, -2.3D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.737453 1 Fe s 5 -0.472729 1 Fe s 7 0.409094 1 Fe s 6 0.306841 1 Fe s 4 -0.288234 1 Fe s 24 -0.236640 1 Fe px 18 0.180970 1 Fe px 27 -0.161689 1 Fe px 15 -0.104234 1 Fe px 133 0.096061 2 O s Vector 25 Occ=0.000000D+00 E=-9.287890D-02 MO Center= -3.8D-01, -4.0D-12, -4.0D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.631026 1 Fe dyy 59 -0.631026 1 Fe dzz 51 0.320356 1 Fe dyy 53 -0.320356 1 Fe dzz 33 -0.115104 1 Fe dyy 35 0.115104 1 Fe dzz 39 0.044942 1 Fe dyy 41 -0.044942 1 Fe dzz Vector 26 Occ=0.000000D+00 E=-9.287870D-02 MO Center= -3.8D-01, -3.9D-12, -4.1D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.262057 1 Fe dyz 52 0.640702 1 Fe dyz 34 -0.230184 1 Fe dyz 40 0.089901 1 Fe dyz 84 -0.025875 1 Fe fxyz Vector 27 Occ=0.000000D+00 E=-8.244254D-02 MO Center= 2.8D-01, 5.3D-12, 4.0D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.884266 1 Fe py 16 -0.774983 1 Fe py 55 0.320831 1 Fe dxy 19 0.256143 1 Fe py 25 0.178729 1 Fe py 49 0.148938 1 Fe dxy 13 -0.062658 1 Fe py 31 -0.060816 1 Fe dxy 135 0.055286 2 O py Vector 28 Occ=0.000000D+00 E=-8.244254D-02 MO Center= 2.8D-01, 3.9D-12, 4.9D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.884266 1 Fe pz 17 -0.774983 1 Fe pz 56 0.320831 1 Fe dxz 20 0.256143 1 Fe pz 26 0.178729 1 Fe pz 50 0.148938 1 Fe dxz 14 -0.062658 1 Fe pz 32 -0.060816 1 Fe dxz 136 0.055286 2 O pz Vector 29 Occ=0.000000D+00 E=-7.829078D-02 MO Center= -1.2D+00, -2.3D-13, -5.0D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.495884 1 Fe dxz 50 0.524313 1 Fe dxz 17 0.421322 1 Fe pz 29 -0.300195 1 Fe pz 32 -0.181211 1 Fe dxz 136 -0.174479 2 O pz 20 -0.126098 1 Fe pz 26 0.110071 1 Fe pz 128 -0.101945 2 O pz 132 -0.094171 2 O pz Vector 30 Occ=0.000000D+00 E=-7.829078D-02 MO Center= -1.2D+00, -5.1D-12, -1.7D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.495884 1 Fe dxy 49 0.524313 1 Fe dxy 16 0.421322 1 Fe py 28 -0.300195 1 Fe py 31 -0.181211 1 Fe dxy 135 -0.174479 2 O py 19 -0.126098 1 Fe py 25 0.110071 1 Fe py 127 -0.101945 2 O py 131 -0.094171 2 O py Vector 31 Occ=0.000000D+00 E=-7.443787D-02 MO Center= 1.8D+00, 5.4D-12, 5.4D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.650686 1 Fe px 54 0.589311 1 Fe dxx 8 0.478152 1 Fe s 57 -0.429161 1 Fe dyy 59 -0.429161 1 Fe dzz 133 -0.312376 2 O s 48 0.235628 1 Fe dxx 129 -0.220120 2 O s 15 -0.207447 1 Fe px 51 -0.188882 1 Fe dyy Vector 32 Occ=0.000000D+00 E=-5.335992D-02 MO Center= -1.4D+00, 6.2D-13, 8.9D-13, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.326884 1 Fe px 24 1.131689 1 Fe px 27 -1.114644 1 Fe px 133 -1.038259 2 O s 7 0.786859 1 Fe s 18 -0.759151 1 Fe px 54 0.724197 1 Fe dxx 57 -0.509429 1 Fe dyy 59 -0.509429 1 Fe dzz 8 -0.200591 1 Fe s Vector 33 Occ=0.000000D+00 E=-4.077683D-02 MO Center= -1.6D+00, -1.2D-12, -1.2D-12, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.813245 1 Fe s 54 -1.796819 1 Fe dxx 57 -1.642202 1 Fe dyy 59 -1.642202 1 Fe dzz 15 0.965411 1 Fe px 133 -0.774739 2 O s 18 -0.718151 1 Fe px 51 -0.529838 1 Fe dyy 53 -0.529838 1 Fe dzz 24 0.460475 1 Fe px Vector 34 Occ=0.000000D+00 E= 2.465615D-03 MO Center= -3.5D-01, 9.1D-13, 7.9D-14, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.587390 1 Fe py 25 -2.393502 1 Fe py 28 1.442747 1 Fe py 19 -0.755582 1 Fe py 13 0.427903 1 Fe py 86 -0.306091 1 Fe fyyy 88 -0.306094 1 Fe fyzz 81 -0.296594 1 Fe fxxy 71 -0.100996 1 Fe fxxy 55 0.099750 1 Fe dxy Vector 35 Occ=0.000000D+00 E= 2.465615D-03 MO Center= -3.5D-01, 9.9D-14, 1.1D-12, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.587390 1 Fe pz 26 -2.393502 1 Fe pz 29 1.442747 1 Fe pz 20 -0.755582 1 Fe pz 14 0.427903 1 Fe pz 87 -0.306094 1 Fe fyyz 89 -0.306091 1 Fe fzzz 82 -0.296594 1 Fe fxxz 72 -0.100996 1 Fe fxxz 56 0.099750 1 Fe dxz Vector 36 Occ=0.000000D+00 E= 2.921276D-02 MO Center= 4.1D-01, 2.2D-13, 2.1D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.491432 1 Fe px 133 -1.591865 2 O s 8 -1.445517 1 Fe s 48 1.333468 1 Fe dxx 27 -1.167999 1 Fe px 57 0.967081 1 Fe dyy 59 0.967081 1 Fe dzz 15 -0.904903 1 Fe px 7 -0.656596 1 Fe s 134 0.481290 2 O px Vector 37 Occ=0.000000D+00 E= 5.067555D-02 MO Center= -3.8D-01, 7.6D-14, 1.0D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.107861 1 Fe dyz 58 -1.764548 1 Fe dyz 34 -0.558580 1 Fe dyz 116 0.101337 1 Fe gyyyz 118 0.101337 1 Fe gyzzz 109 0.100491 1 Fe gxxyz 40 -0.072928 1 Fe dyz 84 -0.044856 1 Fe fxyz 147 0.027257 2 O dyz Vector 38 Occ=0.000000D+00 E= 5.067604D-02 MO Center= -3.8D-01, 8.1D-14, 9.7D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.053936 1 Fe dyy 53 -1.053936 1 Fe dzz 57 -0.882277 1 Fe dyy 59 0.882277 1 Fe dzz 33 -0.279307 1 Fe dyy 35 0.279307 1 Fe dzz 115 0.050679 1 Fe gyyyy 119 -0.050679 1 Fe gzzzz 108 0.050254 1 Fe gxxyy 110 -0.050254 1 Fe gxxzz Vector 39 Occ=0.000000D+00 E= 6.602537D-02 MO Center= 3.1D-01, -2.5D-13, -6.8D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.341515 1 Fe s 8 3.960962 1 Fe s 57 -3.347700 1 Fe dyy 59 -3.347700 1 Fe dzz 54 -2.913414 1 Fe dxx 51 -2.011073 1 Fe dyy 53 -2.011073 1 Fe dzz 5 -1.827662 1 Fe s 134 -1.269003 2 O px 6 1.129474 1 Fe s Vector 40 Occ=0.000000D+00 E= 6.789683D-02 MO Center= -2.6D-01, 2.5D-13, -1.2D-14, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.642191 1 Fe dxy 55 -1.317363 1 Fe dxy 16 0.691603 1 Fe py 31 -0.654579 1 Fe dxy 135 -0.570140 2 O py 19 -0.379335 1 Fe py 25 0.250618 1 Fe py 37 -0.172253 1 Fe dxy 131 -0.165065 2 O py 111 0.136290 1 Fe gxyyy Vector 41 Occ=0.000000D+00 E= 6.789683D-02 MO Center= -2.6D-01, -1.5D-14, 7.6D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.642191 1 Fe dxz 56 -1.317363 1 Fe dxz 17 0.691603 1 Fe pz 32 -0.654579 1 Fe dxz 136 -0.570140 2 O pz 20 -0.379335 1 Fe pz 26 0.250618 1 Fe pz 38 -0.172253 1 Fe dxz 132 -0.165065 2 O pz 112 0.136290 1 Fe gxyyz Vector 42 Occ=0.000000D+00 E= 8.255189D-02 MO Center= 3.6D-01, -2.1D-12, -2.1D-12, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.614609 1 Fe s 15 6.171939 1 Fe px 133 -4.082758 2 O s 18 -3.954141 1 Fe px 8 3.808645 1 Fe s 54 -3.565101 1 Fe dxx 134 3.186452 2 O px 57 -3.131092 1 Fe dyy 59 -3.131092 1 Fe dzz 51 -0.827393 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 8.552738D-02 MO Center= 1.1D+00, 1.5D-13, 2.2D-12, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.435093 2 O pz 56 -1.458549 1 Fe dxz 17 -1.341511 1 Fe pz 26 -1.199513 1 Fe pz 50 -0.829260 1 Fe dxz 20 0.710720 1 Fe pz 132 -0.431280 2 O pz 14 -0.213165 1 Fe pz 29 0.206934 1 Fe pz 82 0.205069 1 Fe fxxz Vector 44 Occ=0.000000D+00 E= 8.552738D-02 MO Center= 1.1D+00, 2.2D-12, 1.5D-13, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.435093 2 O py 55 -1.458549 1 Fe dxy 16 -1.341511 1 Fe py 25 -1.199513 1 Fe py 49 -0.829260 1 Fe dxy 19 0.710720 1 Fe py 131 -0.431280 2 O py 13 -0.213165 1 Fe py 28 0.206934 1 Fe py 81 0.205069 1 Fe fxxy Vector 45 Occ=0.000000D+00 E= 1.189945D-01 MO Center= 1.9D-01, 5.3D-13, 3.9D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.725905 1 Fe px 133 2.892092 2 O s 129 -2.606169 2 O s 18 -2.306933 1 Fe px 24 -2.215222 1 Fe px 7 -1.570303 1 Fe s 54 -1.282253 1 Fe dxx 48 1.054860 1 Fe dxx 5 0.770606 1 Fe s 51 -0.566591 1 Fe dyy Vector 46 Occ=0.000000D+00 E= 2.435046D-01 MO Center= 4.9D-01, -3.3D-13, -3.1D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 23.696355 1 Fe px 133 -16.608065 2 O s 18 -15.041032 1 Fe px 7 8.185730 1 Fe s 134 5.769028 2 O px 5 4.316436 1 Fe s 48 4.220290 1 Fe dxx 4 3.445301 1 Fe s 24 2.738605 1 Fe px 12 2.676196 1 Fe px Vector 47 Occ=0.000000D+00 E= 3.267060D-01 MO Center= -3.7D-01, -6.9D-12, 2.2D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.932933 1 Fe py 19 -3.844080 1 Fe py 81 -2.428830 1 Fe fxxy 86 -2.326996 1 Fe fyyy 88 -2.326983 1 Fe fyzz 25 -2.145396 1 Fe py 13 1.750445 1 Fe py 28 0.673381 1 Fe py 76 -0.607341 1 Fe fyyy 78 -0.607342 1 Fe fyzz Vector 48 Occ=0.000000D+00 E= 3.267060D-01 MO Center= -3.7D-01, -1.6D-16, -4.7D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.932933 1 Fe pz 20 -3.844080 1 Fe pz 82 -2.428830 1 Fe fxxz 87 -2.326983 1 Fe fyyz 89 -2.326996 1 Fe fzzz 26 -2.145396 1 Fe pz 14 1.750445 1 Fe pz 29 0.673381 1 Fe pz 77 -0.607342 1 Fe fyyz 79 -0.607341 1 Fe fzzz Vector 49 Occ=0.000000D+00 E= 3.297349D-01 MO Center= -7.5D-01, 7.2D-12, 5.0D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 19.870491 1 Fe s 48 -6.134688 1 Fe dxx 51 -5.772759 1 Fe dyy 53 -5.772759 1 Fe dzz 57 -5.229778 1 Fe dyy 59 -5.229778 1 Fe dzz 54 -5.021502 1 Fe dxx 8 4.130595 1 Fe s 3 -1.593344 1 Fe s 33 -1.498165 1 Fe dyy Vector 50 Occ=0.000000D+00 E= 4.268652D-01 MO Center= 3.1D-01, -3.6D-14, -2.1D-14, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 26.591984 1 Fe px 18 -15.739036 1 Fe px 133 -10.611908 2 O s 134 4.855054 2 O px 48 4.657781 1 Fe dxx 12 3.522975 1 Fe px 80 -3.326644 1 Fe fxxx 5 3.126998 1 Fe s 83 -2.791919 1 Fe fxyy 85 -2.791919 1 Fe fxzz Vector 51 Occ=0.000000D+00 E= 4.941640D-01 MO Center= -3.0D-01, -2.2D-14, -1.5D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.900232 1 Fe fxyy 85 -1.900232 1 Fe fxzz 39 -0.116642 1 Fe dyy 41 0.116642 1 Fe dzz 146 0.113961 2 O dyy 148 -0.113961 2 O dzz 33 -0.082908 1 Fe dyy 35 0.082908 1 Fe dzz 73 -0.075239 1 Fe fxyy 75 0.075239 1 Fe fxzz Vector 52 Occ=0.000000D+00 E= 4.941646D-01 MO Center= -3.0D-01, -2.5D-14, -1.5D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.800474 1 Fe fxyz 40 -0.233032 1 Fe dyz 147 0.227924 2 O dyz 34 -0.165605 1 Fe dyz 74 -0.150478 1 Fe fxyz 52 0.108907 1 Fe dyz 64 0.082174 1 Fe fxyz 116 0.074872 1 Fe gyyyz 118 0.074872 1 Fe gyzzz 109 0.072523 1 Fe gxxyz Vector 53 Occ=0.000000D+00 E= 5.154857D-01 MO Center= -3.8D-01, -5.9D-14, -4.2D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.409647 1 Fe fyzz 86 -0.803095 1 Fe fyyy 78 -0.076932 1 Fe fyzz 68 0.052584 1 Fe fyzz 113 -0.036406 1 Fe gxyzz 87 0.031586 1 Fe fyyz 76 0.025694 1 Fe fyyy Vector 54 Occ=0.000000D+00 E= 5.154857D-01 MO Center= -3.8D-01, -6.1D-14, -4.5D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.409647 1 Fe fyyz 89 -0.803095 1 Fe fzzz 77 -0.076932 1 Fe fyyz 67 0.052584 1 Fe fyyz 112 -0.036406 1 Fe gxyyz 88 -0.031586 1 Fe fyzz 79 0.025694 1 Fe fzzz Vector 55 Occ=0.000000D+00 E= 5.914157D-01 MO Center= 3.7D-02, 4.0D-14, -2.4D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.221683 1 Fe dxz 32 2.385864 1 Fe dxz 50 -1.499585 1 Fe dxz 82 1.408263 1 Fe fxxz 107 -1.131721 1 Fe gxxxz 112 -1.078361 1 Fe gxyyz 114 -1.078364 1 Fe gxzzz 44 0.659554 1 Fe dxz 56 0.502330 1 Fe dxz 87 -0.423225 1 Fe fyyz Vector 56 Occ=0.000000D+00 E= 5.914157D-01 MO Center= 3.7D-02, -9.5D-15, -2.6D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.221683 1 Fe dxy 31 2.385864 1 Fe dxy 49 -1.499585 1 Fe dxy 81 1.408263 1 Fe fxxy 106 -1.131721 1 Fe gxxxy 111 -1.078364 1 Fe gxyyy 113 -1.078361 1 Fe gxyzz 43 0.659554 1 Fe dxy 55 0.502330 1 Fe dxy 86 -0.423159 1 Fe fyyy Vector 57 Occ=0.000000D+00 E= 5.995336D-01 MO Center= -3.6D-01, 1.3D-13, 1.3D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.067015 1 Fe dyy 41 -2.067015 1 Fe dzz 33 1.555785 1 Fe dyy 35 -1.555785 1 Fe dzz 51 -1.083656 1 Fe dyy 53 1.083656 1 Fe dzz 108 -0.703987 1 Fe gxxyy 110 0.703987 1 Fe gxxzz 115 -0.699550 1 Fe gyyyy 119 0.699550 1 Fe gzzzz Vector 58 Occ=0.000000D+00 E= 5.995460D-01 MO Center= -3.6D-01, 1.2D-13, 1.2D-13, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.134020 1 Fe dyz 34 3.111569 1 Fe dyz 52 -2.167320 1 Fe dyz 109 -1.407959 1 Fe gxxyz 116 -1.399091 1 Fe gyyyz 118 -1.399091 1 Fe gyzzz 46 0.844432 1 Fe dyz 58 0.761507 1 Fe dyz 101 -0.372368 1 Fe gyyyz 103 -0.372368 1 Fe gyzzz Vector 59 Occ=0.000000D+00 E= 6.276549D-01 MO Center= -6.5D-01, 1.5D-13, 3.2D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.552153 1 Fe dxy 81 -2.139961 1 Fe fxxy 49 -2.077321 1 Fe dxy 31 1.942611 1 Fe dxy 16 -1.627793 1 Fe py 19 1.142321 1 Fe py 111 -0.876133 1 Fe gxyyy 113 -0.876138 1 Fe gxyzz 106 -0.841204 1 Fe gxxxy 86 0.678763 1 Fe fyyy Vector 60 Occ=0.000000D+00 E= 6.276549D-01 MO Center= -6.5D-01, 4.2D-14, 1.4D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.552153 1 Fe dxz 82 -2.139961 1 Fe fxxz 50 -2.077321 1 Fe dxz 32 1.942611 1 Fe dxz 17 -1.627793 1 Fe pz 20 1.142321 1 Fe pz 112 -0.876138 1 Fe gxyyz 114 -0.876134 1 Fe gxzzz 107 -0.841204 1 Fe gxxxz 87 0.678727 1 Fe fyyz Vector 61 Occ=0.000000D+00 E= 6.826296D-01 MO Center= -6.0D-01, 4.2D-14, 5.0D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 20.318326 1 Fe px 18 -14.179765 1 Fe px 133 -6.779349 2 O s 5 5.060996 1 Fe s 129 -4.778973 2 O s 7 3.882106 1 Fe s 36 -3.538368 1 Fe dxx 4 3.184656 1 Fe s 6 -3.076116 1 Fe s 48 3.073003 1 Fe dxx Vector 62 Occ=0.000000D+00 E= 7.941944D-01 MO Center= 1.7D+00, 4.3D-14, 3.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.667821 2 O s 129 4.441298 2 O s 15 -4.370276 1 Fe px 7 4.026733 1 Fe s 130 -4.033966 2 O px 48 -3.496729 1 Fe dxx 36 -3.256102 1 Fe dxx 30 -3.221271 1 Fe dxx 12 -1.793245 1 Fe px 54 -1.365782 1 Fe dxx Vector 63 Occ=0.000000D+00 E= 8.313939D-01 MO Center= 1.1D+00, -2.4D-12, 4.0D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 15.361785 1 Fe px 18 -11.784919 1 Fe px 133 -11.327905 2 O s 129 7.641098 2 O s 7 4.542338 1 Fe s 134 2.754473 2 O px 125 -2.674573 2 O s 24 2.126873 1 Fe px 48 1.990166 1 Fe dxx 5 1.771781 1 Fe s Vector 64 Occ=0.000000D+00 E= 8.433749D-01 MO Center= 1.5D+00, 4.5D-15, -3.2D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 2.105609 2 O pz 136 -1.557213 2 O pz 20 1.037587 1 Fe pz 82 -0.958774 1 Fe fxxz 17 -0.868651 1 Fe pz 38 -0.795533 1 Fe dxz 128 -0.782504 2 O pz 32 -0.702589 1 Fe dxz 56 0.649164 1 Fe dxz 26 0.601784 1 Fe pz Vector 65 Occ=0.000000D+00 E= 8.433749D-01 MO Center= 1.5D+00, 2.4D-12, 1.5D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.105609 2 O py 135 -1.557213 2 O py 19 1.037587 1 Fe py 81 -0.958774 1 Fe fxxy 16 -0.868651 1 Fe py 37 -0.795533 1 Fe dxy 127 -0.782504 2 O py 31 -0.702589 1 Fe dxy 55 0.649164 1 Fe dxy 25 0.601784 1 Fe py Vector 66 Occ=0.000000D+00 E= 8.773965D-01 MO Center= -4.9D-01, 1.9D-14, -1.7D-13, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 19.302090 1 Fe s 15 -11.323717 1 Fe px 5 9.821057 1 Fe s 48 -9.581029 1 Fe dxx 18 9.119871 1 Fe px 39 -8.682479 1 Fe dyy 41 -8.682479 1 Fe dzz 51 -8.112924 1 Fe dyy 53 -8.112924 1 Fe dzz 36 -7.514544 1 Fe dxx Vector 67 Occ=0.000000D+00 E= 1.062088D+00 MO Center= 1.2D-01, 2.0D-14, 2.2D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.402509 1 Fe px 5 4.148387 1 Fe s 129 -4.120827 2 O s 133 -3.523188 2 O s 83 -3.399116 1 Fe fxyy 85 -3.399116 1 Fe fxzz 39 -3.090312 1 Fe dyy 41 -3.090312 1 Fe dzz 6 -2.528725 1 Fe s 4 2.501048 1 Fe s Vector 68 Occ=0.000000D+00 E= 1.183497D+00 MO Center= -3.9D-01, -2.5D-14, -1.1D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 32.777647 1 Fe py 16 -23.452210 1 Fe py 86 -5.272978 1 Fe fyyy 88 -5.272958 1 Fe fyzz 81 -5.214189 1 Fe fxxy 13 2.363648 1 Fe py 22 -1.467664 1 Fe py 25 -1.256288 1 Fe py 71 -1.143167 1 Fe fxxy 76 -1.134614 1 Fe fyyy Vector 69 Occ=0.000000D+00 E= 1.183497D+00 MO Center= -3.9D-01, -2.1D-14, 1.1D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 32.777647 1 Fe pz 17 -23.452210 1 Fe pz 87 -5.272958 1 Fe fyyz 89 -5.272978 1 Fe fzzz 82 -5.214189 1 Fe fxxz 14 2.363648 1 Fe pz 23 -1.467664 1 Fe pz 26 -1.256288 1 Fe pz 72 -1.143167 1 Fe fxxz 77 -1.134593 1 Fe fyyz Vector 70 Occ=0.000000D+00 E= 1.234394D+00 MO Center= 1.2D+00, -6.8D-15, -1.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.865344 2 O dyy 148 -0.865344 2 O dzz 83 -0.630212 1 Fe fxyy 85 0.630212 1 Fe fxzz 108 0.246444 1 Fe gxxyy 110 -0.246444 1 Fe gxxzz 39 -0.083631 1 Fe dyy 41 0.083631 1 Fe dzz 51 -0.076578 1 Fe dyy 53 0.076578 1 Fe dzz Vector 71 Occ=0.000000D+00 E= 1.234394D+00 MO Center= 1.2D+00, -8.0D-15, -1.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 1.730688 2 O dyz 84 -1.260425 1 Fe fxyz 109 0.492896 1 Fe gxxyz 40 -0.167266 1 Fe dyz 52 -0.153157 1 Fe dyz 74 -0.136663 1 Fe fxyz 34 -0.082686 1 Fe dyz 94 -0.064855 1 Fe gxxyz 116 -0.059902 1 Fe gyyyz 118 -0.059902 1 Fe gyzzz Vector 72 Occ=0.000000D+00 E= 1.291529D+00 MO Center= -1.8D-01, 4.9D-15, -4.1D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 23.753482 1 Fe px 15 -11.109342 1 Fe px 80 -7.727206 1 Fe fxxx 133 -7.167045 2 O s 83 -5.778416 1 Fe fxyy 85 -5.778416 1 Fe fxzz 129 4.288243 2 O s 12 3.218190 1 Fe px 48 3.063123 1 Fe dxx 134 2.965108 2 O px Vector 73 Occ=0.000000D+00 E= 1.595688D+00 MO Center= 9.1D-01, 6.3D-15, 2.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 2.448255 1 Fe fxxz 145 1.997319 2 O dxz 20 -1.950589 1 Fe pz 38 1.871818 1 Fe dxz 32 1.579719 1 Fe dxz 17 1.543673 1 Fe pz 107 -1.086973 1 Fe gxxxz 132 -0.907609 2 O pz 44 0.435444 1 Fe dxz 72 -0.294067 1 Fe fxxz Vector 74 Occ=0.000000D+00 E= 1.595688D+00 MO Center= 9.1D-01, 1.3D-14, 3.8D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.448255 1 Fe fxxy 144 1.997319 2 O dxy 19 -1.950589 1 Fe py 37 1.871818 1 Fe dxy 31 1.579719 1 Fe dxy 16 1.543673 1 Fe py 106 -1.086973 1 Fe gxxxy 131 -0.907609 2 O py 43 0.435444 1 Fe dxy 71 -0.294067 1 Fe fxxy Vector 75 Occ=0.000000D+00 E= 1.925309D+00 MO Center= 5.1D-01, -2.4D-14, 5.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.571807 1 Fe px 36 9.026897 1 Fe dxx 30 8.913750 1 Fe dxx 15 -7.787170 1 Fe px 129 -6.434200 2 O s 7 -5.651231 1 Fe s 5 -3.749720 1 Fe s 130 3.723353 2 O px 48 3.390999 1 Fe dxx 83 -2.475947 1 Fe fxyy Vector 76 Occ=0.000000D+00 E= 2.029682D+00 MO Center= -3.2D-01, 8.5D-14, 3.0D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 14.276794 1 Fe s 7 11.624197 1 Fe s 39 -11.681393 1 Fe dyy 41 -11.681392 1 Fe dzz 33 -10.517317 1 Fe dyy 35 -10.517317 1 Fe dzz 36 -9.273216 1 Fe dxx 30 -8.181969 1 Fe dxx 18 7.116208 1 Fe px 6 -6.880826 1 Fe s Vector 77 Occ=0.000000D+00 E= 2.107924D+00 MO Center= -4.6D-01, -1.6D-13, -1.5D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.081001 1 Fe dyz 40 3.813921 1 Fe dyz 116 -3.614823 1 Fe gyyyz 118 -3.614823 1 Fe gyzzz 109 -3.567564 1 Fe gxxyz 52 -1.167522 1 Fe dyz 46 0.859045 1 Fe dyz 74 0.677718 1 Fe fxyz 94 -0.656301 1 Fe gxxyz 101 -0.650153 1 Fe gyyyz Vector 78 Occ=0.000000D+00 E= 2.107925D+00 MO Center= -4.6D-01, -1.7D-13, -1.4D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.540457 1 Fe dyy 35 -2.540457 1 Fe dzz 39 1.906932 1 Fe dyy 41 -1.906933 1 Fe dzz 115 -1.807380 1 Fe gyyyy 119 1.807380 1 Fe gzzzz 108 -1.783779 1 Fe gxxyy 110 1.783779 1 Fe gxxzz 51 -0.583747 1 Fe dyy 53 0.583747 1 Fe dzz Vector 79 Occ=0.000000D+00 E= 2.144023D+00 MO Center= -3.9D-01, -3.9D-14, -2.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.375563 1 Fe dxy 37 4.118417 1 Fe dxy 106 -3.914895 1 Fe gxxxy 111 -3.637368 1 Fe gxyyy 113 -3.637357 1 Fe gxyzz 49 -1.317369 1 Fe dxy 19 -1.138012 1 Fe py 43 0.930542 1 Fe dxy 16 0.781686 1 Fe py 96 -0.691610 1 Fe gxyyy Vector 80 Occ=0.000000D+00 E= 2.144023D+00 MO Center= -3.9D-01, -5.7D-14, -2.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 5.375563 1 Fe dxz 38 4.118417 1 Fe dxz 107 -3.914895 1 Fe gxxxz 112 -3.637357 1 Fe gxyyz 114 -3.637368 1 Fe gxzzz 50 -1.317369 1 Fe dxz 20 -1.138012 1 Fe pz 44 0.930542 1 Fe dxz 17 0.781686 1 Fe pz 97 -0.691611 1 Fe gxyyz Vector 81 Occ=0.000000D+00 E= 2.201980D+00 MO Center= -3.9D-01, 1.6D-13, 1.4D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.751314 1 Fe fyzz 88 -1.474463 1 Fe fyzz 76 -0.917121 1 Fe fyyy 86 0.491460 1 Fe fyyy 77 -0.180948 1 Fe fyyz 68 0.155099 1 Fe fyzz 113 -0.155101 1 Fe gxyzz 87 0.096972 1 Fe fyyz 79 0.060317 1 Fe fzzz 66 -0.051701 1 Fe fyyy Vector 82 Occ=0.000000D+00 E= 2.201980D+00 MO Center= -3.9D-01, 1.6D-13, 1.5D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.751314 1 Fe fyyz 87 -1.474463 1 Fe fyyz 79 -0.917121 1 Fe fzzz 89 0.491460 1 Fe fzzz 78 0.180948 1 Fe fyzz 67 0.155099 1 Fe fyyz 112 -0.155101 1 Fe gxyyz 88 -0.096972 1 Fe fyzz 76 -0.060317 1 Fe fyyy 69 -0.051701 1 Fe fzzz Vector 83 Occ=0.000000D+00 E= 2.241392D+00 MO Center= -3.0D-01, 4.6D-14, 8.2D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.465038 1 Fe fxyz 84 -2.485815 1 Fe fxyz 34 -0.773275 1 Fe dyz 40 -0.588167 1 Fe dyz 109 0.588440 1 Fe gxxyz 116 0.548750 1 Fe gyyyz 118 0.548750 1 Fe gyzzz 64 0.248895 1 Fe fxyz 147 0.207017 2 O dyz 52 0.153466 1 Fe dyz Vector 84 Occ=0.000000D+00 E= 2.241394D+00 MO Center= -3.0D-01, 4.4D-14, 1.1D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.232501 1 Fe fxyy 75 -2.232501 1 Fe fxzz 83 -1.242900 1 Fe fxyy 85 1.242900 1 Fe fxzz 33 -0.386774 1 Fe dyy 35 0.386774 1 Fe dzz 39 -0.294187 1 Fe dyy 41 0.294188 1 Fe dzz 108 0.294321 1 Fe gxxyy 110 -0.294321 1 Fe gxxzz Vector 85 Occ=0.000000D+00 E= 2.248321D+00 MO Center= -4.9D-01, -2.1D-13, -2.2D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.559774 1 Fe px 133 -4.127781 2 O s 48 3.053415 1 Fe dxx 33 2.465416 1 Fe dyy 35 2.465416 1 Fe dzz 39 2.271671 1 Fe dyy 41 2.271671 1 Fe dzz 105 1.975531 1 Fe gxxxx 117 -1.726749 1 Fe gyyzz 18 -1.706630 1 Fe px Vector 86 Occ=0.000000D+00 E= 2.294147D+00 MO Center= -3.3D-01, 2.0D-13, -7.9D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.865252 1 Fe fxxy 81 -1.817207 1 Fe fxxy 16 -1.518555 1 Fe py 19 1.519718 1 Fe py 76 -0.756176 1 Fe fyyy 78 -0.756113 1 Fe fyzz 86 0.398284 1 Fe fyyy 88 0.398249 1 Fe fyzz 49 -0.284625 1 Fe dxy 131 0.174746 2 O py Vector 87 Occ=0.000000D+00 E= 2.294147D+00 MO Center= -3.3D-01, -2.8D-15, 1.9D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.865252 1 Fe fxxz 82 -1.817207 1 Fe fxxz 17 -1.518555 1 Fe pz 20 1.519718 1 Fe pz 77 -0.756113 1 Fe fyyz 79 -0.756176 1 Fe fzzz 87 0.398249 1 Fe fyyz 89 0.398284 1 Fe fzzz 50 -0.284625 1 Fe dxz 132 0.174746 2 O pz Vector 88 Occ=0.000000D+00 E= 2.519979D+00 MO Center= 7.1D-01, -8.3D-15, 6.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 10.284442 1 Fe px 18 -9.277501 1 Fe px 129 7.559167 2 O s 133 -4.397706 2 O s 36 -2.866467 1 Fe dxx 7 2.841265 1 Fe s 30 -2.611052 1 Fe dxx 146 -2.161424 2 O dyy 148 -2.161424 2 O dzz 130 -2.092986 2 O px Vector 89 Occ=0.000000D+00 E= 2.863502D+00 MO Center= -3.8D-01, 3.1D-14, 2.7D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.656714 1 Fe gyyzz 115 -0.777069 1 Fe gyyyy 119 -0.777069 1 Fe gzzzz 102 -0.445866 1 Fe gyyzz 100 0.074178 1 Fe gyyyy 104 0.074178 1 Fe gzzzz 4 -0.045234 1 Fe s Vector 90 Occ=0.000000D+00 E= 2.863507D+00 MO Center= -3.8D-01, 3.1D-14, 2.8D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.105424 1 Fe gyyyz 118 -3.105424 1 Fe gyzzz 101 -0.297108 1 Fe gyyyz 103 0.297108 1 Fe gyzzz Vector 91 Occ=0.000000D+00 E= 2.881693D+00 MO Center= -3.7D-01, 1.0D-14, 2.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.588429 1 Fe gxyzz 111 -2.196159 1 Fe gxyyy 98 -0.636515 1 Fe gxyzz 96 0.212167 1 Fe gxyyy 78 0.064295 1 Fe fyzz 112 0.040694 1 Fe gxyyz Vector 92 Occ=0.000000D+00 E= 2.881693D+00 MO Center= -3.7D-01, 9.1D-15, 3.0D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.588429 1 Fe gxyyz 114 -2.196159 1 Fe gxzzz 97 -0.636515 1 Fe gxyyz 99 0.212167 1 Fe gxzzz 77 0.064295 1 Fe fyyz 113 -0.040694 1 Fe gxyzz Vector 93 Occ=0.000000D+00 E= 2.901906D+00 MO Center= 1.1D+00, -3.1D-15, 1.9D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 6.860162 2 O s 133 -3.028882 2 O s 143 -2.459349 2 O dxx 146 -1.833960 2 O dyy 148 -1.833960 2 O dzz 7 1.308693 1 Fe s 15 -1.010051 1 Fe px 70 0.913151 1 Fe fxxx 24 0.853370 1 Fe px 33 0.803604 1 Fe dyy Vector 94 Occ=0.000000D+00 E= 2.922952D+00 MO Center= -3.4D-01, 1.2D-14, 9.1D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.059677 1 Fe gxxyz 116 -1.163852 1 Fe gyyyz 118 -1.163852 1 Fe gyzzz 94 -0.666721 1 Fe gxxyz 147 -0.260283 2 O dyz 84 0.185169 1 Fe fxyz 101 0.115513 1 Fe gyyyz 103 0.115513 1 Fe gyzzz 141 -0.048474 2 O dyz 74 -0.042613 1 Fe fxyz Vector 95 Occ=0.000000D+00 E= 2.922955D+00 MO Center= -3.4D-01, 1.2D-14, 8.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.529829 1 Fe gxxyy 110 -3.529829 1 Fe gxxzz 115 -0.581936 1 Fe gyyyy 119 0.581936 1 Fe gzzzz 93 -0.333361 1 Fe gxxyy 95 0.333361 1 Fe gxxzz 146 -0.130142 2 O dyy 148 0.130142 2 O dzz 83 0.092588 1 Fe fxyy 85 -0.092588 1 Fe fxzz Vector 96 Occ=0.000000D+00 E= 3.017866D+00 MO Center= -3.8D-01, -1.6D-13, -4.6D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 72.067753 1 Fe py 16 -60.142605 1 Fe py 86 -6.026642 1 Fe fyyy 88 -6.026612 1 Fe fyzz 81 -5.992364 1 Fe fxxy 13 3.944322 1 Fe py 22 -3.506059 1 Fe py 71 -3.430780 1 Fe fxxy 76 -3.381544 1 Fe fyyy 78 -3.381573 1 Fe fyzz Vector 97 Occ=0.000000D+00 E= 3.017866D+00 MO Center= -3.8D-01, -2.4D-15, 1.2D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 72.067753 1 Fe pz 17 -60.142605 1 Fe pz 87 -6.026612 1 Fe fyyz 89 -6.026642 1 Fe fzzz 82 -5.992364 1 Fe fxxz 14 3.944322 1 Fe pz 23 -3.506059 1 Fe pz 72 -3.430780 1 Fe fxxz 77 -3.381573 1 Fe fyyz 79 -3.381544 1 Fe fzzz Vector 98 Occ=0.000000D+00 E= 3.139092D+00 MO Center= -4.6D-01, 5.6D-14, -1.5D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 72.934837 1 Fe px 15 -57.431603 1 Fe px 80 -7.739051 1 Fe fxxx 83 -7.136111 1 Fe fxyy 85 -7.136111 1 Fe fxzz 12 4.851681 1 Fe px 133 -4.520496 2 O s 21 -3.858908 1 Fe px 73 -3.741027 1 Fe fxyy 75 -3.741027 1 Fe fxzz Vector 99 Occ=0.000000D+00 E= 3.219887D+00 MO Center= -1.7D-01, 2.0D-14, -2.1D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.160444 1 Fe gxyyy 113 3.160465 1 Fe gxyzz 106 -2.841592 1 Fe gxxxy 19 -2.382928 1 Fe py 16 2.034285 1 Fe py 37 -1.256477 1 Fe dxy 31 -1.201459 1 Fe dxy 81 -1.118695 1 Fe fxxy 144 -0.974348 2 O dxy 131 0.706961 2 O py Vector 100 Occ=0.000000D+00 E= 3.219887D+00 MO Center= -1.7D-01, 8.2D-16, 1.2D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.160465 1 Fe gxyyz 114 3.160444 1 Fe gxzzz 107 -2.841592 1 Fe gxxxz 20 -2.382928 1 Fe pz 17 2.034285 1 Fe pz 38 -1.256477 1 Fe dxz 32 -1.201459 1 Fe dxz 82 -1.118695 1 Fe fxxz 145 -0.974348 2 O dxz 132 0.706961 2 O pz Vector 101 Occ=0.000000D+00 E= 3.365151D+00 MO Center= 1.6D-01, 4.4D-15, 1.9D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 18.289794 1 Fe px 15 -13.425655 1 Fe px 108 -4.010531 1 Fe gxxyy 110 -4.010531 1 Fe gxxzz 30 3.112016 1 Fe dxx 36 3.004796 1 Fe dxx 133 -2.673267 2 O s 130 2.492754 2 O px 129 -2.413222 2 O s 83 -2.092979 1 Fe fxyy Vector 102 Occ=0.000000D+00 E= 4.611572D+00 MO Center= 1.4D+00, 6.2D-16, -1.0D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.580746 2 O pz 124 -1.267124 2 O pz 20 -1.044451 1 Fe pz 132 -1.031273 2 O pz 17 0.968076 1 Fe pz 136 0.560766 2 O pz 112 0.392982 1 Fe gxyyz 114 0.392982 1 Fe gxzzz 107 -0.318005 1 Fe gxxxz 56 -0.251904 1 Fe dxz Vector 103 Occ=0.000000D+00 E= 4.611572D+00 MO Center= 1.4D+00, 9.1D-15, -3.2D-16, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.580746 2 O py 123 -1.267124 2 O py 19 -1.044451 1 Fe py 131 -1.031273 2 O py 16 0.968076 1 Fe py 135 0.560766 2 O py 111 0.392982 1 Fe gxyyy 113 0.392982 1 Fe gxyzz 106 -0.318005 1 Fe gxxxy 55 -0.251904 1 Fe dxy Vector 104 Occ=0.000000D+00 E= 4.753426D+00 MO Center= -3.4D-01, 7.8D-15, 1.4D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.088135 1 Fe s 36 8.168719 1 Fe dxx 39 7.945854 1 Fe dyy 41 7.945854 1 Fe dzz 30 7.406176 1 Fe dxx 33 7.189312 1 Fe dyy 35 7.189312 1 Fe dzz 48 5.294268 1 Fe dxx 51 5.111693 1 Fe dyy 53 5.111693 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 5.261309D+00 MO Center= 7.6D-01, 5.0D-15, -2.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 15.620267 1 Fe px 15 -11.958252 1 Fe px 6 -2.724692 1 Fe s 117 2.132933 1 Fe gyyzz 39 -1.915778 1 Fe dyy 41 -1.915778 1 Fe dzz 83 -1.878351 1 Fe fxyy 85 -1.878351 1 Fe fxzz 33 -1.701025 1 Fe dyy 35 -1.701025 1 Fe dzz Vector 106 Occ=0.000000D+00 E= 6.236170D+00 MO Center= -3.7D-01, -6.0D-15, -5.5D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.438473 1 Fe gxxyz 116 3.454000 1 Fe gyyyz 118 3.454000 1 Fe gyzzz 34 -2.793152 1 Fe dyz 40 -2.088053 1 Fe dyz 46 2.050819 1 Fe dyz 52 0.548930 1 Fe dyz 101 -0.254407 1 Fe gyyyz 103 -0.254407 1 Fe gyzzz 94 -0.203184 1 Fe gxxyz Vector 107 Occ=0.000000D+00 E= 6.236175D+00 MO Center= -3.7D-01, -6.4D-15, 3.3D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.719231 1 Fe gxxyy 110 -1.719231 1 Fe gxxzz 115 1.726994 1 Fe gyyyy 119 -1.726994 1 Fe gzzzz 33 -1.396566 1 Fe dyy 35 1.396566 1 Fe dzz 39 -1.044029 1 Fe dyy 41 1.044029 1 Fe dzz 45 1.025398 1 Fe dyy 47 -1.025398 1 Fe dzz Vector 108 Occ=0.000000D+00 E= 6.278616D+00 MO Center= -3.8D-01, -1.0D-15, -8.3D-17, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.532455 1 Fe gxyyy 113 3.532455 1 Fe gxyzz 106 3.459450 1 Fe gxxxy 31 -2.886203 1 Fe dxy 37 -2.187728 1 Fe dxy 43 2.028388 1 Fe dxy 49 0.608641 1 Fe dxy 19 0.537356 1 Fe py 16 -0.268086 1 Fe py 96 -0.246034 1 Fe gxyyy Vector 109 Occ=0.000000D+00 E= 6.278616D+00 MO Center= -3.8D-01, -1.8D-16, 4.9D-15, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.532455 1 Fe gxyyz 114 3.532455 1 Fe gxzzz 107 3.459450 1 Fe gxxxz 32 -2.886203 1 Fe dxz 38 -2.187728 1 Fe dxz 44 2.028388 1 Fe dxz 50 0.608641 1 Fe dxz 20 0.537356 1 Fe pz 17 -0.268086 1 Fe pz 97 -0.246034 1 Fe gxyyz Vector 110 Occ=0.000000D+00 E= 6.302376D+00 MO Center= 1.4D+00, 1.3D-15, -3.5D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.952913 2 O dyz 147 -0.972710 2 O dyz 84 0.369317 1 Fe fxyz 116 -0.259976 1 Fe gyyyz 118 -0.259976 1 Fe gyzzz 34 0.191781 1 Fe dyz 40 0.171610 1 Fe dyz 94 0.169503 1 Fe gxxyz 109 0.150906 1 Fe gxxyz 74 -0.096682 1 Fe fxyz Vector 111 Occ=0.000000D+00 E= 6.302377D+00 MO Center= 1.4D+00, 1.2D-15, -3.7D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.976456 2 O dyy 142 -0.976456 2 O dzz 146 -0.486355 2 O dyy 148 0.486355 2 O dzz 83 0.184659 1 Fe fxyy 85 -0.184659 1 Fe fxzz 115 -0.130020 1 Fe gyyyy 119 0.130020 1 Fe gzzzz 33 0.095916 1 Fe dyy 35 -0.095916 1 Fe dzz Vector 112 Occ=0.000000D+00 E= 6.522134D+00 MO Center= -2.0D-01, -7.7D-15, -2.8D-15, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.345158 1 Fe px 15 -8.869029 1 Fe px 105 2.147662 1 Fe gxxxx 133 -1.747086 2 O s 117 -1.633578 1 Fe gyyzz 21 -1.472737 1 Fe px 42 1.251025 1 Fe dxx 33 1.111049 1 Fe dyy 35 1.111049 1 Fe dzz 39 0.952755 1 Fe dyy Vector 113 Occ=0.000000D+00 E= 6.591991D+00 MO Center= 1.3D+00, 1.4D-15, -7.5D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 1.974378 2 O dxz 14 -1.596113 1 Fe pz 20 -1.404464 1 Fe pz 145 -1.367552 2 O dxz 72 1.340686 1 Fe fxxz 77 1.323520 1 Fe fyyz 79 1.323520 1 Fe fzzz 23 -1.188109 1 Fe pz 87 0.809508 1 Fe fyyz 89 0.809508 1 Fe fzzz Vector 114 Occ=0.000000D+00 E= 6.591991D+00 MO Center= 1.3D+00, 3.4D-15, 3.0D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.974378 2 O dxy 13 -1.596113 1 Fe py 19 -1.404464 1 Fe py 144 -1.367552 2 O dxy 71 1.340686 1 Fe fxxy 76 1.323520 1 Fe fyyy 78 1.323520 1 Fe fyzz 22 -1.188109 1 Fe py 86 0.809508 1 Fe fyyy 88 0.809508 1 Fe fyzz Vector 115 Occ=0.000000D+00 E= 6.845949D+00 MO Center= -3.3D-01, 7.8D-15, 1.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 12.046002 1 Fe py 13 9.556584 1 Fe py 71 -7.984432 1 Fe fxxy 76 -7.992512 1 Fe fyyy 78 -7.992513 1 Fe fyzz 22 6.772161 1 Fe py 81 -4.995633 1 Fe fxxy 86 -4.863108 1 Fe fyyy 88 -4.863103 1 Fe fyzz 16 0.665906 1 Fe py Vector 116 Occ=0.000000D+00 E= 6.845949D+00 MO Center= -3.3D-01, 6.2D-15, -2.8D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 12.046002 1 Fe pz 14 9.556584 1 Fe pz 72 -7.984432 1 Fe fxxz 77 -7.992513 1 Fe fyyz 79 -7.992512 1 Fe fzzz 23 6.772161 1 Fe pz 82 -4.995633 1 Fe fxxz 87 -4.863103 1 Fe fyyz 89 -4.863108 1 Fe fzzz 17 0.665906 1 Fe pz Vector 117 Occ=0.000000D+00 E= 6.936834D+00 MO Center= 2.5D-01, 3.1D-15, -1.4D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 15.073022 1 Fe px 12 8.640499 1 Fe px 73 -6.748032 1 Fe fxyy 75 -6.748032 1 Fe fxzz 70 -6.604970 1 Fe fxxx 21 5.174425 1 Fe px 83 -4.871827 1 Fe fxyy 85 -4.871827 1 Fe fxzz 80 -4.008086 1 Fe fxxx 133 -2.443893 2 O s Vector 118 Occ=0.000000D+00 E= 7.068852D+00 MO Center= 6.6D-01, 2.5D-15, -5.8D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.111009 1 Fe px 18 5.643693 1 Fe px 70 -5.307732 1 Fe fxxx 73 -5.122641 1 Fe fxyy 75 -5.122641 1 Fe fxzz 80 -4.805788 1 Fe fxxx 21 4.057953 1 Fe px 129 3.609431 2 O s 83 -3.585286 1 Fe fxyy 85 -3.585286 1 Fe fxzz Vector 119 Occ=0.000000D+00 E= 8.321227D+00 MO Center= -3.8D-01, -1.7D-15, 3.2D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.545683 1 Fe fyzz 78 -1.323101 1 Fe fyzz 66 -0.848555 1 Fe fyyy 88 0.521593 1 Fe fyzz 76 0.441019 1 Fe fyyy 67 0.299411 1 Fe fyyz 86 -0.173874 1 Fe fyyy 77 -0.155617 1 Fe fyyz 69 -0.099803 1 Fe fzzz 87 0.061347 1 Fe fyyz Vector 120 Occ=0.000000D+00 E= 8.321227D+00 MO Center= -3.8D-01, -1.7D-15, 3.4D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.545683 1 Fe fyyz 77 -1.323101 1 Fe fyyz 69 -0.848555 1 Fe fzzz 87 0.521593 1 Fe fyyz 79 0.441019 1 Fe fzzz 68 -0.299411 1 Fe fyzz 89 -0.173874 1 Fe fzzz 78 0.155617 1 Fe fyzz 66 0.099803 1 Fe fyyy 88 -0.061347 1 Fe fyzz Vector 121 Occ=0.000000D+00 E= 8.361114D+00 MO Center= -3.8D-01, -9.7D-16, 4.2D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093286 1 Fe fxyy 65 -2.093286 1 Fe fxzz 73 -1.091841 1 Fe fxyy 75 1.091841 1 Fe fxzz 83 0.443239 1 Fe fxyy 85 -0.443239 1 Fe fxzz 146 -0.028820 2 O dyy 148 0.028820 2 O dzz Vector 122 Occ=0.000000D+00 E= 8.361114D+00 MO Center= -3.8D-01, -9.8D-16, 4.2D-15, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.186571 1 Fe fxyz 74 -2.183682 1 Fe fxyz 84 0.886478 1 Fe fxyz 147 -0.057640 2 O dyz 141 0.033792 2 O dyz 94 0.027097 1 Fe gxxyz Vector 123 Occ=0.000000D+00 E= 8.398708D+00 MO Center= -3.7D-01, 3.2D-16, 8.4D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.645788 1 Fe fxxy 71 -1.456044 1 Fe fxxy 66 -0.668122 1 Fe fyyy 68 -0.668096 1 Fe fyzz 81 0.617501 1 Fe fxxy 76 0.326882 1 Fe fyyy 78 0.326869 1 Fe fyzz 86 -0.195016 1 Fe fyyy 88 -0.195011 1 Fe fyzz 16 0.117963 1 Fe py Vector 124 Occ=0.000000D+00 E= 8.398708D+00 MO Center= -3.7D-01, -1.8D-15, 5.1D-15, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.645788 1 Fe fxxz 72 -1.456044 1 Fe fxxz 67 -0.668096 1 Fe fyyz 69 -0.668122 1 Fe fzzz 82 0.617501 1 Fe fxxz 77 0.326869 1 Fe fyyz 79 0.326882 1 Fe fzzz 87 -0.195011 1 Fe fyyz 89 -0.195016 1 Fe fzzz 17 0.117963 1 Fe pz Vector 125 Occ=0.000000D+00 E= 8.607193D+00 MO Center= -3.2D-01, -2.5D-15, -4.1D-16, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -7.792104 1 Fe px 15 7.723275 1 Fe px 63 -1.616304 1 Fe fxyy 65 -1.616304 1 Fe fxzz 73 1.092649 1 Fe fxyy 75 1.092649 1 Fe fxzz 60 1.057129 1 Fe fxxx 30 -0.735837 1 Fe dxx 133 -0.728788 2 O s 5 0.720946 1 Fe s Vector 126 Occ=0.000000D+00 E= 9.065386D+00 MO Center= -3.8D-01, 4.6D-15, -1.5D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.222392 1 Fe gyyzz 117 -2.399673 1 Fe gyyzz 100 -0.869907 1 Fe gyyyy 104 -0.869907 1 Fe gzzzz 115 0.401002 1 Fe gyyyy 119 0.401002 1 Fe gzzzz 4 0.039594 1 Fe s Vector 127 Occ=0.000000D+00 E= 9.065398D+00 MO Center= -3.8D-01, 4.9D-15, -1.5D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.481103 1 Fe gyyyz 103 -3.481103 1 Fe gyzzz 116 -1.600842 1 Fe gyyyz 118 1.600842 1 Fe gyzzz Vector 128 Occ=0.000000D+00 E= 9.095290D+00 MO Center= -3.8D-01, 2.5D-15, -2.8D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.383484 1 Fe gxyzz 113 -3.390055 1 Fe gxyzz 96 -2.461263 1 Fe gxyyy 111 1.130099 1 Fe gxyyy 97 -0.065052 1 Fe gxyyz 112 0.029868 1 Fe gxyyz Vector 129 Occ=0.000000D+00 E= 9.095290D+00 MO Center= -3.8D-01, 2.6D-15, -2.6D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.383484 1 Fe gxyyz 112 -3.390055 1 Fe gxyyz 99 -2.461263 1 Fe gxzzz 114 1.130099 1 Fe gxzzz 98 0.065052 1 Fe gxyzz 113 -0.029868 1 Fe gxyzz Vector 130 Occ=0.000000D+00 E= 9.126688D+00 MO Center= -3.7D-01, 2.1D-15, -1.1D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.896219 1 Fe gxxyz 109 -3.689842 1 Fe gxxyz 101 -1.324101 1 Fe gyyyz 103 -1.324101 1 Fe gyzzz 116 0.599949 1 Fe gyyyz 118 0.599949 1 Fe gyzzz 147 0.118177 2 O dyz 141 -0.080142 2 O dyz 84 -0.071344 1 Fe fxyz 74 0.039858 1 Fe fxyz Vector 131 Occ=0.000000D+00 E= 9.126704D+00 MO Center= -3.7D-01, 2.0D-15, -1.2D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.948106 1 Fe gxxyy 95 -3.948106 1 Fe gxxzz 108 -1.844922 1 Fe gxxyy 110 1.844922 1 Fe gxxzz 100 -0.662054 1 Fe gyyyy 104 0.662054 1 Fe gzzzz 115 0.299972 1 Fe gyyyy 119 -0.299972 1 Fe gzzzz 146 0.059088 2 O dyy 148 -0.059088 2 O dzz Vector 132 Occ=0.000000D+00 E= 9.277309D+00 MO Center= -3.6D-01, 3.3D-15, -7.8D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.768415 1 Fe gxxxy 96 -2.845978 1 Fe gxyyy 98 -2.846280 1 Fe gxyzz 106 -1.827640 1 Fe gxxxy 111 1.652373 1 Fe gxyyy 113 1.652511 1 Fe gxyzz 81 -0.481835 1 Fe fxxy 37 -0.431302 1 Fe dxy 144 -0.408346 2 O dxy 31 -0.327358 1 Fe dxy Vector 133 Occ=0.000000D+00 E= 9.277309D+00 MO Center= -3.6D-01, -2.3D-16, -1.2D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.768415 1 Fe gxxxz 97 -2.846280 1 Fe gxyyz 99 -2.845978 1 Fe gxzzz 107 -1.827640 1 Fe gxxxz 112 1.652511 1 Fe gxyyz 114 1.652373 1 Fe gxzzz 82 -0.481835 1 Fe fxxz 38 -0.431302 1 Fe dxz 145 -0.408346 2 O dxz 32 -0.327358 1 Fe dxz Vector 134 Occ=0.000000D+00 E= 9.550311D+00 MO Center= -3.3D-01, 4.3D-16, -1.6D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 6.365407 1 Fe px 15 -4.400562 1 Fe px 93 3.392754 1 Fe gxxyy 95 3.392754 1 Fe gxxzz 108 -2.907627 1 Fe gxxyy 110 -2.907627 1 Fe gxxzz 30 1.809494 1 Fe dxx 36 1.740647 1 Fe dxx 90 -1.459362 1 Fe gxxxx 129 -1.133625 2 O s Vector 135 Occ=0.000000D+00 E= 1.081752D+01 MO Center= -3.8D-01, 1.1D-14, -3.9D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.256929 1 Fe s 3 8.329278 1 Fe s 48 7.088883 1 Fe dxx 51 7.019237 1 Fe dyy 53 7.019237 1 Fe dzz 93 -6.373002 1 Fe gxxyy 95 -6.373002 1 Fe gxxzz 102 -6.300364 1 Fe gyyzz 117 -5.655545 1 Fe gyyzz 39 5.436145 1 Fe dyy Vector 136 Occ=0.000000D+00 E= 1.715782D+01 MO Center= 1.3D+00, 7.0D-17, 1.3D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.780217 2 O s 129 5.551219 2 O s 137 -3.248182 2 O dxx 140 -3.261555 2 O dyy 142 -3.261555 2 O dzz 146 -2.555712 2 O dyy 148 -2.555712 2 O dzz 143 -2.539615 2 O dxx 18 -2.176000 1 Fe px 133 -2.071264 2 O s Vector 137 Occ=0.000000D+00 E= 1.787740D+01 MO Center= -3.8D-01, 3.1D-15, 3.0D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.305538 1 Fe py 13 9.292298 1 Fe py 71 -4.428630 1 Fe fxxy 76 -4.429454 1 Fe fyyy 78 -4.429454 1 Fe fyzz 16 -4.180817 1 Fe py 61 -3.276403 1 Fe fxxy 66 -3.272983 1 Fe fyyy 68 -3.272983 1 Fe fyzz 22 2.548042 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.787740D+01 MO Center= -3.8D-01, -2.0D-15, -4.9D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.305538 1 Fe pz 14 9.292298 1 Fe pz 72 -4.428630 1 Fe fxxz 77 -4.429454 1 Fe fyyz 79 -4.429454 1 Fe fzzz 17 -4.180817 1 Fe pz 62 -3.276403 1 Fe fxxz 67 -3.272983 1 Fe fyyz 69 -3.272983 1 Fe fzzz 23 2.548042 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.799008D+01 MO Center= -3.8D-01, -2.5D-15, 9.3D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.027582 1 Fe px 12 9.512402 1 Fe px 70 -4.529910 1 Fe fxxx 73 -4.508713 1 Fe fxyy 75 -4.508713 1 Fe fxzz 60 -3.214056 1 Fe fxxx 63 -3.226563 1 Fe fxyy 65 -3.226563 1 Fe fxzz 15 -2.883720 1 Fe px 83 -2.798048 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.842991D+01 MO Center= -3.8D-01, 3.3D-15, -2.7D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.006634 1 Fe dyz 46 -14.868162 1 Fe dyz 94 -12.019652 1 Fe gxxyz 101 -12.008172 1 Fe gyyyz 103 -12.008172 1 Fe gyzzz 109 -9.582379 1 Fe gxxyz 116 -9.597126 1 Fe gyyyz 118 -9.597126 1 Fe gyzzz 40 -2.276491 1 Fe dyz 52 -0.665596 1 Fe dyz Vector 141 Occ=0.000000D+00 E= 1.843007D+01 MO Center= -3.8D-01, 6.9D-15, 6.5D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.003323 1 Fe dyy 35 -9.003323 1 Fe dzz 45 -7.434082 1 Fe dyy 47 7.434082 1 Fe dzz 93 -6.009829 1 Fe gxxyy 95 6.009829 1 Fe gxxzz 100 -6.004086 1 Fe gyyyy 104 6.004086 1 Fe gzzzz 108 -4.791192 1 Fe gxxyy 110 4.791192 1 Fe gxxzz Vector 142 Occ=0.000000D+00 E= 1.851199D+01 MO Center= -3.7D-01, 3.2D-15, -1.7D-16, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.157637 1 Fe dxy 43 -14.866776 1 Fe dxy 91 -12.065886 1 Fe gxxxy 96 -12.015935 1 Fe gxyyy 98 -12.015926 1 Fe gxyzz 111 -9.712239 1 Fe gxyyy 113 -9.712246 1 Fe gxyzz 106 -9.629378 1 Fe gxxxy 37 -2.153285 1 Fe dxy 49 -0.739192 1 Fe dxy Vector 143 Occ=0.000000D+00 E= 1.851199D+01 MO Center= -3.7D-01, 5.5D-16, -1.9D-15, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.157637 1 Fe dxz 44 -14.866776 1 Fe dxz 92 -12.065886 1 Fe gxxxz 97 -12.015926 1 Fe gxyyz 99 -12.015935 1 Fe gxzzz 112 -9.712246 1 Fe gxyyz 114 -9.712239 1 Fe gxzzz 107 -9.629378 1 Fe gxxxz 38 -2.153285 1 Fe dxz 50 -0.739192 1 Fe dxz Vector 144 Occ=0.000000D+00 E= 1.877505D+01 MO Center= -4.0D-01, -3.3D-15, 5.0D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.320458 1 Fe s 5 27.005749 1 Fe s 33 -26.786208 1 Fe dyy 35 -26.786208 1 Fe dzz 30 -23.995572 1 Fe dxx 6 17.861556 1 Fe s 7 12.571846 1 Fe s 45 11.823450 1 Fe dyy 47 11.823450 1 Fe dzz 4 -9.876592 1 Fe s Vector 145 Occ=0.000000D+00 E= 1.916022D+01 MO Center= -3.0D-01, -1.8D-15, -3.6D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 14.735438 1 Fe dxx 42 -10.448361 1 Fe dxx 18 -8.491799 1 Fe px 90 -7.512303 1 Fe gxxxx 105 -6.580434 1 Fe gxxxx 3 -5.954158 1 Fe s 102 5.723785 1 Fe gyyzz 93 -4.703625 1 Fe gxxyy 95 -4.703625 1 Fe gxxzz 15 4.603529 1 Fe px Vector 146 Occ=0.000000D+00 E= 6.064476D+01 MO Center= -3.8D-01, 1.9D-15, 7.9D-16, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.190115 1 Fe s 30 -44.058991 1 Fe dxx 33 -44.108307 1 Fe dyy 35 -44.108307 1 Fe dzz 5 36.280034 1 Fe s 2 29.191385 1 Fe s 4 -24.455730 1 Fe s 6 20.261938 1 Fe s 7 15.982486 1 Fe s 51 12.123244 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.584569D+01 MO Center= 1.4D+00, 1.4D-17, 1.5D-17, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 5.503081 2 O s 125 5.396909 2 O s 121 -4.295522 2 O s 120 2.702451 2 O s 133 -2.552529 2 O s 143 -2.340502 2 O dxx 140 -2.305851 2 O dyy 142 -2.305851 2 O dzz 137 -2.292337 2 O dxx 146 -2.291861 2 O dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.550799D+02 MO Center= -3.8D-01, 7.0D-19, 7.3D-19, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988318 1 Fe s 2 -0.161929 1 Fe s 3 0.042029 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.984578D+01 MO Center= -3.8D-01, 7.1D-16, 1.0D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.977520 1 Fe s 1 0.178536 1 Fe s 5 0.068846 1 Fe s 4 -0.054314 1 Fe s 3 0.039973 1 Fe s 7 0.031513 1 Fe s 6 0.029965 1 Fe s 33 -0.028895 1 Fe dyy 35 -0.028895 1 Fe dzz 30 -0.027623 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.580038D+01 MO Center= -3.8D-01, -6.3D-16, 1.2D-19, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999592 1 Fe py 16 -0.043562 1 Fe py 19 0.032208 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.580038D+01 MO Center= -3.8D-01, 2.3D-17, -8.6D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.999592 1 Fe pz 17 -0.043562 1 Fe pz 20 0.032208 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.578870D+01 MO Center= -3.8D-01, -2.7D-17, -1.4D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999534 1 Fe px 15 -0.042492 1 Fe px 18 0.029133 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.903729D+01 MO Center= 1.4D+00, -6.4D-17, -5.0D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.553465 2 O s 121 0.462594 2 O s 129 0.031050 2 O s Vector 7 Occ=1.000000D+00 E=-3.558177D+00 MO Center= -3.8D-01, -3.5D-15, 5.0D-15, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.809501 1 Fe s 4 -0.230023 1 Fe s 6 -0.089497 1 Fe s 33 0.087654 1 Fe dyy 35 0.087654 1 Fe dzz 30 0.075384 1 Fe dxx 2 -0.058661 1 Fe s 5 0.046019 1 Fe s 48 0.037616 1 Fe dxx 51 0.034895 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.378471D+00 MO Center= -3.8D-01, 9.6D-15, 3.5D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.010909 1 Fe py 19 0.248234 1 Fe py 16 -0.230517 1 Fe py 22 -0.027614 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.378471D+00 MO Center= -3.8D-01, 1.3D-16, 2.0D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.010909 1 Fe pz 20 0.248234 1 Fe pz 17 -0.230517 1 Fe pz 23 -0.027614 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.365220D+00 MO Center= -3.7D-01, -6.4D-15, -5.1D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.010296 1 Fe px 18 0.260254 1 Fe px 15 -0.234215 1 Fe px 21 -0.026791 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.045317D+00 MO Center= 1.3D+00, -1.3D-14, 4.9D-15, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.590528 2 O s 129 0.392869 2 O s 121 -0.193268 2 O s 18 0.191699 1 Fe px 15 -0.135416 1 Fe px 120 -0.127004 2 O s 30 0.108880 1 Fe dxx 12 -0.083185 1 Fe px 3 -0.061843 1 Fe s 126 -0.051396 2 O px Vector 12 Occ=1.000000D+00 E=-5.624675D-01 MO Center= 9.5D-01, -9.5D-15, -7.9D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.530566 1 Fe dxx 18 0.361077 1 Fe px 126 -0.360818 2 O px 130 -0.264759 2 O px 15 -0.259388 1 Fe px 122 -0.249280 2 O px 33 -0.213591 1 Fe dyy 35 -0.213591 1 Fe dzz 129 -0.171661 2 O s 125 -0.134171 2 O s Vector 13 Occ=1.000000D+00 E=-5.287198D-01 MO Center= 4.6D-01, 2.6D-13, -5.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.189762 1 Fe dxy 127 0.288246 2 O py 131 0.250546 2 O py 123 0.197927 2 O py 49 0.110269 1 Fe dxy 19 0.086123 1 Fe py 37 0.080259 1 Fe dxy 43 0.058459 1 Fe dxy 81 0.034781 1 Fe fxxy 106 0.033630 1 Fe gxxxy Vector 14 Occ=1.000000D+00 E=-5.287198D-01 MO Center= 4.6D-01, -1.3D-14, 1.1D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.189763 1 Fe dxz 128 0.288246 2 O pz 132 0.250546 2 O pz 124 0.197926 2 O pz 50 0.110269 1 Fe dxz 20 0.086123 1 Fe pz 38 0.080259 1 Fe dxz 44 0.058459 1 Fe dxz 82 0.034781 1 Fe fxxz 107 0.033630 1 Fe gxxxz Vector 15 Occ=0.000000D+00 E=-4.800708D-01 MO Center= -3.8D-01, -5.7D-14, -3.2D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.838861 1 Fe dyy 35 -0.838861 1 Fe dzz 51 0.063536 1 Fe dyy 53 -0.063536 1 Fe dzz 45 0.032390 1 Fe dyy 47 -0.032390 1 Fe dzz Vector 16 Occ=0.000000D+00 E=-4.800658D-01 MO Center= -3.8D-01, -3.6D-14, -3.9D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.677717 1 Fe dyz 52 0.127080 1 Fe dyz 46 0.064778 1 Fe dyz 109 0.044312 1 Fe gxxyz 40 0.040470 1 Fe dyz Vector 17 Occ=0.000000D+00 E=-4.311664D-01 MO Center= 4.4D-01, -4.1D-13, 1.7D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.188206 1 Fe dxy 127 -0.324743 2 O py 131 -0.300727 2 O py 123 -0.223719 2 O py 49 0.082937 1 Fe dxy 19 -0.079697 1 Fe py 135 -0.063907 2 O py 81 -0.061421 1 Fe fxxy 43 0.042991 1 Fe dxy 13 0.038025 1 Fe py Vector 18 Occ=0.000000D+00 E=-4.311664D-01 MO Center= 4.4D-01, 2.6D-15, -3.4D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.188206 1 Fe dxz 128 -0.324743 2 O pz 132 -0.300727 2 O pz 124 -0.223719 2 O pz 50 0.082937 1 Fe dxz 20 -0.079697 1 Fe pz 136 -0.063907 2 O pz 82 -0.061421 1 Fe fxxz 44 0.042991 1 Fe dxz 14 0.038025 1 Fe pz Vector 19 Occ=0.000000D+00 E=-4.273503D-01 MO Center= -1.3D-01, 1.9D-13, 2.7D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.664848 1 Fe dxx 33 -0.393634 1 Fe dyy 35 -0.393634 1 Fe dzz 4 -0.192641 1 Fe s 5 -0.162494 1 Fe s 126 0.156026 2 O px 3 0.138984 1 Fe s 6 0.127421 1 Fe s 130 0.119573 2 O px 122 0.110199 2 O px Vector 20 Occ=0.000000D+00 E=-3.537046D-01 MO Center= -9.0D-01, -3.6D-13, -2.0D-13, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.346389 1 Fe dxx 18 -0.302940 1 Fe px 4 0.292165 1 Fe s 5 0.288411 1 Fe s 7 0.198806 1 Fe s 6 -0.196172 1 Fe s 126 0.184355 2 O px 130 0.182719 2 O px 48 0.162718 1 Fe dxx 33 -0.149953 1 Fe dyy Vector 21 Occ=0.000000D+00 E=-2.090272D-01 MO Center= -5.2D-01, -7.5D-13, -1.5D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.022897 1 Fe pz 26 0.382399 1 Fe pz 20 -0.290931 1 Fe pz 32 0.170640 1 Fe dxz 132 -0.157371 2 O pz 128 -0.136455 2 O pz 124 -0.093738 2 O pz 50 -0.071178 1 Fe dxz 56 -0.067004 1 Fe dxz 136 -0.050272 2 O pz Vector 22 Occ=0.000000D+00 E=-2.090272D-01 MO Center= -5.2D-01, -1.7D-12, -5.1D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.022897 1 Fe py 25 0.382399 1 Fe py 19 -0.290931 1 Fe py 31 0.170640 1 Fe dxy 131 -0.157371 2 O py 127 -0.136455 2 O py 123 -0.093738 2 O py 49 -0.071178 1 Fe dxy 55 -0.067004 1 Fe dxy 135 -0.050272 2 O py Vector 23 Occ=0.000000D+00 E=-1.494649D-01 MO Center= 1.3D-01, 1.2D-12, 2.0D-12, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001495 1 Fe px 24 0.637273 1 Fe px 18 -0.547265 1 Fe px 7 0.392474 1 Fe s 129 -0.341668 2 O s 30 0.246105 1 Fe dxx 125 -0.174624 2 O s 133 -0.156824 2 O s 33 -0.124611 1 Fe dyy 35 -0.124611 1 Fe dzz Vector 24 Occ=0.000000D+00 E=-1.054089D-01 MO Center= -2.0D+00, 3.2D-12, 6.8D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.078661 1 Fe s 5 -0.360610 1 Fe s 4 -0.250290 1 Fe s 27 -0.246438 1 Fe px 6 0.238381 1 Fe s 7 0.210606 1 Fe s 24 -0.155759 1 Fe px 51 -0.115202 1 Fe dyy 53 -0.115202 1 Fe dzz 18 0.088885 1 Fe px Vector 25 Occ=0.000000D+00 E=-7.309793D-02 MO Center= 5.2D-01, 2.6D-11, 3.3D-11, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.994034 1 Fe py 16 -0.669248 1 Fe py 55 0.513077 1 Fe dxy 19 0.256426 1 Fe py 49 0.144693 1 Fe dxy 31 -0.085830 1 Fe dxy 25 -0.069800 1 Fe py 81 -0.054349 1 Fe fxxy 135 0.045882 2 O py 13 -0.038411 1 Fe py Vector 26 Occ=0.000000D+00 E=-7.309793D-02 MO Center= 5.2D-01, 1.8D-11, 3.7D-11, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.994034 1 Fe pz 17 -0.669248 1 Fe pz 56 0.513077 1 Fe dxz 20 0.256426 1 Fe pz 50 0.144693 1 Fe dxz 32 -0.085830 1 Fe dxz 26 -0.069800 1 Fe pz 82 -0.054349 1 Fe fxxz 136 0.045882 2 O pz 14 -0.038411 1 Fe pz Vector 27 Occ=0.000000D+00 E=-6.983469D-02 MO Center= -3.7D-01, -2.0D-11, -3.4D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.478056 1 Fe dyz 52 0.368115 1 Fe dyz 34 -0.208345 1 Fe dyz 40 0.079316 1 Fe dyz Vector 28 Occ=0.000000D+00 E=-6.983365D-02 MO Center= -3.7D-01, -2.0D-11, -3.4D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.739039 1 Fe dyy 59 -0.739039 1 Fe dzz 51 0.184043 1 Fe dyy 53 -0.184043 1 Fe dzz 33 -0.104170 1 Fe dyy 35 0.104170 1 Fe dzz 39 0.039657 1 Fe dyy 41 -0.039657 1 Fe dzz Vector 29 Occ=0.000000D+00 E=-6.539728D-02 MO Center= -1.4D+00, 2.0D-12, 6.4D-11, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.554332 1 Fe dxz 29 -0.489418 1 Fe pz 17 0.445971 1 Fe pz 50 0.374179 1 Fe dxz 26 0.286043 1 Fe pz 136 -0.199865 2 O pz 20 -0.183161 1 Fe pz 32 -0.151167 1 Fe dxz 128 -0.101212 2 O pz 132 -0.093668 2 O pz Vector 30 Occ=0.000000D+00 E=-6.539728D-02 MO Center= -1.4D+00, 5.1D-11, 2.2D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.554332 1 Fe dxy 28 -0.489418 1 Fe py 16 0.445971 1 Fe py 49 0.374179 1 Fe dxy 25 0.286043 1 Fe py 135 -0.199865 2 O py 19 -0.183161 1 Fe py 31 -0.151167 1 Fe dxy 127 -0.101212 2 O py 131 -0.093668 2 O py Vector 31 Occ=0.000000D+00 E=-6.365554D-02 MO Center= 1.7D+00, -4.7D-11, -6.3D-11, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.835366 1 Fe px 54 0.570628 1 Fe dxx 8 0.464150 1 Fe s 57 -0.429842 1 Fe dyy 59 -0.429842 1 Fe dzz 15 -0.427533 1 Fe px 18 0.305296 1 Fe px 133 -0.189604 2 O s 24 -0.153319 1 Fe px 51 -0.140268 1 Fe dyy Vector 32 Occ=0.000000D+00 E=-4.567193D-02 MO Center= -3.4D-01, -2.9D-12, -3.0D-12, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.316114 1 Fe s 24 -1.188577 1 Fe px 54 -1.150139 1 Fe dxx 15 -1.066503 1 Fe px 133 1.046339 2 O s 27 0.987970 1 Fe px 7 -0.948759 1 Fe s 18 0.614776 1 Fe px 48 -0.259150 1 Fe dxx 57 0.188546 1 Fe dyy Vector 33 Occ=0.000000D+00 E=-3.275079D-02 MO Center= -2.3D+00, -4.7D-12, -3.1D-12, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.886205 1 Fe s 57 -2.007778 1 Fe dyy 59 -2.007778 1 Fe dzz 54 -1.820261 1 Fe dxx 15 1.281698 1 Fe px 133 -1.205370 2 O s 18 -0.927067 1 Fe px 24 0.836998 1 Fe px 7 0.712106 1 Fe s 51 -0.567429 1 Fe dyy Vector 34 Occ=0.000000D+00 E= 2.051722D-02 MO Center= -3.4D-01, 5.7D-13, -2.6D-12, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.258500 1 Fe pz 26 -2.440011 1 Fe pz 29 1.332660 1 Fe pz 20 -1.056089 1 Fe pz 14 0.528498 1 Fe pz 87 -0.428086 1 Fe fyyz 89 -0.428087 1 Fe fzzz 82 -0.373261 1 Fe fxxz 56 0.233470 1 Fe dxz 136 -0.154689 2 O pz Vector 35 Occ=0.000000D+00 E= 2.051722D-02 MO Center= -3.4D-01, -3.0D-12, 3.8D-13, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.258500 1 Fe py 25 -2.440011 1 Fe py 28 1.332660 1 Fe py 19 -1.056089 1 Fe py 13 0.528498 1 Fe py 86 -0.428087 1 Fe fyyy 88 -0.428086 1 Fe fyzz 81 -0.373261 1 Fe fxxy 55 0.233470 1 Fe dxy 135 -0.154689 2 O py Vector 36 Occ=0.000000D+00 E= 4.532146D-02 MO Center= 4.8D-01, -6.2D-13, -1.1D-12, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.399552 1 Fe px 8 -1.794570 1 Fe s 133 -1.689615 2 O s 7 -1.660194 1 Fe s 48 1.471601 1 Fe dxx 57 1.299545 1 Fe dyy 59 1.299545 1 Fe dzz 15 -1.126591 1 Fe px 27 -1.094506 1 Fe px 54 0.738111 1 Fe dxx Vector 37 Occ=0.000000D+00 E= 7.767807D-02 MO Center= 4.9D-01, 7.0D-13, 4.7D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.758662 1 Fe s 8 3.201159 1 Fe s 57 -2.889077 1 Fe dyy 59 -2.889077 1 Fe dzz 54 -2.397379 1 Fe dxx 51 -1.982141 1 Fe dyy 53 -1.982141 1 Fe dzz 5 -1.899847 1 Fe s 15 -1.747804 1 Fe px 134 -1.668454 2 O px Vector 38 Occ=0.000000D+00 E= 8.366683D-02 MO Center= -3.7D-01, -3.1D-13, -1.8D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.246699 1 Fe dyz 58 -1.610951 1 Fe dyz 34 -0.739015 1 Fe dyz 40 -0.205401 1 Fe dyz 109 0.151252 1 Fe gxxyz 116 0.135835 1 Fe gyyyz 118 0.135835 1 Fe gyzzz 46 -0.050016 1 Fe dyz 84 0.031367 1 Fe fxyz 101 0.030469 1 Fe gyyyz Vector 39 Occ=0.000000D+00 E= 8.367096D-02 MO Center= -3.7D-01, -2.7D-13, -2.1D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.123353 1 Fe dyy 53 -1.123353 1 Fe dzz 57 -0.805466 1 Fe dyy 59 0.805466 1 Fe dzz 33 -0.369514 1 Fe dyy 35 0.369514 1 Fe dzz 39 -0.102703 1 Fe dyy 41 0.102703 1 Fe dzz 108 0.075631 1 Fe gxxyy 110 -0.075631 1 Fe gxxzz Vector 40 Occ=0.000000D+00 E= 8.921235D-02 MO Center= -2.1D-01, -5.3D-14, -1.6D-12, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.780045 1 Fe dxz 56 -1.122239 1 Fe dxz 17 1.063136 1 Fe pz 32 -0.775442 1 Fe dxz 136 -0.760221 2 O pz 20 -0.623169 1 Fe pz 26 0.283581 1 Fe pz 38 -0.265635 1 Fe dxz 112 0.153580 1 Fe gxyyz 114 0.153580 1 Fe gxzzz Vector 41 Occ=0.000000D+00 E= 8.921235D-02 MO Center= -2.1D-01, -1.9D-12, 1.1D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.780045 1 Fe dxy 55 -1.122239 1 Fe dxy 16 1.063136 1 Fe py 31 -0.775442 1 Fe dxy 135 -0.760221 2 O py 19 -0.623169 1 Fe py 25 0.283581 1 Fe py 37 -0.265635 1 Fe dxy 111 0.153580 1 Fe gxyyy 113 0.153580 1 Fe gxyzz Vector 42 Occ=0.000000D+00 E= 9.667719D-02 MO Center= 1.9D-01, 1.1D-11, 1.1D-11, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 9.183289 1 Fe s 15 7.589599 1 Fe px 18 -4.790172 1 Fe px 8 4.197264 1 Fe s 54 -4.202882 1 Fe dxx 133 -4.216448 2 O s 57 -3.503351 1 Fe dyy 59 -3.503351 1 Fe dzz 134 3.251238 2 O px 51 -1.335668 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 1.007199D-01 MO Center= 1.1D+00, -1.2D-11, -5.4D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.401557 2 O py 55 -1.506760 1 Fe dxy 25 -1.296023 1 Fe py 16 -0.995454 1 Fe py 49 -0.617067 1 Fe dxy 19 0.548408 1 Fe py 131 -0.488488 2 O py 28 0.248313 1 Fe py 13 -0.157874 1 Fe py 37 0.151209 1 Fe dxy Vector 44 Occ=0.000000D+00 E= 1.007199D-01 MO Center= 1.1D+00, -1.8D-13, -1.3D-11, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.401557 2 O pz 56 -1.506760 1 Fe dxz 26 -1.296023 1 Fe pz 17 -0.995454 1 Fe pz 50 -0.617067 1 Fe dxz 20 0.548408 1 Fe pz 132 -0.488488 2 O pz 29 0.248313 1 Fe pz 14 -0.157874 1 Fe pz 38 0.151209 1 Fe dxz Vector 45 Occ=0.000000D+00 E= 1.394799D-01 MO Center= 1.3D-01, 9.1D-13, 5.0D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.272856 2 O s 7 -3.555843 1 Fe s 129 -2.821283 2 O s 24 -2.218789 1 Fe px 15 1.509709 1 Fe px 57 1.160880 1 Fe dyy 59 1.160880 1 Fe dzz 48 1.094360 1 Fe dxx 18 -0.944669 1 Fe px 5 0.607561 1 Fe s Vector 46 Occ=0.000000D+00 E= 2.632459D-01 MO Center= 5.0D-01, -1.3D-13, -2.8D-13, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 24.634924 1 Fe px 133 -16.716168 2 O s 18 -15.711786 1 Fe px 7 6.824168 1 Fe s 134 5.831925 2 O px 48 4.712456 1 Fe dxx 5 4.622432 1 Fe s 4 3.550493 1 Fe s 12 2.753387 1 Fe px 6 -2.699416 1 Fe s Vector 47 Occ=0.000000D+00 E= 3.541762D-01 MO Center= -7.5D-01, -4.7D-12, -2.4D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 20.263647 1 Fe s 48 -6.254047 1 Fe dxx 51 -6.029093 1 Fe dyy 53 -6.029093 1 Fe dzz 57 -5.235229 1 Fe dyy 59 -5.235229 1 Fe dzz 54 -5.054064 1 Fe dxx 8 4.066720 1 Fe s 39 -1.722837 1 Fe dyy 41 -1.722837 1 Fe dzz Vector 48 Occ=0.000000D+00 E= 3.684147D-01 MO Center= -3.6D-01, 1.9D-14, 2.7D-12, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.311814 1 Fe pz 20 -3.146508 1 Fe pz 82 -2.600991 1 Fe fxxz 87 -2.412308 1 Fe fyyz 89 -2.412344 1 Fe fzzz 26 -2.032420 1 Fe pz 14 1.780894 1 Fe pz 29 0.627776 1 Fe pz 72 -0.627225 1 Fe fxxz 77 -0.619729 1 Fe fyyz Vector 49 Occ=0.000000D+00 E= 3.684147D-01 MO Center= -3.6D-01, 5.3D-12, -5.6D-14, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.311814 1 Fe py 19 -3.146508 1 Fe py 81 -2.600991 1 Fe fxxy 86 -2.412344 1 Fe fyyy 88 -2.412308 1 Fe fyzz 25 -2.032420 1 Fe py 13 1.780894 1 Fe py 28 0.627776 1 Fe py 71 -0.627225 1 Fe fxxy 76 -0.619725 1 Fe fyyy Vector 50 Occ=0.000000D+00 E= 4.513502D-01 MO Center= 2.7D-01, -7.5D-14, -2.0D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 26.284864 1 Fe px 18 -15.462099 1 Fe px 133 -10.402310 2 O s 134 4.767111 2 O px 48 4.517018 1 Fe dxx 12 3.523065 1 Fe px 80 -3.410169 1 Fe fxxx 5 2.983691 1 Fe s 83 -2.873738 1 Fe fxyy 85 -2.873738 1 Fe fxzz Vector 51 Occ=0.000000D+00 E= 5.281840D-01 MO Center= -3.0D-01, 7.6D-15, -9.0D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.832193 1 Fe fxyz 147 0.222361 2 O dyz 74 -0.192867 1 Fe fxyz 64 0.080761 1 Fe fxyz 52 -0.064867 1 Fe dyz 34 0.034839 1 Fe dyz Vector 52 Occ=0.000000D+00 E= 5.281859D-01 MO Center= -3.0D-01, 7.4D-15, -6.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.916096 1 Fe fxyy 85 -1.916096 1 Fe fxzz 146 0.111181 2 O dyy 148 -0.111181 2 O dzz 73 -0.096432 1 Fe fxyy 75 0.096432 1 Fe fxzz 63 0.040380 1 Fe fxyy 65 -0.040380 1 Fe fxzz 51 -0.032427 1 Fe dyy 53 0.032427 1 Fe dzz Vector 53 Occ=0.000000D+00 E= 5.793487D-01 MO Center= -3.8D-01, 9.8D-14, 1.0D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.429088 1 Fe fyyz 89 -0.809579 1 Fe fzzz 77 -0.113318 1 Fe fyyz 67 0.051567 1 Fe fyyz 79 0.037813 1 Fe fzzz Vector 54 Occ=0.000000D+00 E= 5.793487D-01 MO Center= -3.8D-01, 9.7D-14, 1.0D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.429088 1 Fe fyzz 86 -0.809579 1 Fe fyyy 78 -0.113318 1 Fe fyzz 68 0.051567 1 Fe fyzz 76 0.037813 1 Fe fyyy Vector 55 Occ=0.000000D+00 E= 6.302007D-01 MO Center= 2.2D-02, 4.0D-14, -9.5D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.183543 1 Fe dxz 32 2.338681 1 Fe dxz 50 -1.402188 1 Fe dxz 82 1.388749 1 Fe fxxz 107 -1.118260 1 Fe gxxxz 112 -1.104263 1 Fe gxyyz 114 -1.104266 1 Fe gxzzz 44 0.652164 1 Fe dxz 17 0.566223 1 Fe pz 87 -0.539356 1 Fe fyyz Vector 56 Occ=0.000000D+00 E= 6.302007D-01 MO Center= 2.2D-02, -2.1D-13, 6.9D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.183543 1 Fe dxy 31 2.338681 1 Fe dxy 49 -1.402188 1 Fe dxy 81 1.388749 1 Fe fxxy 106 -1.118260 1 Fe gxxxy 111 -1.104266 1 Fe gxyyy 113 -1.104263 1 Fe gxyzz 43 0.652164 1 Fe dxy 16 0.566223 1 Fe py 86 -0.539350 1 Fe fyyy Vector 57 Occ=0.000000D+00 E= 6.673174D-01 MO Center= -3.8D-01, -1.8D-13, -7.7D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.108042 1 Fe dyy 41 -2.108042 1 Fe dzz 33 1.585488 1 Fe dyy 35 -1.585488 1 Fe dzz 51 -1.055232 1 Fe dyy 53 1.055232 1 Fe dzz 115 -0.743166 1 Fe gyyyy 119 0.743166 1 Fe gzzzz 108 -0.716994 1 Fe gxxyy 110 0.716994 1 Fe gxxzz Vector 58 Occ=0.000000D+00 E= 6.673269D-01 MO Center= -3.8D-01, -4.9D-13, -7.1D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.216068 1 Fe dyz 34 3.170953 1 Fe dyz 52 -2.110458 1 Fe dyz 116 -1.486318 1 Fe gyyyz 118 -1.486318 1 Fe gyzzz 109 -1.433967 1 Fe gxxyz 46 0.857758 1 Fe dyz 58 0.719095 1 Fe dyz 94 -0.398768 1 Fe gxxyz 101 -0.388446 1 Fe gyyyz Vector 59 Occ=0.000000D+00 E= 6.696942D-01 MO Center= -6.7D-01, 6.3D-13, 8.8D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.687092 1 Fe dxz 50 -2.090471 1 Fe dxz 82 -2.075533 1 Fe fxxz 32 2.044204 1 Fe dxz 17 -1.568823 1 Fe pz 20 1.035571 1 Fe pz 112 -0.956758 1 Fe gxyyz 114 -0.956757 1 Fe gxzzz 107 -0.913748 1 Fe gxxxz 87 0.713269 1 Fe fyyz Vector 60 Occ=0.000000D+00 E= 6.696942D-01 MO Center= -6.7D-01, 4.0D-13, 7.2D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.687092 1 Fe dxy 49 -2.090471 1 Fe dxy 81 -2.075533 1 Fe fxxy 31 2.044204 1 Fe dxy 16 -1.568823 1 Fe py 19 1.035571 1 Fe py 111 -0.956757 1 Fe gxyyy 113 -0.956758 1 Fe gxyzz 106 -0.913748 1 Fe gxxxy 86 0.713302 1 Fe fyyy Vector 61 Occ=0.000000D+00 E= 7.251016D-01 MO Center= -6.0D-01, 1.7D-13, 1.2D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 19.522148 1 Fe px 18 -13.622142 1 Fe px 133 -6.190623 2 O s 129 -5.304098 2 O s 5 5.082546 1 Fe s 7 3.681006 1 Fe s 36 -3.406135 1 Fe dxx 4 3.160641 1 Fe s 6 -3.088773 1 Fe s 48 2.933608 1 Fe dxx Vector 62 Occ=0.000000D+00 E= 8.146514D-01 MO Center= 1.7D+00, -1.4D-14, -3.3D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.843869 2 O s 15 -4.235989 1 Fe px 7 4.183262 1 Fe s 129 4.031865 2 O s 130 -3.976114 2 O px 48 -3.550195 1 Fe dxx 36 -3.441657 1 Fe dxx 30 -3.359948 1 Fe dxx 12 -1.771456 1 Fe px 54 -1.429415 1 Fe dxx Vector 63 Occ=0.000000D+00 E= 8.599892D-01 MO Center= 1.1D+00, 6.7D-13, 1.3D-12, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 15.293006 1 Fe px 18 -11.841786 1 Fe px 133 -11.081364 2 O s 129 7.643578 2 O s 7 5.355545 1 Fe s 134 2.703152 2 O px 125 -2.662413 2 O s 5 2.185187 1 Fe s 24 2.077273 1 Fe px 36 -1.790262 1 Fe dxx Vector 64 Occ=0.000000D+00 E= 8.855182D-01 MO Center= 1.5D+00, -6.6D-13, -1.3D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.090540 2 O py 135 -1.529202 2 O py 19 0.991696 1 Fe py 81 -0.902728 1 Fe fxxy 16 -0.837430 1 Fe py 127 -0.806033 2 O py 37 -0.782817 1 Fe dxy 31 -0.692158 1 Fe dxy 55 0.635134 1 Fe dxy 25 0.593299 1 Fe py Vector 65 Occ=0.000000D+00 E= 8.855182D-01 MO Center= 1.5D+00, -1.8D-14, -1.3D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 2.090540 2 O pz 136 -1.529202 2 O pz 20 0.991696 1 Fe pz 82 -0.902728 1 Fe fxxz 17 -0.837430 1 Fe pz 128 -0.806033 2 O pz 38 -0.782817 1 Fe dxz 32 -0.692158 1 Fe dxz 56 0.635134 1 Fe dxz 26 0.593299 1 Fe pz Vector 66 Occ=0.000000D+00 E= 9.137153D-01 MO Center= -4.6D-01, -3.5D-13, -1.9D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 18.623295 1 Fe s 15 -11.997711 1 Fe px 5 9.886085 1 Fe s 48 -9.576411 1 Fe dxx 18 9.388386 1 Fe px 39 -8.745593 1 Fe dyy 41 -8.745593 1 Fe dzz 51 -7.961782 1 Fe dyy 53 -7.961782 1 Fe dzz 36 -7.521315 1 Fe dxx Vector 67 Occ=0.000000D+00 E= 1.101750D+00 MO Center= 6.5D-02, -3.7D-14, -1.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.439509 1 Fe s 15 4.190697 1 Fe px 129 -3.875102 2 O s 133 -3.723839 2 O s 83 -3.612571 1 Fe fxyy 85 -3.612571 1 Fe fxzz 39 -3.337254 1 Fe dyy 41 -3.337254 1 Fe dzz 18 2.813931 1 Fe px 6 -2.703207 1 Fe s Vector 68 Occ=0.000000D+00 E= 1.245587D+00 MO Center= -3.9D-01, -5.7D-15, 9.7D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 34.128916 1 Fe pz 17 -24.739307 1 Fe pz 82 -5.335613 1 Fe fxxz 87 -5.290163 1 Fe fyyz 89 -5.290178 1 Fe fzzz 14 2.365998 1 Fe pz 23 -1.535223 1 Fe pz 26 -1.222636 1 Fe pz 77 -1.178841 1 Fe fyyz 79 -1.178852 1 Fe fzzz Vector 69 Occ=0.000000D+00 E= 1.245587D+00 MO Center= -3.9D-01, 4.2D-13, 7.6D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 34.128916 1 Fe py 16 -24.739307 1 Fe py 81 -5.335613 1 Fe fxxy 86 -5.290178 1 Fe fyyy 88 -5.290163 1 Fe fyzz 13 2.365998 1 Fe py 22 -1.535223 1 Fe py 25 -1.222636 1 Fe py 76 -1.178852 1 Fe fyyy 78 -1.178841 1 Fe fyzz Vector 70 Occ=0.000000D+00 E= 1.292836D+00 MO Center= 1.2D+00, 2.5D-14, 1.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 1.736814 2 O dyz 84 -1.264889 1 Fe fxyz 109 0.516447 1 Fe gxxyz 40 -0.204783 1 Fe dyz 52 -0.136611 1 Fe dyz 34 -0.122304 1 Fe dyz 74 -0.108272 1 Fe fxyz 94 -0.060904 1 Fe gxxyz 46 -0.044827 1 Fe dyz 116 -0.035580 1 Fe gyyyz Vector 71 Occ=0.000000D+00 E= 1.292836D+00 MO Center= 1.2D+00, 2.5D-14, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.868407 2 O dyy 148 -0.868407 2 O dzz 83 -0.632445 1 Fe fxyy 85 0.632445 1 Fe fxzz 108 0.258222 1 Fe gxxyy 110 -0.258222 1 Fe gxxzz 39 -0.102390 1 Fe dyy 41 0.102390 1 Fe dzz 51 -0.068305 1 Fe dyy 53 0.068306 1 Fe dzz Vector 72 Occ=0.000000D+00 E= 1.327448D+00 MO Center= -1.7D-01, 5.4D-14, 1.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 24.301612 1 Fe px 15 -11.959953 1 Fe px 80 -7.774045 1 Fe fxxx 133 -6.972378 2 O s 83 -5.631193 1 Fe fxyy 85 -5.631193 1 Fe fxzz 129 4.520525 2 O s 12 3.103539 1 Fe px 48 2.919118 1 Fe dxx 134 2.883570 2 O px Vector 73 Occ=0.000000D+00 E= 1.636191D+00 MO Center= 9.1D-01, 1.4D-14, 1.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 2.351606 1 Fe fxxy 144 2.005237 2 O dxy 37 1.985190 1 Fe dxy 31 1.716474 1 Fe dxy 106 -1.169812 1 Fe gxxxy 19 -1.150922 1 Fe py 16 0.940238 1 Fe py 131 -0.917994 2 O py 43 0.459479 1 Fe dxy 111 -0.357382 1 Fe gxyyy Vector 74 Occ=0.000000D+00 E= 1.636191D+00 MO Center= 9.1D-01, 2.4D-15, 1.3D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 2.351606 1 Fe fxxz 145 2.005237 2 O dxz 38 1.985190 1 Fe dxz 32 1.716474 1 Fe dxz 107 -1.169812 1 Fe gxxxz 20 -1.150922 1 Fe pz 17 0.940238 1 Fe pz 132 -0.917994 2 O pz 44 0.459479 1 Fe dxz 112 -0.357379 1 Fe gxyyz Vector 75 Occ=0.000000D+00 E= 1.958396D+00 MO Center= 5.0D-01, -3.0D-15, 1.3D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.852755 1 Fe px 36 9.340975 1 Fe dxx 30 9.192219 1 Fe dxx 15 -8.813749 1 Fe px 129 -6.338809 2 O s 7 -6.035628 1 Fe s 5 -4.267061 1 Fe s 130 3.644687 2 O px 48 3.569287 1 Fe dxx 39 2.904080 1 Fe dyy Vector 76 Occ=0.000000D+00 E= 2.091574D+00 MO Center= -2.7D-01, -1.4D-13, -4.0D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.859311 1 Fe s 39 -11.322386 1 Fe dyy 41 -11.322386 1 Fe dzz 7 11.067325 1 Fe s 33 -10.183208 1 Fe dyy 35 -10.183208 1 Fe dzz 36 -8.894097 1 Fe dxx 30 -7.884908 1 Fe dxx 18 7.799808 1 Fe px 6 -6.776210 1 Fe s Vector 77 Occ=0.000000D+00 E= 2.207115D+00 MO Center= -3.6D-01, -5.5D-14, 2.7D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 5.290170 1 Fe dxz 38 4.001010 1 Fe dxz 107 -3.942034 1 Fe gxxxz 112 -3.566813 1 Fe gxyyz 114 -3.566820 1 Fe gxzzz 50 -1.275929 1 Fe dxz 44 0.894994 1 Fe dxz 20 -0.717018 1 Fe pz 97 -0.675492 1 Fe gxyyz 99 -0.675496 1 Fe gxzzz Vector 78 Occ=0.000000D+00 E= 2.207115D+00 MO Center= -3.6D-01, -1.3D-13, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 5.290170 1 Fe dxy 37 4.001010 1 Fe dxy 106 -3.942034 1 Fe gxxxy 111 -3.566820 1 Fe gxyyy 113 -3.566813 1 Fe gxyzz 49 -1.275929 1 Fe dxy 43 0.894994 1 Fe dxy 19 -0.717018 1 Fe py 96 -0.675496 1 Fe gxyyy 98 -0.675492 1 Fe gxyzz Vector 79 Occ=0.000000D+00 E= 2.214697D+00 MO Center= -4.3D-01, -4.1D-14, -8.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.531718 1 Fe dyy 35 -2.531718 1 Fe dzz 39 1.880127 1 Fe dyy 41 -1.880127 1 Fe dzz 108 -1.863573 1 Fe gxxyy 110 1.863573 1 Fe gxxzz 115 -1.800489 1 Fe gyyyy 119 1.800489 1 Fe gzzzz 51 -0.570305 1 Fe dyy 53 0.570305 1 Fe dzz Vector 80 Occ=0.000000D+00 E= 2.214703D+00 MO Center= -4.3D-01, -9.5D-14, -7.8D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.063447 1 Fe dyz 40 3.760275 1 Fe dyz 109 -3.727130 1 Fe gxxyz 116 -3.600985 1 Fe gyyyz 118 -3.600985 1 Fe gyzzz 52 -1.140624 1 Fe dyz 46 0.835778 1 Fe dyz 101 -0.641684 1 Fe gyyyz 103 -0.641684 1 Fe gyzzz 94 -0.631360 1 Fe gxxyz Vector 81 Occ=0.000000D+00 E= 2.323193D+00 MO Center= -3.1D-01, 1.0D-13, 1.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.495558 1 Fe fxyz 84 -2.454253 1 Fe fxyz 34 -0.551138 1 Fe dyz 109 0.551530 1 Fe gxxyz 40 -0.417709 1 Fe dyz 116 0.371602 1 Fe gyyyz 118 0.371602 1 Fe gyzzz 64 0.237531 1 Fe fxyz 147 0.191413 2 O dyz 52 0.106403 1 Fe dyz Vector 82 Occ=0.000000D+00 E= 2.323197D+00 MO Center= -3.1D-01, 9.0D-14, 1.2D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.247779 1 Fe fxyy 75 -2.247779 1 Fe fxzz 83 -1.227127 1 Fe fxyy 85 1.227127 1 Fe fxzz 33 -0.275588 1 Fe dyy 35 0.275588 1 Fe dzz 108 0.275782 1 Fe gxxyy 110 -0.275782 1 Fe gxxzz 39 -0.208862 1 Fe dyy 41 0.208862 1 Fe dzz Vector 83 Occ=0.000000D+00 E= 2.328394D+00 MO Center= -3.8D-01, 5.2D-14, 3.3D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.760227 1 Fe fyyz 87 -1.447717 1 Fe fyyz 79 -0.920083 1 Fe fzzz 89 0.482551 1 Fe fzzz 67 0.148547 1 Fe fyyz 112 -0.125603 1 Fe gxyyz 69 -0.049517 1 Fe fzzz 114 0.041845 1 Fe gxzzz Vector 84 Occ=0.000000D+00 E= 2.328394D+00 MO Center= -3.8D-01, 5.2D-14, 3.7D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.760227 1 Fe fyzz 88 -1.447717 1 Fe fyzz 76 -0.920083 1 Fe fyyy 86 0.482551 1 Fe fyyy 68 0.148547 1 Fe fyzz 113 -0.125603 1 Fe gxyzz 66 -0.049517 1 Fe fyyy 111 0.041845 1 Fe gxyyy Vector 85 Occ=0.000000D+00 E= 2.329651D+00 MO Center= -4.7D-01, -1.6D-13, -1.3D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.064034 1 Fe px 133 -3.898200 2 O s 48 3.209123 1 Fe dxx 33 3.022051 1 Fe dyy 35 3.022051 1 Fe dzz 39 2.863408 1 Fe dyy 41 2.863408 1 Fe dzz 105 1.918546 1 Fe gxxxx 7 -1.873720 1 Fe s 117 -1.833544 1 Fe gyyzz Vector 86 Occ=0.000000D+00 E= 2.372037D+00 MO Center= -3.6D-01, -7.4D-15, 1.2D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.962406 1 Fe fxxz 82 -1.548933 1 Fe fxxz 20 -0.769769 1 Fe pz 77 -0.661243 1 Fe fyyz 79 -0.661282 1 Fe fzzz 87 0.615105 1 Fe fyyz 89 0.615128 1 Fe fzzz 50 -0.352282 1 Fe dxz 17 0.347191 1 Fe pz 32 0.226590 1 Fe dxz Vector 87 Occ=0.000000D+00 E= 2.372037D+00 MO Center= -3.6D-01, 2.1D-13, -3.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.962406 1 Fe fxxy 81 -1.548933 1 Fe fxxy 19 -0.769769 1 Fe py 76 -0.661282 1 Fe fyyy 78 -0.661243 1 Fe fyzz 86 0.615128 1 Fe fyyy 88 0.615105 1 Fe fyzz 49 -0.352282 1 Fe dxy 16 0.347191 1 Fe py 31 0.226590 1 Fe dxy Vector 88 Occ=0.000000D+00 E= 2.576838D+00 MO Center= 6.7D-01, -1.0D-14, -1.3D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 9.281142 1 Fe px 18 -7.824979 1 Fe px 129 7.488471 2 O s 133 -4.612447 2 O s 36 -2.860556 1 Fe dxx 7 2.805595 1 Fe s 30 -2.636988 1 Fe dxx 146 -2.145039 2 O dyy 148 -2.145039 2 O dzz 130 -2.023317 2 O px Vector 89 Occ=0.000000D+00 E= 2.957112D+00 MO Center= 1.1D+00, -8.2D-15, -7.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 6.591432 2 O s 133 -2.816206 2 O s 143 -2.449908 2 O dxx 146 -1.788243 2 O dyy 148 -1.788243 2 O dzz 18 -1.234787 1 Fe px 7 1.221404 1 Fe s 70 1.052839 1 Fe fxxx 24 0.853147 1 Fe px 33 0.795827 1 Fe dyy Vector 90 Occ=0.000000D+00 E= 2.958928D+00 MO Center= -3.7D-01, 1.4D-14, 8.9D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.597912 1 Fe gxyzz 111 -2.199311 1 Fe gxyyy 98 -0.656614 1 Fe gxyzz 96 0.218868 1 Fe gxyyy 112 0.086351 1 Fe gxyyz 78 0.052333 1 Fe fyzz 114 -0.028784 1 Fe gxzzz Vector 91 Occ=0.000000D+00 E= 2.958928D+00 MO Center= -3.7D-01, 1.4D-14, 8.5D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.597912 1 Fe gxyyz 114 -2.199311 1 Fe gxzzz 97 -0.656614 1 Fe gxyyz 99 0.218868 1 Fe gxzzz 113 -0.086351 1 Fe gxyzz 77 0.052333 1 Fe fyyz 111 0.028784 1 Fe gxyyy Vector 92 Occ=0.000000D+00 E= 2.976182D+00 MO Center= -3.8D-01, 2.2D-14, 2.1D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.664474 1 Fe gyyzz 115 -0.778386 1 Fe gyyyy 119 -0.778386 1 Fe gzzzz 102 -0.462888 1 Fe gyyzz 100 0.077004 1 Fe gyyyy 104 0.077004 1 Fe gzzzz 4 -0.045400 1 Fe s Vector 93 Occ=0.000000D+00 E= 2.976186D+00 MO Center= -3.8D-01, 2.1D-14, 2.2D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.110622 1 Fe gyyyz 118 -3.110621 1 Fe gyzzz 101 -0.308444 1 Fe gyyyz 103 0.308444 1 Fe gyzzz Vector 94 Occ=0.000000D+00 E= 2.983382D+00 MO Center= -3.5D-01, 1.7D-14, 1.3D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 6.995322 1 Fe gxxyz 116 -1.238263 1 Fe gyyyz 118 -1.238264 1 Fe gyzzz 94 -0.702913 1 Fe gxxyz 147 -0.266847 2 O dyz 84 0.209190 1 Fe fxyz 74 -0.107527 1 Fe fxyz 101 0.106027 1 Fe gyyyz 103 0.106027 1 Fe gyzzz 34 0.085425 1 Fe dyz Vector 95 Occ=0.000000D+00 E= 2.983382D+00 MO Center= -3.5D-01, 1.8D-14, 1.3D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.497653 1 Fe gxxyy 110 -3.497653 1 Fe gxxzz 115 -0.619136 1 Fe gyyyy 119 0.619136 1 Fe gzzzz 93 -0.351450 1 Fe gxxyy 95 0.351450 1 Fe gxxzz 146 -0.133424 2 O dyy 148 0.133424 2 O dzz 83 0.104597 1 Fe fxyy 85 -0.104597 1 Fe fxzz Vector 96 Occ=0.000000D+00 E= 3.104610D+00 MO Center= -3.8D-01, -2.6D-15, -2.6D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.582091 1 Fe pz 17 -59.698235 1 Fe pz 82 -6.004164 1 Fe fxxz 87 -5.974667 1 Fe fyyz 89 -5.974683 1 Fe fzzz 14 3.994584 1 Fe pz 77 -3.449165 1 Fe fyyz 79 -3.449152 1 Fe fzzz 23 -3.422581 1 Fe pz 72 -3.417053 1 Fe fxxz Vector 97 Occ=0.000000D+00 E= 3.104610D+00 MO Center= -3.8D-01, 1.5D-13, -1.5D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.582091 1 Fe py 16 -59.698235 1 Fe py 81 -6.004164 1 Fe fxxy 86 -5.974683 1 Fe fyyy 88 -5.974667 1 Fe fyzz 13 3.994584 1 Fe py 76 -3.449152 1 Fe fyyy 78 -3.449165 1 Fe fyzz 22 -3.422581 1 Fe py 71 -3.417053 1 Fe fxxy Vector 98 Occ=0.000000D+00 E= 3.190789D+00 MO Center= -4.6D-01, 4.2D-14, 6.3D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 72.879993 1 Fe px 15 -57.415506 1 Fe px 80 -7.714630 1 Fe fxxx 83 -7.082012 1 Fe fxyy 85 -7.082012 1 Fe fxzz 12 4.885479 1 Fe px 133 -4.530855 2 O s 73 -3.834016 1 Fe fxyy 75 -3.834016 1 Fe fxzz 21 -3.803506 1 Fe px Vector 99 Occ=0.000000D+00 E= 3.282292D+00 MO Center= -1.7D-01, 2.8D-15, 1.4D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.219265 1 Fe gxyyz 114 3.219265 1 Fe gxzzz 20 -2.794931 1 Fe pz 107 -2.787335 1 Fe gxxxz 17 2.379575 1 Fe pz 38 -1.296856 1 Fe dxz 32 -1.268742 1 Fe dxz 82 -1.089439 1 Fe fxxz 145 -0.973182 2 O dxz 132 0.704465 2 O pz Vector 100 Occ=0.000000D+00 E= 3.282292D+00 MO Center= -1.7D-01, 1.7D-14, 2.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.219265 1 Fe gxyyy 113 3.219265 1 Fe gxyzz 19 -2.794931 1 Fe py 106 -2.787335 1 Fe gxxxy 16 2.379575 1 Fe py 37 -1.296856 1 Fe dxy 31 -1.268742 1 Fe dxy 81 -1.089439 1 Fe fxxy 144 -0.973182 2 O dxy 131 0.704465 2 O py Vector 101 Occ=0.000000D+00 E= 3.422321D+00 MO Center= 1.3D-01, 8.0D-15, 5.2D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 17.158963 1 Fe px 15 -12.533212 1 Fe px 108 -4.025874 1 Fe gxxyy 110 -4.025874 1 Fe gxxzz 30 3.075429 1 Fe dxx 36 2.941812 1 Fe dxx 133 -2.535035 2 O s 129 -2.491494 2 O s 130 2.462983 2 O px 83 -1.995759 1 Fe fxyy Vector 102 Occ=0.000000D+00 E= 4.686607D+00 MO Center= 1.4D+00, 3.9D-15, 7.3D-16, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.575128 2 O py 123 -1.269292 2 O py 19 -1.091462 1 Fe py 131 -1.021207 2 O py 16 1.005040 1 Fe py 135 0.554225 2 O py 111 0.396235 1 Fe gxyyy 113 0.396233 1 Fe gxyzz 106 -0.318102 1 Fe gxxxy 55 -0.249033 1 Fe dxy Vector 103 Occ=0.000000D+00 E= 4.686607D+00 MO Center= 1.4D+00, 8.0D-16, -1.2D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.575128 2 O pz 124 -1.269292 2 O pz 20 -1.091462 1 Fe pz 132 -1.021207 2 O pz 17 1.005040 1 Fe pz 136 0.554225 2 O pz 112 0.396233 1 Fe gxyyz 114 0.396235 1 Fe gxzzz 107 -0.318102 1 Fe gxxxz 56 -0.249033 1 Fe dxz Vector 104 Occ=0.000000D+00 E= 4.835469D+00 MO Center= -3.2D-01, -9.6D-15, -1.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.033148 1 Fe s 36 8.131022 1 Fe dxx 39 7.794720 1 Fe dyy 41 7.794720 1 Fe dzz 30 7.364882 1 Fe dxx 33 7.046356 1 Fe dyy 35 7.046356 1 Fe dzz 48 5.257506 1 Fe dxx 51 5.071160 1 Fe dyy 53 5.071160 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 5.317339D+00 MO Center= 7.5D-01, 3.9D-15, 1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 15.826350 1 Fe px 15 -12.132758 1 Fe px 6 -3.093344 1 Fe s 117 2.241586 1 Fe gyyzz 39 -2.126251 1 Fe dyy 41 -2.126251 1 Fe dzz 33 -1.886705 1 Fe dyy 35 -1.886705 1 Fe dzz 83 -1.885663 1 Fe fxyy 85 -1.885663 1 Fe fxzz Vector 106 Occ=0.000000D+00 E= 6.374574D+00 MO Center= -3.7D-01, -9.4D-15, -6.0D-15, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.727512 1 Fe gxxyy 110 -1.727512 1 Fe gxxzz 115 1.720763 1 Fe gyyyy 119 -1.720763 1 Fe gzzzz 33 -1.396600 1 Fe dyy 35 1.396600 1 Fe dzz 45 1.043736 1 Fe dyy 47 -1.043736 1 Fe dzz 39 -1.027443 1 Fe dyy 41 1.027443 1 Fe dzz Vector 107 Occ=0.000000D+00 E= 6.374580D+00 MO Center= -3.7D-01, -7.2D-15, -4.8D-15, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.455024 1 Fe gxxyz 116 3.441522 1 Fe gyyyz 118 3.441522 1 Fe gyzzz 34 -2.793195 1 Fe dyz 46 2.087464 1 Fe dyz 40 -2.054891 1 Fe dyz 52 0.542714 1 Fe dyz 94 -0.233082 1 Fe gxxyz 101 -0.224581 1 Fe gyyyz 103 -0.224581 1 Fe gyzzz Vector 108 Occ=0.000000D+00 E= 6.378046D+00 MO Center= -3.8D-01, 1.7D-15, -1.3D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.518811 1 Fe gxyyz 114 3.518810 1 Fe gxzzz 107 3.454020 1 Fe gxxxz 32 -2.878934 1 Fe dxz 38 -2.162509 1 Fe dxz 44 2.054869 1 Fe dxz 50 0.602193 1 Fe dxz 20 0.448322 1 Fe pz 92 -0.244734 1 Fe gxxxz 97 -0.217638 1 Fe gxyyz Vector 109 Occ=0.000000D+00 E= 6.378046D+00 MO Center= -3.8D-01, -1.4D-15, 3.9D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 3.518810 1 Fe gxyyy 113 3.518811 1 Fe gxyzz 106 3.454020 1 Fe gxxxy 31 -2.878934 1 Fe dxy 37 -2.162509 1 Fe dxy 43 2.054869 1 Fe dxy 49 0.602193 1 Fe dxy 19 0.448322 1 Fe py 91 -0.244734 1 Fe gxxxy 96 -0.217638 1 Fe gxyyy Vector 110 Occ=0.000000D+00 E= 6.416788D+00 MO Center= 1.4D+00, 4.5D-16, -9.9D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.975869 2 O dyy 142 -0.975869 2 O dzz 146 -0.482285 2 O dyy 148 0.482285 2 O dzz 83 0.182886 1 Fe fxyy 85 -0.182886 1 Fe fxzz 115 -0.150799 1 Fe gyyyy 119 0.150799 1 Fe gzzzz 33 0.113102 1 Fe dyy 35 -0.113102 1 Fe dzz Vector 111 Occ=0.000000D+00 E= 6.416789D+00 MO Center= 1.4D+00, 4.2D-16, -9.6D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.951738 2 O dyz 147 -0.964571 2 O dyz 84 0.365772 1 Fe fxyz 116 -0.301597 1 Fe gyyyz 118 -0.301597 1 Fe gyzzz 34 0.226203 1 Fe dyz 40 0.195239 1 Fe dyz 94 0.173160 1 Fe gxxyz 109 0.105007 1 Fe gxxyz 46 -0.104215 1 Fe dyz Vector 112 Occ=0.000000D+00 E= 6.630260D+00 MO Center= -2.0D-01, -1.5D-15, -1.0D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.019776 1 Fe px 15 -8.770917 1 Fe px 105 2.104256 1 Fe gxxxx 117 -1.708150 1 Fe gyyzz 133 -1.689014 2 O s 21 -1.540713 1 Fe px 42 1.298186 1 Fe dxx 33 1.205635 1 Fe dyy 35 1.205635 1 Fe dzz 39 1.033815 1 Fe dyy Vector 113 Occ=0.000000D+00 E= 6.666209D+00 MO Center= 1.3D+00, 3.4D-15, 1.5D-15, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.982836 2 O dxy 144 -1.366168 2 O dxy 13 -1.357662 1 Fe py 71 1.138846 1 Fe fxxy 76 1.123435 1 Fe fyyy 78 1.123436 1 Fe fyzz 19 -1.044006 1 Fe py 22 -1.024148 1 Fe py 37 -0.777304 1 Fe dxy 86 0.685051 1 Fe fyyy Vector 114 Occ=0.000000D+00 E= 6.666209D+00 MO Center= 1.3D+00, 9.2D-16, 3.2D-15, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 1.982836 2 O dxz 145 -1.366168 2 O dxz 14 -1.357662 1 Fe pz 72 1.138846 1 Fe fxxz 77 1.123436 1 Fe fyyz 79 1.123435 1 Fe fzzz 20 -1.044006 1 Fe pz 23 -1.024148 1 Fe pz 38 -0.777304 1 Fe dxz 87 0.685051 1 Fe fyyz Vector 115 Occ=0.000000D+00 E= 6.964536D+00 MO Center= -3.4D-01, 1.5D-14, 8.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.560241 1 Fe py 13 9.577327 1 Fe py 71 -8.000679 1 Fe fxxy 76 -8.001750 1 Fe fyyy 78 -8.001752 1 Fe fyzz 22 6.829578 1 Fe py 81 -4.951896 1 Fe fxxy 86 -4.843985 1 Fe fyyy 88 -4.843981 1 Fe fyzz 16 1.122685 1 Fe py Vector 116 Occ=0.000000D+00 E= 6.964536D+00 MO Center= -3.4D-01, 6.7D-15, 2.3D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.560241 1 Fe pz 14 9.577327 1 Fe pz 72 -8.000679 1 Fe fxxz 77 -8.001752 1 Fe fyyz 79 -8.001750 1 Fe fzzz 23 6.829578 1 Fe pz 82 -4.951896 1 Fe fxxz 87 -4.843981 1 Fe fyyz 89 -4.843985 1 Fe fzzz 17 1.122685 1 Fe pz Vector 117 Occ=0.000000D+00 E= 7.008138D+00 MO Center= 3.8D-01, 1.1D-14, -8.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.295613 1 Fe px 12 8.167433 1 Fe px 73 -6.350607 1 Fe fxyy 75 -6.350607 1 Fe fxzz 70 -6.191698 1 Fe fxxx 21 4.889033 1 Fe px 83 -4.574869 1 Fe fxyy 85 -4.574869 1 Fe fxzz 80 -3.631787 1 Fe fxxx 133 -2.289510 2 O s Vector 118 Occ=0.000000D+00 E= 7.138404D+00 MO Center= 5.3D-01, 3.1D-15, -1.0D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.701106 1 Fe px 18 6.462436 1 Fe px 70 -5.751580 1 Fe fxxx 73 -5.567261 1 Fe fxyy 75 -5.567261 1 Fe fxzz 80 -5.050255 1 Fe fxxx 21 4.423102 1 Fe px 83 -3.910116 1 Fe fxyy 85 -3.910116 1 Fe fxzz 129 3.480111 2 O s Vector 119 Occ=0.000000D+00 E= 8.490808D+00 MO Center= -3.8D-01, -5.3D-15, -1.6D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.563363 1 Fe fyzz 78 -1.323822 1 Fe fyzz 66 -0.854718 1 Fe fyyy 88 0.519885 1 Fe fyzz 76 0.441419 1 Fe fyyy 86 -0.173365 1 Fe fyyy 98 -0.078860 1 Fe gxyzz 113 0.031064 1 Fe gxyzz 96 0.026285 1 Fe gxyyy Vector 120 Occ=0.000000D+00 E= 8.490808D+00 MO Center= -3.8D-01, -5.5D-15, -1.6D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.563363 1 Fe fyyz 77 -1.323822 1 Fe fyyz 69 -0.854718 1 Fe fzzz 87 0.519885 1 Fe fyyz 79 0.441419 1 Fe fzzz 89 -0.173365 1 Fe fzzz 97 -0.078860 1 Fe gxyyz 112 0.031064 1 Fe gxyyz 99 0.026285 1 Fe gxzzz Vector 121 Occ=0.000000D+00 E= 8.496172D+00 MO Center= -3.8D-01, 2.6D-15, 5.3D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.187413 1 Fe fxyz 74 -2.169170 1 Fe fxyz 84 0.878110 1 Fe fxyz 147 -0.057292 2 O dyz 141 0.033607 2 O dyz Vector 122 Occ=0.000000D+00 E= 8.496204D+00 MO Center= -3.8D-01, 2.7D-15, 5.4D-15, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093707 1 Fe fxyy 65 -2.093707 1 Fe fxzz 73 -1.084582 1 Fe fxyy 75 1.084582 1 Fe fxzz 83 0.439054 1 Fe fxyy 85 -0.439054 1 Fe fxzz 146 -0.028646 2 O dyy 148 0.028646 2 O dzz Vector 123 Occ=0.000000D+00 E= 8.538870D+00 MO Center= -3.7D-01, -4.2D-16, 3.5D-15, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.650846 1 Fe fxxz 72 -1.407956 1 Fe fxxz 67 -0.664929 1 Fe fyyz 69 -0.663912 1 Fe fzzz 82 0.635919 1 Fe fxxz 77 0.361235 1 Fe fyyz 79 0.360712 1 Fe fzzz 87 -0.171458 1 Fe fyyz 89 -0.171253 1 Fe fzzz 17 0.150941 1 Fe pz Vector 124 Occ=0.000000D+00 E= 8.538870D+00 MO Center= -3.7D-01, -2.7D-17, 2.1D-15, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.650846 1 Fe fxxy 71 -1.407956 1 Fe fxxy 66 -0.663912 1 Fe fyyy 68 -0.664929 1 Fe fyzz 81 0.635919 1 Fe fxxy 76 0.360712 1 Fe fyyy 78 0.361235 1 Fe fyzz 86 -0.171253 1 Fe fyyy 88 -0.171458 1 Fe fyzz 16 0.150941 1 Fe py Vector 125 Occ=0.000000D+00 E= 8.746857D+00 MO Center= -3.3D-01, -4.0D-16, 2.2D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -7.640968 1 Fe px 15 7.528384 1 Fe px 63 -1.614718 1 Fe fxyy 65 -1.614718 1 Fe fxzz 73 1.119956 1 Fe fxyy 75 1.119956 1 Fe fxzz 60 1.061097 1 Fe fxxx 30 -0.729522 1 Fe dxx 133 -0.721179 2 O s 5 0.714148 1 Fe s Vector 126 Occ=0.000000D+00 E= 9.218009D+00 MO Center= -3.7D-01, 6.7D-15, 4.6D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.382721 1 Fe gxyzz 113 -3.372689 1 Fe gxyzz 96 -2.459690 1 Fe gxyyy 111 1.123529 1 Fe gxyyy 68 0.027674 1 Fe fyzz Vector 127 Occ=0.000000D+00 E= 9.218009D+00 MO Center= -3.7D-01, 6.7D-15, 4.2D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.382721 1 Fe gxyyz 112 -3.372689 1 Fe gxyyz 99 -2.459690 1 Fe gxzzz 114 1.123529 1 Fe gxzzz 67 0.027674 1 Fe fyyz Vector 128 Occ=0.000000D+00 E= 9.225329D+00 MO Center= -3.8D-01, -1.1D-15, -6.9D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.220884 1 Fe gyyzz 117 -2.384388 1 Fe gyyzz 100 -0.869675 1 Fe gyyyy 104 -0.869675 1 Fe gzzzz 115 0.398522 1 Fe gyyyy 119 0.398522 1 Fe gzzzz 4 0.039487 1 Fe s Vector 129 Occ=0.000000D+00 E= 9.225332D+00 MO Center= -3.8D-01, -1.2D-15, -6.9D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480117 1 Fe gyyyz 103 -3.480117 1 Fe gyzzz 116 -1.590719 1 Fe gyyyz 118 1.590719 1 Fe gyzzz Vector 130 Occ=0.000000D+00 E= 9.240892D+00 MO Center= -3.7D-01, 1.6D-15, -1.7D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.949860 1 Fe gxxyy 95 -3.949860 1 Fe gxxzz 108 -1.820798 1 Fe gxxyy 110 1.820798 1 Fe gxxzz 100 -0.659199 1 Fe gyyyy 104 0.659199 1 Fe gzzzz 115 0.311822 1 Fe gyyyy 119 -0.311822 1 Fe gzzzz 146 0.058754 2 O dyy 148 -0.058754 2 O dzz Vector 131 Occ=0.000000D+00 E= 9.241030D+00 MO Center= -3.7D-01, 1.3D-15, -1.8D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.899712 1 Fe gxxyz 109 -3.641586 1 Fe gxxyz 101 -1.318403 1 Fe gyyyz 103 -1.318404 1 Fe gyzzz 116 0.623639 1 Fe gyyyz 118 0.623639 1 Fe gyzzz 147 0.117506 2 O dyz 141 -0.079971 2 O dyz 84 -0.066665 1 Fe fxyz 74 0.031822 1 Fe fxyz Vector 132 Occ=0.000000D+00 E= 9.392445D+00 MO Center= -3.6D-01, 5.4D-16, -1.7D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.774469 1 Fe gxxxz 97 -2.836532 1 Fe gxyyz 99 -2.839663 1 Fe gxzzz 107 -1.793716 1 Fe gxxxz 112 1.665984 1 Fe gxyyz 114 1.667410 1 Fe gxzzz 82 -0.473411 1 Fe fxxz 38 -0.434123 1 Fe dxz 145 -0.404993 2 O dxz 32 -0.351770 1 Fe dxz Vector 133 Occ=0.000000D+00 E= 9.392445D+00 MO Center= -3.6D-01, 1.8D-15, 8.6D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.774469 1 Fe gxxxy 96 -2.839663 1 Fe gxyyy 98 -2.836532 1 Fe gxyzz 106 -1.793716 1 Fe gxxxy 111 1.667410 1 Fe gxyyy 113 1.665984 1 Fe gxyzz 81 -0.473411 1 Fe fxxy 37 -0.434123 1 Fe dxy 144 -0.404993 2 O dxy 31 -0.351770 1 Fe dxy Vector 134 Occ=0.000000D+00 E= 9.666528D+00 MO Center= -3.3D-01, 1.1D-15, -8.4D-16, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 6.328356 1 Fe px 15 -4.387346 1 Fe px 93 3.407331 1 Fe gxxyy 95 3.407331 1 Fe gxxzz 108 -2.876138 1 Fe gxxyy 110 -2.876138 1 Fe gxxzz 30 1.797395 1 Fe dxx 36 1.707459 1 Fe dxx 90 -1.454577 1 Fe gxxxx 129 -1.125329 2 O s Vector 135 Occ=0.000000D+00 E= 1.092081D+01 MO Center= -3.8D-01, 1.1D-14, -6.0D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.140909 1 Fe s 3 8.184197 1 Fe s 48 7.033717 1 Fe dxx 51 6.966412 1 Fe dyy 53 6.966412 1 Fe dzz 93 -6.382989 1 Fe gxxyy 95 -6.382989 1 Fe gxxzz 102 -6.298797 1 Fe gyyzz 117 -5.636075 1 Fe gyyzz 108 -5.439286 1 Fe gxxyy Vector 136 Occ=0.000000D+00 E= 1.721923D+01 MO Center= 1.4D+00, -8.2D-17, -1.8D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.787126 2 O s 129 5.554956 2 O s 137 -3.250506 2 O dxx 140 -3.264924 2 O dyy 142 -3.264924 2 O dzz 146 -2.556989 2 O dyy 148 -2.556989 2 O dzz 143 -2.542238 2 O dxx 18 -2.083092 1 Fe px 133 -2.083584 2 O s Vector 137 Occ=0.000000D+00 E= 1.801095D+01 MO Center= -3.8D-01, 3.1D-15, 6.1D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.254380 1 Fe py 13 9.274830 1 Fe py 71 -4.415723 1 Fe fxxy 76 -4.414720 1 Fe fyyy 78 -4.414720 1 Fe fyzz 16 -4.155344 1 Fe py 61 -3.273780 1 Fe fxxy 66 -3.272183 1 Fe fyyy 68 -3.272184 1 Fe fyzz 22 2.538995 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.801095D+01 MO Center= -3.8D-01, 8.6D-17, 1.5D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.254380 1 Fe pz 14 9.274830 1 Fe pz 72 -4.415723 1 Fe fxxz 77 -4.414720 1 Fe fyyz 79 -4.414720 1 Fe fzzz 17 -4.155344 1 Fe pz 62 -3.273780 1 Fe fxxz 67 -3.272184 1 Fe fyyz 69 -3.272183 1 Fe fzzz 23 2.538995 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.809223D+01 MO Center= -3.9D-01, 3.4D-16, 1.4D-15, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 10.001606 1 Fe px 12 9.497078 1 Fe px 70 -4.516013 1 Fe fxxx 73 -4.492844 1 Fe fxyy 75 -4.492844 1 Fe fxzz 60 -3.215274 1 Fe fxxx 63 -3.228137 1 Fe fxyy 65 -3.228137 1 Fe fxzz 15 -2.886678 1 Fe px 83 -2.787104 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.854718D+01 MO Center= -3.8D-01, 1.6D-15, -5.6D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.002394 1 Fe dyz 46 -14.863676 1 Fe dyz 94 -12.015244 1 Fe gxxyz 101 -12.009625 1 Fe gyyyz 103 -12.009625 1 Fe gyzzz 109 -9.578567 1 Fe gxxyz 116 -9.590135 1 Fe gyyyz 118 -9.590135 1 Fe gyzzz 40 -2.280974 1 Fe dyz 52 -0.664341 1 Fe dyz Vector 141 Occ=0.000000D+00 E= 1.854732D+01 MO Center= -3.8D-01, 1.7D-14, -2.3D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.001195 1 Fe dyy 35 -9.001195 1 Fe dzz 45 -7.431838 1 Fe dyy 47 7.431838 1 Fe dzz 93 -6.007620 1 Fe gxxyy 95 6.007620 1 Fe gxxzz 100 -6.004813 1 Fe gyyyy 104 6.004813 1 Fe gzzzz 108 -4.789282 1 Fe gxxyy 110 4.789282 1 Fe gxxzz Vector 142 Occ=0.000000D+00 E= 1.859379D+01 MO Center= -3.7D-01, -1.1D-15, -1.0D-14, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.155104 1 Fe dxz 44 -14.862797 1 Fe dxz 92 -12.062950 1 Fe gxxxz 97 -12.017825 1 Fe gxyyz 99 -12.017833 1 Fe gxzzz 112 -9.706427 1 Fe gxyyz 114 -9.706420 1 Fe gxzzz 107 -9.627698 1 Fe gxxxz 38 -2.155731 1 Fe dxz 50 -0.738655 1 Fe dxz Vector 143 Occ=0.000000D+00 E= 1.859379D+01 MO Center= -3.7D-01, -5.6D-15, -1.0D-15, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.155104 1 Fe dxy 43 -14.862797 1 Fe dxy 91 -12.062950 1 Fe gxxxy 96 -12.017833 1 Fe gxyyy 98 -12.017825 1 Fe gxyzz 111 -9.706420 1 Fe gxyyy 113 -9.706427 1 Fe gxyzz 106 -9.627698 1 Fe gxxxy 37 -2.155731 1 Fe dxy 49 -0.738655 1 Fe dxy Vector 144 Occ=0.000000D+00 E= 1.889888D+01 MO Center= -3.9D-01, -1.2D-14, -6.1D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.518873 1 Fe s 5 27.120713 1 Fe s 33 -26.693310 1 Fe dyy 35 -26.693310 1 Fe dzz 30 -24.477220 1 Fe dxx 6 18.008491 1 Fe s 7 12.632240 1 Fe s 45 11.747524 1 Fe dyy 47 11.747524 1 Fe dzz 42 10.148449 1 Fe dxx Vector 145 Occ=0.000000D+00 E= 1.925233D+01 MO Center= -3.0D-01, 2.3D-15, 4.6D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 13.857260 1 Fe dxx 42 -10.094992 1 Fe dxx 18 -8.523066 1 Fe px 90 -7.418777 1 Fe gxxxx 105 -6.471328 1 Fe gxxxx 102 6.014963 1 Fe gyyzz 117 4.796702 1 Fe gyyzz 3 -4.672035 1 Fe s 15 4.605020 1 Fe px 93 -4.468353 1 Fe gxxyy Vector 146 Occ=0.000000D+00 E= 6.071771D+01 MO Center= -3.8D-01, 1.6D-15, -4.1D-16, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.200269 1 Fe s 30 -44.061086 1 Fe dxx 33 -44.109115 1 Fe dyy 35 -44.109115 1 Fe dzz 5 36.285674 1 Fe s 2 29.192130 1 Fe s 4 -24.460079 1 Fe s 6 20.273605 1 Fe s 7 15.983346 1 Fe s 51 12.128283 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.587186D+01 MO Center= 1.4D+00, 5.9D-17, 6.3D-17, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 5.503955 2 O s 125 5.398556 2 O s 121 -4.295991 2 O s 120 2.702331 2 O s 133 -2.552916 2 O s 143 -2.341079 2 O dxx 140 -2.306407 2 O dyy 142 -2.306407 2 O dzz 137 -2.292956 2 O dxx 146 -2.292340 2 O dyy Line search: step= 1.00 grad=-2.3D-02 hess= 2.4D-03 energy= -1338.327721 mode=restrict new step= 4.00 predicted energy= -1338.359494 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Fe 26.0000 -0.16206418 0.00000000 0.00000000 2 O 8.0000 1.17248359 0.00000000 0.00000000 Atomic Mass ----------- Fe 55.934900 O 15.994910 Effective nuclear repulsion energy (a.u.) 82.4765293212 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 9.7627026357 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 161 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 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 3.67D-07 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-10 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -1338.1557328341 7.39D-01 1.58D-01 526.0 2 -1338.2109604980 4.99D-01 1.09D-01 539.1 3 -1338.2293187336 1.51D-01 2.67D-02 566.7 4 -1338.2312202610 1.23D-02 3.04D-03 602.8 5 -1338.2312453146 2.65D-03 7.89D-04 646.9 6 -1338.2312467873 7.00D-04 2.13D-04 690.4 7 -1338.2312468982 2.03D-04 5.86D-05 717.6 Total DFT energy = -1338.231246898231 One electron energy = -2001.103577387596 Coulomb energy = 644.139954906345 Exchange-Corr. energy = -63.744153738191 Nuclear repulsion energy = 82.476529321210 Numeric. integr. density = 33.000002601891 Total iterative time = 201.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.551171D+02 MO Center= -1.6D-01, -3.0D-18, 5.7D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988407 1 Fe s 2 -0.161630 1 Fe s 3 0.042832 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.996364D+01 MO Center= -1.6D-01, 7.8D-16, 2.6D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.973320 1 Fe s 1 0.177162 1 Fe s 5 0.071940 1 Fe s 4 -0.060273 1 Fe s 6 0.044042 1 Fe s 3 0.043132 1 Fe s 7 0.035572 1 Fe s 33 -0.033416 1 Fe dyy 35 -0.033416 1 Fe dzz 30 -0.033178 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.590337D+01 MO Center= -1.6D-01, -5.8D-16, 7.2D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.000084 1 Fe py 16 -0.073504 1 Fe py 19 0.061444 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.590337D+01 MO Center= -1.6D-01, -7.3D-17, -2.9D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.000084 1 Fe pz 17 -0.073504 1 Fe pz 20 0.061444 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.588265D+01 MO Center= -1.6D-01, 3.0D-16, 3.8D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000087 1 Fe px 15 -0.077668 1 Fe px 18 0.063630 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.910452D+01 MO Center= 1.2D+00, -1.5D-16, -1.1D-16, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.552926 2 O s 121 0.461368 2 O s 129 0.047384 2 O s 125 0.029122 2 O s 18 -0.028961 1 Fe px Vector 7 Occ=1.000000D+00 E=-3.763123D+00 MO Center= -1.5D-01, 1.9D-14, 5.0D-14, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.843636 1 Fe s 4 -0.231647 1 Fe s 6 -0.088161 1 Fe s 33 0.071867 1 Fe dyy 35 0.071867 1 Fe dzz 5 0.069464 1 Fe s 30 0.061022 1 Fe dxx 48 0.049411 1 Fe dxx 2 -0.048860 1 Fe s 51 0.042606 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.580716D+00 MO Center= -1.6D-01, -2.1D-13, 2.6D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.004774 1 Fe py 19 0.221787 1 Fe py 16 -0.217791 1 Fe py 14 -0.042499 1 Fe pz 22 -0.033648 1 Fe py Vector 9 Occ=1.000000D+00 E=-2.580716D+00 MO Center= -1.6D-01, -7.4D-15, -2.6D-13, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.004774 1 Fe pz 20 0.221787 1 Fe pz 17 -0.217791 1 Fe pz 13 0.042499 1 Fe py 23 -0.033648 1 Fe pz Vector 10 Occ=1.000000D+00 E=-2.578128D+00 MO Center= -1.4D-01, 2.1D-13, 2.4D-13, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.976721 1 Fe px 15 -0.172780 1 Fe px 18 0.145154 1 Fe px 125 0.043488 2 O s 3 -0.034028 1 Fe s 126 -0.027689 2 O px 21 -0.027420 1 Fe px 129 0.026575 2 O s 133 0.025200 2 O s Vector 11 Occ=1.000000D+00 E=-1.199710D+00 MO Center= 9.5D-01, -2.4D-13, -1.5D-13, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.590099 2 O s 129 0.342210 2 O s 30 0.241454 1 Fe dxx 12 -0.214492 1 Fe px 121 -0.193322 2 O s 3 -0.135403 1 Fe s 120 -0.126556 2 O s 33 -0.093521 1 Fe dyy 35 -0.093521 1 Fe dzz 126 -0.071888 2 O px Vector 12 Occ=1.000000D+00 E=-7.581786D-01 MO Center= 4.3D-01, -7.2D-16, -1.7D-14, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.171245 1 Fe dxz 128 0.295451 2 O pz 124 0.202630 2 O pz 132 0.194148 2 O pz 20 0.118522 1 Fe pz 17 -0.075006 1 Fe pz 14 -0.059942 1 Fe pz 107 0.060101 1 Fe gxxxz 50 0.049127 1 Fe dxz 72 0.047918 1 Fe fxxz Vector 13 Occ=1.000000D+00 E=-7.581786D-01 MO Center= 4.3D-01, 1.1D-13, 1.8D-15, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.171245 1 Fe dxy 127 0.295451 2 O py 123 0.202630 2 O py 131 0.194148 2 O py 19 0.118522 1 Fe py 16 -0.075006 1 Fe py 13 -0.059942 1 Fe py 106 0.060101 1 Fe gxxxy 49 0.049127 1 Fe dxy 71 0.047918 1 Fe fxxy Vector 14 Occ=1.000000D+00 E=-7.421423D-01 MO Center= 6.5D-01, 4.5D-13, 3.1D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.697104 1 Fe dxx 33 -0.317007 1 Fe dyy 35 -0.317007 1 Fe dzz 126 -0.298989 2 O px 129 -0.255484 2 O s 122 -0.224519 2 O px 125 -0.190475 2 O s 15 -0.139121 1 Fe px 18 0.135307 1 Fe px 130 -0.134079 2 O px Vector 15 Occ=1.000000D+00 E=-6.710161D-01 MO Center= -1.6D-01, -6.8D-14, -8.0D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.670114 1 Fe dyz 52 0.069715 1 Fe dyz 46 0.042881 1 Fe dyz 109 0.040210 1 Fe gxxyz 40 -0.039457 1 Fe dyz 116 0.029769 1 Fe gyyyz 118 0.029769 1 Fe gyzzz Vector 16 Occ=1.000000D+00 E=-6.710154D-01 MO Center= -1.6D-01, -6.3D-14, -8.2D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.835057 1 Fe dyy 35 -0.835057 1 Fe dzz 51 0.034858 1 Fe dyy 53 -0.034858 1 Fe dzz Vector 17 Occ=1.000000D+00 E=-5.213883D-01 MO Center= 4.4D-01, 2.2D-14, 7.1D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.183394 1 Fe dxz 128 -0.345022 2 O pz 132 -0.303489 2 O pz 20 -0.258899 1 Fe pz 124 -0.233278 2 O pz 17 0.096882 1 Fe pz 14 0.071176 1 Fe pz 50 0.062307 1 Fe dxz 38 -0.059518 1 Fe dxz 82 -0.051556 1 Fe fxxz Vector 18 Occ=1.000000D+00 E=-5.213883D-01 MO Center= 4.4D-01, 4.2D-13, 1.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.183394 1 Fe dxy 127 -0.345022 2 O py 131 -0.303489 2 O py 19 -0.258899 1 Fe py 123 -0.233278 2 O py 16 0.096882 1 Fe py 13 0.071176 1 Fe py 49 0.062307 1 Fe dxy 37 -0.059518 1 Fe dxy 81 -0.051556 1 Fe fxxy Vector 19 Occ=1.000000D+00 E=-5.031529D-01 MO Center= 1.8D-01, 2.9D-14, -2.3D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.335045 1 Fe dxx 33 -0.293894 1 Fe dyy 35 -0.293894 1 Fe dzz 4 -0.280169 1 Fe s 18 -0.251869 1 Fe px 5 -0.236065 1 Fe s 126 0.235723 2 O px 3 0.215502 1 Fe s 6 0.173687 1 Fe s 130 0.170287 2 O px Vector 20 Occ=0.000000D+00 E=-3.669335D-01 MO Center= -6.1D-01, 6.3D-14, 1.4D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.392127 1 Fe dxx 18 -0.328893 1 Fe px 15 -0.245246 1 Fe px 126 0.227887 2 O px 130 0.195036 2 O px 33 -0.177636 1 Fe dyy 35 -0.177636 1 Fe dzz 7 0.169805 1 Fe s 5 0.167349 1 Fe s 4 0.159869 1 Fe s Vector 21 Occ=0.000000D+00 E=-2.516296D-01 MO Center= -3.4D-01, -4.6D-15, -2.9D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.012729 1 Fe pz 26 0.329830 1 Fe pz 32 0.282910 1 Fe dxz 132 -0.179064 2 O pz 128 -0.168707 2 O pz 20 -0.143170 1 Fe pz 124 -0.113283 2 O pz 136 -0.108314 2 O pz 50 -0.095887 1 Fe dxz 38 -0.078940 1 Fe dxz Vector 22 Occ=0.000000D+00 E=-2.516296D-01 MO Center= -3.4D-01, -5.6D-13, 9.0D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.012729 1 Fe py 25 0.329830 1 Fe py 31 0.282910 1 Fe dxy 131 -0.179064 2 O py 127 -0.168707 2 O py 19 -0.143170 1 Fe py 123 -0.113283 2 O py 135 -0.108314 2 O py 49 -0.095887 1 Fe dxy 37 -0.078940 1 Fe dxy Vector 23 Occ=0.000000D+00 E=-1.595561D-01 MO Center= 7.2D-01, -2.0D-12, -2.3D-12, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.804486 1 Fe px 7 0.590082 1 Fe s 24 0.565913 1 Fe px 18 -0.425379 1 Fe px 129 -0.250297 2 O s 30 0.202742 1 Fe dxx 125 -0.188176 2 O s 8 0.144782 1 Fe s 5 -0.126512 1 Fe s 48 -0.113787 1 Fe dxx Vector 24 Occ=0.000000D+00 E=-1.160027D-01 MO Center= -2.2D+00, -5.6D-15, 1.4D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.730886 1 Fe s 24 -0.409231 1 Fe px 15 0.379264 1 Fe px 5 -0.344117 1 Fe s 7 0.345619 1 Fe s 27 -0.266781 1 Fe px 6 0.231154 1 Fe s 4 -0.207526 1 Fe s 133 -0.176456 2 O s 30 -0.116280 1 Fe dxx Vector 25 Occ=0.000000D+00 E=-9.810591D-02 MO Center= -1.6D-01, -3.3D-12, -4.6D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.212054 1 Fe dyz 52 0.690127 1 Fe dyz 34 -0.220990 1 Fe dyz 40 0.114981 1 Fe dyz 147 0.026332 2 O dyz Vector 26 Occ=0.000000D+00 E=-9.810588D-02 MO Center= -1.6D-01, -3.2D-12, -4.4D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.606025 1 Fe dyy 59 -0.606025 1 Fe dzz 51 0.345065 1 Fe dyy 53 -0.345065 1 Fe dzz 33 -0.110493 1 Fe dyy 35 0.110493 1 Fe dzz 39 0.057493 1 Fe dyy 41 -0.057493 1 Fe dzz Vector 27 Occ=0.000000D+00 E=-8.866705D-02 MO Center= 1.2D+00, 3.7D-12, 3.1D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.944559 1 Fe dxz 29 0.549090 1 Fe pz 50 0.446925 1 Fe dxz 17 -0.380286 1 Fe pz 26 0.278142 1 Fe pz 32 -0.110068 1 Fe dxz 82 -0.061856 1 Fe fxxz 128 -0.057054 2 O pz 20 0.049448 1 Fe pz 124 -0.037686 2 O pz Vector 28 Occ=0.000000D+00 E=-8.866705D-02 MO Center= 1.2D+00, 2.4D-12, 4.6D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.944559 1 Fe dxy 28 0.549090 1 Fe py 49 0.446925 1 Fe dxy 16 -0.380286 1 Fe py 25 0.278142 1 Fe py 31 -0.110068 1 Fe dxy 81 -0.061856 1 Fe fxxy 127 -0.057054 2 O py 19 0.049448 1 Fe py 123 -0.037686 2 O py Vector 29 Occ=0.000000D+00 E=-7.822012D-02 MO Center= -1.6D+00, -4.6D-13, -2.0D-12, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.131384 1 Fe dxz 17 1.065957 1 Fe pz 29 -0.743074 1 Fe pz 50 0.439570 1 Fe dxz 20 -0.426746 1 Fe pz 136 -0.260234 2 O pz 14 0.115937 1 Fe pz 132 -0.102558 2 O pz 128 -0.091461 2 O pz 82 -0.087886 1 Fe fxxz Vector 30 Occ=0.000000D+00 E=-7.822012D-02 MO Center= -1.6D+00, -1.1D-12, -1.8D-13, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.131384 1 Fe dxy 16 1.065957 1 Fe py 28 -0.743074 1 Fe py 49 0.439570 1 Fe dxy 19 -0.426746 1 Fe py 135 -0.260234 2 O py 13 0.115937 1 Fe py 131 -0.102558 2 O py 127 -0.091461 2 O py 81 -0.087886 1 Fe fxxy Vector 31 Occ=0.000000D+00 E=-7.662948D-02 MO Center= 1.5D+00, 2.6D-12, 3.7D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.673164 1 Fe dxx 8 0.593866 1 Fe s 57 -0.531209 1 Fe dyy 59 -0.531209 1 Fe dzz 129 -0.412876 2 O s 18 0.399990 1 Fe px 27 0.399118 1 Fe px 15 -0.335885 1 Fe px 51 -0.242353 1 Fe dyy 53 -0.242353 1 Fe dzz Vector 32 Occ=0.000000D+00 E=-4.995910D-02 MO Center= 1.4D+00, -3.8D-13, -3.6D-13, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.415266 1 Fe s 54 -1.197350 1 Fe dxx 27 1.024298 1 Fe px 24 -0.956331 1 Fe px 7 -0.754012 1 Fe s 134 0.348278 2 O px 57 -0.342497 1 Fe dyy 59 -0.342497 1 Fe dzz 129 0.280809 2 O s 48 -0.259114 1 Fe dxx Vector 33 Occ=0.000000D+00 E=-3.796119D-02 MO Center= -3.3D+00, -3.7D-14, 4.2D-13, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.219530 1 Fe s 133 -2.010843 2 O s 57 -1.757563 1 Fe dyy 59 -1.757563 1 Fe dzz 15 1.703043 1 Fe px 54 -1.541404 1 Fe dxx 24 1.293709 1 Fe px 18 -1.070745 1 Fe px 27 -0.980668 1 Fe px 7 0.868324 1 Fe s Vector 34 Occ=0.000000D+00 E=-6.746953D-04 MO Center= -4.5D-02, -1.4D-13, 1.8D-15, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.614657 1 Fe pz 26 -2.269386 1 Fe pz 29 1.426506 1 Fe pz 20 -0.751486 1 Fe pz 14 0.441393 1 Fe pz 56 0.386022 1 Fe dxz 87 -0.293127 1 Fe fyyz 89 -0.293127 1 Fe fzzz 82 -0.287508 1 Fe fxxz 136 -0.209692 2 O pz Vector 35 Occ=0.000000D+00 E=-6.746953D-04 MO Center= -4.5D-02, 6.8D-13, -9.5D-14, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.614657 1 Fe py 25 -2.269386 1 Fe py 28 1.426506 1 Fe py 19 -0.751486 1 Fe py 13 0.441393 1 Fe py 55 0.386022 1 Fe dxy 86 -0.293127 1 Fe fyyy 88 -0.293127 1 Fe fyzz 81 -0.287508 1 Fe fxxy 135 -0.209692 2 O py Vector 36 Occ=0.000000D+00 E= 4.027074D-02 MO Center= 9.8D-01, -6.4D-13, -4.2D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 4.525728 1 Fe s 8 3.331610 1 Fe s 57 -2.598894 1 Fe dyy 59 -2.598894 1 Fe dzz 15 2.008323 1 Fe px 54 -1.748427 1 Fe dxx 24 -1.480110 1 Fe px 48 -1.482819 1 Fe dxx 5 -0.942066 1 Fe s 27 0.799962 1 Fe px Vector 37 Occ=0.000000D+00 E= 4.288499D-02 MO Center= -1.5D-01, -6.5D-14, -5.4D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.023487 1 Fe dyy 53 -1.023487 1 Fe dzz 57 -0.894517 1 Fe dyy 59 0.894517 1 Fe dzz 33 -0.248982 1 Fe dyy 35 0.248982 1 Fe dzz 108 0.040755 1 Fe gxxyy 110 -0.040755 1 Fe gxxzz 115 0.040609 1 Fe gyyyy 119 -0.040609 1 Fe gzzzz Vector 38 Occ=0.000000D+00 E= 4.288569D-02 MO Center= -1.5D-01, -3.7D-14, -5.3D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.046977 1 Fe dyz 58 -1.789031 1 Fe dyz 34 -0.497969 1 Fe dyz 109 0.081513 1 Fe gxxyz 116 0.081222 1 Fe gyyyz 118 0.081222 1 Fe gyzzz 147 0.041838 2 O dyz Vector 39 Occ=0.000000D+00 E= 6.785754D-02 MO Center= -8.4D-02, 8.2D-13, -2.7D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 7.399456 1 Fe s 8 2.581936 1 Fe s 129 -2.503245 2 O s 54 -2.388320 1 Fe dxx 57 -2.382517 1 Fe dyy 59 -2.382517 1 Fe dzz 133 -2.217515 2 O s 51 -2.127869 1 Fe dyy 53 -2.127869 1 Fe dzz 24 1.744108 1 Fe px Vector 40 Occ=0.000000D+00 E= 7.021130D-02 MO Center= -1.3D-01, 2.7D-13, 4.1D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.090305 1 Fe dxz 56 -1.765710 1 Fe dxz 26 -0.595695 1 Fe pz 17 0.549711 1 Fe pz 136 0.464545 2 O pz 132 -0.425571 2 O pz 32 -0.260041 1 Fe dxz 20 -0.203674 1 Fe pz 29 0.197146 1 Fe pz 128 -0.112606 2 O pz Vector 41 Occ=0.000000D+00 E= 7.021130D-02 MO Center= -1.3D-01, -8.6D-13, 2.4D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.090305 1 Fe dxy 55 -1.765710 1 Fe dxy 25 -0.595695 1 Fe py 16 0.549711 1 Fe py 135 0.464545 2 O py 131 -0.425571 2 O py 31 -0.260041 1 Fe dxy 19 -0.203674 1 Fe py 28 0.197146 1 Fe py 127 -0.112606 2 O py Vector 42 Occ=0.000000D+00 E= 8.129905D-02 MO Center= 1.1D+00, 3.2D-14, -1.9D-11, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.259680 1 Fe pz 136 -3.457302 2 O pz 50 2.726654 1 Fe dxz 20 -2.558689 1 Fe pz 26 1.548337 1 Fe pz 56 0.788712 1 Fe dxz 32 -0.590765 1 Fe dxz 14 0.529719 1 Fe pz 82 -0.368067 1 Fe fxxz 38 -0.339066 1 Fe dxz Vector 43 Occ=0.000000D+00 E= 8.129905D-02 MO Center= 1.1D+00, -3.1D-11, -1.4D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.259680 1 Fe py 135 -3.457302 2 O py 49 2.726654 1 Fe dxy 19 -2.558689 1 Fe py 25 1.548337 1 Fe py 55 0.788712 1 Fe dxy 31 -0.590765 1 Fe dxy 13 0.529719 1 Fe py 81 -0.368067 1 Fe fxxy 37 -0.339066 1 Fe dxy Vector 44 Occ=0.000000D+00 E= 8.206815D-02 MO Center= 3.6D-01, 3.1D-11, 2.0D-11, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 8.913534 1 Fe px 7 8.395392 1 Fe s 133 -7.178181 2 O s 18 -6.396716 1 Fe px 134 4.163857 2 O px 54 -4.112938 1 Fe dxx 8 4.049617 1 Fe s 57 -3.200538 1 Fe dyy 59 -3.200538 1 Fe dzz 5 2.205997 1 Fe s Vector 45 Occ=0.000000D+00 E= 1.245466D-01 MO Center= 4.1D-01, 9.8D-13, 7.2D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 6.972150 2 O s 7 -5.327357 1 Fe s 24 -2.904007 1 Fe px 129 -2.391911 2 O s 57 1.695649 1 Fe dyy 59 1.695649 1 Fe dzz 8 -0.863893 1 Fe s 27 0.742141 1 Fe px 4 -0.546225 1 Fe s 3 -0.461071 1 Fe s Vector 46 Occ=0.000000D+00 E= 3.100211D-01 MO Center= -7.6D-01, -3.2D-12, 3.7D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 21.909271 1 Fe s 15 12.906220 1 Fe px 133 -9.948931 2 O s 18 -6.305193 1 Fe px 51 -5.535193 1 Fe dyy 53 -5.535193 1 Fe dzz 57 -5.463279 1 Fe dyy 59 -5.463279 1 Fe dzz 54 -5.372761 1 Fe dxx 5 4.267522 1 Fe s Vector 47 Occ=0.000000D+00 E= 3.203024D-01 MO Center= -1.6D-01, 3.0D-12, -1.4D-13, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.821186 1 Fe py 19 -4.539539 1 Fe py 81 -2.379827 1 Fe fxxy 86 -2.346733 1 Fe fyyy 88 -2.346741 1 Fe fyzz 25 -1.965135 1 Fe py 13 1.812245 1 Fe py 17 -0.884537 1 Fe pz 135 -0.662575 2 O py 28 0.642787 1 Fe py Vector 48 Occ=0.000000D+00 E= 3.203024D-01 MO Center= -1.6D-01, 2.9D-14, 6.4D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 9.821186 1 Fe pz 20 -4.539539 1 Fe pz 82 -2.379827 1 Fe fxxz 87 -2.346741 1 Fe fyyz 89 -2.346733 1 Fe fzzz 26 -1.965135 1 Fe pz 14 1.812245 1 Fe pz 16 0.884537 1 Fe py 136 -0.662575 2 O pz 29 0.642787 1 Fe pz Vector 49 Occ=0.000000D+00 E= 3.747237D-01 MO Center= 3.5D-01, 1.4D-13, -1.5D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 20.430627 1 Fe px 133 -17.305386 2 O s 18 -15.505466 1 Fe px 5 8.201407 1 Fe s 134 5.383187 2 O px 4 5.076431 1 Fe s 6 -4.802977 1 Fe s 48 4.158430 1 Fe dxx 3 4.046895 1 Fe s 36 -3.138363 1 Fe dxx Vector 50 Occ=0.000000D+00 E= 4.535224D-01 MO Center= -4.3D-02, 1.8D-14, 3.6D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.699023 1 Fe fxyz 40 0.288028 1 Fe dyz 52 -0.227124 1 Fe dyz 34 0.211412 1 Fe dyz 147 0.204443 2 O dyz 74 -0.111033 1 Fe fxyz 116 -0.110542 1 Fe gyyyz 118 -0.110542 1 Fe gyzzz 58 0.086134 1 Fe dyz 64 0.082613 1 Fe fxyz Vector 51 Occ=0.000000D+00 E= 4.535232D-01 MO Center= -4.3D-02, 1.7D-14, 3.7D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.849507 1 Fe fxyy 85 -1.849507 1 Fe fxzz 39 0.144049 1 Fe dyy 41 -0.144049 1 Fe dzz 51 -0.113580 1 Fe dyy 53 0.113580 1 Fe dzz 33 0.105733 1 Fe dyy 35 -0.105733 1 Fe dzz 146 0.102222 2 O dyy 148 -0.102222 2 O dzz Vector 52 Occ=0.000000D+00 E= 4.974268D-01 MO Center= -1.6D-01, 5.8D-14, 1.3D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.404905 1 Fe fyyz 89 -0.801672 1 Fe fzzz 88 -0.086595 1 Fe fyzz 77 -0.070760 1 Fe fyyz 67 0.052732 1 Fe fyyz 86 0.028866 1 Fe fyyy Vector 53 Occ=0.000000D+00 E= 4.974268D-01 MO Center= -1.6D-01, 5.8D-14, 1.3D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.404905 1 Fe fyzz 86 -0.801672 1 Fe fyyy 87 0.086595 1 Fe fyyz 78 -0.070760 1 Fe fyzz 68 0.052732 1 Fe fyzz 89 -0.028866 1 Fe fzzz Vector 54 Occ=0.000000D+00 E= 5.066224D-01 MO Center= 3.3D-01, -1.0D-13, 1.4D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 35.270967 1 Fe px 18 -27.819428 1 Fe px 133 -16.387712 2 O s 129 7.517824 2 O s 134 6.573452 2 O px 5 5.119184 1 Fe s 80 -4.319338 1 Fe fxxx 130 -3.934098 2 O px 36 -3.706410 1 Fe dxx 48 3.553932 1 Fe dxx Vector 55 Occ=0.000000D+00 E= 5.765597D-01 MO Center= -2.0D-01, -4.5D-14, -2.3D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.081056 1 Fe dyz 34 3.069510 1 Fe dyz 52 -2.194405 1 Fe dyz 116 -1.373213 1 Fe gyyyz 118 -1.373213 1 Fe gyzzz 109 -1.348864 1 Fe gxxyz 46 0.834899 1 Fe dyz 58 0.779708 1 Fe dyz 84 -0.417675 1 Fe fxyz 94 -0.365099 1 Fe gxxyz Vector 56 Occ=0.000000D+00 E= 5.765629D-01 MO Center= -2.0D-01, -4.6D-14, -2.3D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.040523 1 Fe dyy 41 -2.040523 1 Fe dzz 33 1.534748 1 Fe dyy 35 -1.534748 1 Fe dzz 51 -1.097200 1 Fe dyy 53 1.097200 1 Fe dzz 115 -0.686602 1 Fe gyyyy 119 0.686602 1 Fe gzzzz 108 -0.674427 1 Fe gxxyy 110 0.674427 1 Fe gxxzz Vector 57 Occ=0.000000D+00 E= 6.137187D-01 MO Center= -4.7D-01, 1.3D-13, -3.7D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.552265 1 Fe dxy 49 -2.985974 1 Fe dxy 16 -2.744689 1 Fe py 31 2.653294 1 Fe dxy 19 1.880428 1 Fe py 81 -1.381739 1 Fe fxxy 106 -1.284016 1 Fe gxxxy 111 -1.166404 1 Fe gxyyy 113 -1.166404 1 Fe gxyzz 135 1.059943 2 O py Vector 58 Occ=0.000000D+00 E= 6.137187D-01 MO Center= -4.7D-01, -1.4D-14, -1.7D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.552265 1 Fe dxz 50 -2.985974 1 Fe dxz 17 -2.744689 1 Fe pz 32 2.653294 1 Fe dxz 20 1.880428 1 Fe pz 82 -1.381739 1 Fe fxxz 107 -1.284016 1 Fe gxxxz 112 -1.166404 1 Fe gxyyz 114 -1.166404 1 Fe gxzzz 136 1.059943 2 O pz Vector 59 Occ=0.000000D+00 E= 7.128418D-01 MO Center= 4.8D-01, -2.7D-15, -7.0D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.296527 1 Fe fxxz 38 3.213769 1 Fe dxz 32 2.631756 1 Fe dxz 132 -2.220530 2 O pz 20 1.911123 1 Fe pz 17 -1.167344 1 Fe pz 112 -1.059936 1 Fe gxyyz 114 -1.059936 1 Fe gxzzz 136 0.944043 2 O pz 107 -0.836165 1 Fe gxxxz Vector 60 Occ=0.000000D+00 E= 7.128418D-01 MO Center= 4.8D-01, -4.9D-15, -1.7D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.296527 1 Fe fxxy 37 3.213769 1 Fe dxy 31 2.631756 1 Fe dxy 131 -2.220530 2 O py 19 1.911123 1 Fe py 16 -1.167344 1 Fe py 111 -1.059936 1 Fe gxyyy 113 -1.059936 1 Fe gxyzz 135 0.944043 2 O py 106 -0.836165 1 Fe gxxxy Vector 61 Occ=0.000000D+00 E= 7.341829D-01 MO Center= 8.2D-01, -2.3D-13, -2.7D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.850122 1 Fe px 18 -20.897772 1 Fe px 36 -5.841941 1 Fe dxx 5 5.652277 1 Fe s 30 -4.927255 1 Fe dxx 7 4.773029 1 Fe s 133 -4.708018 2 O s 4 3.516626 1 Fe s 130 -3.318910 2 O px 6 -3.232841 1 Fe s Vector 62 Occ=0.000000D+00 E= 7.873365D-01 MO Center= 1.0D+00, -1.0D-15, -3.5D-12, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -2.642843 1 Fe pz 17 2.622726 1 Fe pz 132 1.790067 2 O pz 136 -1.765343 2 O pz 82 0.811688 1 Fe fxxz 128 -0.787338 2 O pz 26 0.752940 1 Fe pz 56 0.678836 1 Fe dxz 32 -0.261006 1 Fe dxz 124 -0.255415 2 O pz Vector 63 Occ=0.000000D+00 E= 7.873365D-01 MO Center= 1.0D+00, -7.3D-12, 1.3D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -2.642843 1 Fe py 16 2.622726 1 Fe py 131 1.790067 2 O py 135 -1.765343 2 O py 81 0.811688 1 Fe fxxy 127 -0.787338 2 O py 25 0.752940 1 Fe py 55 0.678836 1 Fe dxy 31 -0.261006 1 Fe dxy 123 -0.255415 2 O py Vector 64 Occ=0.000000D+00 E= 7.980827D-01 MO Center= 8.6D-01, 7.6D-12, 3.7D-12, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 10.803612 2 O s 18 -8.785180 1 Fe px 15 8.688090 1 Fe px 133 -7.792597 2 O s 125 -3.260100 2 O s 7 2.274690 1 Fe s 130 -1.719264 2 O px 24 1.586820 1 Fe px 143 -1.554351 2 O dxx 146 -1.432992 2 O dyy Vector 65 Occ=0.000000D+00 E= 8.419262D-01 MO Center= -4.2D-03, 5.6D-13, 4.4D-13, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 17.368768 1 Fe s 5 14.879433 1 Fe s 133 -10.973850 2 O s 39 -9.196279 1 Fe dyy 41 -9.196279 1 Fe dzz 6 -8.935905 1 Fe s 4 8.323609 1 Fe s 33 -7.235696 1 Fe dyy 35 -7.235696 1 Fe dzz 129 -6.287266 2 O s Vector 66 Occ=0.000000D+00 E= 1.035360D+00 MO Center= 3.2D-01, -2.7D-13, 5.1D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 66.162051 1 Fe px 18 -50.269395 1 Fe px 133 -35.803252 2 O s 48 13.333370 1 Fe dxx 5 10.164695 1 Fe s 134 9.941590 2 O px 3 7.583668 1 Fe s 4 6.745435 1 Fe s 7 -6.612921 1 Fe s 51 6.580373 1 Fe dyy Vector 67 Occ=0.000000D+00 E= 1.167026D+00 MO Center= -1.5D-01, -4.0D-15, -5.9D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 31.539573 1 Fe pz 17 -22.153312 1 Fe pz 82 -5.690332 1 Fe fxxz 87 -5.247852 1 Fe fyyz 89 -5.247848 1 Fe fzzz 14 2.365434 1 Fe pz 23 -1.447320 1 Fe pz 26 -1.132509 1 Fe pz 77 -1.136065 1 Fe fyyz 79 -1.136062 1 Fe fzzz Vector 68 Occ=0.000000D+00 E= 1.167026D+00 MO Center= -1.5D-01, -3.6D-13, 4.6D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 31.539573 1 Fe py 16 -22.153312 1 Fe py 81 -5.690332 1 Fe fxxy 86 -5.247848 1 Fe fyyy 88 -5.247852 1 Fe fyzz 13 2.365434 1 Fe py 22 -1.447320 1 Fe py 25 -1.132509 1 Fe py 76 -1.136062 1 Fe fyyy 78 -1.136065 1 Fe fyzz Vector 69 Occ=0.000000D+00 E= 1.322338D+00 MO Center= 9.4D-01, 1.7D-15, -1.1D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 2.187129 1 Fe fxyz 147 -1.862469 2 O dyz 40 0.779907 1 Fe dyz 109 -0.730905 1 Fe gxxyz 34 0.653112 1 Fe dyz 46 0.186009 1 Fe dyz 74 -0.158908 1 Fe fxyz 116 -0.139871 1 Fe gyyyz 118 -0.139871 1 Fe gyzzz 101 -0.063262 1 Fe gyyyz Vector 70 Occ=0.000000D+00 E= 1.322338D+00 MO Center= 9.4D-01, 1.7D-15, -1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.093566 1 Fe fxyy 85 -1.093566 1 Fe fxzz 146 -0.931235 2 O dyy 148 0.931235 2 O dzz 39 0.389953 1 Fe dyy 41 -0.389953 1 Fe dzz 108 -0.365454 1 Fe gxxyy 110 0.365454 1 Fe gxxzz 33 0.326557 1 Fe dyy 35 -0.326557 1 Fe dzz Vector 71 Occ=0.000000D+00 E= 1.337549D+00 MO Center= 2.6D-03, 6.0D-14, -4.8D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.411599 1 Fe px 133 -17.476744 2 O s 129 15.395921 2 O s 80 -10.615534 1 Fe fxxx 18 -10.390165 1 Fe px 36 -8.531630 1 Fe dxx 30 -7.903857 1 Fe dxx 83 -6.189918 1 Fe fxyy 85 -6.189918 1 Fe fxzz 130 -6.110873 2 O px Vector 72 Occ=0.000000D+00 E= 1.582608D+00 MO Center= 5.9D-01, 1.3D-13, -4.4D-14, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 27.039467 1 Fe px 133 -25.834463 2 O s 5 12.702463 1 Fe s 18 -8.616768 1 Fe px 4 7.920361 1 Fe s 6 -7.749561 1 Fe s 48 7.309577 1 Fe dxx 134 7.277362 2 O px 129 -6.775726 2 O s 3 6.389180 1 Fe s Vector 73 Occ=0.000000D+00 E= 1.735689D+00 MO Center= 7.1D-01, -6.9D-15, 1.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 9.241858 1 Fe pz 17 -7.647963 1 Fe pz 32 4.222793 1 Fe dxz 38 4.107407 1 Fe dxz 82 2.684270 1 Fe fxxz 145 2.251119 2 O dxz 132 -2.220038 2 O pz 112 -1.632155 1 Fe gxyyz 114 -1.632156 1 Fe gxzzz 107 -1.431071 1 Fe gxxxz Vector 74 Occ=0.000000D+00 E= 1.735689D+00 MO Center= 7.1D-01, -2.9D-14, -3.6D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 9.241858 1 Fe py 16 -7.647963 1 Fe py 31 4.222793 1 Fe dxy 37 4.107407 1 Fe dxy 81 2.684270 1 Fe fxxy 144 2.251119 2 O dxy 131 -2.220038 2 O py 111 -1.632156 1 Fe gxyyy 113 -1.632155 1 Fe gxyzz 106 -1.431071 1 Fe gxxxy Vector 75 Occ=0.000000D+00 E= 2.020394D+00 MO Center= -2.6D-01, 1.4D-13, 3.2D-13, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 16.209398 1 Fe px 133 -14.263962 2 O s 7 -12.787302 1 Fe s 36 12.402698 1 Fe dxx 30 11.778823 1 Fe dxx 39 10.186030 1 Fe dyy 41 10.186030 1 Fe dzz 33 9.742586 1 Fe dyy 35 9.742586 1 Fe dzz 48 9.449897 1 Fe dxx Vector 76 Occ=0.000000D+00 E= 2.082105D+00 MO Center= -1.6D-01, -2.4D-14, 1.7D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.152583 1 Fe dyz 40 3.883633 1 Fe dyz 109 -3.765233 1 Fe gxxyz 116 -3.634809 1 Fe gyyyz 118 -3.634809 1 Fe gyzzz 52 -1.192830 1 Fe dyz 46 0.878183 1 Fe dyz 101 -0.663053 1 Fe gyyyz 103 -0.663053 1 Fe gyzzz 94 -0.648134 1 Fe gxxyz Vector 77 Occ=0.000000D+00 E= 2.082106D+00 MO Center= -1.6D-01, -2.0D-14, 1.6D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.576304 1 Fe dyy 35 -2.576304 1 Fe dzz 39 1.941819 1 Fe dyy 41 -1.941819 1 Fe dzz 108 -1.882619 1 Fe gxxyy 110 1.882619 1 Fe gxxzz 115 -1.817412 1 Fe gyyyy 119 1.817412 1 Fe gzzzz 51 -0.596418 1 Fe dyy 53 0.596418 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.131193D+00 MO Center= -3.1D-01, 4.1D-15, 2.5D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.704332 1 Fe dxy 106 -3.605621 1 Fe gxxxy 37 3.523829 1 Fe dxy 111 -3.449254 1 Fe gxyyy 113 -3.449260 1 Fe gxyzz 49 -1.540682 1 Fe dxy 43 0.807195 1 Fe dxy 71 0.677931 1 Fe fxxy 81 -0.644795 1 Fe fxxy 96 -0.620832 1 Fe gxyyy Vector 79 Occ=0.000000D+00 E= 2.131193D+00 MO Center= -3.1D-01, -3.2D-14, 2.9D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.704332 1 Fe dxz 107 -3.605621 1 Fe gxxxz 38 3.523829 1 Fe dxz 112 -3.449260 1 Fe gxyyz 114 -3.449254 1 Fe gxzzz 50 -1.540682 1 Fe dxz 44 0.807195 1 Fe dxz 72 0.677931 1 Fe fxxz 82 -0.644795 1 Fe fxxz 97 -0.620834 1 Fe gxyyz Vector 80 Occ=0.000000D+00 E= 2.172799D+00 MO Center= -1.5D-01, 1.5D-14, -2.4D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.502043 1 Fe fxyz 84 -2.368448 1 Fe fxyz 64 0.251228 1 Fe fxyz 109 0.129513 1 Fe gxxyz 147 -0.048493 2 O dyz Vector 81 Occ=0.000000D+00 E= 2.172799D+00 MO Center= -1.5D-01, 3.3D-14, -2.2D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.251021 1 Fe fxyy 75 -2.251021 1 Fe fxzz 83 -1.184224 1 Fe fxyy 85 1.184224 1 Fe fxzz 63 0.125615 1 Fe fxyy 65 -0.125615 1 Fe fxzz 108 0.064748 1 Fe gxxyy 110 -0.064748 1 Fe gxxzz Vector 82 Occ=0.000000D+00 E= 2.179824D+00 MO Center= -1.7D-01, 5.6D-14, -1.2D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.742880 1 Fe fyzz 88 -1.474998 1 Fe fyzz 76 -0.914269 1 Fe fyyy 86 0.491694 1 Fe fyyy 77 0.276929 1 Fe fyyz 68 0.157116 1 Fe fyzz 87 -0.148920 1 Fe fyyz 79 -0.092307 1 Fe fzzz 66 -0.052370 1 Fe fyyy 113 -0.052489 1 Fe gxyzz Vector 83 Occ=0.000000D+00 E= 2.179824D+00 MO Center= -1.7D-01, 6.2D-14, -1.1D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.742880 1 Fe fyyz 87 -1.474998 1 Fe fyyz 79 -0.914269 1 Fe fzzz 89 0.491694 1 Fe fzzz 78 -0.276929 1 Fe fyzz 67 0.157116 1 Fe fyyz 88 0.148920 1 Fe fyzz 76 0.092307 1 Fe fyyy 69 -0.052370 1 Fe fzzz 112 -0.052489 1 Fe gxyyz Vector 84 Occ=0.000000D+00 E= 2.242754D+00 MO Center= 1.1D+00, 1.5D-14, -2.6D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -22.836644 2 O s 18 21.457337 1 Fe px 129 -16.768447 2 O s 5 12.130773 1 Fe s 12 7.675741 1 Fe px 130 7.643358 2 O px 3 7.529231 1 Fe s 6 -7.347733 1 Fe s 48 6.851781 1 Fe dxx 4 6.662638 1 Fe s Vector 85 Occ=0.000000D+00 E= 2.286819D+00 MO Center= -3.3D-01, -8.7D-14, 4.4D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 25.089792 1 Fe px 133 -18.644599 2 O s 18 -14.128802 1 Fe px 48 6.885995 1 Fe dxx 134 4.834946 2 O px 5 4.014482 1 Fe s 3 3.421979 1 Fe s 83 -3.403986 1 Fe fxyy 85 -3.403986 1 Fe fxzz 12 3.086600 1 Fe px Vector 86 Occ=0.000000D+00 E= 2.467801D+00 MO Center= 2.2D-01, 1.9D-15, 7.0D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.931605 1 Fe fxxy 16 -2.491313 1 Fe py 19 2.416818 1 Fe py 144 1.544308 2 O dxy 111 0.882179 1 Fe gxyyy 113 0.882174 1 Fe gxyzz 81 -0.639739 1 Fe fxxy 131 -0.570667 2 O py 37 0.548792 1 Fe dxy 76 -0.547653 1 Fe fyyy Vector 87 Occ=0.000000D+00 E= 2.467801D+00 MO Center= 2.2D-01, 3.1D-15, -1.4D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.931605 1 Fe fxxz 17 -2.491313 1 Fe pz 20 2.416818 1 Fe pz 145 1.544308 2 O dxz 112 0.882174 1 Fe gxyyz 114 0.882179 1 Fe gxzzz 82 -0.639739 1 Fe fxxz 132 -0.570667 2 O pz 38 0.548792 1 Fe dxz 77 -0.547652 1 Fe fyyz Vector 88 Occ=0.000000D+00 E= 2.647675D+00 MO Center= 1.2D+00, -4.7D-14, -4.7D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -8.517064 1 Fe px 15 7.924295 1 Fe px 129 -7.138087 2 O s 133 3.158873 2 O s 143 3.125423 2 O dxx 146 2.737868 2 O dyy 148 2.737868 2 O dzz 7 -2.502874 1 Fe s 125 2.132336 2 O s 30 -1.829599 1 Fe dxx Vector 89 Occ=0.000000D+00 E= 2.834862D+00 MO Center= -1.6D-01, 1.1D-15, -3.6D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.471488 1 Fe gxyyz 114 -2.157163 1 Fe gxzzz 113 1.247744 1 Fe gxyzz 97 -0.625883 1 Fe gxyyz 111 -0.415915 1 Fe gxyyy 99 0.208626 1 Fe gxzzz 98 -0.120674 1 Fe gxyzz 96 0.040224 1 Fe gxyyy Vector 90 Occ=0.000000D+00 E= 2.834862D+00 MO Center= -1.6D-01, 1.7D-15, -3.6D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.471488 1 Fe gxyzz 111 -2.157163 1 Fe gxyyy 112 -1.247744 1 Fe gxyyz 98 -0.625883 1 Fe gxyzz 114 0.415915 1 Fe gxzzz 96 0.208626 1 Fe gxyyy 97 0.120674 1 Fe gxyyz 99 -0.040224 1 Fe gxzzz Vector 91 Occ=0.000000D+00 E= 2.842591D+00 MO Center= -1.6D-01, 1.0D-14, -3.0D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.656145 1 Fe gyyzz 115 -0.777220 1 Fe gyyyy 119 -0.777220 1 Fe gzzzz 102 -0.445928 1 Fe gyyzz 100 0.073859 1 Fe gyyyy 104 0.073859 1 Fe gzzzz 4 -0.049277 1 Fe s Vector 92 Occ=0.000000D+00 E= 2.842594D+00 MO Center= -1.6D-01, 9.2D-15, -2.9D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.105293 1 Fe gyyyz 118 -3.105293 1 Fe gyzzz 101 -0.296822 1 Fe gyyyz 103 0.296822 1 Fe gyzzz Vector 93 Occ=0.000000D+00 E= 2.906292D+00 MO Center= 4.4D-01, 6.1D-14, -2.2D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.547647 1 Fe px 18 -5.087794 1 Fe px 129 -4.533911 2 O s 30 2.769049 1 Fe dxx 5 2.555122 1 Fe s 6 -2.510935 1 Fe s 80 2.489439 1 Fe fxxx 105 -2.473769 1 Fe gxxxx 108 -2.450676 1 Fe gxxyy 110 -2.450676 1 Fe gxxzz Vector 94 Occ=0.000000D+00 E= 2.992353D+00 MO Center= -1.8D-01, -3.4D-14, -6.5D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 72.105968 1 Fe pz 17 -60.055666 1 Fe pz 82 -6.309836 1 Fe fxxz 87 -6.064147 1 Fe fyyz 89 -6.064138 1 Fe fzzz 14 3.954447 1 Fe pz 19 3.723444 1 Fe py 23 -3.536559 1 Fe pz 77 -3.407277 1 Fe fyyz 79 -3.407290 1 Fe fzzz Vector 95 Occ=0.000000D+00 E= 2.992353D+00 MO Center= -1.8D-01, -3.2D-13, 1.4D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 72.105968 1 Fe py 16 -60.055666 1 Fe py 81 -6.309836 1 Fe fxxy 86 -6.064138 1 Fe fyyy 88 -6.064147 1 Fe fyzz 13 3.954447 1 Fe py 20 -3.723444 1 Fe pz 22 -3.536559 1 Fe py 76 -3.407290 1 Fe fyyy 78 -3.407277 1 Fe fyzz Vector 96 Occ=0.000000D+00 E= 3.031863D+00 MO Center= -1.0D-01, -3.2D-16, -1.8D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.620871 1 Fe gxxyy 110 -3.620871 1 Fe gxxzz 115 -0.685386 1 Fe gyyyy 119 0.685386 1 Fe gzzzz 146 -0.390287 2 O dyy 148 0.390287 2 O dzz 83 0.381269 1 Fe fxyy 85 -0.381269 1 Fe fxzz 93 -0.343829 1 Fe gxxyy 95 0.343829 1 Fe gxxzz Vector 97 Occ=0.000000D+00 E= 3.031864D+00 MO Center= -1.0D-01, -7.1D-16, -1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.241751 1 Fe gxxyz 116 -1.370770 1 Fe gyyyz 118 -1.370770 1 Fe gyzzz 147 -0.780574 2 O dyz 84 0.762534 1 Fe fxyz 94 -0.687666 1 Fe gxxyz 40 0.326886 1 Fe dyz 34 0.319367 1 Fe dyz 74 -0.109500 1 Fe fxyz 46 0.087855 1 Fe dyz Vector 98 Occ=0.000000D+00 E= 3.147052D+00 MO Center= -2.3D-01, 2.1D-15, 2.4D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 55.626662 1 Fe px 15 -36.677748 1 Fe px 133 -15.555713 2 O s 80 -9.750840 1 Fe fxxx 83 -8.489445 1 Fe fxyy 85 -8.489445 1 Fe fxzz 129 7.863454 2 O s 12 5.321626 1 Fe px 48 4.583848 1 Fe dxx 134 4.511247 2 O px Vector 99 Occ=0.000000D+00 E= 3.423590D+00 MO Center= 1.7D-01, 2.1D-16, -6.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.221181 1 Fe pz 17 -8.857548 1 Fe pz 112 -3.468027 1 Fe gxyyz 114 -3.468044 1 Fe gxzzz 107 3.328593 1 Fe gxxxz 38 2.690512 1 Fe dxz 32 2.524726 1 Fe dxz 145 1.947486 2 O dxz 132 -1.741950 2 O pz 82 1.666341 1 Fe fxxz Vector 100 Occ=0.000000D+00 E= 3.423590D+00 MO Center= 1.7D-01, 2.2D-14, -3.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.221181 1 Fe py 16 -8.857548 1 Fe py 111 -3.468044 1 Fe gxyyy 113 -3.468027 1 Fe gxyzz 106 3.328593 1 Fe gxxxy 37 2.690512 1 Fe dxy 31 2.524726 1 Fe dxy 144 1.947486 2 O dxy 131 -1.741950 2 O py 81 1.666341 1 Fe fxxy Vector 101 Occ=0.000000D+00 E= 3.933820D+00 MO Center= 3.3D-02, -6.9D-16, -5.0D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 33.208372 1 Fe px 15 -18.891184 1 Fe px 133 -12.620447 2 O s 129 -9.268281 2 O s 30 6.517326 1 Fe dxx 36 6.311730 1 Fe dxx 12 4.875835 1 Fe px 108 -4.786710 1 Fe gxxyy 110 -4.786710 1 Fe gxxzz 48 4.646848 1 Fe dxx Vector 102 Occ=0.000000D+00 E= 4.773883D+00 MO Center= -2.2D-01, 1.8D-14, 4.4D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.944881 1 Fe s 39 7.895628 1 Fe dyy 41 7.895628 1 Fe dzz 36 7.740183 1 Fe dxx 33 7.170200 1 Fe dyy 35 7.170200 1 Fe dzz 30 6.995455 1 Fe dxx 15 6.035945 1 Fe px 48 5.813523 1 Fe dxx 51 5.390513 1 Fe dyy Vector 103 Occ=0.000000D+00 E= 4.863569D+00 MO Center= 9.9D-01, 2.3D-15, 1.9D-14, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 6.171342 1 Fe pz 17 -5.389578 1 Fe pz 128 -1.794543 2 O pz 107 1.592763 1 Fe gxxxz 112 -1.424098 1 Fe gxyyz 114 -1.424106 1 Fe gxzzz 124 1.231903 2 O pz 38 1.056259 1 Fe dxz 145 1.061477 2 O dxz 32 1.026761 1 Fe dxz Vector 104 Occ=0.000000D+00 E= 4.863569D+00 MO Center= 9.9D-01, 3.3D-14, 1.1D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 6.171342 1 Fe py 16 -5.389578 1 Fe py 127 -1.794543 2 O py 106 1.592763 1 Fe gxxxy 111 -1.424106 1 Fe gxyyy 113 -1.424098 1 Fe gxyzz 123 1.231903 2 O py 37 1.056259 1 Fe dxy 144 1.061477 2 O dxy 31 1.026761 1 Fe dxy Vector 105 Occ=0.000000D+00 E= 6.188893D+00 MO Center= -7.8D-02, 3.2D-14, 6.9D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.713074 1 Fe gxxyy 110 -1.713074 1 Fe gxxzz 115 1.660554 1 Fe gyyyy 119 -1.660554 1 Fe gzzzz 33 -1.335314 1 Fe dyy 35 1.335314 1 Fe dzz 45 1.005544 1 Fe dyy 47 -1.005544 1 Fe dzz 39 -0.984796 1 Fe dyy 41 0.984796 1 Fe dzz Vector 106 Occ=0.000000D+00 E= 6.188895D+00 MO Center= -7.8D-02, 4.0D-14, 6.7D-14, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.426120 1 Fe gxxyz 116 3.321084 1 Fe gyyyz 118 3.321084 1 Fe gyzzz 34 -2.670585 1 Fe dyz 46 2.011055 1 Fe dyz 40 -1.969592 1 Fe dyz 52 0.540128 1 Fe dyz 141 0.484756 2 O dyz 147 -0.274728 2 O dyz 101 -0.236888 1 Fe gyyyz Vector 107 Occ=0.000000D+00 E= 6.209508D+00 MO Center= 4.2D-02, 3.2D-15, -4.0D-14, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.365760 1 Fe gxxxy 111 2.994037 1 Fe gxyyy 113 2.994038 1 Fe gxyzz 16 -2.157707 1 Fe py 31 -2.008029 1 Fe dxy 43 1.972027 1 Fe dxy 37 -1.426261 1 Fe dxy 19 1.407276 1 Fe py 71 0.952440 1 Fe fxxy 144 0.874100 2 O dxy Vector 108 Occ=0.000000D+00 E= 6.209508D+00 MO Center= 4.2D-02, -3.2D-14, 8.4D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.365760 1 Fe gxxxz 112 2.994038 1 Fe gxyyz 114 2.994037 1 Fe gxzzz 17 -2.157707 1 Fe pz 32 -2.008029 1 Fe dxz 44 1.972027 1 Fe dxz 38 -1.426261 1 Fe dxz 20 1.407276 1 Fe pz 72 0.952440 1 Fe fxxz 145 0.874100 2 O dxz Vector 109 Occ=0.000000D+00 E= 6.287280D+00 MO Center= 1.1D+00, -8.2D-15, -1.7D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 27.559842 1 Fe px 15 -20.872665 1 Fe px 133 -7.426012 2 O s 129 -6.805368 2 O s 30 4.183964 1 Fe dxx 130 3.939218 2 O px 36 3.541953 1 Fe dxx 70 3.465560 1 Fe fxxx 126 3.349878 2 O px 5 2.895405 1 Fe s Vector 110 Occ=0.000000D+00 E= 6.334323D+00 MO Center= 1.1D+00, 9.9D-15, 9.0D-15, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.915424 2 O dyz 147 -1.089970 2 O dyz 116 -1.007131 1 Fe gyyyz 118 -1.007131 1 Fe gyzzz 34 0.897199 1 Fe dyz 40 0.765620 1 Fe dyz 84 0.611403 1 Fe fxyz 109 -0.489594 1 Fe gxxyz 46 -0.424851 1 Fe dyz 52 -0.107913 1 Fe dyz Vector 111 Occ=0.000000D+00 E= 6.334323D+00 MO Center= 1.1D+00, 1.1D-14, 9.0D-15, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.957713 2 O dyy 142 -0.957713 2 O dzz 146 -0.544985 2 O dyy 148 0.544985 2 O dzz 115 -0.503556 1 Fe gyyyy 119 0.503556 1 Fe gzzzz 33 0.448596 1 Fe dyy 35 -0.448596 1 Fe dzz 39 0.382802 1 Fe dyy 41 -0.382802 1 Fe dzz Vector 112 Occ=0.000000D+00 E= 6.499645D+00 MO Center= -2.8D-02, 4.1D-15, 1.9D-14, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 3.995923 2 O s 30 -3.565196 1 Fe dxx 36 -3.308608 1 Fe dxx 105 2.555511 1 Fe gxxxx 117 -2.207524 1 Fe gyyzz 130 -1.684664 2 O px 80 -1.579044 1 Fe fxxx 133 -1.492608 2 O s 33 1.288209 1 Fe dyy 35 1.288209 1 Fe dzz Vector 113 Occ=0.000000D+00 E= 6.659360D+00 MO Center= 5.3D-01, 4.8D-16, -2.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 5.495871 1 Fe pz 14 5.115765 1 Fe pz 72 -4.481002 1 Fe fxxz 77 -4.318190 1 Fe fyyz 79 -4.318191 1 Fe fzzz 23 3.645291 1 Fe pz 82 -3.421487 1 Fe fxxz 87 -2.654899 1 Fe fyyz 89 -2.654897 1 Fe fzzz 32 -2.168695 1 Fe dxz Vector 114 Occ=0.000000D+00 E= 6.659360D+00 MO Center= 5.3D-01, 3.5D-15, -7.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 5.495871 1 Fe py 13 5.115765 1 Fe py 71 -4.481002 1 Fe fxxy 76 -4.318191 1 Fe fyyy 78 -4.318190 1 Fe fyzz 22 3.645291 1 Fe py 81 -3.421487 1 Fe fxxy 86 -2.654897 1 Fe fyyy 88 -2.654899 1 Fe fyzz 31 -2.168695 1 Fe dxy Vector 115 Occ=0.000000D+00 E= 6.871491D+00 MO Center= 2.4D-01, -7.1D-15, 1.3D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.496478 1 Fe pz 14 8.231734 1 Fe pz 77 -6.848354 1 Fe fyyz 79 -6.848355 1 Fe fzzz 72 -6.677515 1 Fe fxxz 23 5.749921 1 Fe pz 87 -4.219562 1 Fe fyyz 89 -4.219561 1 Fe fzzz 82 -3.709789 1 Fe fxxz 139 -1.113016 2 O dxz Vector 116 Occ=0.000000D+00 E= 6.871491D+00 MO Center= 2.4D-01, 7.7D-15, -2.0D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.496478 1 Fe py 13 8.231734 1 Fe py 76 -6.848355 1 Fe fyyy 78 -6.848354 1 Fe fyzz 71 -6.677515 1 Fe fxxy 22 5.749921 1 Fe py 86 -4.219561 1 Fe fyyy 88 -4.219562 1 Fe fyzz 81 -3.709789 1 Fe fxxy 138 -1.113016 2 O dxy Vector 117 Occ=0.000000D+00 E= 6.908990D+00 MO Center= 1.5D-01, -1.6D-14, -6.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.879828 1 Fe px 133 -10.305175 2 O s 12 8.866645 1 Fe px 73 -6.569324 1 Fe fxyy 75 -6.569324 1 Fe fxzz 83 -6.115303 1 Fe fxyy 85 -6.115303 1 Fe fxzz 70 -5.734896 1 Fe fxxx 80 -5.252283 1 Fe fxxx 21 4.228302 1 Fe px Vector 118 Occ=0.000000D+00 E= 7.296058D+00 MO Center= 2.7D-01, -1.4D-15, -1.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 7.864128 1 Fe px 15 6.787648 1 Fe px 70 -6.289476 1 Fe fxxx 73 -5.797986 1 Fe fxyy 75 -5.797986 1 Fe fxzz 133 -5.396948 2 O s 18 5.341028 1 Fe px 21 4.644240 1 Fe px 80 -4.520960 1 Fe fxxx 83 -3.841760 1 Fe fxyy Vector 119 Occ=0.000000D+00 E= 8.281292D+00 MO Center= -1.6D-01, 7.0D-15, 2.2D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.548068 1 Fe fyzz 78 -1.327049 1 Fe fyzz 66 -0.849344 1 Fe fyyy 88 0.523703 1 Fe fyzz 76 0.442349 1 Fe fyyy 67 0.277143 1 Fe fyyz 86 -0.174563 1 Fe fyyy 77 -0.144338 1 Fe fyyz 69 -0.092380 1 Fe fzzz 87 0.056961 1 Fe fyyz Vector 120 Occ=0.000000D+00 E= 8.281292D+00 MO Center= -1.6D-01, 7.3D-15, 2.2D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.548068 1 Fe fyyz 77 -1.327049 1 Fe fyyz 69 -0.849344 1 Fe fzzz 87 0.523703 1 Fe fyyz 79 0.442349 1 Fe fzzz 68 -0.277143 1 Fe fyzz 89 -0.174563 1 Fe fzzz 78 0.144338 1 Fe fyzz 66 0.092380 1 Fe fyyy 88 -0.056961 1 Fe fyzz Vector 121 Occ=0.000000D+00 E= 8.295008D+00 MO Center= -1.6D-01, 7.7D-15, 2.1D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.092342 1 Fe fxyy 65 -2.092342 1 Fe fxzz 73 -1.086438 1 Fe fxyy 75 1.086438 1 Fe fxzz 83 0.431976 1 Fe fxyy 85 -0.431976 1 Fe fxzz 93 0.041703 1 Fe gxxyy 95 -0.041703 1 Fe gxxzz 140 0.025303 2 O dyy 142 -0.025303 2 O dzz Vector 122 Occ=0.000000D+00 E= 8.295016D+00 MO Center= -1.6D-01, 7.8D-15, 2.1D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.184685 1 Fe fxyz 74 -2.172873 1 Fe fxyz 84 0.863956 1 Fe fxyz 94 0.083258 1 Fe gxxyz 141 0.050608 2 O dyz 109 -0.037305 1 Fe gxxyz Vector 123 Occ=0.000000D+00 E= 8.484740D+00 MO Center= -1.5D-01, 7.6D-15, 1.1D-14, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.613163 1 Fe fxxy 19 -1.944118 1 Fe py 16 1.812065 1 Fe py 71 -1.597857 1 Fe fxxy 81 0.679652 1 Fe fxxy 66 -0.657473 1 Fe fyyy 68 -0.657433 1 Fe fyzz 96 0.479138 1 Fe gxyyy 98 0.479095 1 Fe gxyzz 91 -0.440729 1 Fe gxxxy Vector 124 Occ=0.000000D+00 E= 8.484740D+00 MO Center= -1.5D-01, 5.5D-15, 1.8D-14, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.613163 1 Fe fxxz 20 -1.944118 1 Fe pz 17 1.812065 1 Fe pz 72 -1.597857 1 Fe fxxz 82 0.679652 1 Fe fxxz 67 -0.657433 1 Fe fyyz 69 -0.657473 1 Fe fzzz 97 0.479095 1 Fe gxyyz 99 0.479138 1 Fe gxzzz 92 -0.440729 1 Fe gxxxz Vector 125 Occ=0.000000D+00 E= 9.035290D+00 MO Center= -1.6D-01, -8.4D-15, -2.7D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.222558 1 Fe gyyzz 117 -2.399958 1 Fe gyyzz 100 -0.869849 1 Fe gyyyy 104 -0.869849 1 Fe gzzzz 115 0.401117 1 Fe gyyyy 119 0.401117 1 Fe gzzzz 4 0.040161 1 Fe s Vector 126 Occ=0.000000D+00 E= 9.035293D+00 MO Center= -1.6D-01, -8.3D-15, -2.7D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.481128 1 Fe gyyyz 103 -3.481128 1 Fe gyzzz 116 -1.601097 1 Fe gyyyz 118 1.601097 1 Fe gyzzz Vector 127 Occ=0.000000D+00 E= 9.044664D+00 MO Center= -1.6D-01, -5.3D-15, -2.0D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.383859 1 Fe gxyzz 113 -3.389499 1 Fe gxyzz 96 -2.461033 1 Fe gxyyy 111 1.129659 1 Fe gxyyy 97 0.041941 1 Fe gxyyz Vector 128 Occ=0.000000D+00 E= 9.044664D+00 MO Center= -1.6D-01, -5.2D-15, -2.0D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.383859 1 Fe gxyyz 112 -3.389499 1 Fe gxyyz 99 -2.461033 1 Fe gxzzz 114 1.129659 1 Fe gxzzz 98 -0.041941 1 Fe gxyzz Vector 129 Occ=0.000000D+00 E= 9.133654D+00 MO Center= -1.6D-01, -7.6D-15, -1.5D-14, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.987156 1 Fe gxxyy 95 -3.987156 1 Fe gxxzz 108 -1.971515 1 Fe gxxyy 110 1.971515 1 Fe gxxzz 100 -0.663292 1 Fe gyyyy 104 0.663292 1 Fe gzzzz 115 0.344491 1 Fe gyyyy 119 -0.344491 1 Fe gzzzz 146 0.123772 2 O dyy 148 -0.123772 2 O dzz Vector 130 Occ=0.000000D+00 E= 9.133712D+00 MO Center= -1.6D-01, -7.2D-15, -1.5D-14, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.974294 1 Fe gxxyz 109 -3.943038 1 Fe gxxyz 101 -1.326603 1 Fe gyyyz 103 -1.326603 1 Fe gyzzz 116 0.688960 1 Fe gyyyz 118 0.688960 1 Fe gyzzz 147 0.247540 2 O dyz 84 -0.227355 1 Fe fxyz 40 -0.088013 1 Fe dyz 34 -0.071547 1 Fe dyz Vector 131 Occ=0.000000D+00 E= 9.389024D+00 MO Center= -1.4D-01, 8.6D-15, -3.3D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.980303 1 Fe gxxxy 96 -2.744140 1 Fe gxyyy 98 -2.743490 1 Fe gxyzz 19 -2.717774 1 Fe py 106 -2.460753 1 Fe gxxxy 16 2.356051 1 Fe py 111 1.972478 1 Fe gxyyy 113 1.972183 1 Fe gxyzz 31 -0.831496 1 Fe dxy 37 -0.834629 1 Fe dxy Vector 132 Occ=0.000000D+00 E= 9.389024D+00 MO Center= -1.4D-01, -3.8D-16, 5.9D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.980303 1 Fe gxxxz 97 -2.743490 1 Fe gxyyz 99 -2.744140 1 Fe gxzzz 20 -2.717774 1 Fe pz 107 -2.460753 1 Fe gxxxz 17 2.356051 1 Fe pz 112 1.972183 1 Fe gxyyz 114 1.972478 1 Fe gxzzz 32 -0.831496 1 Fe dxz 38 -0.834629 1 Fe dxz Vector 133 Occ=0.000000D+00 E= 9.489263D+00 MO Center= -1.5D-01, -3.1D-15, -1.2D-14, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.394975 1 Fe gxxyy 95 3.394975 1 Fe gxxzz 108 -2.863362 1 Fe gxxyy 110 -2.863362 1 Fe gxxzz 129 -2.601238 2 O s 18 2.508033 1 Fe px 133 -2.358014 2 O s 30 1.992631 1 Fe dxx 36 1.990801 1 Fe dxx 12 1.499140 1 Fe px Vector 134 Occ=0.000000D+00 E= 9.732808D+00 MO Center= 2.0D-01, -9.4D-15, -1.3D-14, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -23.138891 1 Fe px 15 22.023159 1 Fe px 70 -3.750681 1 Fe fxxx 21 2.750153 1 Fe px 105 -2.748961 1 Fe gxxxx 126 -2.534592 2 O px 125 2.006955 2 O s 6 1.683946 1 Fe s 63 -1.685903 1 Fe fxyy 65 -1.685903 1 Fe fxzz Vector 135 Occ=0.000000D+00 E= 1.079874D+01 MO Center= -1.7D-01, 4.9D-15, 4.8D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.928978 1 Fe s 3 8.793228 1 Fe s 48 7.584662 1 Fe dxx 51 7.217809 1 Fe dyy 53 7.217809 1 Fe dzz 93 -6.275198 1 Fe gxxyy 95 -6.275198 1 Fe gxxzz 102 -6.289573 1 Fe gyyzz 108 -5.670930 1 Fe gxxyy 110 -5.670930 1 Fe gxxzz Vector 136 Occ=0.000000D+00 E= 1.738300D+01 MO Center= 1.2D+00, -1.7D-16, -1.9D-16, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 8.119641 2 O s 129 6.974958 2 O s 18 -3.763289 1 Fe px 140 -3.340767 2 O dyy 142 -3.340767 2 O dzz 137 -3.230388 2 O dxx 146 -2.600960 2 O dyy 148 -2.600960 2 O dzz 143 -2.277433 2 O dxx 30 -1.988532 1 Fe dxx Vector 137 Occ=0.000000D+00 E= 1.783556D+01 MO Center= -1.7D-01, -3.1D-15, 4.5D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.358999 1 Fe pz 14 9.304953 1 Fe pz 72 -4.435230 1 Fe fxxz 77 -4.439034 1 Fe fyyz 79 -4.439035 1 Fe fzzz 17 -4.184520 1 Fe pz 62 -3.271913 1 Fe fxxz 67 -3.270495 1 Fe fyyz 69 -3.270495 1 Fe fzzz 23 2.548635 1 Fe pz Vector 138 Occ=0.000000D+00 E= 1.783556D+01 MO Center= -1.7D-01, 4.3D-14, 5.9D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.358999 1 Fe py 13 9.304953 1 Fe py 71 -4.435230 1 Fe fxxy 76 -4.439035 1 Fe fyyy 78 -4.439034 1 Fe fyzz 16 -4.184520 1 Fe py 61 -3.271913 1 Fe fxxy 66 -3.270495 1 Fe fyyy 68 -3.270495 1 Fe fyzz 22 2.548635 1 Fe py Vector 139 Occ=0.000000D+00 E= 1.801596D+01 MO Center= -1.6D-01, 8.1D-16, -4.4D-15, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.287637 1 Fe px 18 6.569833 1 Fe px 70 -5.156341 1 Fe fxxx 73 -4.767617 1 Fe fxyy 75 -4.767617 1 Fe fxzz 133 -4.141417 2 O s 3 3.779194 1 Fe s 63 -3.361068 1 Fe fxyy 65 -3.361068 1 Fe fxzz 5 3.256216 1 Fe s Vector 140 Occ=0.000000D+00 E= 1.839257D+01 MO Center= -1.6D-01, 3.1D-15, -6.8D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.007482 1 Fe dyz 46 -14.867059 1 Fe dyz 94 -12.015674 1 Fe gxxyz 101 -12.008880 1 Fe gyyyz 103 -12.008880 1 Fe gyzzz 109 -9.584184 1 Fe gxxyz 116 -9.596161 1 Fe gyyyz 118 -9.596161 1 Fe gyzzz 40 -2.274882 1 Fe dyz 52 -0.666634 1 Fe dyz Vector 141 Occ=0.000000D+00 E= 1.839266D+01 MO Center= -1.6D-01, 2.4D-15, -2.9D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.003736 1 Fe dyy 35 -9.003736 1 Fe dzz 45 -7.433528 1 Fe dyy 47 7.433528 1 Fe dzz 93 -6.007831 1 Fe gxxyy 95 6.007831 1 Fe gxxzz 100 -6.004441 1 Fe gyyyy 104 6.004441 1 Fe gzzzz 108 -4.792092 1 Fe gxxyy 110 4.792092 1 Fe gxxzz Vector 142 Occ=0.000000D+00 E= 1.856496D+01 MO Center= -1.6D-01, -1.1D-14, -2.5D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.295021 1 Fe dxy 43 -14.941479 1 Fe dxy 96 -12.122405 1 Fe gxyyy 98 -12.122399 1 Fe gxyzz 91 -12.031970 1 Fe gxxxy 106 -9.968072 1 Fe gxxxy 111 -9.718282 1 Fe gxyyy 113 -9.718286 1 Fe gxyzz 37 -2.110411 1 Fe dxy 19 -1.516387 1 Fe py Vector 143 Occ=0.000000D+00 E= 1.856496D+01 MO Center= -1.6D-01, -1.9D-15, -7.7D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.295021 1 Fe dxz 44 -14.941479 1 Fe dxz 97 -12.122399 1 Fe gxyyz 99 -12.122405 1 Fe gxzzz 92 -12.031970 1 Fe gxxxz 107 -9.968072 1 Fe gxxxz 112 -9.718286 1 Fe gxyyz 114 -9.718282 1 Fe gxzzz 38 -2.110411 1 Fe dxz 20 -1.516387 1 Fe pz Vector 144 Occ=0.000000D+00 E= 1.874506D+01 MO Center= -2.1D-01, -2.9D-14, -3.2D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 35.661777 1 Fe s 33 -26.688643 1 Fe dyy 35 -26.688643 1 Fe dzz 5 26.278503 1 Fe s 30 -23.304996 1 Fe dxx 6 17.864550 1 Fe s 7 12.413645 1 Fe s 45 11.873445 1 Fe dyy 47 11.873445 1 Fe dzz 4 -10.105029 1 Fe s Vector 145 Occ=0.000000D+00 E= 1.951421D+01 MO Center= -1.1D-01, -4.1D-17, -1.8D-16, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 18.020964 1 Fe dxx 42 -10.570113 1 Fe dxx 90 -7.940888 1 Fe gxxxx 105 -7.448011 1 Fe gxxxx 3 -7.136603 1 Fe s 102 5.568007 1 Fe gyyzz 93 -5.128473 1 Fe gxxyy 95 -5.128473 1 Fe gxxzz 108 -5.148530 1 Fe gxxyy 110 -5.148530 1 Fe gxxzz Vector 146 Occ=0.000000D+00 E= 6.074201D+01 MO Center= -1.7D-01, 2.0D-15, 1.1D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 76.914354 1 Fe s 30 -44.703009 1 Fe dxx 33 -44.083787 1 Fe dyy 35 -44.083787 1 Fe dzz 5 35.586663 1 Fe s 2 29.142616 1 Fe s 4 -25.059236 1 Fe s 6 20.814664 1 Fe s 7 15.872817 1 Fe s 51 12.006648 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.778825D+01 MO Center= 1.2D+00, 6.8D-17, 6.4D-17, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 7.175437 2 O s 125 6.087988 2 O s 18 -4.883695 1 Fe px 121 -4.443122 2 O s 15 2.937765 1 Fe px 120 2.734356 2 O s 140 -2.477090 2 O dyy 142 -2.477090 2 O dzz 146 -2.399119 2 O dyy 148 -2.399119 2 O dzz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.551156D+02 MO Center= -1.6D-01, -2.4D-18, -1.9D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988411 1 Fe s 2 -0.161613 1 Fe s 3 0.042921 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.989789D+01 MO Center= -1.6D-01, 6.0D-16, 2.0D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.975758 1 Fe s 1 0.177960 1 Fe s 5 0.061883 1 Fe s 4 -0.058255 1 Fe s 3 0.034721 1 Fe s 6 0.034197 1 Fe s 7 0.030490 1 Fe s 30 -0.029041 1 Fe dxx 33 -0.027172 1 Fe dyy 35 -0.027172 1 Fe dzz Vector 3 Occ=1.000000D+00 E=-2.584842D+01 MO Center= -1.6D-01, -1.7D-15, -1.6D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.995866 1 Fe py 11 0.086661 1 Fe pz 16 -0.044602 1 Fe py 19 0.033333 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.584842D+01 MO Center= -1.6D-01, 2.0D-16, -2.4D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.995866 1 Fe pz 10 -0.086661 1 Fe py 17 -0.044602 1 Fe pz 20 0.033333 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.584367D+01 MO Center= -1.6D-01, 3.3D-16, 5.7D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999598 1 Fe px 15 -0.052115 1 Fe px 18 0.038684 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.908442D+01 MO Center= 1.2D+00, 3.8D-16, -6.6D-17, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.553348 2 O s 121 0.461846 2 O s 129 0.042302 2 O s 125 0.026917 2 O s 18 -0.025999 1 Fe px Vector 7 Occ=1.000000D+00 E=-3.619237D+00 MO Center= -1.5D-01, 7.7D-15, 3.7D-14, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.813109 1 Fe s 4 -0.224876 1 Fe s 6 -0.090841 1 Fe s 30 0.083432 1 Fe dxx 33 0.082832 1 Fe dyy 35 0.082832 1 Fe dzz 2 -0.057948 1 Fe s 5 0.054796 1 Fe s 15 0.051603 1 Fe px 48 0.041957 1 Fe dxx Vector 8 Occ=1.000000D+00 E=-2.467731D+00 MO Center= -1.4D-01, -1.3D-13, -1.2D-13, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.978493 1 Fe px 15 -0.164987 1 Fe px 18 0.150741 1 Fe px 125 0.045245 2 O s 129 0.034439 2 O s 3 -0.031510 1 Fe s 126 -0.027519 2 O px 122 -0.025296 2 O px Vector 9 Occ=1.000000D+00 E=-2.425038D+00 MO Center= -1.6D-01, 1.1D-14, -1.6D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.008824 1 Fe py 19 0.241472 1 Fe py 16 -0.227225 1 Fe py 22 -0.029240 1 Fe py Vector 10 Occ=1.000000D+00 E=-2.425038D+00 MO Center= -1.6D-01, -2.7D-15, -1.4D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.008824 1 Fe pz 20 0.241472 1 Fe pz 17 -0.227225 1 Fe pz 23 -0.029240 1 Fe pz Vector 11 Occ=1.000000D+00 E=-1.147107D+00 MO Center= 9.4D-01, 3.6D-14, 3.4D-14, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.577061 2 O s 129 0.342832 2 O s 12 -0.235402 1 Fe px 30 0.230196 1 Fe dxx 121 -0.191154 2 O s 3 -0.137346 1 Fe s 120 -0.125509 2 O s 33 -0.091476 1 Fe dyy 35 -0.091476 1 Fe dzz 126 -0.077571 2 O px Vector 12 Occ=1.000000D+00 E=-6.767651D-01 MO Center= 6.1D-01, -3.1D-13, 1.2D-13, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.988505 1 Fe dxy 127 0.329976 2 O py 131 0.237804 2 O py 123 0.227054 2 O py 19 0.135288 1 Fe py 106 0.080070 1 Fe gxxxy 16 -0.075224 1 Fe py 13 -0.073003 1 Fe py 32 -0.065579 1 Fe dxz 71 0.063845 1 Fe fxxy Vector 13 Occ=1.000000D+00 E=-6.767651D-01 MO Center= 6.1D-01, 9.2D-14, 2.3D-14, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.988505 1 Fe dxz 128 0.329976 2 O pz 132 0.237804 2 O pz 124 0.227054 2 O pz 20 0.135288 1 Fe pz 107 0.080070 1 Fe gxxxz 17 -0.075224 1 Fe pz 14 -0.073003 1 Fe pz 31 0.065579 1 Fe dxy 72 0.063845 1 Fe fxxz Vector 14 Occ=1.000000D+00 E=-6.732648D-01 MO Center= 7.9D-01, 2.3D-13, -5.6D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.615996 1 Fe dxx 126 -0.325085 2 O px 33 -0.273247 1 Fe dyy 35 -0.273247 1 Fe dzz 129 -0.252757 2 O s 122 -0.246545 2 O px 125 -0.181512 2 O s 130 -0.166007 2 O px 18 0.156260 1 Fe px 15 -0.145814 1 Fe px Vector 15 Occ=0.000000D+00 E=-5.183919D-01 MO Center= -1.6D-01, -5.1D-14, -7.3D-14, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.674220 1 Fe dyz 52 0.105735 1 Fe dyz 109 0.064950 1 Fe gxxyz 46 0.061081 1 Fe dyz Vector 16 Occ=0.000000D+00 E=-5.183912D-01 MO Center= -1.6D-01, -7.1D-14, -6.2D-14, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.837111 1 Fe dyy 35 -0.837111 1 Fe dzz 51 0.052868 1 Fe dyy 53 -0.052868 1 Fe dzz 108 0.032475 1 Fe gxxyy 110 -0.032475 1 Fe gxxzz 45 0.030540 1 Fe dyy 47 -0.030540 1 Fe dzz Vector 17 Occ=0.000000D+00 E=-4.196126D-01 MO Center= 1.0D-01, -5.9D-11, -7.4D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.385177 1 Fe dxx 4 -0.324362 1 Fe s 5 -0.290858 1 Fe s 33 -0.286318 1 Fe dyy 35 -0.286318 1 Fe dzz 133 0.238178 2 O s 6 0.228877 1 Fe s 129 0.213669 2 O s 126 0.195086 2 O px 3 0.178627 1 Fe s Vector 18 Occ=0.000000D+00 E=-4.194597D-01 MO Center= 2.6D-01, -4.9D-13, 7.2D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.327706 1 Fe dxz 128 -0.290555 2 O pz 132 -0.281925 2 O pz 20 -0.198482 1 Fe pz 124 -0.196404 2 O pz 50 0.094815 1 Fe dxz 136 -0.078568 2 O pz 14 0.074303 1 Fe pz 82 -0.068728 1 Fe fxxz 17 0.059145 1 Fe pz Vector 19 Occ=0.000000D+00 E=-4.194597D-01 MO Center= 2.6D-01, 5.8D-11, 3.9D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.327706 1 Fe dxy 127 -0.290555 2 O py 131 -0.281925 2 O py 19 -0.198482 1 Fe py 123 -0.196404 2 O py 49 0.094815 1 Fe dxy 135 -0.078568 2 O py 13 0.074303 1 Fe py 81 -0.068728 1 Fe fxxy 16 0.059145 1 Fe py Vector 20 Occ=0.000000D+00 E=-3.085707D-01 MO Center= -7.4D-01, -1.2D-12, -1.2D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.412596 1 Fe px 30 -0.390049 1 Fe dxx 7 -0.255996 1 Fe s 5 -0.204132 1 Fe s 126 -0.204067 2 O px 33 0.195996 1 Fe dyy 35 0.195996 1 Fe dzz 130 -0.193990 2 O px 4 -0.183150 1 Fe s 122 -0.142433 2 O px Vector 21 Occ=0.000000D+00 E=-1.839825D-01 MO Center= -2.9D-01, -3.4D-12, -8.5D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.029761 1 Fe pz 26 0.440333 1 Fe pz 32 0.345514 1 Fe dxz 20 -0.304750 1 Fe pz 132 -0.226616 2 O pz 128 -0.176061 2 O pz 124 -0.116457 2 O pz 136 -0.100856 2 O pz 56 -0.063521 1 Fe dxz 16 0.060126 1 Fe py Vector 22 Occ=0.000000D+00 E=-1.839825D-01 MO Center= -2.9D-01, -6.8D-12, -3.2D-12, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.029761 1 Fe py 25 0.440333 1 Fe py 31 0.345514 1 Fe dxy 19 -0.304750 1 Fe py 131 -0.226616 2 O py 127 -0.176061 2 O py 123 -0.116457 2 O py 135 -0.100856 2 O py 55 -0.063521 1 Fe dxy 17 -0.060126 1 Fe pz Vector 23 Occ=0.000000D+00 E=-1.337835D-01 MO Center= 1.2D+00, -2.8D-12, -1.0D-12, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.676999 1 Fe px 24 0.570175 1 Fe px 7 0.528413 1 Fe s 18 -0.388095 1 Fe px 129 -0.370695 2 O s 8 0.285480 1 Fe s 30 0.211034 1 Fe dxx 125 -0.172572 2 O s 27 0.149878 1 Fe px 33 -0.127355 1 Fe dyy Vector 24 Occ=0.000000D+00 E=-9.410986D-02 MO Center= -2.7D+00, -3.3D-11, -3.1D-11, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.295315 1 Fe s 27 -0.463281 1 Fe px 15 0.277368 1 Fe px 24 -0.205694 1 Fe px 5 -0.185039 1 Fe s 133 -0.180363 2 O s 4 -0.155214 1 Fe s 57 -0.150464 1 Fe dyy 59 -0.150464 1 Fe dzz 6 0.125550 1 Fe s Vector 25 Occ=0.000000D+00 E=-7.192838D-02 MO Center= 1.1D+00, -2.9D-11, -9.2D-12, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.883302 1 Fe pz 56 0.772202 1 Fe dxz 17 -0.585869 1 Fe pz 20 0.179328 1 Fe pz 50 0.164209 1 Fe dxz 136 0.119886 2 O pz 26 -0.099033 1 Fe pz 32 -0.098255 1 Fe dxz 82 -0.067987 1 Fe fxxz 14 -0.038469 1 Fe pz Vector 26 Occ=0.000000D+00 E=-7.192838D-02 MO Center= 1.1D+00, -1.4D-11, -2.8D-11, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.883302 1 Fe py 55 0.772202 1 Fe dxy 16 -0.585869 1 Fe py 19 0.179328 1 Fe py 49 0.164209 1 Fe dxy 135 0.119886 2 O py 25 -0.099033 1 Fe py 31 -0.098255 1 Fe dxy 81 -0.067987 1 Fe fxxy 13 -0.038469 1 Fe py Vector 27 Occ=0.000000D+00 E=-6.403943D-02 MO Center= -1.5D-01, -4.8D-13, 2.9D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.741457 1 Fe dyy 59 -0.741457 1 Fe dzz 51 0.176008 1 Fe dyy 53 -0.176008 1 Fe dzz 33 -0.082179 1 Fe dyy 35 0.082179 1 Fe dzz 39 0.057947 1 Fe dyy 41 -0.057947 1 Fe dzz Vector 28 Occ=0.000000D+00 E=-6.403832D-02 MO Center= -1.5D-01, 5.3D-13, 3.6D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.482907 1 Fe dyz 52 0.352027 1 Fe dyz 34 -0.164362 1 Fe dyz 40 0.115890 1 Fe dyz 84 0.048238 1 Fe fxyz 116 -0.034684 1 Fe gyyyz 118 -0.034684 1 Fe gyzzz 109 -0.031420 1 Fe gxxyz Vector 29 Occ=0.000000D+00 E=-5.925570D-02 MO Center= -1.4D+00, 2.8D-11, 6.7D-11, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.367921 1 Fe dxz 29 -0.792198 1 Fe pz 17 0.607871 1 Fe pz 26 0.463107 1 Fe pz 20 -0.318830 1 Fe pz 50 0.318509 1 Fe dxz 136 -0.194082 2 O pz 128 -0.101805 2 O pz 132 -0.082812 2 O pz 124 -0.064340 2 O pz Vector 30 Occ=0.000000D+00 E=-5.925570D-02 MO Center= -1.4D+00, 6.6D-11, 2.2D-11, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.367921 1 Fe dxy 28 -0.792198 1 Fe py 16 0.607871 1 Fe py 25 0.463107 1 Fe py 19 -0.318830 1 Fe py 49 0.318509 1 Fe dxy 135 -0.194082 2 O py 127 -0.101805 2 O py 131 -0.082812 2 O py 123 -0.064340 2 O py Vector 31 Occ=0.000000D+00 E=-5.774283D-02 MO Center= 1.5D+00, 2.3D-12, -4.7D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.893361 1 Fe s 57 -0.655022 1 Fe dyy 59 -0.655022 1 Fe dzz 54 0.599856 1 Fe dxx 27 0.545185 1 Fe px 18 0.454107 1 Fe px 15 -0.383011 1 Fe px 133 -0.259621 2 O s 51 -0.153546 1 Fe dyy 53 -0.153546 1 Fe dzz Vector 32 Occ=0.000000D+00 E=-4.260025D-02 MO Center= 1.4D+00, -5.4D-12, -8.9D-12, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.832698 1 Fe s 54 -1.481085 1 Fe dxx 24 -1.016276 1 Fe px 27 0.962569 1 Fe px 57 -0.554339 1 Fe dyy 59 -0.554339 1 Fe dzz 7 -0.521711 1 Fe s 48 -0.326476 1 Fe dxx 134 0.308586 2 O px 51 -0.295633 1 Fe dyy Vector 33 Occ=0.000000D+00 E=-2.375769D-02 MO Center= -3.0D+00, -9.6D-12, -6.9D-12, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.371191 1 Fe s 133 -2.822443 2 O s 15 2.351694 1 Fe px 57 -2.165519 1 Fe dyy 59 -2.165519 1 Fe dzz 7 1.961455 1 Fe s 54 -1.898015 1 Fe dxx 24 1.594588 1 Fe px 18 -1.568163 1 Fe px 27 -1.015478 1 Fe px Vector 34 Occ=0.000000D+00 E= 2.608902D-02 MO Center= -1.1D-01, 1.3D-12, -8.0D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.527813 1 Fe pz 26 -2.249253 1 Fe pz 29 1.229019 1 Fe pz 20 -1.125131 1 Fe pz 56 0.606607 1 Fe dxz 14 0.590806 1 Fe pz 87 -0.455254 1 Fe fyyz 89 -0.455254 1 Fe fzzz 136 -0.437057 2 O pz 82 -0.411484 1 Fe fxxz Vector 35 Occ=0.000000D+00 E= 2.608902D-02 MO Center= -1.1D-01, -5.1D-12, 1.5D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.527813 1 Fe py 25 -2.249253 1 Fe py 28 1.229019 1 Fe py 19 -1.125131 1 Fe py 55 0.606607 1 Fe dxy 13 0.590806 1 Fe py 86 -0.455254 1 Fe fyyy 88 -0.455254 1 Fe fyzz 135 -0.437057 2 O py 81 -0.411484 1 Fe fxxy Vector 36 Occ=0.000000D+00 E= 6.157007D-02 MO Center= 8.5D-01, -1.8D-12, -1.3D-12, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 6.699416 1 Fe s 8 3.627647 1 Fe s 57 -3.090720 1 Fe dyy 59 -3.090720 1 Fe dzz 54 -2.327556 1 Fe dxx 15 2.252907 1 Fe px 48 -1.494675 1 Fe dxx 51 -1.385876 1 Fe dyy 53 -1.385876 1 Fe dzz 5 -1.203899 1 Fe s Vector 37 Occ=0.000000D+00 E= 8.421506D-02 MO Center= -1.3D-01, -1.5D-12, -7.5D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.103511 1 Fe dyy 53 -1.103511 1 Fe dzz 57 -0.799392 1 Fe dyy 59 0.799392 1 Fe dzz 33 -0.337661 1 Fe dyy 35 0.337661 1 Fe dzz 39 -0.070051 1 Fe dyy 41 0.070051 1 Fe dzz 108 0.065875 1 Fe gxxyy 110 -0.065875 1 Fe gxxzz Vector 38 Occ=0.000000D+00 E= 8.421605D-02 MO Center= -1.3D-01, -1.6D-12, -8.2D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.207019 1 Fe dyz 58 -1.598791 1 Fe dyz 34 -0.675321 1 Fe dyz 40 -0.140102 1 Fe dyz 109 0.131749 1 Fe gxxyz 84 0.127966 1 Fe fxyz 116 0.116983 1 Fe gyyyz 118 0.116983 1 Fe gyzzz 147 0.045648 2 O dyz 46 -0.036111 1 Fe dyz Vector 39 Occ=0.000000D+00 E= 9.299320D-02 MO Center= 5.7D-01, -2.1D-12, 1.8D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.415231 2 O py 55 -1.774261 1 Fe dxy 25 -1.604557 1 Fe py 16 -1.548612 1 Fe py 19 1.117765 1 Fe py 131 -0.499304 2 O py 28 0.432442 1 Fe py 37 0.210954 1 Fe dxy 13 -0.152715 1 Fe py 127 -0.151682 2 O py Vector 40 Occ=0.000000D+00 E= 9.299320D-02 MO Center= 5.7D-01, 2.8D-12, 6.9D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.415231 2 O pz 56 -1.774261 1 Fe dxz 26 -1.604557 1 Fe pz 17 -1.548612 1 Fe pz 20 1.117765 1 Fe pz 132 -0.499304 2 O pz 29 0.432442 1 Fe pz 38 0.210954 1 Fe dxz 14 -0.152715 1 Fe pz 128 -0.151682 2 O pz Vector 41 Occ=0.000000D+00 E= 9.530079D-02 MO Center= 9.3D-01, 2.3D-11, 2.0D-11, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.408811 1 Fe px 18 -3.861294 1 Fe px 134 3.435717 2 O px 24 -2.056849 1 Fe px 129 2.033679 2 O s 7 -1.975301 1 Fe s 5 1.735472 1 Fe s 51 1.227634 1 Fe dyy 53 1.227634 1 Fe dzz 36 -1.111123 1 Fe dxx Vector 42 Occ=0.000000D+00 E= 1.022230D-01 MO Center= -6.0D-01, -2.1D-11, -2.2D-11, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 10.918617 1 Fe s 15 8.439221 1 Fe px 133 -7.149122 2 O s 18 -5.531668 1 Fe px 54 -4.572227 1 Fe dxx 8 4.148845 1 Fe s 57 -3.590896 1 Fe dyy 59 -3.590896 1 Fe dzz 134 2.924229 2 O px 51 -2.002095 1 Fe dyy Vector 43 Occ=0.000000D+00 E= 1.116956D-01 MO Center= 2.9D-01, 4.8D-13, 5.1D-12, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.132049 1 Fe pz 50 3.537044 1 Fe dxz 136 -2.520326 2 O pz 20 -2.492383 1 Fe pz 26 0.854483 1 Fe pz 32 -0.711295 1 Fe dxz 14 0.503171 1 Fe pz 56 -0.322941 1 Fe dxz 82 -0.300235 1 Fe fxxz 38 -0.296781 1 Fe dxz Vector 44 Occ=0.000000D+00 E= 1.116956D-01 MO Center= 2.9D-01, 5.6D-12, 5.1D-13, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.132049 1 Fe py 49 3.537044 1 Fe dxy 135 -2.520326 2 O py 19 -2.492383 1 Fe py 25 0.854483 1 Fe py 31 -0.711295 1 Fe dxy 13 0.503171 1 Fe py 55 -0.322941 1 Fe dxy 81 -0.300235 1 Fe fxxy 37 -0.296781 1 Fe dxy Vector 45 Occ=0.000000D+00 E= 1.487447D-01 MO Center= 3.6D-01, 4.7D-12, 4.6D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 8.819626 2 O s 7 -7.270002 1 Fe s 15 -2.786704 1 Fe px 24 -2.743329 1 Fe px 129 -2.488043 2 O s 57 2.224801 1 Fe dyy 59 2.224801 1 Fe dzz 18 1.561723 1 Fe px 8 -1.389230 1 Fe s 134 -1.369226 2 O px Vector 46 Occ=0.000000D+00 E= 3.498312D-01 MO Center= -8.0D-01, -1.6D-11, -1.5D-11, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 21.400689 1 Fe s 15 11.537421 1 Fe px 133 -8.726090 2 O s 51 -5.720613 1 Fe dyy 53 -5.720613 1 Fe dzz 18 -5.242578 1 Fe px 57 -5.241048 1 Fe dyy 59 -5.241048 1 Fe dzz 54 -5.172771 1 Fe dxx 5 4.464727 1 Fe s Vector 47 Occ=0.000000D+00 E= 3.766618D-01 MO Center= -1.8D-01, 1.5D-12, 1.9D-11, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 9.187417 1 Fe pz 20 -3.849944 1 Fe pz 82 -2.528901 1 Fe fxxz 87 -2.445686 1 Fe fyyz 89 -2.445683 1 Fe fzzz 14 1.837712 1 Fe pz 26 -1.814559 1 Fe pz 136 -0.705770 2 O pz 16 0.663862 1 Fe py 72 -0.634934 1 Fe fxxz Vector 48 Occ=0.000000D+00 E= 3.766618D-01 MO Center= -1.8D-01, 1.7D-11, -9.7D-13, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.187417 1 Fe py 19 -3.849944 1 Fe py 81 -2.528901 1 Fe fxxy 86 -2.445683 1 Fe fyyy 88 -2.445686 1 Fe fyzz 13 1.837712 1 Fe py 25 -1.814559 1 Fe py 135 -0.705770 2 O py 17 -0.663862 1 Fe pz 71 -0.634934 1 Fe fxxy Vector 49 Occ=0.000000D+00 E= 4.114080D-01 MO Center= 4.5D-01, 9.9D-13, 8.5D-13, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 24.419956 1 Fe px 133 -18.977134 2 O s 18 -18.530179 1 Fe px 5 8.986105 1 Fe s 134 5.979345 2 O px 4 5.585406 1 Fe s 6 -5.241119 1 Fe s 48 4.501416 1 Fe dxx 3 4.410596 1 Fe s 36 -3.523150 1 Fe dxx Vector 50 Occ=0.000000D+00 E= 5.058018D-01 MO Center= -4.1D-02, 3.8D-13, 3.8D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.676829 1 Fe fxyz 40 0.489059 1 Fe dyz 52 -0.390312 1 Fe dyz 34 0.374448 1 Fe dyz 147 0.218100 2 O dyz 116 -0.195777 1 Fe gyyyz 118 -0.195777 1 Fe gyzzz 58 0.142961 1 Fe dyz 74 -0.142923 1 Fe fxyz 46 0.096989 1 Fe dyz Vector 51 Occ=0.000000D+00 E= 5.058019D-01 MO Center= -4.1D-02, 3.9D-13, 3.8D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.838413 1 Fe fxyy 85 -1.838413 1 Fe fxzz 39 0.244535 1 Fe dyy 41 -0.244535 1 Fe dzz 51 -0.195158 1 Fe dyy 53 0.195158 1 Fe dzz 33 0.187228 1 Fe dyy 35 -0.187228 1 Fe dzz 146 0.109050 2 O dyy 148 -0.109050 2 O dzz Vector 52 Occ=0.000000D+00 E= 5.399205D-01 MO Center= 3.2D-01, -1.4D-13, 1.2D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 35.046768 1 Fe px 18 -27.858395 1 Fe px 133 -15.526173 2 O s 129 7.941474 2 O s 134 6.356396 2 O px 5 4.514072 1 Fe s 80 -4.508713 1 Fe fxxx 130 -4.223407 2 O px 36 -3.734762 1 Fe dxx 30 -3.503730 1 Fe dxx Vector 53 Occ=0.000000D+00 E= 5.740717D-01 MO Center= -1.6D-01, 2.6D-13, 3.9D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.423325 1 Fe fyyz 89 -0.807790 1 Fe fzzz 77 -0.103522 1 Fe fyyz 67 0.051958 1 Fe fyyz 88 0.050044 1 Fe fyzz 79 0.034503 1 Fe fzzz Vector 54 Occ=0.000000D+00 E= 5.740717D-01 MO Center= -1.6D-01, 2.6D-13, 3.8D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.423325 1 Fe fyzz 86 -0.807790 1 Fe fyyy 78 -0.103522 1 Fe fyzz 68 0.051958 1 Fe fyzz 87 -0.050044 1 Fe fyyz 76 0.034503 1 Fe fyyy Vector 55 Occ=0.000000D+00 E= 6.576125D-01 MO Center= -2.2D-01, 5.2D-13, 4.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.126517 1 Fe dyz 34 3.101831 1 Fe dyz 52 -2.111047 1 Fe dyz 116 -1.437902 1 Fe gyyyz 118 -1.437902 1 Fe gyzzz 109 -1.374623 1 Fe gxxyz 46 0.840122 1 Fe dyz 58 0.719984 1 Fe dyz 84 -0.608798 1 Fe fxyz 94 -0.387455 1 Fe gxxyz Vector 56 Occ=0.000000D+00 E= 6.576136D-01 MO Center= -2.2D-01, 5.5D-13, 4.1D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.063258 1 Fe dyy 41 -2.063258 1 Fe dzz 33 1.550913 1 Fe dyy 35 -1.550913 1 Fe dzz 51 -1.055522 1 Fe dyy 53 1.055522 1 Fe dzz 115 -0.718950 1 Fe gyyyy 119 0.718950 1 Fe gzzzz 108 -0.687310 1 Fe gxxyy 110 0.687310 1 Fe gxxzz Vector 57 Occ=0.000000D+00 E= 6.735105D-01 MO Center= -5.2D-01, -2.3D-13, 2.9D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.446981 1 Fe dxz 50 -2.929536 1 Fe dxz 32 2.563249 1 Fe dxz 17 -2.468439 1 Fe pz 20 1.592121 1 Fe pz 82 -1.546885 1 Fe fxxz 107 -1.281423 1 Fe gxxxz 112 -1.179196 1 Fe gxyyz 114 -1.179196 1 Fe gxzzz 136 0.985644 2 O pz Vector 58 Occ=0.000000D+00 E= 6.735105D-01 MO Center= -5.2D-01, 4.1D-14, -2.0D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.446981 1 Fe dxy 49 -2.929536 1 Fe dxy 31 2.563249 1 Fe dxy 16 -2.468439 1 Fe py 19 1.592121 1 Fe py 81 -1.546885 1 Fe fxxy 106 -1.281423 1 Fe gxxxy 111 -1.179196 1 Fe gxyyy 113 -1.179196 1 Fe gxyzz 135 0.985644 2 O py Vector 59 Occ=0.000000D+00 E= 7.569800D-01 MO Center= 6.5D-01, 1.3D-13, 1.6D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.412306 1 Fe dxz 82 3.054217 1 Fe fxxz 32 2.783561 1 Fe dxz 132 -2.429377 2 O pz 20 2.265045 1 Fe pz 17 -1.528307 1 Fe pz 136 1.226744 2 O pz 112 -1.152816 1 Fe gxyyz 114 -1.152816 1 Fe gxzzz 107 -0.873264 1 Fe gxxxz Vector 60 Occ=0.000000D+00 E= 7.569800D-01 MO Center= 6.5D-01, -9.4D-14, 1.7D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.412306 1 Fe dxy 81 3.054217 1 Fe fxxy 31 2.783561 1 Fe dxy 131 -2.429377 2 O py 19 2.265045 1 Fe py 16 -1.528307 1 Fe py 135 1.226744 2 O py 111 -1.152816 1 Fe gxyyy 113 -1.152816 1 Fe gxyzz 106 -0.873264 1 Fe gxxxy Vector 61 Occ=0.000000D+00 E= 7.704251D-01 MO Center= 8.8D-01, 2.0D-13, 1.6D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 19.297922 1 Fe px 18 -18.775485 1 Fe px 36 -5.192272 1 Fe dxx 30 -4.453311 1 Fe dxx 5 3.999665 1 Fe s 130 -3.438414 2 O px 7 3.269960 1 Fe s 4 2.488914 1 Fe s 39 -2.351920 1 Fe dyy 41 -2.351920 1 Fe dzz Vector 62 Occ=0.000000D+00 E= 8.281775D-01 MO Center= 8.6D-01, -5.0D-11, -5.3D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.513947 1 Fe py 19 -2.493237 1 Fe py 135 -1.571687 2 O py 131 1.457200 2 O py 81 1.287296 1 Fe fxxy 127 -0.786114 2 O py 25 0.661864 1 Fe py 55 0.623482 1 Fe dxy 106 -0.309766 1 Fe gxxxy 37 0.264061 1 Fe dxy Vector 63 Occ=0.000000D+00 E= 8.281775D-01 MO Center= 8.6D-01, 5.6D-14, -2.8D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.513947 1 Fe pz 20 -2.493237 1 Fe pz 136 -1.571687 2 O pz 132 1.457200 2 O pz 82 1.287296 1 Fe fxxz 128 -0.786114 2 O pz 26 0.661864 1 Fe pz 56 0.623482 1 Fe dxz 107 -0.309766 1 Fe gxxxz 38 0.264061 1 Fe dxz Vector 64 Occ=0.000000D+00 E= 8.295667D-01 MO Center= 8.6D-01, 5.0D-11, 2.8D-11, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 10.634080 2 O s 15 9.926469 1 Fe px 18 -9.492609 1 Fe px 133 -8.421925 2 O s 7 3.353003 1 Fe s 125 -3.227578 2 O s 130 -1.731537 2 O px 143 -1.565769 2 O dxx 24 1.556255 1 Fe px 146 -1.423552 2 O dyy Vector 65 Occ=0.000000D+00 E= 8.913976D-01 MO Center= -8.3D-02, -4.5D-13, -4.7D-13, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 16.772132 1 Fe s 5 15.791914 1 Fe s 133 -12.034901 2 O s 39 -9.528679 1 Fe dyy 41 -9.528679 1 Fe dzz 6 -9.379734 1 Fe s 4 8.809117 1 Fe s 15 8.272909 1 Fe px 33 -7.492049 1 Fe dyy 35 -7.492049 1 Fe dzz Vector 66 Occ=0.000000D+00 E= 1.074897D+00 MO Center= 2.6D-01, -5.7D-13, -4.6D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 67.170176 1 Fe px 18 -51.055762 1 Fe px 133 -36.056396 2 O s 48 13.653830 1 Fe dxx 134 10.050177 2 O px 5 9.705958 1 Fe s 3 7.477863 1 Fe s 7 -7.062700 1 Fe s 51 6.829946 1 Fe dyy 53 6.829946 1 Fe dzz Vector 67 Occ=0.000000D+00 E= 1.238716D+00 MO Center= -1.3D-01, 1.1D-12, 5.3D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 32.428253 1 Fe py 16 -23.050940 1 Fe py 81 -5.795966 1 Fe fxxy 86 -5.234408 1 Fe fyyy 88 -5.234410 1 Fe fyzz 13 2.346751 1 Fe py 22 -1.493152 1 Fe py 76 -1.167743 1 Fe fyyy 78 -1.167744 1 Fe fyzz 25 -1.085776 1 Fe py Vector 68 Occ=0.000000D+00 E= 1.238716D+00 MO Center= -1.3D-01, 1.6D-14, 1.1D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 32.428253 1 Fe pz 17 -23.050940 1 Fe pz 82 -5.795966 1 Fe fxxz 87 -5.234410 1 Fe fyyz 89 -5.234408 1 Fe fzzz 14 2.346751 1 Fe pz 23 -1.493152 1 Fe pz 77 -1.167744 1 Fe fyyz 79 -1.167743 1 Fe fzzz 26 -1.085776 1 Fe pz Vector 69 Occ=0.000000D+00 E= 1.371399D+00 MO Center= 9.3D-01, 3.0D-14, 9.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 2.231977 1 Fe fxyz 147 -1.864832 2 O dyz 40 0.852413 1 Fe dyz 109 -0.764665 1 Fe gxxyz 34 0.734419 1 Fe dyz 46 0.199852 1 Fe dyz 74 -0.195460 1 Fe fxyz 116 -0.192776 1 Fe gyyyz 118 -0.192776 1 Fe gyzzz 101 -0.073541 1 Fe gyyyz Vector 70 Occ=0.000000D+00 E= 1.371399D+00 MO Center= 9.3D-01, 2.7D-14, 7.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.115989 1 Fe fxyy 85 -1.115989 1 Fe fxzz 146 -0.932416 2 O dyy 148 0.932416 2 O dzz 39 0.426207 1 Fe dyy 41 -0.426207 1 Fe dzz 108 -0.382333 1 Fe gxxyy 110 0.382333 1 Fe gxxzz 33 0.367210 1 Fe dyy 35 -0.367210 1 Fe dzz Vector 71 Occ=0.000000D+00 E= 1.382828D+00 MO Center= -1.8D-02, 2.6D-14, -1.4D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 21.033978 1 Fe px 133 -17.036914 2 O s 129 15.339339 2 O s 80 -10.617439 1 Fe fxxx 18 -9.126934 1 Fe px 36 -8.521057 1 Fe dxx 30 -7.904072 1 Fe dxx 83 -6.197016 1 Fe fxyy 85 -6.197016 1 Fe fxzz 130 -6.095172 2 O px Vector 72 Occ=0.000000D+00 E= 1.627885D+00 MO Center= 5.8D-01, -1.5D-13, -1.2D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 25.286747 1 Fe px 133 -25.170151 2 O s 5 12.278880 1 Fe s 4 7.683764 1 Fe s 6 -7.571402 1 Fe s 18 -7.132824 1 Fe px 48 7.160483 1 Fe dxx 134 7.067462 2 O px 129 -6.953073 2 O s 3 6.208250 1 Fe s Vector 73 Occ=0.000000D+00 E= 1.780818D+00 MO Center= 7.0D-01, 1.0D-13, 2.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.657150 1 Fe py 16 -8.734109 1 Fe py 31 4.153649 1 Fe dxy 37 4.029560 1 Fe dxy 81 2.389756 1 Fe fxxy 20 2.281730 1 Fe pz 144 2.212096 2 O dxy 131 -2.155902 2 O py 17 -1.870001 1 Fe pz 111 -1.604045 1 Fe gxyyy Vector 74 Occ=0.000000D+00 E= 1.780818D+00 MO Center= 7.0D-01, -2.3D-14, 4.8D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.657150 1 Fe pz 17 -8.734109 1 Fe pz 32 4.153649 1 Fe dxz 38 4.029560 1 Fe dxz 82 2.389756 1 Fe fxxz 19 -2.281730 1 Fe py 145 2.212096 2 O dxz 132 -2.155902 2 O pz 16 1.870001 1 Fe py 112 -1.604044 1 Fe gxyyz Vector 75 Occ=0.000000D+00 E= 2.083697D+00 MO Center= -2.3D-01, -4.0D-14, 4.5D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 14.441019 1 Fe px 133 -14.345894 2 O s 36 12.733245 1 Fe dxx 7 -12.347039 1 Fe s 30 12.207927 1 Fe dxx 39 9.788612 1 Fe dyy 41 9.788612 1 Fe dzz 33 9.401611 1 Fe dyy 35 9.401611 1 Fe dzz 48 9.317329 1 Fe dxx Vector 76 Occ=0.000000D+00 E= 2.191330D+00 MO Center= -7.2D-02, 1.6D-13, 3.0D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.028840 1 Fe dyz 109 -3.849608 1 Fe gxxyz 40 3.750184 1 Fe dyz 116 -3.546312 1 Fe gyyyz 118 -3.546312 1 Fe gyzzz 52 -1.147843 1 Fe dyz 46 0.838200 1 Fe dyz 74 -0.743164 1 Fe fxyz 101 -0.641704 1 Fe gyyyz 103 -0.641704 1 Fe gyzzz Vector 77 Occ=0.000000D+00 E= 2.191330D+00 MO Center= -7.2D-02, 1.8D-13, 2.9D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.514424 1 Fe dyy 35 -2.514424 1 Fe dzz 108 -1.924812 1 Fe gxxyy 110 1.924812 1 Fe gxxzz 39 1.875089 1 Fe dyy 41 -1.875089 1 Fe dzz 115 -1.773157 1 Fe gyyyy 119 1.773157 1 Fe gzzzz 51 -0.573921 1 Fe dyy 53 0.573921 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.218538D+00 MO Center= -3.1D-01, -1.8D-13, -3.9D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.590343 1 Fe dxz 107 -3.643972 1 Fe gxxxz 38 3.380940 1 Fe dxz 112 -3.381146 1 Fe gxyyz 114 -3.381150 1 Fe gxzzz 50 -1.505525 1 Fe dxz 44 0.768467 1 Fe dxz 82 -0.700620 1 Fe fxxz 72 0.626085 1 Fe fxxz 145 -0.616290 2 O dxz Vector 79 Occ=0.000000D+00 E= 2.218538D+00 MO Center= -3.1D-01, -3.3D-13, -2.3D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.590343 1 Fe dxy 106 -3.643972 1 Fe gxxxy 37 3.380940 1 Fe dxy 111 -3.381150 1 Fe gxyyy 113 -3.381146 1 Fe gxyzz 49 -1.505525 1 Fe dxy 43 0.768467 1 Fe dxy 81 -0.700620 1 Fe fxxy 71 0.626085 1 Fe fxxy 144 -0.616290 2 O dxy Vector 80 Occ=0.000000D+00 E= 2.272033D+00 MO Center= -2.3D-01, 7.1D-14, 2.6D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.221309 1 Fe fxyy 75 -2.221309 1 Fe fxzz 83 -1.140558 1 Fe fxyy 85 1.140558 1 Fe fxzz 33 0.429390 1 Fe dyy 35 -0.429390 1 Fe dzz 39 0.324605 1 Fe dyy 41 -0.324605 1 Fe dzz 115 -0.320426 1 Fe gyyyy 119 0.320426 1 Fe gzzzz Vector 81 Occ=0.000000D+00 E= 2.272034D+00 MO Center= -2.3D-01, 5.7D-14, 2.6D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.442625 1 Fe fxyz 84 -2.281120 1 Fe fxyz 34 0.858746 1 Fe dyz 40 0.649179 1 Fe dyz 116 -0.640827 1 Fe gyyyz 118 -0.640827 1 Fe gyzzz 109 -0.402677 1 Fe gxxyz 64 0.235226 1 Fe fxyz 52 -0.183659 1 Fe dyz 46 0.147862 1 Fe dyz Vector 82 Occ=0.000000D+00 E= 2.279480D+00 MO Center= 1.1D+00, 3.3D-13, 3.7D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 24.882835 2 O s 18 -19.673872 1 Fe px 129 16.122752 2 O s 5 -13.021563 1 Fe s 3 -7.969214 1 Fe s 12 -7.940765 1 Fe px 6 7.776203 1 Fe s 48 -7.426091 1 Fe dxx 130 -7.381795 2 O px 4 -7.200260 1 Fe s Vector 83 Occ=0.000000D+00 E= 2.308082D+00 MO Center= -1.6D-01, 7.8D-14, 5.9D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.758143 1 Fe fyzz 88 -1.455110 1 Fe fyzz 76 -0.919369 1 Fe fyyy 86 0.485048 1 Fe fyyy 68 0.152380 1 Fe fyzz 77 -0.070379 1 Fe fyyz 66 -0.050792 1 Fe fyyy 87 0.037130 1 Fe fyyz Vector 84 Occ=0.000000D+00 E= 2.308082D+00 MO Center= -1.6D-01, 7.7D-14, 5.8D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.758143 1 Fe fyyz 87 -1.455110 1 Fe fyyz 79 -0.919369 1 Fe fzzz 89 0.485048 1 Fe fzzz 67 0.152380 1 Fe fyyz 78 0.070379 1 Fe fyzz 69 -0.050792 1 Fe fzzz 88 -0.037130 1 Fe fyzz Vector 85 Occ=0.000000D+00 E= 2.360879D+00 MO Center= -4.0D-01, 2.1D-14, 1.5D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 24.312090 1 Fe px 18 -16.092505 1 Fe px 133 -15.523573 2 O s 48 6.161878 1 Fe dxx 134 4.128118 2 O px 129 3.178457 2 O s 83 -2.981809 1 Fe fxyy 85 -2.981809 1 Fe fxzz 30 -2.893189 1 Fe dxx 33 2.900195 1 Fe dyy Vector 86 Occ=0.000000D+00 E= 2.540854D+00 MO Center= 2.1D-01, -8.2D-15, 1.7D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.044692 1 Fe fxxz 145 1.536724 2 O dxz 17 -0.943677 1 Fe pz 112 0.804915 1 Fe gxyyz 114 0.804924 1 Fe gxzzz 38 0.604019 1 Fe dxz 132 -0.576311 2 O pz 20 0.522432 1 Fe pz 87 0.496843 1 Fe fyyz 89 0.496845 1 Fe fzzz Vector 87 Occ=0.000000D+00 E= 2.540854D+00 MO Center= 2.1D-01, 4.8D-14, 2.0D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 3.044692 1 Fe fxxy 144 1.536724 2 O dxy 16 -0.943677 1 Fe py 111 0.804924 1 Fe gxyyy 113 0.804915 1 Fe gxyzz 37 0.604019 1 Fe dxy 131 -0.576311 2 O py 19 0.522432 1 Fe py 86 0.496845 1 Fe fyyy 88 0.496843 1 Fe fyzz Vector 88 Occ=0.000000D+00 E= 2.689989D+00 MO Center= 1.3D+00, 1.4D-14, 3.0D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -9.079109 1 Fe px 15 8.478741 1 Fe px 129 -7.105278 2 O s 143 3.180845 2 O dxx 133 3.025524 2 O s 146 2.715169 2 O dyy 148 2.715169 2 O dzz 7 -2.502260 1 Fe s 125 2.120595 2 O s 30 -1.810057 1 Fe dxx Vector 89 Occ=0.000000D+00 E= 2.927188D+00 MO Center= -1.6D-01, 3.2D-15, -1.4D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.036127 1 Fe gxyyz 113 -2.667193 1 Fe gxyzz 114 -2.012045 1 Fe gxzzz 111 0.889065 1 Fe gxyyy 97 -0.599645 1 Fe gxyyz 98 0.264966 1 Fe gxyzz 99 0.199880 1 Fe gxzzz 96 -0.088321 1 Fe gxyyy Vector 90 Occ=0.000000D+00 E= 2.927188D+00 MO Center= -1.6D-01, 3.1D-15, -1.4D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.036127 1 Fe gxyzz 112 2.667193 1 Fe gxyyz 111 -2.012045 1 Fe gxyyy 114 -0.889065 1 Fe gxzzz 98 -0.599645 1 Fe gxyzz 97 -0.264966 1 Fe gxyyz 96 0.199880 1 Fe gxyyy 99 0.088321 1 Fe gxzzz Vector 91 Occ=0.000000D+00 E= 2.961798D+00 MO Center= -1.6D-01, 9.5D-15, -1.9D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.109204 1 Fe gyyyz 118 -3.109204 1 Fe gyzzz 101 -0.305346 1 Fe gyyyz 103 0.305346 1 Fe gyzzz Vector 92 Occ=0.000000D+00 E= 2.961798D+00 MO Center= -1.6D-01, 9.6D-15, -1.9D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.664297 1 Fe gyyzz 115 -0.777052 1 Fe gyyyy 119 -0.777052 1 Fe gzzzz 102 -0.458128 1 Fe gyyzz 100 0.076281 1 Fe gyyyy 104 0.076281 1 Fe gzzzz 4 -0.046171 1 Fe s Vector 93 Occ=0.000000D+00 E= 2.967265D+00 MO Center= 4.3D-01, 3.6D-15, 4.3D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 -3.777379 2 O s 15 3.666009 1 Fe px 133 -3.363462 2 O s 5 2.846591 1 Fe s 6 -2.703888 1 Fe s 30 2.461327 1 Fe dxx 39 -2.447283 1 Fe dyy 41 -2.447283 1 Fe dzz 105 -2.350526 1 Fe gxxxx 108 -2.305636 1 Fe gxxyy Vector 94 Occ=0.000000D+00 E= 3.089389D+00 MO Center= -1.8D-01, 2.7D-13, -3.5D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.550456 1 Fe py 16 -59.566500 1 Fe py 81 -6.336210 1 Fe fxxy 86 -6.003020 1 Fe fyyy 88 -6.003023 1 Fe fyzz 13 3.988242 1 Fe py 22 -3.458070 1 Fe py 76 -3.461341 1 Fe fyyy 78 -3.461336 1 Fe fyzz 71 -3.288477 1 Fe fxxy Vector 95 Occ=0.000000D+00 E= 3.089389D+00 MO Center= -1.8D-01, -9.7D-15, 1.3D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.550456 1 Fe pz 17 -59.566500 1 Fe pz 82 -6.336210 1 Fe fxxz 87 -6.003023 1 Fe fyyz 89 -6.003020 1 Fe fzzz 14 3.988242 1 Fe pz 23 -3.458070 1 Fe pz 77 -3.461336 1 Fe fyyz 79 -3.461341 1 Fe fzzz 72 -3.288477 1 Fe fxxz Vector 96 Occ=0.000000D+00 E= 3.106154D+00 MO Center= -1.1D-01, 2.4D-14, -6.3D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.196144 1 Fe gxxyz 116 -1.420779 1 Fe gyyyz 118 -1.420779 1 Fe gyzzz 84 0.784200 1 Fe fxyz 147 -0.777648 2 O dyz 94 -0.714183 1 Fe gxxyz 34 0.378158 1 Fe dyz 40 0.363947 1 Fe dyz 74 -0.181090 1 Fe fxyz 46 0.095913 1 Fe dyz Vector 97 Occ=0.000000D+00 E= 3.106155D+00 MO Center= -1.1D-01, 3.0D-14, -9.2D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.598067 1 Fe gxxyy 110 -3.598067 1 Fe gxxzz 115 -0.710392 1 Fe gyyyy 119 0.710392 1 Fe gzzzz 83 0.392101 1 Fe fxyy 85 -0.392101 1 Fe fxzz 146 -0.388824 2 O dyy 148 0.388824 2 O dzz 93 -0.357091 1 Fe gxxyy 95 0.357091 1 Fe gxxzz Vector 98 Occ=0.000000D+00 E= 3.206617D+00 MO Center= -2.5D-01, -9.4D-14, -7.0D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 55.687455 1 Fe px 15 -37.169182 1 Fe px 133 -14.952422 2 O s 80 -9.832833 1 Fe fxxx 83 -8.340142 1 Fe fxyy 85 -8.340142 1 Fe fxzz 129 8.168732 2 O s 12 5.215490 1 Fe px 48 4.391853 1 Fe dxx 134 4.323523 2 O px Vector 99 Occ=0.000000D+00 E= 3.488284D+00 MO Center= 1.6D-01, -1.1D-15, 5.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.307645 1 Fe pz 17 -9.753990 1 Fe pz 112 -3.518380 1 Fe gxyyz 114 -3.518383 1 Fe gxzzz 107 3.274292 1 Fe gxxxz 38 2.705763 1 Fe dxz 32 2.564853 1 Fe dxz 145 1.921256 2 O dxz 132 -1.722056 2 O pz 82 1.553978 1 Fe fxxz Vector 100 Occ=0.000000D+00 E= 3.488284D+00 MO Center= 1.6D-01, 2.2D-14, -8.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.307645 1 Fe py 16 -9.753990 1 Fe py 111 -3.518383 1 Fe gxyyy 113 -3.518380 1 Fe gxyzz 106 3.274292 1 Fe gxxxy 37 2.705763 1 Fe dxy 31 2.564853 1 Fe dxy 144 1.921256 2 O dxy 131 -1.722056 2 O py 81 1.553978 1 Fe fxxy Vector 101 Occ=0.000000D+00 E= 3.995031D+00 MO Center= 3.1D-02, -3.2D-14, -3.1D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 33.242441 1 Fe px 15 -18.963170 1 Fe px 133 -12.492257 2 O s 129 -9.202660 2 O s 30 6.511133 1 Fe dxx 36 6.308464 1 Fe dxx 12 4.883740 1 Fe px 108 -4.823031 1 Fe gxxyy 110 -4.823031 1 Fe gxxzz 48 4.607542 1 Fe dxx Vector 102 Occ=0.000000D+00 E= 4.869267D+00 MO Center= -2.2D-01, -2.9D-15, 2.2D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.991720 1 Fe s 39 7.811236 1 Fe dyy 41 7.811236 1 Fe dzz 36 7.690603 1 Fe dxx 33 7.079593 1 Fe dyy 35 7.079593 1 Fe dzz 30 6.932179 1 Fe dxx 15 6.148854 1 Fe px 48 5.773805 1 Fe dxx 18 -5.411090 1 Fe px Vector 103 Occ=0.000000D+00 E= 4.922524D+00 MO Center= 9.9D-01, 4.8D-14, 3.4D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 6.405918 1 Fe py 16 -5.574268 1 Fe py 127 -1.793158 2 O py 106 1.602541 1 Fe gxxxy 111 -1.433029 1 Fe gxyyy 113 -1.433024 1 Fe gxyzz 123 1.232416 2 O py 37 1.063669 1 Fe dxy 144 1.067968 2 O dxy 31 1.036306 1 Fe dxy Vector 104 Occ=0.000000D+00 E= 4.922524D+00 MO Center= 9.9D-01, 5.2D-15, 3.2D-14, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 6.405918 1 Fe pz 17 -5.574268 1 Fe pz 128 -1.793158 2 O pz 107 1.602541 1 Fe gxxxz 112 -1.433024 1 Fe gxyyz 114 -1.433029 1 Fe gxzzz 124 1.232416 2 O pz 38 1.063669 1 Fe dxz 145 1.067968 2 O dxz 32 1.036306 1 Fe dxz Vector 105 Occ=0.000000D+00 E= 6.316145D+00 MO Center= 7.5D-02, 9.3D-14, 1.4D-13, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.295283 1 Fe gxxxz 112 2.919203 1 Fe gxyyz 114 2.919200 1 Fe gxzzz 17 -2.210200 1 Fe pz 44 1.977144 1 Fe dxz 32 -1.907701 1 Fe dxz 20 1.440558 1 Fe pz 38 -1.325501 1 Fe dxz 72 0.971681 1 Fe fxxz 145 0.925453 2 O dxz Vector 106 Occ=0.000000D+00 E= 6.316145D+00 MO Center= 7.5D-02, 6.0D-14, 1.5D-13, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.295283 1 Fe gxxxy 111 2.919200 1 Fe gxyyy 113 2.919203 1 Fe gxyzz 16 -2.210200 1 Fe py 43 1.977144 1 Fe dxy 31 -1.907701 1 Fe dxy 19 1.440558 1 Fe py 37 -1.325501 1 Fe dxy 71 0.971681 1 Fe fxxy 144 0.925453 2 O dxy Vector 107 Occ=0.000000D+00 E= 6.322737D+00 MO Center= 3.8D-02, -8.5D-14, -1.3D-13, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.327763 1 Fe gxxyz 116 3.136924 1 Fe gyyyz 118 3.136924 1 Fe gyzzz 34 -2.517209 1 Fe dyz 46 1.960993 1 Fe dyz 40 -1.814303 1 Fe dyz 141 0.754072 2 O dyz 52 0.513499 1 Fe dyz 147 -0.427303 2 O dyz 84 0.241563 1 Fe fxyz Vector 108 Occ=0.000000D+00 E= 6.322738D+00 MO Center= 3.8D-02, -1.2D-13, -1.2D-13, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.663892 1 Fe gxxyy 110 -1.663892 1 Fe gxxzz 115 1.568472 1 Fe gyyyy 119 -1.568472 1 Fe gzzzz 33 -1.258623 1 Fe dyy 35 1.258623 1 Fe dzz 45 0.980511 1 Fe dyy 47 -0.980511 1 Fe dzz 39 -0.907150 1 Fe dyy 41 0.907150 1 Fe dzz Vector 109 Occ=0.000000D+00 E= 6.334205D+00 MO Center= 1.1D+00, 3.7D-14, 7.0D-15, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 28.001379 1 Fe px 15 -20.943904 1 Fe px 133 -7.523151 2 O s 129 -6.988000 2 O s 30 4.380951 1 Fe dxx 130 4.016081 2 O px 36 3.716928 1 Fe dxx 126 3.381148 2 O px 70 3.314525 1 Fe fxxx 5 2.977325 1 Fe s Vector 110 Occ=0.000000D+00 E= 6.420188D+00 MO Center= 9.7D-01, 2.1D-15, 1.6D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.826427 2 O dyz 116 -1.470130 1 Fe gyyyz 118 -1.470130 1 Fe gyzzz 34 1.271941 1 Fe dyz 147 -1.034018 2 O dyz 40 1.028635 1 Fe dyz 109 -0.981245 1 Fe gxxyz 46 -0.722455 1 Fe dyz 84 0.581569 1 Fe fxyz 52 -0.182370 1 Fe dyz Vector 111 Occ=0.000000D+00 E= 6.420188D+00 MO Center= 9.7D-01, 3.5D-16, 2.0D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.913214 2 O dyy 142 -0.913214 2 O dzz 115 -0.735066 1 Fe gyyyy 119 0.735066 1 Fe gzzzz 33 0.635976 1 Fe dyy 35 -0.635976 1 Fe dzz 146 -0.517009 2 O dyy 148 0.517009 2 O dzz 39 0.514315 1 Fe dyy 41 -0.514315 1 Fe dzz Vector 112 Occ=0.000000D+00 E= 6.588601D+00 MO Center= -4.7D-02, -2.3D-14, -1.1D-15, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 3.536507 2 O s 30 -3.168574 1 Fe dxx 36 -2.945267 1 Fe dxx 105 2.560188 1 Fe gxxxx 117 -2.256440 1 Fe gyyzz 133 -1.778212 2 O s 130 -1.440509 2 O px 80 -1.432125 1 Fe fxxx 33 1.407000 1 Fe dyy 35 1.407000 1 Fe dzz Vector 113 Occ=0.000000D+00 E= 6.740256D+00 MO Center= 6.3D-01, 2.6D-14, -1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.096900 1 Fe py 19 3.946379 1 Fe py 71 -3.631289 1 Fe fxxy 76 -3.469794 1 Fe fyyy 78 -3.469794 1 Fe fyzz 22 2.946434 1 Fe py 81 -2.921693 1 Fe fxxy 31 -2.336122 1 Fe dxy 86 -2.122135 1 Fe fyyy 88 -2.122135 1 Fe fyzz Vector 114 Occ=0.000000D+00 E= 6.740256D+00 MO Center= 6.3D-01, 2.8D-16, 1.4D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.096900 1 Fe pz 20 3.946379 1 Fe pz 72 -3.631289 1 Fe fxxz 77 -3.469794 1 Fe fyyz 79 -3.469794 1 Fe fzzz 23 2.946434 1 Fe pz 82 -2.921693 1 Fe fxxz 32 -2.336122 1 Fe dxz 87 -2.122135 1 Fe fyyz 89 -2.122135 1 Fe fzzz Vector 115 Occ=0.000000D+00 E= 6.977510D+00 MO Center= 1.5D-01, 6.7D-13, 2.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.407367 1 Fe px 133 -10.121853 2 O s 12 8.720764 1 Fe px 73 -6.501082 1 Fe fxyy 75 -6.501082 1 Fe fxzz 83 -6.036753 1 Fe fxyy 85 -6.036753 1 Fe fxzz 70 -5.659207 1 Fe fxxx 80 -5.208942 1 Fe fxxx 21 4.192170 1 Fe px Vector 116 Occ=0.000000D+00 E= 6.980777D+00 MO Center= 1.1D-01, -4.1D-15, -2.7D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.600841 1 Fe pz 14 8.766085 1 Fe pz 77 -7.292687 1 Fe fyyz 79 -7.292688 1 Fe fzzz 72 -7.161820 1 Fe fxxz 23 6.168807 1 Fe pz 87 -4.470524 1 Fe fyyz 89 -4.470523 1 Fe fzzz 82 -4.062175 1 Fe fxxz 139 -0.916703 2 O dxz Vector 117 Occ=0.000000D+00 E= 6.980777D+00 MO Center= 1.1D-01, -6.4D-13, -1.4D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.600841 1 Fe py 13 8.766085 1 Fe py 76 -7.292688 1 Fe fyyy 78 -7.292687 1 Fe fyzz 71 -7.161820 1 Fe fxxy 22 6.168807 1 Fe py 86 -4.470523 1 Fe fyyy 88 -4.470524 1 Fe fyzz 81 -4.062175 1 Fe fxxy 138 -0.916703 2 O dxy Vector 118 Occ=0.000000D+00 E= 7.376756D+00 MO Center= 2.6D-01, 1.5D-15, -2.6D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 7.963907 1 Fe px 15 7.513273 1 Fe px 70 -6.436498 1 Fe fxxx 73 -5.875821 1 Fe fxyy 75 -5.875821 1 Fe fxzz 133 -5.386094 2 O s 21 4.776296 1 Fe px 18 4.673969 1 Fe px 80 -4.567787 1 Fe fxxx 83 -3.872843 1 Fe fxyy Vector 119 Occ=0.000000D+00 E= 8.446799D+00 MO Center= -1.6D-01, -3.0D-14, -2.3D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.542306 1 Fe fyzz 78 -1.317321 1 Fe fyzz 66 -0.847426 1 Fe fyyy 88 0.518022 1 Fe fyzz 76 0.439101 1 Fe fyyy 67 -0.328816 1 Fe fyyz 86 -0.172675 1 Fe fyyy 77 0.170379 1 Fe fyyz 69 0.109604 1 Fe fzzz 87 -0.067000 1 Fe fyyz Vector 120 Occ=0.000000D+00 E= 8.446799D+00 MO Center= -1.6D-01, -2.9D-14, -2.2D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.542306 1 Fe fyyz 77 -1.317321 1 Fe fyyz 69 -0.847426 1 Fe fzzz 87 0.518022 1 Fe fyyz 79 0.439101 1 Fe fzzz 68 0.328816 1 Fe fyzz 89 -0.172675 1 Fe fzzz 78 -0.170379 1 Fe fyzz 66 -0.109604 1 Fe fyyy 88 0.067000 1 Fe fyzz Vector 121 Occ=0.000000D+00 E= 8.448135D+00 MO Center= -1.6D-01, 3.7D-14, 5.2D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.092871 1 Fe fxyy 65 -2.092871 1 Fe fxzz 73 -1.079128 1 Fe fxyy 75 1.079128 1 Fe fxzz 83 0.428297 1 Fe fxyy 85 -0.428297 1 Fe fxzz Vector 122 Occ=0.000000D+00 E= 8.448142D+00 MO Center= -1.6D-01, 3.5D-14, 5.3D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.185743 1 Fe fxyz 74 -2.158255 1 Fe fxyz 84 0.856599 1 Fe fxyz 94 0.048864 1 Fe gxxyz 141 0.048918 2 O dyz Vector 123 Occ=0.000000D+00 E= 8.614030D+00 MO Center= -1.6D-01, -8.3D-17, 1.5D-14, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.615157 1 Fe fxxz 20 -1.982055 1 Fe pz 17 1.795322 1 Fe pz 72 -1.545224 1 Fe fxxz 82 0.700334 1 Fe fxxz 67 -0.653298 1 Fe fyyz 69 -0.653329 1 Fe fzzz 97 0.512094 1 Fe gxyyz 99 0.512206 1 Fe gxzzz 92 -0.467719 1 Fe gxxxz Vector 124 Occ=0.000000D+00 E= 8.614030D+00 MO Center= -1.6D-01, 4.8D-15, 9.9D-15, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.615157 1 Fe fxxy 19 -1.982055 1 Fe py 16 1.795322 1 Fe py 71 -1.545224 1 Fe fxxy 81 0.700334 1 Fe fxxy 66 -0.653329 1 Fe fyyy 68 -0.653298 1 Fe fyzz 96 0.512206 1 Fe gxyyy 98 0.512094 1 Fe gxyzz 91 -0.467719 1 Fe gxxxy Vector 125 Occ=0.000000D+00 E= 9.180207D+00 MO Center= -1.6D-01, -5.0D-15, -1.4D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.382364 1 Fe gxyzz 113 -3.373312 1 Fe gxyzz 96 -2.460653 1 Fe gxyyy 111 1.124354 1 Fe gxyyy 97 0.026730 1 Fe gxyyz Vector 126 Occ=0.000000D+00 E= 9.180207D+00 MO Center= -1.6D-01, -4.8D-15, -1.4D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.382364 1 Fe gxyyz 112 -3.373312 1 Fe gxyyz 99 -2.460653 1 Fe gxzzz 114 1.124354 1 Fe gxzzz 98 -0.026730 1 Fe gxyzz Vector 127 Occ=0.000000D+00 E= 9.188806D+00 MO Center= -1.6D-01, 7.3D-16, -1.7D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.221485 1 Fe gyyzz 117 -2.388557 1 Fe gyyzz 100 -0.869648 1 Fe gyyyy 104 -0.869648 1 Fe gzzzz 115 0.399210 1 Fe gyyyy 119 0.399210 1 Fe gzzzz 4 0.040022 1 Fe s Vector 128 Occ=0.000000D+00 E= 9.188808D+00 MO Center= -1.6D-01, 6.2D-16, -1.7D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480390 1 Fe gyyyz 103 -3.480390 1 Fe gyzzz 116 -1.593488 1 Fe gyyyz 118 1.593488 1 Fe gyzzz Vector 129 Occ=0.000000D+00 E= 9.250346D+00 MO Center= -1.6D-01, 4.0D-16, -1.2D-14, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.989338 1 Fe gxxyy 95 -3.989338 1 Fe gxxzz 108 -1.954080 1 Fe gxxyy 110 1.954080 1 Fe gxxzz 100 -0.660449 1 Fe gyyyy 104 0.660449 1 Fe gzzzz 115 0.352699 1 Fe gyyyy 119 -0.352699 1 Fe gzzzz 146 0.123009 2 O dyy 148 -0.123009 2 O dzz Vector 130 Occ=0.000000D+00 E= 9.250367D+00 MO Center= -1.6D-01, 1.1D-15, -1.3D-14, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.978662 1 Fe gxxyz 109 -3.908172 1 Fe gxxyz 101 -1.320912 1 Fe gyyyz 103 -1.320912 1 Fe gyzzz 116 0.705376 1 Fe gyyyz 118 0.705376 1 Fe gyzzz 147 0.246015 2 O dyz 84 -0.220246 1 Fe fxyz 34 -0.092468 1 Fe dyz 40 -0.091582 1 Fe dyz Vector 131 Occ=0.000000D+00 E= 9.494542D+00 MO Center= -1.4D-01, -6.5D-16, 6.5D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.987147 1 Fe gxxxz 20 -2.753421 1 Fe pz 97 -2.727889 1 Fe gxyyz 99 -2.728202 1 Fe gxzzz 107 -2.418256 1 Fe gxxxz 17 2.378600 1 Fe pz 112 1.998851 1 Fe gxyyz 114 1.998992 1 Fe gxzzz 32 -0.870162 1 Fe dxz 38 -0.839974 1 Fe dxz Vector 132 Occ=0.000000D+00 E= 9.494542D+00 MO Center= -1.4D-01, -4.2D-15, -2.1D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.987147 1 Fe gxxxy 19 -2.753421 1 Fe py 96 -2.728202 1 Fe gxyyy 98 -2.727889 1 Fe gxyzz 106 -2.418256 1 Fe gxxxy 16 2.378600 1 Fe py 111 1.998992 1 Fe gxyyy 113 1.998851 1 Fe gxyzz 31 -0.870162 1 Fe dxy 37 -0.839974 1 Fe dxy Vector 133 Occ=0.000000D+00 E= 9.585527D+00 MO Center= -1.4D-01, 4.9D-15, -6.5D-15, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.364055 1 Fe gxxyy 95 3.364055 1 Fe gxxzz 108 -2.859411 1 Fe gxxyy 110 -2.859411 1 Fe gxxzz 129 -2.623646 2 O s 133 -2.297538 2 O s 18 2.082404 1 Fe px 30 1.998539 1 Fe dxx 36 1.989962 1 Fe dxx 12 1.496681 1 Fe px Vector 134 Occ=0.000000D+00 E= 9.837819D+00 MO Center= 1.9D-01, -1.9D-15, -1.3D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -23.148303 1 Fe px 15 21.941196 1 Fe px 70 -3.675101 1 Fe fxxx 21 2.714668 1 Fe px 105 -2.684878 1 Fe gxxxx 126 -2.497313 2 O px 125 1.982405 2 O s 63 -1.684042 1 Fe fxyy 65 -1.684042 1 Fe fxzz 143 1.602458 2 O dxx Vector 135 Occ=0.000000D+00 E= 1.090551D+01 MO Center= -1.7D-01, 8.9D-15, 7.7D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 17.842593 1 Fe s 3 8.670175 1 Fe s 48 7.531670 1 Fe dxx 51 7.172207 1 Fe dyy 53 7.172207 1 Fe dzz 93 -6.307101 1 Fe gxxyy 95 -6.307101 1 Fe gxxzz 102 -6.282949 1 Fe gyyzz 108 -5.677922 1 Fe gxxyy 110 -5.677922 1 Fe gxxzz Vector 136 Occ=0.000000D+00 E= 1.743147D+01 MO Center= 1.2D+00, 2.1D-16, 8.3D-17, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 8.121562 2 O s 129 6.974147 2 O s 18 -3.762233 1 Fe px 140 -3.341179 2 O dyy 142 -3.341179 2 O dzz 137 -3.229659 2 O dxx 146 -2.600342 2 O dyy 148 -2.600342 2 O dzz 143 -2.274828 2 O dxx 121 -1.978986 2 O s Vector 137 Occ=0.000000D+00 E= 1.797115D+01 MO Center= -1.7D-01, 3.4D-14, 5.8D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 8.656319 1 Fe pz 14 7.800585 1 Fe pz 19 5.617412 1 Fe py 13 5.062093 1 Fe py 72 -3.715474 1 Fe fxxz 77 -3.716488 1 Fe fyyz 79 -3.716488 1 Fe fzzz 17 -3.491726 1 Fe pz 62 -2.745703 1 Fe fxxz 67 -2.745842 1 Fe fyyz Vector 138 Occ=0.000000D+00 E= 1.797115D+01 MO Center= -1.7D-01, 3.9D-14, -2.3D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 8.656319 1 Fe py 13 7.800585 1 Fe py 20 -5.617412 1 Fe pz 14 -5.062093 1 Fe pz 71 -3.715474 1 Fe fxxy 76 -3.716488 1 Fe fyyy 78 -3.716488 1 Fe fyzz 16 -3.491726 1 Fe py 61 -2.745703 1 Fe fxxy 66 -2.745842 1 Fe fyyy Vector 139 Occ=0.000000D+00 E= 1.811500D+01 MO Center= -1.6D-01, -9.2D-15, -4.3D-15, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.280159 1 Fe px 18 6.531868 1 Fe px 70 -5.148456 1 Fe fxxx 73 -4.755389 1 Fe fxyy 75 -4.755389 1 Fe fxzz 133 -4.143643 2 O s 3 3.390186 1 Fe s 63 -3.365126 1 Fe fxyy 65 -3.365126 1 Fe fxzz 60 -3.262405 1 Fe fxxx Vector 140 Occ=0.000000D+00 E= 1.851223D+01 MO Center= -1.6D-01, 3.9D-15, 1.8D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.003402 1 Fe dyz 46 -14.863030 1 Fe dyz 94 -12.011425 1 Fe gxxyz 101 -12.010199 1 Fe gyyyz 103 -12.010199 1 Fe gyzzz 109 -9.581332 1 Fe gxxyz 116 -9.589473 1 Fe gyyyz 118 -9.589473 1 Fe gyzzz 40 -2.279420 1 Fe dyz 52 -0.665375 1 Fe dyz Vector 141 Occ=0.000000D+00 E= 1.851231D+01 MO Center= -1.6D-01, 6.9D-15, 1.4D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.001696 1 Fe dyy 35 -9.001696 1 Fe dzz 45 -7.431513 1 Fe dyy 47 7.431513 1 Fe dzz 93 -6.005707 1 Fe gxxyy 95 6.005707 1 Fe gxxzz 100 -6.005100 1 Fe gyyyy 104 6.005100 1 Fe gzzzz 108 -4.790665 1 Fe gxxyy 110 4.790665 1 Fe gxxzz Vector 142 Occ=0.000000D+00 E= 1.865925D+01 MO Center= -1.6D-01, -1.4D-15, -8.2D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.291195 1 Fe dxz 44 -14.937431 1 Fe dxz 97 -12.124599 1 Fe gxyyz 99 -12.124606 1 Fe gxzzz 92 -12.027010 1 Fe gxxxz 107 -9.968089 1 Fe gxxxz 112 -9.711360 1 Fe gxyyz 114 -9.711356 1 Fe gxzzz 38 -2.113818 1 Fe dxz 20 -1.520746 1 Fe pz Vector 143 Occ=0.000000D+00 E= 1.865925D+01 MO Center= -1.6D-01, -1.2D-14, -3.1D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.291195 1 Fe dxy 43 -14.937431 1 Fe dxy 96 -12.124606 1 Fe gxyyy 98 -12.124599 1 Fe gxyzz 91 -12.027010 1 Fe gxxxy 106 -9.968089 1 Fe gxxxy 111 -9.711356 1 Fe gxyyy 113 -9.711360 1 Fe gxyzz 37 -2.113818 1 Fe dxy 19 -1.520746 1 Fe py Vector 144 Occ=0.000000D+00 E= 1.887046D+01 MO Center= -2.1D-01, -5.3D-14, -1.1D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 35.802687 1 Fe s 33 -26.679111 1 Fe dyy 35 -26.679111 1 Fe dzz 5 26.373808 1 Fe s 30 -23.560754 1 Fe dxx 6 17.963254 1 Fe s 7 12.441445 1 Fe s 45 11.865037 1 Fe dyy 47 11.865037 1 Fe dzz 4 -10.143068 1 Fe s Vector 145 Occ=0.000000D+00 E= 1.958803D+01 MO Center= -1.1D-01, -1.9D-15, -1.9D-15, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 17.661313 1 Fe dxx 42 -10.434577 1 Fe dxx 90 -7.900752 1 Fe gxxxx 105 -7.401444 1 Fe gxxxx 3 -6.629945 1 Fe s 102 5.701543 1 Fe gyyzz 93 -5.026491 1 Fe gxxyy 95 -5.026491 1 Fe gxxzz 108 -5.031218 1 Fe gxxyy 110 -5.031218 1 Fe gxxzz Vector 146 Occ=0.000000D+00 E= 6.081616D+01 MO Center= -1.7D-01, 1.1D-15, 1.4D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 76.925821 1 Fe s 30 -44.706665 1 Fe dxx 33 -44.085301 1 Fe dyy 35 -44.085301 1 Fe dzz 5 35.593791 1 Fe s 2 29.143802 1 Fe s 4 -25.063100 1 Fe s 6 20.825462 1 Fe s 7 15.873496 1 Fe s 51 12.012067 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.781082D+01 MO Center= 1.2D+00, -4.7D-16, -6.4D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 7.177679 2 O s 125 6.089921 2 O s 18 -4.887663 1 Fe px 121 -4.443598 2 O s 15 2.940246 1 Fe px 120 2.734249 2 O s 140 -2.477739 2 O dyy 142 -2.477739 2 O dzz 146 -2.399690 2 O dyy 148 -2.399690 2 O dzz General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 161 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Fe -0.306257 0.000000 0.000000 0.494364 -0.000000 -0.000000 2 O 2.215673 0.000000 0.000000 -0.494364 0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 14.35 | ---------------------------------------- | WALL | 0.04 | 15.11 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -1338.23124690 7.6D-02 0.49436 0.49436 0.31314 0.54237 777.8 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33455 -0.49436 Restricting large step in mode 1 eval= 5.3D-01 step= 9.3D-01 new= 3.0D-01 Restricting overall step due to uphill motion. alpha= 0.50 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 161 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 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 3.68D-07 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-10 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -1338.2840280874 2.48D-01 4.16D-02 746.7 2 -1338.2886788425 1.33D-02 2.81D-03 777.5 3 -1338.2887055971 2.77D-03 6.89D-04 826.1 4 -1338.2887073141 8.02D-04 2.06D-04 866.7 5 -1338.2887074786 2.53D-04 6.41D-05 902.0 Total DFT energy = -1338.288707478598 One electron energy = -1992.521423947393 Coulomb energy = 640.080880966893 Exchange-Corr. energy = -63.694527129329 Nuclear repulsion energy = 77.846362631231 Numeric. integr. density = 32.999996459402 Total iterative time = 162.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.551100D+02 MO Center= -2.0D-01, -2.7D-18, 5.1D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988381 1 Fe s 2 -0.161711 1 Fe s 3 0.042570 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.995326D+01 MO Center= -2.0D-01, 2.8D-15, 2.5D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.973797 1 Fe s 1 0.177335 1 Fe s 5 0.074706 1 Fe s 4 -0.058537 1 Fe s 3 0.044850 1 Fe s 6 0.042335 1 Fe s 7 0.035913 1 Fe s 33 -0.033785 1 Fe dyy 35 -0.033785 1 Fe dzz 30 -0.032354 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.589371D+01 MO Center= -2.0D-01, 2.1D-16, -2.2D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.997215 1 Fe pz 10 -0.077867 1 Fe py 17 -0.072981 1 Fe pz 20 0.060948 1 Fe pz Vector 4 Occ=1.000000D+00 E=-2.589371D+01 MO Center= -2.0D-01, -2.6D-15, -1.4D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.997215 1 Fe py 11 0.077867 1 Fe pz 16 -0.072981 1 Fe py 19 0.060948 1 Fe py Vector 5 Occ=1.000000D+00 E=-2.587169D+01 MO Center= -2.0D-01, 2.3D-16, 2.1D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000084 1 Fe px 15 -0.075829 1 Fe px 18 0.061893 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.908778D+01 MO Center= 1.2D+00, -4.9D-16, -6.6D-16, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.552929 2 O s 121 0.461631 2 O s 129 0.043355 2 O s 125 0.027197 2 O s Vector 7 Occ=1.000000D+00 E=-3.748394D+00 MO Center= -2.0D-01, 3.6D-14, 5.3D-14, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.841251 1 Fe s 4 -0.233535 1 Fe s 6 -0.088144 1 Fe s 33 0.073563 1 Fe dyy 35 0.073563 1 Fe dzz 5 0.065194 1 Fe s 30 0.058158 1 Fe dxx 2 -0.049517 1 Fe s 48 0.047375 1 Fe dxx 51 0.041271 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.570188D+00 MO Center= -2.0D-01, 1.7D-14, -5.6D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.002361 1 Fe pz 20 0.223874 1 Fe pz 17 -0.218760 1 Fe pz 13 -0.091309 1 Fe py 23 -0.033313 1 Fe pz Vector 9 Occ=1.000000D+00 E=-2.570188D+00 MO Center= -2.0D-01, -7.0D-14, 9.3D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.002361 1 Fe py 19 0.223874 1 Fe py 16 -0.218760 1 Fe py 14 0.091309 1 Fe pz 22 -0.033313 1 Fe py Vector 10 Occ=1.000000D+00 E=-2.551324D+00 MO Center= -1.9D-01, 3.6D-14, 3.6D-14, r^2= 2.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.983562 1 Fe px 15 -0.189798 1 Fe px 18 0.169300 1 Fe px 125 0.033683 2 O s 21 -0.032463 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.178146D+00 MO Center= 1.0D+00, -1.5D-13, -1.1D-13, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.593188 2 O s 129 0.351375 2 O s 30 0.210946 1 Fe dxx 121 -0.193667 2 O s 12 -0.177111 1 Fe px 120 -0.126780 2 O s 3 -0.115358 1 Fe s 33 -0.079207 1 Fe dyy 35 -0.079207 1 Fe dzz 126 -0.068451 2 O px Vector 12 Occ=1.000000D+00 E=-7.196107D-01 MO Center= 3.8D-01, 3.5D-14, -2.5D-13, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.219598 1 Fe dxz 128 0.281492 2 O pz 132 0.195207 2 O pz 124 0.191724 2 O pz 20 0.117609 1 Fe pz 31 -0.091500 1 Fe dxy 17 -0.075580 1 Fe pz 50 0.057947 1 Fe dxz 107 0.051590 1 Fe gxxxz 14 -0.044339 1 Fe pz Vector 13 Occ=1.000000D+00 E=-7.196107D-01 MO Center= 3.8D-01, -1.8D-13, -4.2D-16, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.219598 1 Fe dxy 127 0.281492 2 O py 131 0.195207 2 O py 123 0.191724 2 O py 19 0.117609 1 Fe py 32 0.091500 1 Fe dxz 16 -0.075580 1 Fe py 49 0.057947 1 Fe dxy 106 0.051590 1 Fe gxxxy 13 -0.044339 1 Fe py Vector 14 Occ=1.000000D+00 E=-7.141668D-01 MO Center= 6.2D-01, 5.6D-13, 5.5D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.707247 1 Fe dxx 33 -0.319932 1 Fe dyy 35 -0.319932 1 Fe dzz 126 -0.299382 2 O px 129 -0.233220 2 O s 122 -0.217752 2 O px 125 -0.176160 2 O s 130 -0.150540 2 O px 18 0.140650 1 Fe px 15 -0.132091 1 Fe px Vector 15 Occ=1.000000D+00 E=-6.625849D-01 MO Center= -2.0D-01, -4.4D-14, -3.7D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.670594 1 Fe dyz 52 0.071484 1 Fe dyz 46 0.043242 1 Fe dyz 40 -0.037432 1 Fe dyz 109 0.034048 1 Fe gxxyz 116 0.030689 1 Fe gyyyz 118 0.030689 1 Fe gyzzz Vector 16 Occ=1.000000D+00 E=-6.625845D-01 MO Center= -2.0D-01, -3.8D-14, -4.0D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.835296 1 Fe dyy 35 -0.835296 1 Fe dzz 51 0.035743 1 Fe dyy 53 -0.035743 1 Fe dzz Vector 17 Occ=1.000000D+00 E=-5.230464D-01 MO Center= 5.0D-01, 3.4D-14, -9.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.134836 1 Fe dxz 128 -0.355763 2 O pz 132 -0.308956 2 O pz 124 -0.241649 2 O pz 20 -0.220222 1 Fe pz 17 0.071687 1 Fe pz 14 0.063527 1 Fe pz 50 0.057002 1 Fe dxz 38 -0.056537 1 Fe dxz 82 -0.051512 1 Fe fxxz Vector 18 Occ=1.000000D+00 E=-5.230464D-01 MO Center= 5.0D-01, 2.8D-13, 2.5D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.134836 1 Fe dxy 127 -0.355763 2 O py 131 -0.308956 2 O py 123 -0.241649 2 O py 19 -0.220222 1 Fe py 16 0.071687 1 Fe py 13 0.063527 1 Fe py 49 0.057002 1 Fe dxy 37 -0.056537 1 Fe dxy 81 -0.051512 1 Fe fxxy Vector 19 Occ=1.000000D+00 E=-5.090402D-01 MO Center= 2.3D-01, 3.5D-13, 1.1D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.379016 1 Fe dxx 33 -0.313505 1 Fe dyy 35 -0.313505 1 Fe dzz 18 -0.259735 1 Fe px 126 0.247930 2 O px 4 -0.246671 1 Fe s 3 0.210706 1 Fe s 5 -0.199862 1 Fe s 130 0.178309 2 O px 122 0.173523 2 O px Vector 20 Occ=0.000000D+00 E=-3.798754D-01 MO Center= -6.6D-01, -1.7D-13, 1.1D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.368753 1 Fe dxx 18 0.339066 1 Fe px 126 -0.219472 2 O px 5 -0.208615 1 Fe s 4 -0.201458 1 Fe s 130 -0.180077 2 O px 15 0.170345 1 Fe px 33 0.163452 1 Fe dyy 35 0.163452 1 Fe dzz 7 -0.156374 1 Fe s Vector 21 Occ=0.000000D+00 E=-2.542410D-01 MO Center= -3.8D-01, -2.7D-15, 5.0D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.992769 1 Fe pz 26 0.318045 1 Fe pz 32 0.241656 1 Fe dxz 132 -0.165371 2 O pz 128 -0.159590 2 O pz 20 -0.131508 1 Fe pz 50 -0.108312 1 Fe dxz 124 -0.107714 2 O pz 136 -0.095075 2 O pz 38 -0.079339 1 Fe dxz Vector 22 Occ=0.000000D+00 E=-2.542410D-01 MO Center= -3.8D-01, -1.5D-13, 1.0D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992769 1 Fe py 25 0.318045 1 Fe py 31 0.241656 1 Fe dxy 131 -0.165371 2 O py 127 -0.159590 2 O py 19 -0.131508 1 Fe py 49 -0.108312 1 Fe dxy 123 -0.107714 2 O py 135 -0.095075 2 O py 37 -0.079339 1 Fe dxy Vector 23 Occ=0.000000D+00 E=-1.603544D-01 MO Center= 5.1D-01, -1.5D-12, -1.4D-12, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.849032 1 Fe px 24 0.575388 1 Fe px 7 0.536147 1 Fe s 18 -0.436191 1 Fe px 129 -0.251709 2 O s 30 0.207544 1 Fe dxx 125 -0.189081 2 O s 48 -0.127878 1 Fe dxx 8 0.124522 1 Fe s 54 -0.109206 1 Fe dxx Vector 24 Occ=0.000000D+00 E=-1.176038D-01 MO Center= -2.1D+00, 4.7D-12, 1.6D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.726119 1 Fe s 5 -0.387754 1 Fe s 24 -0.375816 1 Fe px 7 0.361358 1 Fe s 6 0.257965 1 Fe s 15 0.252828 1 Fe px 27 -0.240601 1 Fe px 4 -0.234838 1 Fe s 30 -0.098285 1 Fe dxx 133 -0.095645 2 O s Vector 25 Occ=0.000000D+00 E=-9.686979D-02 MO Center= -2.0D-01, 1.8D-12, -1.7D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.611321 1 Fe dyy 59 -0.611321 1 Fe dzz 51 0.340095 1 Fe dyy 53 -0.340095 1 Fe dzz 33 -0.111733 1 Fe dyy 35 0.111733 1 Fe dzz 39 0.054263 1 Fe dyy 41 -0.054263 1 Fe dzz Vector 26 Occ=0.000000D+00 E=-9.686967D-02 MO Center= -2.0D-01, 1.8D-12, -1.8D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.222648 1 Fe dyz 52 0.680181 1 Fe dyz 34 -0.223465 1 Fe dyz 40 0.108525 1 Fe dyz 147 0.025310 2 O dyz Vector 27 Occ=0.000000D+00 E=-8.654682D-02 MO Center= 1.1D+00, 5.9D-14, -1.9D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.846388 1 Fe dxz 29 0.634294 1 Fe pz 17 -0.468108 1 Fe pz 50 0.396876 1 Fe dxz 26 0.264273 1 Fe pz 32 -0.111409 1 Fe dxz 20 0.096880 1 Fe pz 82 -0.057843 1 Fe fxxz 128 -0.050868 2 O pz 14 -0.037676 1 Fe pz Vector 28 Occ=0.000000D+00 E=-8.654682D-02 MO Center= 1.1D+00, -3.9D-12, 2.0D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.846388 1 Fe dxy 28 0.634294 1 Fe py 16 -0.468108 1 Fe py 49 0.396876 1 Fe dxy 25 0.264273 1 Fe py 31 -0.111409 1 Fe dxy 19 0.096880 1 Fe py 81 -0.057843 1 Fe fxxy 127 -0.050868 2 O py 13 -0.037676 1 Fe py Vector 29 Occ=0.000000D+00 E=-7.832472D-02 MO Center= -1.6D+00, -1.3D-12, -5.9D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.238165 1 Fe dxz 17 0.963504 1 Fe pz 29 -0.669603 1 Fe pz 50 0.468067 1 Fe dxz 20 -0.379872 1 Fe pz 136 -0.252408 2 O pz 14 0.102277 1 Fe pz 132 -0.099640 2 O pz 128 -0.093896 2 O pz 82 -0.091697 1 Fe fxxz Vector 30 Occ=0.000000D+00 E=-7.832472D-02 MO Center= -1.6D+00, -8.5D-12, -2.9D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.238165 1 Fe dxy 16 0.963504 1 Fe py 28 -0.669603 1 Fe py 49 0.468067 1 Fe dxy 19 -0.379872 1 Fe py 135 -0.252408 2 O py 13 0.102277 1 Fe py 131 -0.099640 2 O py 127 -0.093896 2 O py 81 -0.091697 1 Fe fxxy Vector 31 Occ=0.000000D+00 E=-7.579866D-02 MO Center= 1.7D+00, 4.5D-12, 5.3D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.650299 1 Fe dxx 8 0.579376 1 Fe s 57 -0.514461 1 Fe dyy 59 -0.514461 1 Fe dzz 27 0.460750 1 Fe px 129 -0.378433 2 O s 18 0.301898 1 Fe px 133 -0.281954 2 O s 15 -0.255655 1 Fe px 48 0.234022 1 Fe dxx Vector 32 Occ=0.000000D+00 E=-4.970470D-02 MO Center= 9.2D-01, -2.5D-12, -9.6D-13, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.002575 1 Fe s 54 -1.121230 1 Fe dxx 27 1.075352 1 Fe px 24 -1.052164 1 Fe px 7 -0.819529 1 Fe s 15 -0.416221 1 Fe px 133 0.391871 2 O s 129 0.289727 2 O s 134 0.281533 2 O px 48 -0.245211 1 Fe dxx Vector 33 Occ=0.000000D+00 E=-3.938412D-02 MO Center= -3.1D+00, -1.3D-12, -8.8D-13, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.415726 1 Fe s 133 -1.888764 2 O s 15 1.779015 1 Fe px 57 -1.767846 1 Fe dyy 59 -1.767846 1 Fe dzz 54 -1.588593 1 Fe dxx 18 -1.145563 1 Fe px 24 1.146345 1 Fe px 27 -0.858495 1 Fe px 5 0.745943 1 Fe s Vector 34 Occ=0.000000D+00 E=-2.040231D-04 MO Center= -1.1D-01, 4.6D-12, -6.4D-13, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.567564 1 Fe py 25 -2.294269 1 Fe py 28 1.429551 1 Fe py 19 -0.734631 1 Fe py 13 0.431245 1 Fe py 55 0.316452 1 Fe dxy 86 -0.291851 1 Fe fyyy 88 -0.291849 1 Fe fyzz 81 -0.284590 1 Fe fxxy 17 -0.213742 1 Fe pz Vector 35 Occ=0.000000D+00 E=-2.040231D-04 MO Center= -1.1D-01, 5.5D-14, 4.4D-12, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.567564 1 Fe pz 26 -2.294269 1 Fe pz 29 1.429551 1 Fe pz 20 -0.734631 1 Fe pz 14 0.431245 1 Fe pz 56 0.316452 1 Fe dxz 87 -0.291849 1 Fe fyyz 89 -0.291851 1 Fe fzzz 82 -0.284590 1 Fe fxxz 16 0.213742 1 Fe py Vector 36 Occ=0.000000D+00 E= 3.851115D-02 MO Center= 9.3D-01, 1.3D-12, 6.5D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 3.434023 1 Fe s 8 2.889276 1 Fe s 57 -2.199923 1 Fe dyy 59 -2.199923 1 Fe dzz 24 -1.744728 1 Fe px 48 -1.545099 1 Fe dxx 15 1.365051 1 Fe px 54 -1.360112 1 Fe dxx 5 -0.998928 1 Fe s 27 0.891257 1 Fe px Vector 37 Occ=0.000000D+00 E= 4.466352D-02 MO Center= -2.0D-01, 2.4D-13, 2.6D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.030500 1 Fe dyy 53 -1.030500 1 Fe dzz 57 -0.892134 1 Fe dyy 59 0.892134 1 Fe dzz 33 -0.255723 1 Fe dyy 35 0.255723 1 Fe dzz 108 0.043592 1 Fe gxxyy 110 -0.043592 1 Fe gxxzz 115 0.043091 1 Fe gyyyy 119 -0.043091 1 Fe gzzzz Vector 38 Occ=0.000000D+00 E= 4.466441D-02 MO Center= -2.0D-01, 2.5D-13, 2.7D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.061000 1 Fe dyz 58 -1.784262 1 Fe dyz 34 -0.511442 1 Fe dyz 109 0.087181 1 Fe gxxyz 116 0.086180 1 Fe gyyyz 118 0.086180 1 Fe gyzzz 147 0.038967 2 O dyz 40 -0.025093 1 Fe dyz Vector 39 Occ=0.000000D+00 E= 6.720524D-02 MO Center= -2.3D-01, -5.4D-13, -8.5D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.264577 1 Fe s 8 3.221899 1 Fe s 54 -2.841172 1 Fe dxx 57 -2.853502 1 Fe dyy 59 -2.853502 1 Fe dzz 133 -2.808560 2 O s 51 -2.151233 1 Fe dyy 53 -2.151233 1 Fe dzz 129 -1.973924 2 O s 15 1.953203 1 Fe px Vector 40 Occ=0.000000D+00 E= 7.150211D-02 MO Center= -2.2D-01, -2.2D-14, 6.4D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.566451 1 Fe dxz 56 -1.571851 1 Fe dxz 17 1.185074 1 Fe pz 20 -0.630432 1 Fe pz 32 -0.443951 1 Fe dxz 132 -0.345290 2 O pz 26 -0.207054 1 Fe pz 136 -0.193913 2 O pz 14 0.145545 1 Fe pz 82 -0.098206 1 Fe fxxz Vector 41 Occ=0.000000D+00 E= 7.150211D-02 MO Center= -2.2D-01, 5.8D-14, 1.1D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.566451 1 Fe dxy 55 -1.571851 1 Fe dxy 16 1.185074 1 Fe py 19 -0.630432 1 Fe py 31 -0.443951 1 Fe dxy 131 -0.345290 2 O py 25 -0.207054 1 Fe py 135 -0.193913 2 O py 13 0.145545 1 Fe py 81 -0.098206 1 Fe fxxy Vector 42 Occ=0.000000D+00 E= 8.181733D-02 MO Center= 4.5D-01, -6.8D-12, -4.7D-12, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 8.895109 1 Fe px 7 8.047550 1 Fe s 133 -6.875016 2 O s 18 -6.247951 1 Fe px 134 4.170307 2 O px 8 3.918338 1 Fe s 54 -3.903519 1 Fe dxx 57 -3.135106 1 Fe dyy 59 -3.135106 1 Fe dzz 5 1.882027 1 Fe s Vector 43 Occ=0.000000D+00 E= 8.293774D-02 MO Center= 1.1D+00, -3.6D-13, 4.9D-12, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.369343 1 Fe pz 136 -3.231467 2 O pz 50 2.036863 1 Fe dxz 20 -2.009526 1 Fe pz 26 1.543620 1 Fe pz 56 1.132112 1 Fe dxz 32 -0.482455 1 Fe dxz 14 0.429768 1 Fe pz 82 -0.333146 1 Fe fxxz 29 -0.331407 1 Fe pz Vector 44 Occ=0.000000D+00 E= 8.293774D-02 MO Center= 1.1D+00, 6.5D-12, -7.5D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.369343 1 Fe py 135 -3.231467 2 O py 49 2.036863 1 Fe dxy 19 -2.009526 1 Fe py 25 1.543620 1 Fe py 55 1.132112 1 Fe dxy 31 -0.482455 1 Fe dxy 13 0.429768 1 Fe py 81 -0.333146 1 Fe fxxy 28 -0.331407 1 Fe py Vector 45 Occ=0.000000D+00 E= 1.249473D-01 MO Center= 4.5D-01, 5.8D-14, 2.8D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 5.937768 2 O s 7 -4.401401 1 Fe s 24 -2.830016 1 Fe px 129 -2.475723 2 O s 57 1.402654 1 Fe dyy 59 1.402654 1 Fe dzz 15 0.823734 1 Fe px 18 -0.792175 1 Fe px 27 0.687148 1 Fe px 8 -0.533278 1 Fe s Vector 46 Occ=0.000000D+00 E= 3.077353D-01 MO Center= -6.5D-01, 1.8D-12, 7.2D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 21.548678 1 Fe s 15 18.137211 1 Fe px 133 -13.430187 2 O s 18 -10.210504 1 Fe px 5 5.345622 1 Fe s 57 -5.300398 1 Fe dyy 59 -5.300398 1 Fe dzz 54 -5.265210 1 Fe dxx 51 -5.096080 1 Fe dyy 53 -5.096080 1 Fe dzz Vector 47 Occ=0.000000D+00 E= 3.207022D-01 MO Center= -2.0D-01, -4.2D-14, -4.0D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 9.610115 1 Fe pz 20 -4.378557 1 Fe pz 82 -2.393031 1 Fe fxxz 87 -2.340457 1 Fe fyyz 89 -2.340439 1 Fe fzzz 26 -2.016857 1 Fe pz 14 1.797462 1 Fe pz 29 0.654008 1 Fe pz 77 -0.611164 1 Fe fyyz 79 -0.611166 1 Fe fzzz Vector 48 Occ=0.000000D+00 E= 3.207022D-01 MO Center= -2.0D-01, -1.6D-12, 4.3D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.610115 1 Fe py 19 -4.378557 1 Fe py 81 -2.393031 1 Fe fxxy 86 -2.340439 1 Fe fyyy 88 -2.340457 1 Fe fyzz 25 -2.016857 1 Fe py 13 1.797462 1 Fe py 28 0.654008 1 Fe py 76 -0.611166 1 Fe fyyy 78 -0.611164 1 Fe fyzz Vector 49 Occ=0.000000D+00 E= 3.534017D-01 MO Center= 2.2D-01, 5.2D-14, 2.0D-13, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 18.923310 1 Fe px 133 -15.908196 2 O s 18 -14.055699 1 Fe px 5 7.102580 1 Fe s 48 5.513676 1 Fe dxx 134 5.144369 2 O px 4 4.263373 1 Fe s 6 -4.129187 1 Fe s 3 3.872008 1 Fe s 7 -2.997107 1 Fe s Vector 50 Occ=0.000000D+00 E= 4.624778D-01 MO Center= -8.8D-02, -1.8D-14, -2.4D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.722090 1 Fe fxyz 147 0.212391 2 O dyz 40 0.169221 1 Fe dyz 52 -0.148171 1 Fe dyz 34 0.127267 1 Fe dyz 74 -0.120933 1 Fe fxyz 64 0.082516 1 Fe fxyz 116 -0.068011 1 Fe gyyyz 118 -0.068011 1 Fe gyzzz 58 0.055385 1 Fe dyz Vector 51 Occ=0.000000D+00 E= 4.624785D-01 MO Center= -8.8D-02, -1.9D-14, -1.3D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.861042 1 Fe fxyy 85 -1.861042 1 Fe fxzz 146 0.106196 2 O dyy 148 -0.106196 2 O dzz 39 0.084648 1 Fe dyy 41 -0.084648 1 Fe dzz 51 -0.074106 1 Fe dyy 53 0.074106 1 Fe dzz 33 0.063665 1 Fe dyy 35 -0.063665 1 Fe dzz Vector 52 Occ=0.000000D+00 E= 5.013472D-01 MO Center= 3.6D-01, 1.2D-13, -3.6D-14, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 33.429711 1 Fe px 18 -24.607804 1 Fe px 133 -16.072840 2 O s 134 6.500444 2 O px 129 5.343714 2 O s 5 5.223304 1 Fe s 80 -4.109003 1 Fe fxxx 48 3.978226 1 Fe dxx 4 3.437511 1 Fe s 3 3.140249 1 Fe s Vector 53 Occ=0.000000D+00 E= 5.017989D-01 MO Center= -2.0D-01, -5.3D-14, 4.9D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.709930 1 Fe fyyz 88 -1.694314 1 Fe fyzz 89 -0.570000 1 Fe fzzz 86 0.564794 1 Fe fyyy 77 -0.051267 1 Fe fyyz 78 0.050799 1 Fe fyzz 67 0.037466 1 Fe fyyz 68 -0.037123 1 Fe fyzz Vector 54 Occ=0.000000D+00 E= 5.017989D-01 MO Center= -2.0D-01, -5.6D-14, 4.8D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.709930 1 Fe fyzz 87 1.694314 1 Fe fyyz 86 -0.570000 1 Fe fyyy 89 -0.564794 1 Fe fzzz 78 -0.051267 1 Fe fyzz 77 -0.050799 1 Fe fyyz 68 0.037466 1 Fe fyzz 67 0.037123 1 Fe fyyz Vector 55 Occ=0.000000D+00 E= 5.812697D-01 MO Center= -2.3D-01, 9.3D-14, -8.4D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.099062 1 Fe dyz 34 3.083881 1 Fe dyz 52 -2.193260 1 Fe dyz 116 -1.381158 1 Fe gyyyz 118 -1.381158 1 Fe gyzzz 109 -1.360606 1 Fe gxxyz 46 0.838291 1 Fe dyz 58 0.777461 1 Fe dyz 94 -0.366225 1 Fe gxxyz 101 -0.365686 1 Fe gyyyz Vector 56 Occ=0.000000D+00 E= 5.812736D-01 MO Center= -2.3D-01, 9.2D-14, -9.2D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.049524 1 Fe dyy 41 -2.049524 1 Fe dzz 33 1.541930 1 Fe dyy 35 -1.541930 1 Fe dzz 51 -1.096625 1 Fe dyy 53 1.096625 1 Fe dzz 115 -0.690571 1 Fe gyyyy 119 0.690571 1 Fe gzzzz 108 -0.680296 1 Fe gxxyy 110 0.680296 1 Fe gxxzz Vector 57 Occ=0.000000D+00 E= 6.136700D-01 MO Center= -4.6D-01, -1.4D-14, -6.5D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.790779 1 Fe dxz 50 -2.875422 1 Fe dxz 32 2.841783 1 Fe dxz 17 -2.392051 1 Fe pz 20 1.728493 1 Fe pz 107 -1.324787 1 Fe gxxxz 112 -1.251260 1 Fe gxyyz 114 -1.251260 1 Fe gxzzz 82 -1.122344 1 Fe fxxz 136 0.963490 2 O pz Vector 58 Occ=0.000000D+00 E= 6.136700D-01 MO Center= -4.6D-01, -1.9D-13, -3.5D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.790779 1 Fe dxy 49 -2.875422 1 Fe dxy 31 2.841783 1 Fe dxy 16 -2.392051 1 Fe py 19 1.728493 1 Fe py 106 -1.324787 1 Fe gxxxy 111 -1.251260 1 Fe gxyyy 113 -1.251260 1 Fe gxyzz 81 -1.122344 1 Fe fxxy 135 0.963490 2 O py Vector 59 Occ=0.000000D+00 E= 6.957152D-01 MO Center= 1.8D-01, 1.9D-14, -8.2D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.212154 1 Fe fxxz 38 2.416566 1 Fe dxz 32 1.932864 1 Fe dxz 132 -1.459650 2 O pz 87 -0.843997 1 Fe fyyz 89 -0.844005 1 Fe fzzz 112 -0.805048 1 Fe gxyyz 114 -0.805048 1 Fe gxzzz 107 -0.696770 1 Fe gxxxz 44 0.540156 1 Fe dxz Vector 60 Occ=0.000000D+00 E= 6.957152D-01 MO Center= 1.8D-01, -1.0D-13, -3.5D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.212154 1 Fe fxxy 37 2.416566 1 Fe dxy 31 1.932864 1 Fe dxy 131 -1.459650 2 O py 86 -0.844005 1 Fe fyyy 88 -0.843997 1 Fe fyzz 111 -0.805048 1 Fe gxyyy 113 -0.805048 1 Fe gxyzz 106 -0.696770 1 Fe gxxxy 43 0.540156 1 Fe dxy Vector 61 Occ=0.000000D+00 E= 7.327051D-01 MO Center= 7.4D-01, 4.7D-14, 6.5D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.900214 1 Fe px 18 -20.060926 1 Fe px 5 6.228869 1 Fe s 36 -6.079962 1 Fe dxx 7 5.869536 1 Fe s 133 -5.689425 2 O s 30 -5.094606 1 Fe dxx 4 3.770883 1 Fe s 6 -3.501878 1 Fe s 39 -3.253141 1 Fe dyy Vector 62 Occ=0.000000D+00 E= 7.964106D-01 MO Center= 6.0D-01, -8.7D-12, -6.6D-12, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 12.291652 2 O s 5 -6.336604 1 Fe s 18 -3.874434 1 Fe px 6 3.835556 1 Fe s 39 3.309343 1 Fe dyy 41 3.309343 1 Fe dzz 4 -3.151803 1 Fe s 125 -3.130488 2 O s 130 -3.035971 2 O px 33 2.437356 1 Fe dyy Vector 63 Occ=0.000000D+00 E= 7.996532D-01 MO Center= 1.3D+00, 1.2D-15, 6.4D-12, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 2.205088 2 O pz 20 -1.936942 1 Fe pz 17 1.875043 1 Fe pz 136 -1.846142 2 O pz 38 -0.844123 1 Fe dxz 26 0.792661 1 Fe pz 128 -0.790873 2 O pz 32 -0.784645 1 Fe dxz 56 0.717200 1 Fe dxz 112 0.318386 1 Fe gxyyz Vector 64 Occ=0.000000D+00 E= 7.996532D-01 MO Center= 1.3D+00, 7.9D-12, 1.2D-14, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.205088 2 O py 19 -1.936942 1 Fe py 16 1.875043 1 Fe py 135 -1.846142 2 O py 37 -0.844123 1 Fe dxy 25 0.792661 1 Fe py 127 -0.790873 2 O py 31 -0.784645 1 Fe dxy 55 0.717200 1 Fe dxy 111 0.318385 1 Fe gxyyy Vector 65 Occ=0.000000D+00 E= 8.337369D-01 MO Center= 6.5D-01, 5.1D-13, 5.8D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -17.346775 2 O s 15 15.916648 1 Fe px 7 14.841497 1 Fe s 5 13.927169 1 Fe s 6 -8.458072 1 Fe s 4 8.276460 1 Fe s 39 -7.846218 1 Fe dyy 41 -7.846218 1 Fe dzz 33 -6.024013 1 Fe dyy 35 -6.024013 1 Fe dzz Vector 66 Occ=0.000000D+00 E= 9.588021D-01 MO Center= 5.0D-02, 4.4D-13, -4.6D-13, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 55.556119 1 Fe px 18 -40.916859 1 Fe px 133 -29.853893 2 O s 48 14.168424 1 Fe dxx 7 -11.342020 1 Fe s 134 8.675159 2 O px 51 7.644620 1 Fe dyy 53 7.644620 1 Fe dzz 3 5.610808 1 Fe s 12 4.894353 1 Fe px Vector 67 Occ=0.000000D+00 E= 1.169720D+00 MO Center= -1.9D-01, 8.1D-15, 4.3D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 31.928006 1 Fe pz 17 -22.562634 1 Fe pz 82 -5.608833 1 Fe fxxz 87 -5.242446 1 Fe fyyz 89 -5.242444 1 Fe fzzz 14 2.366719 1 Fe pz 23 -1.453658 1 Fe pz 19 -1.311954 1 Fe py 26 -1.165933 1 Fe pz 77 -1.137821 1 Fe fyyz Vector 68 Occ=0.000000D+00 E= 1.169720D+00 MO Center= -1.9D-01, -5.7D-14, 4.7D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 31.928006 1 Fe py 16 -22.562634 1 Fe py 81 -5.608833 1 Fe fxxy 86 -5.242444 1 Fe fyyy 88 -5.242446 1 Fe fyzz 13 2.366719 1 Fe py 22 -1.453658 1 Fe py 20 1.311954 1 Fe pz 25 -1.165933 1 Fe py 76 -1.137820 1 Fe fyyy Vector 69 Occ=0.000000D+00 E= 1.305976D+00 MO Center= 9.9D-01, -2.9D-14, -2.5D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.995298 1 Fe fxyy 85 -0.995298 1 Fe fxzz 146 -0.911823 2 O dyy 148 0.911823 2 O dzz 108 -0.362918 1 Fe gxxyy 110 0.362918 1 Fe gxxzz 39 0.321015 1 Fe dyy 41 -0.321015 1 Fe dzz 33 0.256525 1 Fe dyy 35 -0.256525 1 Fe dzz Vector 70 Occ=0.000000D+00 E= 1.305976D+00 MO Center= 9.9D-01, -3.0D-14, -2.4D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.990595 1 Fe fxyz 147 -1.823646 2 O dyz 109 -0.725833 1 Fe gxxyz 40 0.642028 1 Fe dyz 34 0.513046 1 Fe dyz 46 0.151754 1 Fe dyz 116 -0.086893 1 Fe gyyyz 118 -0.086893 1 Fe gyzzz 74 -0.083646 1 Fe fxyz 101 -0.053667 1 Fe gyyyz Vector 71 Occ=0.000000D+00 E= 1.325125D+00 MO Center= 3.0D-02, -4.5D-14, -3.7D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 14.201447 2 O s 15 -12.895097 1 Fe px 129 -12.424509 2 O s 80 9.881622 1 Fe fxxx 36 6.754041 1 Fe dxx 30 6.322042 1 Fe dxx 83 5.674029 1 Fe fxyy 85 5.674029 1 Fe fxzz 130 5.083449 2 O px 134 -4.810678 2 O px Vector 72 Occ=0.000000D+00 E= 1.452614D+00 MO Center= 4.1D-01, -2.2D-14, 7.5D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -20.934729 2 O s 15 20.123848 1 Fe px 5 9.356188 1 Fe s 48 6.805782 1 Fe dxx 134 6.217151 2 O px 4 5.956769 1 Fe s 6 -5.750977 1 Fe s 129 -5.771668 2 O s 12 5.424649 1 Fe px 83 -5.244838 1 Fe fxyy Vector 73 Occ=0.000000D+00 E= 1.717202D+00 MO Center= 7.1D-01, 3.0D-15, -2.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 6.994351 1 Fe pz 17 -5.763258 1 Fe pz 32 3.798409 1 Fe dxz 38 3.758795 1 Fe dxz 82 2.675191 1 Fe fxxz 145 2.189544 2 O dxz 132 -1.908211 2 O pz 107 -1.503144 1 Fe gxxxz 112 -1.456935 1 Fe gxyyz 114 -1.456935 1 Fe gxzzz Vector 74 Occ=0.000000D+00 E= 1.717202D+00 MO Center= 7.1D-01, 1.2D-14, 2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 6.994351 1 Fe py 16 -5.763258 1 Fe py 31 3.798409 1 Fe dxy 37 3.758795 1 Fe dxy 81 2.675191 1 Fe fxxy 144 2.189544 2 O dxy 131 -1.908211 2 O py 106 -1.503144 1 Fe gxxxy 111 -1.456935 1 Fe gxyyy 113 -1.456935 1 Fe gxyzz Vector 75 Occ=0.000000D+00 E= 1.985533D+00 MO Center= -3.8D-02, 8.2D-14, -1.1D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -13.120501 1 Fe dxx 30 -12.587100 1 Fe dxx 133 12.607759 2 O s 7 12.382438 1 Fe s 39 -9.571358 1 Fe dyy 41 -9.571358 1 Fe dzz 48 -9.175100 1 Fe dxx 33 -9.092366 1 Fe dyy 35 -9.092366 1 Fe dzz 5 9.014834 1 Fe s Vector 76 Occ=0.000000D+00 E= 2.088574D+00 MO Center= -2.4D-01, -8.7D-14, 1.1D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.142474 1 Fe dyz 40 3.875333 1 Fe dyz 109 -3.730485 1 Fe gxxyz 116 -3.631567 1 Fe gyyyz 118 -3.631567 1 Fe gyzzz 52 -1.186779 1 Fe dyz 46 0.875859 1 Fe dyz 101 -0.661198 1 Fe gyyyz 103 -0.661198 1 Fe gyzzz 94 -0.649255 1 Fe gxxyz Vector 77 Occ=0.000000D+00 E= 2.088580D+00 MO Center= -2.4D-01, -9.4D-14, 1.2D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.571246 1 Fe dyy 35 -2.571246 1 Fe dzz 39 1.937672 1 Fe dyy 41 -1.937672 1 Fe dzz 108 -1.865247 1 Fe gxxyy 110 1.865247 1 Fe gxxzz 115 -1.815787 1 Fe gyyyy 119 1.815787 1 Fe gzzzz 51 -0.593393 1 Fe dyy 53 0.593393 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.129698D+00 MO Center= -3.1D-01, -1.0D-13, 4.8D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.828247 1 Fe dxy 37 3.611956 1 Fe dxy 106 -3.600874 1 Fe gxxxy 111 -3.507190 1 Fe gxyyy 113 -3.507199 1 Fe gxyzz 49 -1.485953 1 Fe dxy 43 0.824052 1 Fe dxy 96 -0.629014 1 Fe gxyyy 98 -0.629014 1 Fe gxyzz 91 -0.606891 1 Fe gxxxy Vector 79 Occ=0.000000D+00 E= 2.129698D+00 MO Center= -3.1D-01, -1.1D-13, 3.0D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.828247 1 Fe dxz 38 3.611956 1 Fe dxz 107 -3.600874 1 Fe gxxxz 112 -3.507199 1 Fe gxyyz 114 -3.507190 1 Fe gxzzz 50 -1.485953 1 Fe dxz 44 0.824052 1 Fe dxz 97 -0.629014 1 Fe gxyyz 99 -0.629014 1 Fe gxzzz 92 -0.606891 1 Fe gxxxz Vector 80 Occ=0.000000D+00 E= 2.154742D+00 MO Center= 8.6D-01, -9.4D-14, -1.2D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 26.255581 1 Fe px 129 -13.238211 2 O s 15 -12.045707 1 Fe px 133 -11.791860 2 O s 5 11.245925 1 Fe s 6 -6.530195 1 Fe s 39 -6.321263 1 Fe dyy 41 -6.321263 1 Fe dzz 130 6.344499 2 O px 4 5.862266 1 Fe s Vector 81 Occ=0.000000D+00 E= 2.184898D+00 MO Center= -2.1D-01, 3.9D-13, 1.5D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.756344 1 Fe fyzz 88 -1.481139 1 Fe fyzz 76 -0.918761 1 Fe fyyy 86 0.493733 1 Fe fyyy 68 0.157440 1 Fe fyzz 113 -0.099231 1 Fe gxyzz 66 -0.052478 1 Fe fyyy 77 0.049872 1 Fe fyyz 111 0.033105 1 Fe gxyyy 87 -0.026799 1 Fe fyyz Vector 82 Occ=0.000000D+00 E= 2.184898D+00 MO Center= -2.1D-01, 4.0D-13, 1.6D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.756344 1 Fe fyyz 87 -1.481139 1 Fe fyyz 79 -0.918761 1 Fe fzzz 89 0.493733 1 Fe fzzz 67 0.157440 1 Fe fyyz 112 -0.099231 1 Fe gxyyz 69 -0.052478 1 Fe fzzz 78 -0.049872 1 Fe fyzz 114 0.033105 1 Fe gxzzz 88 0.026799 1 Fe fyzz Vector 83 Occ=0.000000D+00 E= 2.188101D+00 MO Center= -1.6D-01, -1.8D-13, -3.0D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.247778 1 Fe fxyy 75 -2.247778 1 Fe fxzz 83 -1.220201 1 Fe fxyy 85 1.220201 1 Fe fxzz 108 0.209316 1 Fe gxxyy 110 -0.209316 1 Fe gxxzz 33 -0.185872 1 Fe dyy 35 0.185872 1 Fe dzz 39 -0.141620 1 Fe dyy 41 0.141620 1 Fe dzz Vector 84 Occ=0.000000D+00 E= 2.188102D+00 MO Center= -1.6D-01, -2.0D-13, -2.9D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.495555 1 Fe fxyz 84 -2.440402 1 Fe fxyz 109 0.418654 1 Fe gxxyz 34 -0.371784 1 Fe dyz 40 -0.283275 1 Fe dyz 64 0.250575 1 Fe fxyz 116 0.239020 1 Fe gyyyz 118 0.239020 1 Fe gyzzz 52 0.080550 1 Fe dyz 46 -0.062307 1 Fe dyz Vector 85 Occ=0.000000D+00 E= 2.280385D+00 MO Center= -4.2D-01, 3.5D-14, -6.1D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 18.053713 1 Fe px 133 -12.195700 2 O s 18 -10.655944 1 Fe px 48 5.141269 1 Fe dxx 134 3.393686 2 O px 30 -2.784422 1 Fe dxx 83 -2.669736 1 Fe fxyy 85 -2.669736 1 Fe fxzz 36 -2.540421 1 Fe dxx 105 2.527425 1 Fe gxxxx Vector 86 Occ=0.000000D+00 E= 2.413932D+00 MO Center= 1.0D-01, 1.6D-14, -3.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.881520 1 Fe fxxy 16 -1.786898 1 Fe py 19 1.608873 1 Fe py 144 1.218719 2 O dxy 81 -0.835087 1 Fe fxxy 111 0.678704 1 Fe gxyyy 113 0.678700 1 Fe gxyzz 76 -0.582749 1 Fe fyyy 78 -0.582742 1 Fe fyzz 37 0.454369 1 Fe dxy Vector 87 Occ=0.000000D+00 E= 2.413932D+00 MO Center= 1.0D-01, 1.4D-17, 9.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.881520 1 Fe fxxz 17 -1.786898 1 Fe pz 20 1.608873 1 Fe pz 145 1.218719 2 O dxz 82 -0.835087 1 Fe fxxz 112 0.678700 1 Fe gxyyz 114 0.678704 1 Fe gxzzz 77 -0.582742 1 Fe fyyz 79 -0.582749 1 Fe fzzz 38 0.454369 1 Fe dxz Vector 88 Occ=0.000000D+00 E= 2.650160D+00 MO Center= 9.2D-01, -2.9D-14, -2.7D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 6.854142 2 O s 133 -4.425130 2 O s 146 -2.615266 2 O dyy 148 -2.615266 2 O dzz 7 2.600013 1 Fe s 143 -2.073306 2 O dxx 18 1.912734 1 Fe px 125 -1.661141 2 O s 39 -1.458398 1 Fe dyy 41 -1.458398 1 Fe dzz Vector 89 Occ=0.000000D+00 E= 2.814867D+00 MO Center= 9.6D-01, 1.1D-14, 3.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 8.657278 1 Fe px 18 -8.358164 1 Fe px 129 -3.472412 2 O s 143 2.757776 2 O dxx 70 -2.101525 1 Fe fxxx 105 -1.780886 1 Fe gxxxx 130 -1.626717 2 O px 39 -1.553926 1 Fe dyy 41 -1.553926 1 Fe dzz 5 1.515733 1 Fe s Vector 90 Occ=0.000000D+00 E= 2.847162D+00 MO Center= -1.9D-01, 5.4D-13, 4.2D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.588318 1 Fe gxyzz 111 -2.196102 1 Fe gxyyy 98 -0.636983 1 Fe gxyzz 96 0.212326 1 Fe gxyyy 112 -0.149192 1 Fe gxyyz 114 0.049731 1 Fe gxzzz 78 0.040870 1 Fe fyzz Vector 91 Occ=0.000000D+00 E= 2.847162D+00 MO Center= -1.9D-01, 5.4D-13, 3.9D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.588318 1 Fe gxyyz 114 -2.196102 1 Fe gxzzz 97 -0.636983 1 Fe gxyyz 99 0.212326 1 Fe gxzzz 113 0.149192 1 Fe gxyzz 111 -0.049731 1 Fe gxyyy 77 0.040870 1 Fe fyyz Vector 92 Occ=0.000000D+00 E= 2.847396D+00 MO Center= -2.0D-01, -5.3D-13, -4.8D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.105298 1 Fe gyyyz 118 -3.105298 1 Fe gyzzz 101 -0.296835 1 Fe gyyyz 103 0.296835 1 Fe gyzzz Vector 93 Occ=0.000000D+00 E= 2.847397D+00 MO Center= -2.0D-01, -5.3D-13, -4.5D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.656647 1 Fe gyyzz 115 -0.776974 1 Fe gyyyy 119 -0.776974 1 Fe gzzzz 102 -0.445640 1 Fe gyyzz 100 0.074013 1 Fe gyyyy 104 0.074013 1 Fe gzzzz 4 -0.046992 1 Fe s Vector 94 Occ=0.000000D+00 E= 2.998538D+00 MO Center= -2.2D-01, -9.8D-15, 9.0D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 72.218189 1 Fe pz 17 -60.188522 1 Fe pz 82 -6.225177 1 Fe fxxz 87 -6.058234 1 Fe fyyz 89 -6.058228 1 Fe fzzz 14 3.955533 1 Fe pz 23 -3.533951 1 Fe pz 77 -3.403437 1 Fe fyyz 79 -3.403444 1 Fe fzzz 72 -3.324886 1 Fe fxxz Vector 95 Occ=0.000000D+00 E= 2.998538D+00 MO Center= -2.2D-01, -3.5D-14, -1.7D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 72.218189 1 Fe py 16 -60.188522 1 Fe py 81 -6.225177 1 Fe fxxy 86 -6.058228 1 Fe fyyy 88 -6.058234 1 Fe fyzz 13 3.955533 1 Fe py 22 -3.533951 1 Fe py 76 -3.403444 1 Fe fyyy 78 -3.403437 1 Fe fyzz 71 -3.324886 1 Fe fxxy Vector 96 Occ=0.000000D+00 E= 3.001777D+00 MO Center= -1.4D-01, -3.8D-15, -1.7D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.571087 1 Fe gxxyy 110 -3.571087 1 Fe gxxzz 115 -0.662215 1 Fe gyyyy 119 0.662215 1 Fe gzzzz 93 -0.339657 1 Fe gxxyy 95 0.339657 1 Fe gxxzz 146 -0.326048 2 O dyy 148 0.326048 2 O dzz 83 0.316132 1 Fe fxyy 85 -0.316132 1 Fe fxzz Vector 97 Occ=0.000000D+00 E= 3.001777D+00 MO Center= -1.4D-01, 4.1D-15, 6.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.142181 1 Fe gxxyz 116 -1.324426 1 Fe gyyyz 118 -1.324426 1 Fe gyzzz 94 -0.679319 1 Fe gxxyz 147 -0.652096 2 O dyz 84 0.632261 1 Fe fxyz 40 0.249994 1 Fe dyz 34 0.243220 1 Fe dyz 74 -0.146912 1 Fe fxyz 101 0.085786 1 Fe gyyyz Vector 98 Occ=0.000000D+00 E= 3.139740D+00 MO Center= -3.1D-01, -5.7D-14, -8.5D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 60.866049 1 Fe px 15 -42.902920 1 Fe px 133 -12.162901 2 O s 80 -9.546344 1 Fe fxxx 83 -8.088733 1 Fe fxyy 85 -8.088733 1 Fe fxzz 129 6.686720 2 O s 12 5.183955 1 Fe px 21 -3.900088 1 Fe px 73 -3.913908 1 Fe fxyy Vector 99 Occ=0.000000D+00 E= 3.400511D+00 MO Center= 1.3D-01, 3.5D-15, -1.6D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 8.812220 1 Fe pz 17 -7.636441 1 Fe pz 112 -3.396303 1 Fe gxyyz 114 -3.396319 1 Fe gxzzz 107 3.075256 1 Fe gxxxz 38 2.395324 1 Fe dxz 32 2.239661 1 Fe dxz 19 -1.895214 1 Fe py 145 1.739137 2 O dxz 16 1.642343 1 Fe py Vector 100 Occ=0.000000D+00 E= 3.400511D+00 MO Center= 1.3D-01, 1.2D-14, -2.0D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 8.812220 1 Fe py 16 -7.636441 1 Fe py 111 -3.396319 1 Fe gxyyy 113 -3.396303 1 Fe gxyzz 106 3.075256 1 Fe gxxxy 37 2.395324 1 Fe dxy 31 2.239661 1 Fe dxy 20 1.895214 1 Fe pz 144 1.739137 2 O dxy 17 -1.642343 1 Fe pz Vector 101 Occ=0.000000D+00 E= 3.782697D+00 MO Center= -3.9D-02, -3.8D-15, -4.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 29.934404 1 Fe px 15 -18.973029 1 Fe px 133 -8.085765 2 O s 129 -6.855055 2 O s 30 5.400406 1 Fe dxx 36 5.284599 1 Fe dxx 108 -4.737159 1 Fe gxxyy 110 -4.737159 1 Fe gxxzz 12 3.708432 1 Fe px 83 -3.546356 1 Fe fxyy Vector 102 Occ=0.000000D+00 E= 4.775886D+00 MO Center= -2.4D-01, 2.7D-14, 4.9D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.176518 1 Fe s 39 7.997361 1 Fe dyy 41 7.997361 1 Fe dzz 36 7.599394 1 Fe dxx 33 7.235464 1 Fe dyy 35 7.235464 1 Fe dzz 30 6.839253 1 Fe dxx 48 5.573375 1 Fe dxx 51 5.299473 1 Fe dyy 53 5.299473 1 Fe dzz Vector 103 Occ=0.000000D+00 E= 4.797795D+00 MO Center= 1.0D+00, 1.3D-15, 1.3D-14, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.548047 1 Fe pz 17 -3.930999 1 Fe pz 128 -1.683445 2 O pz 107 1.317300 1 Fe gxxxz 112 -1.291042 1 Fe gxyyz 114 -1.291047 1 Fe gxzzz 124 1.233894 2 O pz 38 0.733218 1 Fe dxz 145 0.718279 2 O dxz 32 0.684015 1 Fe dxz Vector 104 Occ=0.000000D+00 E= 4.797795D+00 MO Center= 1.0D+00, 2.2D-14, 9.3D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.548047 1 Fe py 16 -3.930999 1 Fe py 127 -1.683445 2 O py 106 1.317300 1 Fe gxxxy 111 -1.291047 1 Fe gxyyy 113 -1.291042 1 Fe gxyzz 123 1.233894 2 O py 37 0.733218 1 Fe dxy 144 0.718279 2 O dxy 31 0.684015 1 Fe dxy Vector 105 Occ=0.000000D+00 E= 6.201487D+00 MO Center= -1.6D-01, 8.2D-14, 8.6D-14, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.456505 1 Fe gxxyz 116 3.386165 1 Fe gyyyz 118 3.386165 1 Fe gyzzz 34 -2.736407 1 Fe dyz 40 -2.027573 1 Fe dyz 46 2.033986 1 Fe dyz 52 0.547785 1 Fe dyz 141 0.352160 2 O dyz 101 -0.241856 1 Fe gyyyz 103 -0.241856 1 Fe gyzzz Vector 106 Occ=0.000000D+00 E= 6.201491D+00 MO Center= -1.6D-01, 7.3D-14, 9.1D-14, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.728266 1 Fe gxxyy 110 -1.728266 1 Fe gxxzz 115 1.693091 1 Fe gyyyy 119 -1.693091 1 Fe gzzzz 33 -1.368222 1 Fe dyy 35 1.368222 1 Fe dzz 39 -1.013786 1 Fe dyy 41 1.013786 1 Fe dzz 45 1.017005 1 Fe dyy 47 -1.017005 1 Fe dzz Vector 107 Occ=0.000000D+00 E= 6.215788D+00 MO Center= -1.3D-02, -8.1D-14, -6.2D-14, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.410799 1 Fe gxxxy 111 3.003941 1 Fe gxyyy 113 3.003939 1 Fe gxyzz 31 -2.148458 1 Fe dxy 43 2.008297 1 Fe dxy 16 -1.567784 1 Fe py 37 -1.508850 1 Fe dxy 19 1.060855 1 Fe py 144 0.779686 2 O dxy 71 0.666300 1 Fe fxxy Vector 108 Occ=0.000000D+00 E= 6.215788D+00 MO Center= -1.3D-02, -7.1D-14, -6.0D-14, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.410799 1 Fe gxxxz 112 3.003939 1 Fe gxyyz 114 3.003941 1 Fe gxzzz 32 -2.148458 1 Fe dxz 44 2.008297 1 Fe dxz 17 -1.567784 1 Fe pz 38 -1.508850 1 Fe dxz 20 1.060855 1 Fe pz 145 0.779686 2 O dxz 72 0.666300 1 Fe fxxz Vector 109 Occ=0.000000D+00 E= 6.233006D+00 MO Center= 9.1D-01, 7.1D-14, 4.7D-14, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 23.692315 1 Fe px 15 -17.108038 1 Fe px 129 -5.557909 2 O s 30 4.791113 1 Fe dxx 133 -4.413374 2 O s 36 4.328572 1 Fe dxx 130 3.106957 2 O px 126 2.779388 2 O px 6 -2.165565 1 Fe s 12 2.125786 1 Fe px Vector 110 Occ=0.000000D+00 E= 6.337595D+00 MO Center= 1.2D+00, 4.4D-15, 5.1D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.970006 2 O dyy 142 -0.970006 2 O dzz 146 -0.536649 2 O dyy 148 0.536649 2 O dzz 115 -0.382721 1 Fe gyyyy 119 0.382721 1 Fe gzzzz 33 0.329078 1 Fe dyy 35 -0.329078 1 Fe dzz 39 0.290152 1 Fe dyy 41 -0.290152 1 Fe dzz Vector 111 Occ=0.000000D+00 E= 6.337595D+00 MO Center= 1.2D+00, 4.6D-15, 4.9D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.940014 2 O dyz 147 -1.073298 2 O dyz 116 -0.765427 1 Fe gyyyz 118 -0.765427 1 Fe gyzzz 34 0.658139 1 Fe dyz 40 0.580297 1 Fe dyz 84 0.567182 1 Fe fxyz 46 -0.292157 1 Fe dyz 109 -0.176601 1 Fe gxxyz 94 0.088588 1 Fe gxxyz Vector 112 Occ=0.000000D+00 E= 6.361608D+00 MO Center= 4.7D-01, -4.3D-14, -2.4D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -15.143328 1 Fe px 15 14.625055 1 Fe px 129 3.306447 2 O s 21 3.270516 1 Fe px 70 -3.233145 1 Fe fxxx 133 2.826140 2 O s 73 -2.304948 1 Fe fxyy 75 -2.304948 1 Fe fxzz 130 -2.013231 2 O px 105 -1.895491 1 Fe gxxxx Vector 113 Occ=0.000000D+00 E= 6.674892D+00 MO Center= 7.2D-01, 6.8D-16, -3.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.795899 1 Fe pz 14 4.320407 1 Fe pz 72 -3.839225 1 Fe fxxz 77 -3.627267 1 Fe fyyz 79 -3.627268 1 Fe fzzz 82 -3.139614 1 Fe fxxz 23 3.053283 1 Fe pz 87 -2.230761 1 Fe fyyz 89 -2.230760 1 Fe fzzz 32 -2.061589 1 Fe dxz Vector 114 Occ=0.000000D+00 E= 6.674892D+00 MO Center= 7.2D-01, 8.9D-15, -3.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.795899 1 Fe py 13 4.320407 1 Fe py 71 -3.839225 1 Fe fxxy 76 -3.627268 1 Fe fyyy 78 -3.627267 1 Fe fyzz 81 -3.139614 1 Fe fxxy 22 3.053283 1 Fe py 86 -2.230760 1 Fe fyyy 88 -2.230761 1 Fe fyzz 31 -2.061589 1 Fe dxy Vector 115 Occ=0.000000D+00 E= 6.811440D+00 MO Center= -2.2D-01, 9.0D-14, 1.6D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.327915 1 Fe px 133 -8.165310 2 O s 12 7.827649 1 Fe px 73 -6.064585 1 Fe fxyy 75 -6.064585 1 Fe fxzz 83 -5.739172 1 Fe fxyy 85 -5.739172 1 Fe fxzz 70 -5.640550 1 Fe fxxx 80 -5.551603 1 Fe fxxx 21 3.720031 1 Fe px Vector 116 Occ=0.000000D+00 E= 6.848255D+00 MO Center= 1.0D-01, -1.1D-13, -2.2D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.619203 1 Fe py 13 8.685967 1 Fe py 76 -7.249110 1 Fe fyyy 78 -7.249109 1 Fe fyzz 71 -7.106939 1 Fe fxxy 22 6.112984 1 Fe py 86 -4.449293 1 Fe fyyy 88 -4.449294 1 Fe fyzz 81 -3.971544 1 Fe fxxy 138 -0.916613 2 O dxy Vector 117 Occ=0.000000D+00 E= 6.848255D+00 MO Center= 1.0D-01, -1.4D-14, -2.0D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.619203 1 Fe pz 14 8.685967 1 Fe pz 77 -7.249109 1 Fe fyyz 79 -7.249110 1 Fe fzzz 72 -7.106939 1 Fe fxxz 23 6.112984 1 Fe pz 87 -4.449294 1 Fe fyyz 89 -4.449293 1 Fe fzzz 82 -3.971544 1 Fe fxxz 139 -0.916613 2 O dxz Vector 118 Occ=0.000000D+00 E= 7.391868D+00 MO Center= 3.3D-01, -4.3D-15, -6.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 8.173093 1 Fe px 12 7.842544 1 Fe px 73 -5.868856 1 Fe fxyy 75 -5.868856 1 Fe fxzz 70 -5.826711 1 Fe fxxx 21 4.721982 1 Fe px 133 -4.056845 2 O s 80 -3.942220 1 Fe fxxx 83 -3.744234 1 Fe fxyy 85 -3.744234 1 Fe fxzz Vector 119 Occ=0.000000D+00 E= 8.289505D+00 MO Center= -2.0D-01, 1.4D-14, 2.0D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.491437 1 Fe fyzz 78 -1.297080 1 Fe fyzz 66 -0.830466 1 Fe fyyy 67 0.602129 1 Fe fyyz 88 0.511761 1 Fe fyzz 76 0.432361 1 Fe fyyy 77 -0.313477 1 Fe fyyz 69 -0.200706 1 Fe fzzz 86 -0.170580 1 Fe fyyy 87 0.123682 1 Fe fyyz Vector 120 Occ=0.000000D+00 E= 8.289505D+00 MO Center= -2.0D-01, 1.4D-14, 2.0D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.491437 1 Fe fyyz 77 -1.297080 1 Fe fyyz 69 -0.830466 1 Fe fzzz 68 -0.602129 1 Fe fyzz 87 0.511761 1 Fe fyyz 79 0.432361 1 Fe fzzz 78 0.313477 1 Fe fyzz 66 0.200706 1 Fe fyyy 89 -0.170580 1 Fe fzzz 88 -0.123682 1 Fe fyzz Vector 121 Occ=0.000000D+00 E= 8.308409D+00 MO Center= -2.0D-01, 1.9D-14, 2.3D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.092651 1 Fe fxyy 65 -2.092651 1 Fe fxzz 73 -1.087274 1 Fe fxyy 75 1.087274 1 Fe fxzz 83 0.436964 1 Fe fxyy 85 -0.436964 1 Fe fxzz 93 0.041093 1 Fe gxxyy 95 -0.041093 1 Fe gxxzz Vector 122 Occ=0.000000D+00 E= 8.308414D+00 MO Center= -2.0D-01, 1.9D-14, 2.3D-14, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.185303 1 Fe fxyz 74 -2.174546 1 Fe fxyz 84 0.873930 1 Fe fxyz 94 0.082110 1 Fe gxxyz 141 0.034079 2 O dyz 147 -0.026945 2 O dyz 109 -0.026681 1 Fe gxxyz Vector 123 Occ=0.000000D+00 E= 8.437324D+00 MO Center= -2.0D-01, 1.4D-14, 1.4D-14, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.637640 1 Fe fxxy 19 -1.488951 1 Fe py 71 -1.473541 1 Fe fxxy 16 1.345497 1 Fe py 81 0.669412 1 Fe fxxy 66 -0.660542 1 Fe fyyy 68 -0.660496 1 Fe fyzz 76 0.447390 1 Fe fyyy 78 0.447366 1 Fe fyzz 96 0.347930 1 Fe gxyyy Vector 124 Occ=0.000000D+00 E= 8.437324D+00 MO Center= -2.0D-01, 8.0D-15, 1.9D-14, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.637640 1 Fe fxxz 20 -1.488951 1 Fe pz 72 -1.473541 1 Fe fxxz 17 1.345497 1 Fe pz 82 0.669412 1 Fe fxxz 67 -0.660496 1 Fe fyyz 69 -0.660542 1 Fe fzzz 77 0.447366 1 Fe fyyz 79 0.447390 1 Fe fzzz 97 0.347900 1 Fe gxyyz Vector 125 Occ=0.000000D+00 E= 9.041717D+00 MO Center= -2.0D-01, -1.4D-14, -2.5D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.481127 1 Fe gyyyz 103 -3.481127 1 Fe gyzzz 116 -1.601086 1 Fe gyyyz 118 1.601086 1 Fe gyzzz Vector 126 Occ=0.000000D+00 E= 9.041723D+00 MO Center= -2.0D-01, -1.4D-14, -2.5D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.222470 1 Fe gyyzz 117 -2.400017 1 Fe gyyzz 100 -0.869892 1 Fe gyyyy 104 -0.869892 1 Fe gzzzz 115 0.401079 1 Fe gyyyy 119 0.401079 1 Fe gzzzz 4 0.039884 1 Fe s Vector 127 Occ=0.000000D+00 E= 9.056470D+00 MO Center= -2.0D-01, -1.4D-14, -2.2D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.383885 1 Fe gxyzz 113 -3.389717 1 Fe gxyzz 96 -2.461177 1 Fe gxyyy 111 1.129821 1 Fe gxyyy 97 -0.045353 1 Fe gxyyz Vector 128 Occ=0.000000D+00 E= 9.056470D+00 MO Center= -2.0D-01, -1.4D-14, -2.2D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.383885 1 Fe gxyyz 112 -3.389717 1 Fe gxyyz 99 -2.461177 1 Fe gxzzz 114 1.129821 1 Fe gxzzz 98 0.045353 1 Fe gxyzz Vector 129 Occ=0.000000D+00 E= 9.131450D+00 MO Center= -2.0D-01, -1.3D-14, -1.7D-14, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.974871 1 Fe gxxyy 95 -3.974871 1 Fe gxxzz 108 -1.931711 1 Fe gxxyy 110 1.931711 1 Fe gxxzz 100 -0.664246 1 Fe gyyyy 104 0.664246 1 Fe gzzzz 115 0.333279 1 Fe gyyyy 119 -0.333279 1 Fe gzzzz 146 0.110360 2 O dyy 148 -0.110360 2 O dzz Vector 130 Occ=0.000000D+00 E= 9.131477D+00 MO Center= -2.0D-01, -1.2D-14, -1.8D-14, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.949730 1 Fe gxxyz 109 -3.863431 1 Fe gxxyz 101 -1.328505 1 Fe gyyyz 103 -1.328505 1 Fe gyzzz 116 0.666540 1 Fe gyyyz 118 0.666540 1 Fe gyzzz 147 0.220717 2 O dyz 84 -0.194941 1 Fe fxyz 40 -0.069908 1 Fe dyz 74 0.052391 1 Fe fxyz Vector 131 Occ=0.000000D+00 E= 9.272333D+00 MO Center= -8.5D-02, 3.1D-14, 4.0D-14, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 11.650317 1 Fe px 18 -10.365050 1 Fe px 93 2.391740 1 Fe gxxyy 95 2.391740 1 Fe gxxzz 70 -2.200283 1 Fe fxxx 129 -1.826695 2 O s 108 -1.676684 1 Fe gxxyy 110 -1.676684 1 Fe gxxzz 21 1.628887 1 Fe px 12 1.443336 1 Fe px Vector 132 Occ=0.000000D+00 E= 9.383875D+00 MO Center= -1.9D-01, -3.0D-14, -2.2D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.954300 1 Fe gxxxy 96 -2.767840 1 Fe gxyyy 98 -2.767527 1 Fe gxyzz 106 -2.263944 1 Fe gxxxy 19 -2.073204 1 Fe py 111 1.925403 1 Fe gxyyy 113 1.925261 1 Fe gxyzz 16 1.755449 1 Fe py 37 -0.737440 1 Fe dxy 31 -0.720861 1 Fe dxy Vector 133 Occ=0.000000D+00 E= 9.383875D+00 MO Center= -1.9D-01, -2.7D-15, -4.5D-14, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.954300 1 Fe gxxxz 97 -2.767527 1 Fe gxyyz 99 -2.767840 1 Fe gxzzz 107 -2.263944 1 Fe gxxxz 20 -2.073204 1 Fe pz 112 1.925261 1 Fe gxyyz 114 1.925403 1 Fe gxzzz 17 1.755449 1 Fe pz 38 -0.737440 1 Fe dxz 32 -0.720861 1 Fe dxz Vector 134 Occ=0.000000D+00 E= 9.713352D+00 MO Center= 2.3D-02, -1.1D-14, -1.3D-14, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 18.933087 1 Fe px 15 -16.560821 1 Fe px 93 2.741069 1 Fe gxxyy 95 2.741069 1 Fe gxxzz 108 -2.378806 1 Fe gxxyy 110 -2.378806 1 Fe gxxzz 133 -2.189880 2 O s 21 -1.936330 1 Fe px 70 1.929132 1 Fe fxxx 30 1.867801 1 Fe dxx Vector 135 Occ=0.000000D+00 E= 1.079370D+01 MO Center= -2.2D-01, 1.9D-14, -8.6D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.222244 1 Fe s 3 8.613934 1 Fe s 48 7.406437 1 Fe dxx 51 7.180971 1 Fe dyy 53 7.180971 1 Fe dzz 93 -6.364444 1 Fe gxxyy 95 -6.364444 1 Fe gxxzz 102 -6.324352 1 Fe gyyzz 117 -5.650385 1 Fe gyyzz 108 -5.566331 1 Fe gxxyy Vector 136 Occ=0.000000D+00 E= 1.733561D+01 MO Center= 1.2D+00, 2.7D-16, 8.8D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.939046 2 O s 129 6.627086 2 O s 140 -3.310522 2 O dyy 142 -3.310522 2 O dzz 137 -3.228682 2 O dxx 30 -2.795894 1 Fe dxx 146 -2.590330 2 O dyy 148 -2.590330 2 O dzz 143 -2.338606 2 O dxx 3 2.230317 1 Fe s Vector 137 Occ=0.000000D+00 E= 1.784373D+01 MO Center= -2.1D-01, 3.9D-16, 8.3D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.381001 1 Fe py 13 9.303144 1 Fe py 71 -4.428433 1 Fe fxxy 76 -4.438091 1 Fe fyyy 78 -4.438091 1 Fe fyzz 16 -4.215873 1 Fe py 61 -3.275753 1 Fe fxxy 66 -3.270993 1 Fe fyyy 68 -3.270992 1 Fe fyzz 22 2.546703 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.784373D+01 MO Center= -2.1D-01, -2.2D-15, 9.2D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.381001 1 Fe pz 14 9.303144 1 Fe pz 72 -4.428433 1 Fe fxxz 77 -4.438091 1 Fe fyyz 79 -4.438091 1 Fe fzzz 17 -4.215873 1 Fe pz 62 -3.275753 1 Fe fxxz 67 -3.270992 1 Fe fyyz 69 -3.270993 1 Fe fzzz 23 2.546703 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.803526D+01 MO Center= -2.0D-01, 5.8D-15, 1.2D-14, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.113694 1 Fe px 18 7.310826 1 Fe px 70 -4.930220 1 Fe fxxx 73 -4.704527 1 Fe fxyy 75 -4.704527 1 Fe fxzz 63 -3.328237 1 Fe fxyy 65 -3.328237 1 Fe fxzz 60 -3.251040 1 Fe fxxx 133 -3.043599 2 O s 83 -3.008934 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.840050D+01 MO Center= -2.0D-01, -3.2D-15, 2.1D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.004119 1 Fe dyy 35 -9.004119 1 Fe dzz 45 -7.433413 1 Fe dyy 47 7.433413 1 Fe dzz 93 -6.010470 1 Fe gxxyy 95 6.010470 1 Fe gxxzz 100 -6.004045 1 Fe gyyyy 104 6.004045 1 Fe gzzzz 108 -4.788383 1 Fe gxxyy 110 4.788383 1 Fe gxxzz Vector 141 Occ=0.000000D+00 E= 1.840055D+01 MO Center= -2.0D-01, 2.6D-15, -7.6D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.008245 1 Fe dyz 46 -14.866829 1 Fe dyz 94 -12.020948 1 Fe gxxyz 101 -12.008089 1 Fe gyyyz 103 -12.008089 1 Fe gyzzz 109 -9.576769 1 Fe gxxyz 116 -9.597880 1 Fe gyyyz 118 -9.597880 1 Fe gyzzz 40 -2.274059 1 Fe dyz 52 -0.666408 1 Fe dyz Vector 142 Occ=0.000000D+00 E= 1.855698D+01 MO Center= -2.0D-01, -2.1D-15, -2.0D-14, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.269159 1 Fe dxz 44 -14.926736 1 Fe dxz 97 -12.104870 1 Fe gxyyz 99 -12.104870 1 Fe gxzzz 92 -12.033978 1 Fe gxxxz 107 -9.875710 1 Fe gxxxz 112 -9.707029 1 Fe gxyyz 114 -9.707028 1 Fe gxzzz 38 -2.118876 1 Fe dxz 20 -1.261328 1 Fe pz Vector 143 Occ=0.000000D+00 E= 1.855698D+01 MO Center= -2.0D-01, -1.9D-14, -1.7D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.269159 1 Fe dxy 43 -14.926736 1 Fe dxy 96 -12.104870 1 Fe gxyyy 98 -12.104870 1 Fe gxyzz 91 -12.033978 1 Fe gxxxy 106 -9.875710 1 Fe gxxxy 111 -9.707028 1 Fe gxyyy 113 -9.707029 1 Fe gxyzz 37 -2.118876 1 Fe dxy 19 -1.261328 1 Fe py Vector 144 Occ=0.000000D+00 E= 1.875464D+01 MO Center= -2.3D-01, 2.6D-14, -8.7D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 35.969034 1 Fe s 5 26.615385 1 Fe s 33 -26.721340 1 Fe dyy 35 -26.721340 1 Fe dzz 30 -23.572699 1 Fe dxx 6 17.847604 1 Fe s 7 12.439624 1 Fe s 45 11.835317 1 Fe dyy 47 11.835317 1 Fe dzz 4 -10.011874 1 Fe s Vector 145 Occ=0.000000D+00 E= 1.936171D+01 MO Center= -1.5D-01, -3.2D-15, -2.8D-15, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 16.644097 1 Fe dxx 42 -10.423223 1 Fe dxx 90 -7.773721 1 Fe gxxxx 105 -7.294795 1 Fe gxxxx 3 -6.438080 1 Fe s 18 -5.979557 1 Fe px 102 5.699387 1 Fe gyyzz 93 -4.929792 1 Fe gxxyy 95 -4.929792 1 Fe gxxzz 108 -4.783350 1 Fe gxxyy Vector 146 Occ=0.000000D+00 E= 6.069640D+01 MO Center= -2.1D-01, 4.3D-15, -2.5D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.041396 1 Fe s 30 -44.403105 1 Fe dxx 33 -44.087792 1 Fe dyy 35 -44.087792 1 Fe dzz 5 35.869115 1 Fe s 2 29.176260 1 Fe s 4 -24.825562 1 Fe s 6 20.576304 1 Fe s 7 15.911361 1 Fe s 51 12.045379 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.705865D+01 MO Center= 1.2D+00, 9.5D-17, 6.9D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 6.647619 2 O s 125 5.779526 2 O s 121 -4.392576 2 O s 18 -3.544184 1 Fe px 120 2.723321 2 O s 15 2.669625 1 Fe px 140 -2.420300 2 O dyy 142 -2.420300 2 O dzz 146 -2.378891 2 O dyy 148 -2.378891 2 O dzz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.551087D+02 MO Center= -2.0D-01, -1.1D-17, -1.1D-17, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988386 1 Fe s 2 -0.161695 1 Fe s 3 0.042656 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.988704D+01 MO Center= -2.0D-01, 1.8D-15, 1.6D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.976314 1 Fe s 1 0.178152 1 Fe s 5 0.064439 1 Fe s 4 -0.056685 1 Fe s 3 0.036428 1 Fe s 6 0.032526 1 Fe s 7 0.030820 1 Fe s 30 -0.028175 1 Fe dxx 33 -0.027581 1 Fe dyy 35 -0.027581 1 Fe dzz Vector 3 Occ=1.000000D+00 E=-2.583878D+01 MO Center= -2.0D-01, -2.1D-15, 1.1D-16, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.996310 1 Fe py 11 -0.081289 1 Fe pz 16 -0.044223 1 Fe py 19 0.032929 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.583878D+01 MO Center= -2.0D-01, -2.1D-16, -2.3D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.996310 1 Fe pz 10 0.081289 1 Fe py 17 -0.044223 1 Fe pz 20 0.032929 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.583186D+01 MO Center= -2.0D-01, -2.1D-15, -2.1D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999579 1 Fe px 15 -0.050112 1 Fe px 18 0.036850 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.906652D+01 MO Center= 1.2D+00, 5.4D-15, 5.5D-15, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.553376 2 O s 121 0.462114 2 O s 129 0.038328 2 O s 125 0.025008 2 O s Vector 7 Occ=1.000000D+00 E=-3.602690D+00 MO Center= -2.0D-01, 7.3D-15, 1.9D-14, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.811413 1 Fe s 4 -0.225773 1 Fe s 6 -0.092077 1 Fe s 33 0.084959 1 Fe dyy 35 0.084959 1 Fe dzz 30 0.080028 1 Fe dxx 2 -0.058442 1 Fe s 5 0.051794 1 Fe s 48 0.040757 1 Fe dxx 51 0.036044 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.436036D+00 MO Center= -1.8D-01, -2.0D-13, -1.9D-13, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.986521 1 Fe px 15 -0.183949 1 Fe px 18 0.178723 1 Fe px 125 0.035604 2 O s 129 0.027292 2 O s Vector 9 Occ=1.000000D+00 E=-2.413837D+00 MO Center= -2.0D-01, -7.9D-14, -1.2D-15, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.009254 1 Fe py 19 0.247732 1 Fe py 16 -0.232607 1 Fe py 22 -0.029639 1 Fe py Vector 10 Occ=1.000000D+00 E=-2.413837D+00 MO Center= -2.0D-01, -3.7D-15, -9.8D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.009254 1 Fe pz 20 0.247732 1 Fe pz 17 -0.232607 1 Fe pz 23 -0.029639 1 Fe pz Vector 11 Occ=1.000000D+00 E=-1.125256D+00 MO Center= 1.0D+00, -6.8D-14, -8.5D-14, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.578255 2 O s 129 0.353241 2 O s 30 0.202721 1 Fe dxx 12 -0.196839 1 Fe px 121 -0.190968 2 O s 120 -0.125435 2 O s 3 -0.119526 1 Fe s 18 0.102089 1 Fe px 33 -0.076737 1 Fe dyy 35 -0.076737 1 Fe dzz Vector 12 Occ=1.000000D+00 E=-6.441991D-01 MO Center= 8.2D-01, -5.6D-13, -4.8D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.606686 1 Fe dxx 126 -0.334977 2 O px 33 -0.262039 1 Fe dyy 35 -0.262039 1 Fe dzz 122 -0.245591 2 O px 129 -0.235569 2 O s 18 0.191596 1 Fe px 130 -0.190244 2 O px 125 -0.169912 2 O s 15 -0.160374 1 Fe px Vector 13 Occ=1.000000D+00 E=-6.357783D-01 MO Center= 6.0D-01, 2.8D-13, 9.3D-14, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.020383 1 Fe dxy 127 0.324408 2 O py 131 0.246995 2 O py 123 0.221980 2 O py 19 0.143065 1 Fe py 16 -0.079022 1 Fe py 106 0.070300 1 Fe gxxxy 49 0.068146 1 Fe dxy 13 -0.057098 1 Fe py 71 0.048659 1 Fe fxxy Vector 14 Occ=1.000000D+00 E=-6.357783D-01 MO Center= 6.0D-01, 1.0D-13, 9.1D-14, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.020383 1 Fe dxz 128 0.324408 2 O pz 132 0.246995 2 O pz 124 0.221980 2 O pz 20 0.143065 1 Fe pz 17 -0.079022 1 Fe pz 107 0.070300 1 Fe gxxxz 50 0.068146 1 Fe dxz 14 -0.057098 1 Fe pz 72 0.048659 1 Fe fxxz Vector 15 Occ=0.000000D+00 E=-5.094107D-01 MO Center= -2.0D-01, -6.2D-14, -4.1D-14, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.675909 1 Fe dyz 52 0.109791 1 Fe dyz 46 0.062072 1 Fe dyz 109 0.058685 1 Fe gxxyz Vector 16 Occ=0.000000D+00 E=-5.094104D-01 MO Center= -2.0D-01, -8.3D-14, -3.2D-14, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.837955 1 Fe dyy 35 -0.837955 1 Fe dzz 51 0.054896 1 Fe dyy 53 -0.054896 1 Fe dzz 45 0.031035 1 Fe dyy 47 -0.031035 1 Fe dzz 108 0.029342 1 Fe gxxyy 110 -0.029342 1 Fe gxxzz Vector 17 Occ=0.000000D+00 E=-4.234505D-01 MO Center= 8.3D-02, 2.3D-12, 1.0D-11, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.443522 1 Fe dxx 33 -0.313271 1 Fe dyy 35 -0.313271 1 Fe dzz 4 -0.292836 1 Fe s 5 -0.256525 1 Fe s 6 0.204504 1 Fe s 126 0.191122 2 O px 129 0.190208 2 O s 133 0.177263 2 O s 3 0.174034 1 Fe s Vector 18 Occ=0.000000D+00 E=-4.230063D-01 MO Center= 2.7D-01, 3.5D-12, -2.7D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.024445 1 Fe dxy 32 -0.821572 1 Fe dxz 127 -0.229761 2 O py 131 -0.219177 2 O py 128 0.184261 2 O pz 132 0.175773 2 O pz 123 -0.156348 2 O py 19 -0.130832 1 Fe py 124 0.125386 2 O pz 20 0.104923 1 Fe pz Vector 19 Occ=0.000000D+00 E=-4.230063D-01 MO Center= 2.7D-01, -5.6D-12, -7.0D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.024445 1 Fe dxz 31 0.821572 1 Fe dxy 128 -0.229761 2 O pz 132 -0.219177 2 O pz 127 -0.184261 2 O py 131 -0.175773 2 O py 124 -0.156348 2 O pz 20 -0.130832 1 Fe pz 123 -0.125386 2 O py 19 -0.104923 1 Fe py Vector 20 Occ=0.000000D+00 E=-3.227008D-01 MO Center= -7.9D-01, 9.2D-14, 3.3D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.419062 1 Fe px 30 -0.387417 1 Fe dxx 7 -0.252888 1 Fe s 5 -0.246666 1 Fe s 4 -0.225573 1 Fe s 126 -0.196873 2 O px 33 0.192819 1 Fe dyy 35 0.192819 1 Fe dzz 130 -0.184994 2 O px 6 0.155701 1 Fe s Vector 21 Occ=0.000000D+00 E=-1.892931D-01 MO Center= -3.5D-01, 1.1D-12, 5.1D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.019010 1 Fe pz 26 0.426479 1 Fe pz 32 0.301881 1 Fe dxz 20 -0.294592 1 Fe pz 132 -0.212041 2 O pz 128 -0.167869 2 O pz 124 -0.112055 2 O pz 136 -0.086622 2 O pz 56 -0.069084 1 Fe dxz 14 0.042359 1 Fe pz Vector 22 Occ=0.000000D+00 E=-1.892931D-01 MO Center= -3.5D-01, 3.9D-12, 1.7D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.019010 1 Fe py 25 0.426479 1 Fe py 31 0.301881 1 Fe dxy 19 -0.294592 1 Fe py 131 -0.212041 2 O py 127 -0.167869 2 O py 123 -0.112055 2 O py 135 -0.086622 2 O py 55 -0.069084 1 Fe dxy 13 0.042359 1 Fe py Vector 23 Occ=0.000000D+00 E=-1.351610D-01 MO Center= 9.7D-01, -5.8D-12, -6.7D-12, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.735929 1 Fe px 24 0.589577 1 Fe px 7 0.513088 1 Fe s 18 -0.424360 1 Fe px 129 -0.364521 2 O s 8 0.250681 1 Fe s 30 0.223917 1 Fe dxx 125 -0.173711 2 O s 27 0.145492 1 Fe px 33 -0.130067 1 Fe dyy Vector 24 Occ=0.000000D+00 E=-9.716537D-02 MO Center= -2.6D+00, 7.7D-12, 9.7D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.233520 1 Fe s 27 -0.412974 1 Fe px 5 -0.229372 1 Fe s 15 0.219739 1 Fe px 24 -0.211127 1 Fe px 4 -0.180017 1 Fe s 6 0.153611 1 Fe s 57 -0.135011 1 Fe dyy 59 -0.135011 1 Fe dzz 133 -0.128286 2 O s Vector 25 Occ=0.000000D+00 E=-7.211462D-02 MO Center= 9.6D-01, -7.0D-12, -2.0D-11, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.913527 1 Fe pz 56 0.714765 1 Fe dxz 17 -0.581256 1 Fe pz 20 0.184912 1 Fe pz 50 0.171595 1 Fe dxz 32 -0.097580 1 Fe dxz 136 0.091483 2 O pz 26 -0.088898 1 Fe pz 82 -0.066880 1 Fe fxxz 14 -0.035164 1 Fe pz Vector 26 Occ=0.000000D+00 E=-7.211462D-02 MO Center= 9.6D-01, -1.5D-11, -8.2D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.913527 1 Fe py 55 0.714765 1 Fe dxy 16 -0.581256 1 Fe py 19 0.184912 1 Fe py 49 0.171595 1 Fe dxy 31 -0.097580 1 Fe dxy 135 0.091483 2 O py 25 -0.088898 1 Fe py 81 -0.066880 1 Fe fxxy 13 -0.035164 1 Fe py Vector 27 Occ=0.000000D+00 E=-6.521166D-02 MO Center= -1.9D-01, 1.8D-11, 2.3D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.741838 1 Fe dyy 59 -0.741838 1 Fe dzz 51 0.176568 1 Fe dyy 53 -0.176568 1 Fe dzz 33 -0.086465 1 Fe dyy 35 0.086465 1 Fe dzz 39 0.053887 1 Fe dyy 41 -0.053887 1 Fe dzz Vector 28 Occ=0.000000D+00 E=-6.520631D-02 MO Center= -1.9D-01, 2.0D-11, 2.5D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.483660 1 Fe dyz 52 0.353156 1 Fe dyz 34 -0.172932 1 Fe dyz 40 0.107777 1 Fe dyz 84 0.038912 1 Fe fxyz 116 -0.031947 1 Fe gyyyz 118 -0.031947 1 Fe gyzzz 109 -0.028062 1 Fe gxxyz Vector 29 Occ=0.000000D+00 E=-6.028753D-02 MO Center= -1.4D+00, -1.2D-11, -5.3D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.427527 1 Fe dxz 29 -0.726584 1 Fe pz 17 0.596387 1 Fe pz 26 0.431233 1 Fe pz 50 0.332522 1 Fe dxz 20 -0.299354 1 Fe pz 136 -0.207431 2 O pz 128 -0.101464 2 O pz 132 -0.085849 2 O pz 82 -0.066232 1 Fe fxxz Vector 30 Occ=0.000000D+00 E=-6.028753D-02 MO Center= -1.4D+00, -2.1D-11, -1.7D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.427527 1 Fe dxy 28 -0.726584 1 Fe py 16 0.596387 1 Fe py 25 0.431233 1 Fe py 49 0.332522 1 Fe dxy 19 -0.299354 1 Fe py 135 -0.207431 2 O py 127 -0.101464 2 O py 131 -0.085849 2 O py 81 -0.066232 1 Fe fxxy Vector 31 Occ=0.000000D+00 E=-5.921033D-02 MO Center= 1.6D+00, -7.4D-12, 1.6D-11, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.745599 1 Fe s 27 0.623503 1 Fe px 54 0.616643 1 Fe dxx 57 -0.589398 1 Fe dyy 59 -0.589398 1 Fe dzz 18 0.441811 1 Fe px 15 -0.422624 1 Fe px 133 -0.208098 2 O s 51 -0.152361 1 Fe dyy 53 -0.152361 1 Fe dzz Vector 32 Occ=0.000000D+00 E=-4.240065D-02 MO Center= 1.2D+00, 9.8D-12, 1.2D-11, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.710753 1 Fe s 54 -1.471169 1 Fe dxx 24 -1.050046 1 Fe px 27 0.954639 1 Fe px 7 -0.621730 1 Fe s 57 -0.470638 1 Fe dyy 59 -0.470638 1 Fe dzz 48 -0.316519 1 Fe dxx 133 0.280040 2 O s 134 0.281202 2 O px Vector 33 Occ=0.000000D+00 E=-2.627337D-02 MO Center= -3.1D+00, -1.7D-12, 2.2D-12, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.414368 1 Fe s 133 -2.594632 2 O s 15 2.319958 1 Fe px 57 -2.134278 1 Fe dyy 59 -2.134278 1 Fe dzz 54 -1.805098 1 Fe dxx 7 1.708334 1 Fe s 18 -1.556840 1 Fe px 24 1.508556 1 Fe px 27 -0.967808 1 Fe px Vector 34 Occ=0.000000D+00 E= 2.460101D-02 MO Center= -1.5D-01, -9.8D-13, 1.2D-11, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.428999 1 Fe pz 26 -2.300801 1 Fe pz 29 1.257549 1 Fe pz 20 -1.088120 1 Fe pz 14 0.570996 1 Fe pz 56 0.528413 1 Fe dxz 87 -0.447362 1 Fe fyyz 89 -0.447363 1 Fe fzzz 82 -0.400206 1 Fe fxxz 136 -0.356722 2 O pz Vector 35 Occ=0.000000D+00 E= 2.460101D-02 MO Center= -1.5D-01, 1.2D-11, -1.1D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.428999 1 Fe py 25 -2.300801 1 Fe py 28 1.257549 1 Fe py 19 -1.088120 1 Fe py 13 0.570996 1 Fe py 55 0.528413 1 Fe dxy 86 -0.447363 1 Fe fyyy 88 -0.447362 1 Fe fyzz 81 -0.400206 1 Fe fxxy 135 -0.356722 2 O py Vector 36 Occ=0.000000D+00 E= 5.891992D-02 MO Center= 8.9D-01, -9.4D-13, -1.6D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.587021 1 Fe s 8 3.303739 1 Fe s 57 -2.748057 1 Fe dyy 59 -2.748057 1 Fe dzz 54 -1.974075 1 Fe dxx 15 1.676027 1 Fe px 48 -1.568210 1 Fe dxx 24 -1.393738 1 Fe px 5 -1.294301 1 Fe s 51 -1.174135 1 Fe dyy Vector 37 Occ=0.000000D+00 E= 8.439745D-02 MO Center= -1.7D-01, -1.2D-12, -7.7D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.108455 1 Fe dyy 53 -1.108455 1 Fe dzz 57 -0.799995 1 Fe dyy 59 0.799995 1 Fe dzz 33 -0.344731 1 Fe dyy 35 0.344731 1 Fe dzz 39 -0.077658 1 Fe dyy 41 0.077658 1 Fe dzz 108 0.068655 1 Fe gxxyy 110 -0.068655 1 Fe gxxzz Vector 38 Occ=0.000000D+00 E= 8.439979D-02 MO Center= -1.7D-01, -1.2D-12, -8.2D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.216902 1 Fe dyz 58 -1.600004 1 Fe dyz 34 -0.689456 1 Fe dyz 40 -0.155311 1 Fe dyz 109 0.137307 1 Fe gxxyz 116 0.121637 1 Fe gyyyz 118 0.121637 1 Fe gyzzz 84 0.103746 1 Fe fxyz 147 0.042818 2 O dyz 46 -0.039286 1 Fe dyz Vector 39 Occ=0.000000D+00 E= 9.186741D-02 MO Center= 1.1D-01, 4.2D-12, 4.4D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 5.966208 1 Fe s 24 2.075464 1 Fe px 134 -1.974011 2 O px 51 -1.839206 1 Fe dyy 53 -1.839206 1 Fe dzz 129 -1.811316 2 O s 57 -1.703652 1 Fe dyy 59 -1.703652 1 Fe dzz 133 -1.597158 2 O s 8 1.580213 1 Fe s Vector 40 Occ=0.000000D+00 E= 9.614724D-02 MO Center= 5.2D-01, -4.0D-11, -5.8D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.811012 2 O pz 56 -1.469730 1 Fe dxz 135 1.268788 2 O py 26 -1.199518 1 Fe pz 55 -1.029687 1 Fe dxy 17 -0.900405 1 Fe pz 25 -0.840377 1 Fe py 20 0.637327 1 Fe pz 16 -0.630820 1 Fe py 19 0.446509 1 Fe py Vector 41 Occ=0.000000D+00 E= 9.614724D-02 MO Center= 5.2D-01, -2.2D-12, 4.0D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 1.811012 2 O py 55 -1.469730 1 Fe dxy 136 -1.268788 2 O pz 25 -1.199518 1 Fe py 56 1.029687 1 Fe dxz 16 -0.900405 1 Fe py 26 0.840377 1 Fe pz 19 0.637327 1 Fe py 17 0.630820 1 Fe pz 20 -0.446509 1 Fe pz Vector 42 Occ=0.000000D+00 E= 9.936408D-02 MO Center= 1.1D-01, 4.3D-11, 5.6D-11, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 9.982389 1 Fe s 15 9.952095 1 Fe px 133 -7.146953 2 O s 18 -6.693346 1 Fe px 54 -4.491221 1 Fe dxx 8 4.187876 1 Fe s 134 3.954768 2 O px 57 -3.507968 1 Fe dyy 59 -3.507968 1 Fe dzz 5 1.974814 1 Fe s Vector 43 Occ=0.000000D+00 E= 1.071326D-01 MO Center= 3.5D-01, -4.4D-13, -1.7D-12, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.501563 1 Fe pz 50 3.361521 1 Fe dxz 136 -2.372803 2 O pz 20 -2.111085 1 Fe pz 26 0.879071 1 Fe pz 32 -0.741716 1 Fe dxz 14 0.422814 1 Fe pz 38 -0.322187 1 Fe dxz 82 -0.292702 1 Fe fxxz 56 -0.285417 1 Fe dxz Vector 44 Occ=0.000000D+00 E= 1.071326D-01 MO Center= 3.5D-01, 8.0D-13, -5.6D-13, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.501563 1 Fe py 49 3.361521 1 Fe dxy 135 -2.372803 2 O py 19 -2.111085 1 Fe py 25 0.879071 1 Fe py 31 -0.741716 1 Fe dxy 13 0.422814 1 Fe py 37 -0.322187 1 Fe dxy 81 -0.292702 1 Fe fxxy 55 -0.285417 1 Fe dxy Vector 45 Occ=0.000000D+00 E= 1.479201D-01 MO Center= 3.8D-01, -1.7D-12, -1.8D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 7.859052 2 O s 7 -6.411908 1 Fe s 24 -2.726703 1 Fe px 129 -2.579502 2 O s 15 -1.965489 1 Fe px 57 1.968289 1 Fe dyy 59 1.968289 1 Fe dzz 8 -1.102120 1 Fe s 134 -1.082260 2 O px 18 1.060859 1 Fe px Vector 46 Occ=0.000000D+00 E= 3.454360D-01 MO Center= -6.8D-01, 5.5D-12, 8.6D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 21.130534 1 Fe s 15 17.643417 1 Fe px 133 -12.684024 2 O s 18 -9.816765 1 Fe px 5 5.743099 1 Fe s 51 -5.256049 1 Fe dyy 53 -5.256049 1 Fe dzz 54 -5.102262 1 Fe dxx 57 -5.103414 1 Fe dyy 59 -5.103414 1 Fe dzz Vector 47 Occ=0.000000D+00 E= 3.741345D-01 MO Center= -2.1D-01, -1.2D-13, -1.0D-11, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 8.959775 1 Fe pz 20 -3.671182 1 Fe pz 82 -2.540614 1 Fe fxxz 87 -2.436197 1 Fe fyyz 89 -2.436190 1 Fe fzzz 26 -1.868626 1 Fe pz 14 1.823450 1 Fe pz 72 -0.636737 1 Fe fxxz 77 -0.625597 1 Fe fyyz 79 -0.625598 1 Fe fzzz Vector 48 Occ=0.000000D+00 E= 3.741345D-01 MO Center= -2.1D-01, -6.4D-12, -1.4D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.959775 1 Fe py 19 -3.671182 1 Fe py 81 -2.540614 1 Fe fxxy 86 -2.436190 1 Fe fyyy 88 -2.436197 1 Fe fyzz 25 -1.868626 1 Fe py 13 1.823450 1 Fe py 71 -0.636737 1 Fe fxxy 76 -0.625598 1 Fe fyyy 78 -0.625597 1 Fe fyzz Vector 49 Occ=0.000000D+00 E= 3.854803D-01 MO Center= 2.9D-01, -4.4D-13, 4.3D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 22.383386 1 Fe px 133 -17.419782 2 O s 18 -16.563750 1 Fe px 5 7.689163 1 Fe s 48 5.946358 1 Fe dxx 134 5.676877 2 O px 4 4.650349 1 Fe s 6 -4.448345 1 Fe s 3 4.199820 1 Fe s 7 -2.932062 1 Fe s Vector 50 Occ=0.000000D+00 E= 5.111076D-01 MO Center= -8.6D-02, -2.1D-13, -2.5D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.712107 1 Fe fxyz 40 0.375640 1 Fe dyz 52 -0.312414 1 Fe dyz 34 0.294711 1 Fe dyz 147 0.222581 2 O dyz 74 -0.155445 1 Fe fxyz 116 -0.153537 1 Fe gyyyz 118 -0.153537 1 Fe gyzzz 58 0.113770 1 Fe dyz 64 0.080241 1 Fe fxyz Vector 51 Occ=0.000000D+00 E= 5.111077D-01 MO Center= -8.6D-02, -2.0D-13, -2.4D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.856052 1 Fe fxyy 85 -1.856052 1 Fe fxzz 39 0.187832 1 Fe dyy 41 -0.187832 1 Fe dzz 51 -0.156212 1 Fe dyy 53 0.156212 1 Fe dzz 33 0.147364 1 Fe dyy 35 -0.147364 1 Fe dzz 146 0.111291 2 O dyy 148 -0.111291 2 O dzz Vector 52 Occ=0.000000D+00 E= 5.330763D-01 MO Center= 3.5D-01, -1.3D-13, -9.3D-14, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 33.142251 1 Fe px 18 -24.574168 1 Fe px 133 -15.359730 2 O s 134 6.319408 2 O px 129 5.714870 2 O s 5 4.722559 1 Fe s 80 -4.279597 1 Fe fxxx 48 3.912137 1 Fe dxx 130 -3.311014 2 O px 51 3.179526 1 Fe dyy Vector 53 Occ=0.000000D+00 E= 5.759201D-01 MO Center= -2.0D-01, -4.7D-13, -4.8D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.044566 1 Fe fyzz 87 -1.304307 1 Fe fyyz 86 -0.681536 1 Fe fyyy 89 0.434778 1 Fe fzzz 78 -0.089421 1 Fe fyzz 77 0.057045 1 Fe fyyz 68 0.043758 1 Fe fyzz 76 0.029803 1 Fe fyyy 67 -0.027915 1 Fe fyyz Vector 54 Occ=0.000000D+00 E= 5.759201D-01 MO Center= -2.0D-01, -4.8D-13, -4.8D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 2.044566 1 Fe fyyz 88 1.304307 1 Fe fyzz 89 -0.681536 1 Fe fzzz 86 -0.434778 1 Fe fyyy 77 -0.089421 1 Fe fyyz 78 -0.057045 1 Fe fyzz 67 0.043758 1 Fe fyyz 79 0.029803 1 Fe fzzz 68 0.027915 1 Fe fyzz Vector 55 Occ=0.000000D+00 E= 6.595892D-01 MO Center= -2.5D-01, 1.0D-13, -9.7D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 4.152778 1 Fe dyz 34 3.122663 1 Fe dyz 52 -2.116359 1 Fe dyz 116 -1.451314 1 Fe gyyyz 118 -1.451314 1 Fe gyzzz 109 -1.385908 1 Fe gxxyz 46 0.845368 1 Fe dyz 58 0.721666 1 Fe dyz 84 -0.480361 1 Fe fxyz 94 -0.390777 1 Fe gxxyz Vector 56 Occ=0.000000D+00 E= 6.595898D-01 MO Center= -2.5D-01, 1.3D-13, -9.7D-14, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.076386 1 Fe dyy 41 -2.076386 1 Fe dzz 33 1.561328 1 Fe dyy 35 -1.561328 1 Fe dzz 51 -1.058176 1 Fe dyy 53 1.058176 1 Fe dzz 115 -0.725655 1 Fe gyyyy 119 0.725655 1 Fe gzzzz 108 -0.692952 1 Fe gxxyy 110 0.692952 1 Fe gxxzz Vector 57 Occ=0.000000D+00 E= 6.701831D-01 MO Center= -5.1D-01, 2.4D-13, 4.8D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 3.744053 1 Fe dxz 50 -2.831816 1 Fe dxz 32 2.799337 1 Fe dxz 17 -2.198685 1 Fe pz 20 1.531483 1 Fe pz 107 -1.335342 1 Fe gxxxz 112 -1.286206 1 Fe gxyyz 114 -1.286205 1 Fe gxzzz 82 -1.272857 1 Fe fxxz 136 0.928473 2 O pz Vector 58 Occ=0.000000D+00 E= 6.701831D-01 MO Center= -5.1D-01, 5.7D-13, 2.4D-13, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.744053 1 Fe dxy 49 -2.831816 1 Fe dxy 31 2.799337 1 Fe dxy 16 -2.198685 1 Fe py 19 1.531483 1 Fe py 106 -1.335342 1 Fe gxxxy 111 -1.286205 1 Fe gxyyy 113 -1.286206 1 Fe gxyzz 81 -1.272857 1 Fe fxxy 135 0.928473 2 O py Vector 59 Occ=0.000000D+00 E= 7.422325D-01 MO Center= 2.5D-01, 2.6D-14, 5.1D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 3.128795 1 Fe fxxz 38 2.651681 1 Fe dxz 32 2.111020 1 Fe dxz 132 -1.603631 2 O pz 112 -0.906528 1 Fe gxyyz 114 -0.906528 1 Fe gxzzz 87 -0.862528 1 Fe fyyz 89 -0.862528 1 Fe fzzz 107 -0.756935 1 Fe gxxxz 20 0.614611 1 Fe pz Vector 60 Occ=0.000000D+00 E= 7.422325D-01 MO Center= 2.5D-01, -1.5D-13, 2.5D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 3.128795 1 Fe fxxy 37 2.651681 1 Fe dxy 31 2.111020 1 Fe dxy 131 -1.603631 2 O py 111 -0.906528 1 Fe gxyyy 113 -0.906528 1 Fe gxyzz 86 -0.862528 1 Fe fyyy 88 -0.862528 1 Fe fyzz 106 -0.756935 1 Fe gxxxy 19 0.614611 1 Fe py Vector 61 Occ=0.000000D+00 E= 7.687157D-01 MO Center= 8.4D-01, 1.4D-13, -9.9D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 18.747029 1 Fe px 18 -17.861890 1 Fe px 36 -5.528668 1 Fe dxx 30 -4.739183 1 Fe dxx 7 4.512745 1 Fe s 5 4.350248 1 Fe s 130 -3.129394 2 O px 4 2.617207 1 Fe s 133 -2.477423 2 O s 39 -2.409241 1 Fe dyy Vector 62 Occ=0.000000D+00 E= 8.275923D-01 MO Center= 7.2D-01, -9.1D-12, -4.0D-12, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 11.982630 2 O s 5 -4.904405 1 Fe s 18 -3.231205 1 Fe px 125 -3.223267 2 O s 6 2.934816 1 Fe s 130 -2.574393 2 O px 39 2.406824 1 Fe dyy 41 2.406824 1 Fe dzz 4 -2.311148 1 Fe s 3 -1.949328 1 Fe s Vector 63 Occ=0.000000D+00 E= 8.360414D-01 MO Center= 1.2D+00, 8.1D-12, 6.5D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.088448 2 O py 19 -2.014845 1 Fe py 16 1.944544 1 Fe py 135 -1.777617 2 O py 127 -0.811367 2 O py 25 0.763700 1 Fe py 55 0.695765 1 Fe dxy 37 -0.653385 1 Fe dxy 31 -0.625669 1 Fe dxy 111 0.254375 1 Fe gxyyy Vector 64 Occ=0.000000D+00 E= 8.360414D-01 MO Center= 1.2D+00, -5.1D-14, 2.9D-12, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 2.088448 2 O pz 20 -2.014845 1 Fe pz 17 1.944544 1 Fe pz 136 -1.777617 2 O pz 128 -0.811367 2 O pz 26 0.763700 1 Fe pz 56 0.695765 1 Fe dxz 38 -0.653385 1 Fe dxz 32 -0.625669 1 Fe dxz 112 0.254375 1 Fe gxyyz Vector 65 Occ=0.000000D+00 E= 8.737522D-01 MO Center= 4.7D-01, 1.2D-12, 1.3D-12, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 21.731321 1 Fe px 133 -19.475782 2 O s 5 15.449202 1 Fe s 7 14.264000 1 Fe s 18 -9.399413 1 Fe px 6 -9.273118 1 Fe s 4 9.120731 1 Fe s 39 -8.335841 1 Fe dyy 41 -8.335841 1 Fe dzz 33 -6.365928 1 Fe dyy Vector 66 Occ=0.000000D+00 E= 9.983331D-01 MO Center= -6.0D-02, 6.2D-13, 3.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 55.090481 1 Fe px 18 -40.854713 1 Fe px 133 -29.099494 2 O s 48 14.240547 1 Fe dxx 7 -11.930218 1 Fe s 134 8.527133 2 O px 51 7.868708 1 Fe dyy 53 7.868708 1 Fe dzz 3 5.234146 1 Fe s 12 4.726627 1 Fe px Vector 67 Occ=0.000000D+00 E= 1.239095D+00 MO Center= -1.8D-01, -5.7D-14, -2.6D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 32.925634 1 Fe pz 17 -23.550124 1 Fe pz 82 -5.732171 1 Fe fxxz 87 -5.235768 1 Fe fyyz 89 -5.235767 1 Fe fzzz 14 2.353510 1 Fe pz 23 -1.504730 1 Fe pz 77 -1.173124 1 Fe fyyz 79 -1.173124 1 Fe fzzz 26 -1.121463 1 Fe pz Vector 68 Occ=0.000000D+00 E= 1.239095D+00 MO Center= -1.8D-01, -4.0D-13, -2.8D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 32.925634 1 Fe py 16 -23.550124 1 Fe py 81 -5.732171 1 Fe fxxy 86 -5.235767 1 Fe fyyy 88 -5.235768 1 Fe fyzz 13 2.353510 1 Fe py 22 -1.504730 1 Fe py 76 -1.173124 1 Fe fyyy 78 -1.173124 1 Fe fyzz 25 -1.121463 1 Fe py Vector 69 Occ=0.000000D+00 E= 1.355424D+00 MO Center= 9.8D-01, 4.5D-14, 6.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 2.032428 1 Fe fxyz 147 -1.827025 2 O dyz 109 -0.759366 1 Fe gxxyz 40 0.710569 1 Fe dyz 34 0.588963 1 Fe dyz 46 0.164879 1 Fe dyz 116 -0.136046 1 Fe gyyyz 118 -0.136046 1 Fe gyzzz 74 -0.123588 1 Fe fxyz 101 -0.063531 1 Fe gyyyz Vector 70 Occ=0.000000D+00 E= 1.355424D+00 MO Center= 9.8D-01, 4.5D-14, 5.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.016214 1 Fe fxyy 85 -1.016214 1 Fe fxzz 146 -0.913512 2 O dyy 148 0.913512 2 O dzz 108 -0.379683 1 Fe gxxyy 110 0.379683 1 Fe gxxzz 39 0.355284 1 Fe dyy 41 -0.355284 1 Fe dzz 33 0.294481 1 Fe dyy 35 -0.294481 1 Fe dzz Vector 71 Occ=0.000000D+00 E= 1.368324D+00 MO Center= 1.8D-02, 1.0D-14, -5.8D-15, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 14.292686 2 O s 15 -12.283109 1 Fe px 129 -12.327646 2 O s 80 9.919531 1 Fe fxxx 36 6.796240 1 Fe dxx 30 6.355156 1 Fe dxx 83 5.772519 1 Fe fxyy 85 5.772519 1 Fe fxzz 130 5.073952 2 O px 134 -4.836080 2 O px Vector 72 Occ=0.000000D+00 E= 1.496103D+00 MO Center= 4.0D-01, -1.2D-14, 8.2D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -20.076812 2 O s 15 18.253552 1 Fe px 5 9.100421 1 Fe s 48 6.510798 1 Fe dxx 129 -6.107016 2 O s 134 5.929237 2 O px 4 5.795897 1 Fe s 6 -5.664503 1 Fe s 12 5.285818 1 Fe px 83 -5.093975 1 Fe fxyy Vector 73 Occ=0.000000D+00 E= 1.759960D+00 MO Center= 7.0D-01, -1.1D-14, 7.9D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 8.664240 1 Fe pz 17 -7.059039 1 Fe pz 32 3.854813 1 Fe dxz 38 3.799309 1 Fe dxz 82 2.436340 1 Fe fxxz 145 2.195089 2 O dxz 132 -1.897162 2 O pz 107 -1.543065 1 Fe gxxxz 112 -1.489824 1 Fe gxyyz 114 -1.489823 1 Fe gxzzz Vector 74 Occ=0.000000D+00 E= 1.759960D+00 MO Center= 7.0D-01, 8.4D-14, -3.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 8.664240 1 Fe py 16 -7.059039 1 Fe py 31 3.854813 1 Fe dxy 37 3.799309 1 Fe dxy 81 2.436340 1 Fe fxxy 144 2.195089 2 O dxy 131 -1.897162 2 O py 106 -1.543065 1 Fe gxxxy 111 -1.489823 1 Fe gxyyy 113 -1.489824 1 Fe gxyzz Vector 75 Occ=0.000000D+00 E= 2.037926D+00 MO Center= 8.1D-02, 1.9D-13, -1.4D-13, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -13.215486 2 O s 36 13.101808 1 Fe dxx 30 12.719243 1 Fe dxx 7 -11.626612 1 Fe s 48 9.099383 1 Fe dxx 39 8.784445 1 Fe dyy 41 8.784445 1 Fe dzz 33 8.413451 1 Fe dyy 35 8.413451 1 Fe dzz 5 -7.835712 1 Fe s Vector 76 Occ=0.000000D+00 E= 2.199056D+00 MO Center= -1.7D-01, -3.1D-13, -1.5D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 5.095269 1 Fe dyz 109 -3.868335 1 Fe gxxyz 40 3.800378 1 Fe dyz 116 -3.596504 1 Fe gyyyz 118 -3.596504 1 Fe gyzzz 52 -1.156717 1 Fe dyz 46 0.848501 1 Fe dyz 101 -0.649675 1 Fe gyyyz 103 -0.649675 1 Fe gyzzz 94 -0.622182 1 Fe gxxyz Vector 77 Occ=0.000000D+00 E= 2.199059D+00 MO Center= -1.7D-01, -2.5D-13, -1.6D-13, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.547637 1 Fe dyy 35 -2.547637 1 Fe dzz 108 -1.934171 1 Fe gxxyy 110 1.934171 1 Fe gxxzz 39 1.900190 1 Fe dyy 41 -1.900190 1 Fe dzz 115 -1.798252 1 Fe gyyyy 119 1.798252 1 Fe gzzzz 51 -0.578359 1 Fe dyy 53 0.578359 1 Fe dzz Vector 78 Occ=0.000000D+00 E= 2.202533D+00 MO Center= 7.7D-01, 2.0D-13, 9.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 25.482663 1 Fe px 129 -12.397430 2 O s 5 11.997191 1 Fe s 15 -11.608143 1 Fe px 133 -11.576086 2 O s 39 -6.892921 1 Fe dyy 41 -6.892921 1 Fe dzz 6 -6.810800 1 Fe s 4 6.194142 1 Fe s 130 5.948697 2 O px Vector 79 Occ=0.000000D+00 E= 2.213464D+00 MO Center= -3.0D-01, -2.1D-13, -2.2D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 4.703076 1 Fe dxz 107 -3.628575 1 Fe gxxxz 38 3.455829 1 Fe dxz 112 -3.432764 1 Fe gxyyz 114 -3.432760 1 Fe gxzzz 50 -1.448281 1 Fe dxz 44 0.781504 1 Fe dxz 97 -0.609561 1 Fe gxyyz 99 -0.609561 1 Fe gxzzz 92 -0.578346 1 Fe gxxxz Vector 80 Occ=0.000000D+00 E= 2.213464D+00 MO Center= -3.0D-01, -5.9D-13, -1.1D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.703076 1 Fe dxy 106 -3.628575 1 Fe gxxxy 37 3.455829 1 Fe dxy 111 -3.432760 1 Fe gxyyy 113 -3.432764 1 Fe gxyzz 49 -1.448281 1 Fe dxy 43 0.781504 1 Fe dxy 96 -0.609561 1 Fe gxyyy 98 -0.609561 1 Fe gxyzz 91 -0.578346 1 Fe gxxxy Vector 81 Occ=0.000000D+00 E= 2.282893D+00 MO Center= -2.2D-01, 2.5D-13, 1.3D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 2.249546 1 Fe fxyy 75 -2.249546 1 Fe fxzz 83 -1.190831 1 Fe fxyy 85 1.190831 1 Fe fxzz 33 0.165602 1 Fe dyy 35 -0.165602 1 Fe dzz 115 -0.139093 1 Fe gyyyy 119 0.139093 1 Fe gzzzz 39 0.122371 1 Fe dyy 41 -0.122371 1 Fe dzz Vector 82 Occ=0.000000D+00 E= 2.282893D+00 MO Center= -2.2D-01, 2.5D-13, 1.2D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.499092 1 Fe fxyz 84 -2.381661 1 Fe fxyz 34 0.331218 1 Fe dyz 116 -0.278195 1 Fe gyyyz 118 -0.278195 1 Fe gyzzz 40 0.244754 1 Fe dyz 64 0.237367 1 Fe fxyz 94 -0.073343 1 Fe gxxyz 52 -0.071165 1 Fe dyz 46 0.058123 1 Fe dyz Vector 83 Occ=0.000000D+00 E= 2.313537D+00 MO Center= -2.0D-01, 2.6D-13, 1.3D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.759125 1 Fe fyzz 88 -1.453426 1 Fe fyzz 76 -0.919706 1 Fe fyyy 86 0.484477 1 Fe fyyy 68 0.151751 1 Fe fyzz 66 -0.050583 1 Fe fyyy 113 -0.036843 1 Fe gxyzz 77 -0.028882 1 Fe fyyz Vector 84 Occ=0.000000D+00 E= 2.313537D+00 MO Center= -2.0D-01, 2.6D-13, 1.3D-13, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.759125 1 Fe fyyz 87 -1.453426 1 Fe fyyz 79 -0.919706 1 Fe fzzz 89 0.484477 1 Fe fzzz 67 0.151751 1 Fe fyyz 69 -0.050583 1 Fe fzzz 112 -0.036843 1 Fe gxyyz 78 0.028882 1 Fe fyzz Vector 85 Occ=0.000000D+00 E= 2.356982D+00 MO Center= -4.4D-01, -3.9D-13, -3.3D-13, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 17.972590 1 Fe px 133 -11.682695 2 O s 18 -11.143961 1 Fe px 48 5.220917 1 Fe dxx 134 3.284930 2 O px 33 3.047263 1 Fe dyy 35 3.047263 1 Fe dzz 39 2.823681 1 Fe dyy 41 2.823681 1 Fe dzz 83 -2.589007 1 Fe fxyy Vector 86 Occ=0.000000D+00 E= 2.488346D+00 MO Center= 8.9D-02, -1.5D-14, 1.8D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.994402 1 Fe fxxz 145 1.208973 2 O dxz 82 -0.649587 1 Fe fxxz 112 0.581346 1 Fe gxyyz 114 0.581350 1 Fe gxzzz 87 0.569575 1 Fe fyyz 89 0.569574 1 Fe fzzz 38 0.528529 1 Fe dxz 77 -0.504020 1 Fe fyyz 79 -0.504019 1 Fe fzzz Vector 87 Occ=0.000000D+00 E= 2.488346D+00 MO Center= 8.9D-02, 2.5D-13, 3.9D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 2.994402 1 Fe fxxy 144 1.208973 2 O dxy 81 -0.649587 1 Fe fxxy 111 0.581350 1 Fe gxyyy 113 0.581346 1 Fe gxyzz 86 0.569574 1 Fe fyyy 88 0.569575 1 Fe fyzz 37 0.528529 1 Fe dxy 76 -0.504019 1 Fe fyyy 78 -0.504020 1 Fe fyzz Vector 88 Occ=0.000000D+00 E= 2.699526D+00 MO Center= 9.9D-01, -1.1D-15, -1.6D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 6.935884 2 O s 133 -4.691892 2 O s 18 3.873105 1 Fe px 7 2.656946 1 Fe s 146 -2.630854 2 O dyy 148 -2.630854 2 O dzz 15 -2.364291 1 Fe px 143 -2.255212 2 O dxx 125 -1.675784 2 O s 39 -1.420214 1 Fe dyy Vector 89 Occ=0.000000D+00 E= 2.863255D+00 MO Center= 8.8D-01, -1.1D-14, 1.1D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 6.504675 1 Fe px 18 -5.076142 1 Fe px 129 -2.772003 2 O s 143 2.586740 2 O dxx 70 -2.304776 1 Fe fxxx 5 1.772067 1 Fe s 105 -1.708325 1 Fe gxxxx 130 -1.704957 2 O px 39 -1.636724 1 Fe dyy 41 -1.636724 1 Fe dzz Vector 90 Occ=0.000000D+00 E= 2.937053D+00 MO Center= -2.0D-01, 1.6D-14, -5.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 6.515866 1 Fe gxyzz 111 -2.171958 1 Fe gxyyy 112 1.046456 1 Fe gxyyz 98 -0.647862 1 Fe gxyzz 114 -0.348819 1 Fe gxzzz 96 0.215951 1 Fe gxyyy 97 -0.104047 1 Fe gxyyz 99 0.034682 1 Fe gxzzz Vector 91 Occ=0.000000D+00 E= 2.937053D+00 MO Center= -2.0D-01, 1.6D-14, -5.0D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 6.515866 1 Fe gxyyz 114 -2.171958 1 Fe gxzzz 113 -1.046456 1 Fe gxyzz 97 -0.647862 1 Fe gxyyz 111 0.348819 1 Fe gxyyy 99 0.215951 1 Fe gxzzz 98 0.104047 1 Fe gxyzz 96 -0.034682 1 Fe gxyyy Vector 92 Occ=0.000000D+00 E= 2.965856D+00 MO Center= -2.0D-01, 3.9D-14, 7.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 3.109500 1 Fe gyyyz 118 -3.109500 1 Fe gyzzz 101 -0.305993 1 Fe gyyyz 103 0.305993 1 Fe gyzzz Vector 93 Occ=0.000000D+00 E= 2.965859D+00 MO Center= -2.0D-01, 3.9D-14, 7.0D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 4.662702 1 Fe gyyzz 115 -0.778148 1 Fe gyyyy 119 -0.778148 1 Fe gzzzz 102 -0.459384 1 Fe gyyzz 100 0.076297 1 Fe gyyyy 104 0.076297 1 Fe gzzzz 4 -0.047251 1 Fe s Vector 94 Occ=0.000000D+00 E= 3.073466D+00 MO Center= -1.5D-01, 3.1D-14, 6.0D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 7.091399 1 Fe gxxyz 116 -1.379858 1 Fe gyyyz 118 -1.379858 1 Fe gyzzz 94 -0.708391 1 Fe gxxyz 84 0.656718 1 Fe fxyz 147 -0.651855 2 O dyz 34 0.309037 1 Fe dyz 40 0.292333 1 Fe dyz 74 -0.220160 1 Fe fxyz 46 0.080026 1 Fe dyz Vector 95 Occ=0.000000D+00 E= 3.073466D+00 MO Center= -1.5D-01, 3.0D-14, 3.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 3.545699 1 Fe gxxyy 110 -3.545699 1 Fe gxxzz 115 -0.689928 1 Fe gyyyy 119 0.689928 1 Fe gzzzz 93 -0.354192 1 Fe gxxyy 95 0.354192 1 Fe gxxzz 83 0.328360 1 Fe fxyy 85 -0.328360 1 Fe fxzz 146 -0.325927 2 O dyy 148 0.325927 2 O dzz Vector 96 Occ=0.000000D+00 E= 3.093812D+00 MO Center= -2.2D-01, 1.0D-14, 1.9D-13, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 71.621305 1 Fe pz 17 -59.661129 1 Fe pz 82 -6.247947 1 Fe fxxz 87 -5.994240 1 Fe fyyz 89 -5.994239 1 Fe fzzz 14 3.990626 1 Fe pz 23 -3.451106 1 Fe pz 77 -3.458405 1 Fe fyyz 79 -3.458404 1 Fe fzzz 72 -3.308446 1 Fe fxxz Vector 97 Occ=0.000000D+00 E= 3.093812D+00 MO Center= -2.2D-01, -5.4D-14, 6.3D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 71.621305 1 Fe py 16 -59.661129 1 Fe py 81 -6.247947 1 Fe fxxy 86 -5.994239 1 Fe fyyy 88 -5.994240 1 Fe fyzz 13 3.990626 1 Fe py 22 -3.451106 1 Fe py 76 -3.458404 1 Fe fyyy 78 -3.458405 1 Fe fyzz 71 -3.308446 1 Fe fxxy Vector 98 Occ=0.000000D+00 E= 3.200172D+00 MO Center= -3.2D-01, -2.1D-13, -1.3D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 60.838555 1 Fe px 15 -43.165085 1 Fe px 133 -11.804739 2 O s 80 -9.522087 1 Fe fxxx 83 -7.950877 1 Fe fxyy 85 -7.950877 1 Fe fxzz 129 6.767291 2 O s 12 5.131519 1 Fe px 73 -3.990531 1 Fe fxyy 75 -3.990531 1 Fe fxzz Vector 99 Occ=0.000000D+00 E= 3.464710D+00 MO Center= 1.2D-01, -4.3D-15, 2.3D-14, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.124480 1 Fe pz 17 -8.730510 1 Fe pz 112 -3.526573 1 Fe gxyyz 114 -3.526582 1 Fe gxzzz 107 3.091851 1 Fe gxxxz 38 2.472416 1 Fe dxz 32 2.339631 1 Fe dxz 145 1.759501 2 O dxz 132 -1.519620 2 O pz 82 1.461477 1 Fe fxxz Vector 100 Occ=0.000000D+00 E= 3.464710D+00 MO Center= 1.2D-01, 4.3D-14, -4.1D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.124480 1 Fe py 16 -8.730510 1 Fe py 111 -3.526582 1 Fe gxyyy 113 -3.526573 1 Fe gxyzz 106 3.091851 1 Fe gxxxy 37 2.472416 1 Fe dxy 31 2.339631 1 Fe dxy 144 1.759501 2 O dxy 131 -1.519620 2 O py 81 1.461477 1 Fe fxxy Vector 101 Occ=0.000000D+00 E= 3.845027D+00 MO Center= -4.1D-02, 1.3D-14, 1.9D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 29.810178 1 Fe px 15 -18.902777 1 Fe px 133 -7.978903 2 O s 129 -6.811028 2 O s 30 5.396482 1 Fe dxx 36 5.276444 1 Fe dxx 108 -4.769789 1 Fe gxxyy 110 -4.769789 1 Fe gxxzz 12 3.712269 1 Fe px 83 -3.538923 1 Fe fxyy Vector 102 Occ=0.000000D+00 E= 4.858845D+00 MO Center= 1.0D+00, 5.9D-15, -4.7D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 4.729490 1 Fe py 16 -4.076396 1 Fe py 127 -1.680886 2 O py 106 1.325747 1 Fe gxxxy 111 -1.299337 1 Fe gxyyy 113 -1.299334 1 Fe gxyzz 123 1.234844 2 O py 37 0.738252 1 Fe dxy 144 0.722602 2 O dxy 31 0.691636 1 Fe dxy Vector 103 Occ=0.000000D+00 E= 4.858845D+00 MO Center= 1.0D+00, 8.7D-16, 1.1D-14, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.729490 1 Fe pz 17 -4.076396 1 Fe pz 128 -1.680886 2 O pz 107 1.325747 1 Fe gxxxz 112 -1.299334 1 Fe gxyyz 114 -1.299337 1 Fe gxzzz 124 1.234844 2 O pz 38 0.738252 1 Fe dxz 145 0.722602 2 O dxz 32 0.691636 1 Fe dxz Vector 104 Occ=0.000000D+00 E= 4.870209D+00 MO Center= -2.4D-01, 5.1D-14, -5.7D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.211620 1 Fe s 39 7.906778 1 Fe dyy 41 7.906778 1 Fe dzz 36 7.557372 1 Fe dxx 33 7.141950 1 Fe dyy 35 7.141950 1 Fe dzz 30 6.785402 1 Fe dxx 48 5.545996 1 Fe dxx 51 5.284339 1 Fe dyy 53 5.284339 1 Fe dzz Vector 105 Occ=0.000000D+00 E= 6.282494D+00 MO Center= 9.8D-01, -1.9D-14, -1.1D-14, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 25.441316 1 Fe px 15 -18.534550 1 Fe px 129 -5.782821 2 O s 30 4.807634 1 Fe dxx 133 -4.782355 2 O s 36 4.326089 1 Fe dxx 130 3.262804 2 O px 126 2.899689 2 O px 6 -2.295116 1 Fe s 143 -2.169031 2 O dxx Vector 106 Occ=0.000000D+00 E= 6.321655D+00 MO Center= 1.8D-02, 1.7D-14, 4.2D-14, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.357076 1 Fe gxxxz 112 2.927059 1 Fe gxyyz 114 2.927059 1 Fe gxzzz 32 -2.059010 1 Fe dxz 44 2.017102 1 Fe dxz 17 -1.587316 1 Fe pz 38 -1.413269 1 Fe dxz 20 1.062077 1 Fe pz 145 0.830082 2 O dxz 139 -0.717313 2 O dxz Vector 107 Occ=0.000000D+00 E= 6.321655D+00 MO Center= 1.8D-02, 4.5D-14, 1.6D-14, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 3.357076 1 Fe gxxxy 111 2.927059 1 Fe gxyyy 113 2.927059 1 Fe gxyzz 31 -2.059010 1 Fe dxy 43 2.017102 1 Fe dxy 16 -1.587316 1 Fe py 37 -1.413269 1 Fe dxy 19 1.062077 1 Fe py 144 0.830082 2 O dxy 138 -0.717313 2 O dxy Vector 108 Occ=0.000000D+00 E= 6.338586D+00 MO Center= -8.7D-02, -2.6D-14, -1.3D-14, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.426905 1 Fe gxxyz 116 3.279740 1 Fe gyyyz 118 3.279740 1 Fe gyzzz 34 -2.654234 1 Fe dyz 46 2.025434 1 Fe dyz 40 -1.927495 1 Fe dyz 141 0.555672 2 O dyz 52 0.532472 1 Fe dyz 147 -0.298446 2 O dyz 94 -0.228072 1 Fe gxxyz Vector 109 Occ=0.000000D+00 E= 6.338590D+00 MO Center= -8.7D-02, -4.0D-14, -9.3D-15, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 1.713458 1 Fe gxxyy 110 -1.713458 1 Fe gxxzz 115 1.639870 1 Fe gyyyy 119 -1.639870 1 Fe gzzzz 33 -1.327125 1 Fe dyy 35 1.327125 1 Fe dzz 45 1.012723 1 Fe dyy 47 -1.012723 1 Fe dzz 39 -0.963742 1 Fe dyy 41 0.963742 1 Fe dzz Vector 110 Occ=0.000000D+00 E= 6.425897D+00 MO Center= 1.1D+00, -1.5D-15, -1.3D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.891955 2 O dyz 116 -1.117852 1 Fe gyyyz 118 -1.117852 1 Fe gyzzz 147 -1.041743 2 O dyz 34 0.945056 1 Fe dyz 40 0.783012 1 Fe dyz 84 0.551555 1 Fe fxyz 109 -0.545457 1 Fe gxxyz 46 -0.516391 1 Fe dyz 52 -0.116051 1 Fe dyz Vector 111 Occ=0.000000D+00 E= 6.425897D+00 MO Center= 1.1D+00, -2.0D-15, -2.7D-16, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.945974 2 O dyy 142 -0.945974 2 O dzz 115 -0.558950 1 Fe gyyyy 119 0.558950 1 Fe gzzzz 146 -0.520869 2 O dyy 148 0.520869 2 O dzz 33 0.472550 1 Fe dyy 35 -0.472550 1 Fe dzz 39 0.391519 1 Fe dyy 41 -0.391519 1 Fe dzz Vector 112 Occ=0.000000D+00 E= 6.443557D+00 MO Center= 4.3D-01, -1.8D-14, -2.0D-14, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 13.053127 1 Fe px 18 -12.797322 1 Fe px 21 3.195285 1 Fe px 70 -3.162814 1 Fe fxxx 129 2.913322 2 O s 73 -2.403122 1 Fe fxyy 75 -2.403122 1 Fe fxzz 133 2.282478 2 O s 12 1.972855 1 Fe px 105 -1.765200 1 Fe gxxxx Vector 113 Occ=0.000000D+00 E= 6.751274D+00 MO Center= 8.0D-01, -3.6D-17, 2.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.279842 1 Fe py 19 3.276050 1 Fe py 71 -2.973265 1 Fe fxxy 76 -2.758453 1 Fe fyyy 78 -2.758452 1 Fe fyzz 81 -2.626174 1 Fe fxxy 22 2.333716 1 Fe py 31 -2.204243 1 Fe dxy 37 -1.979935 1 Fe dxy 138 1.777047 2 O dxy Vector 114 Occ=0.000000D+00 E= 6.751274D+00 MO Center= 8.0D-01, 3.1D-15, 2.9D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.279842 1 Fe pz 20 3.276050 1 Fe pz 72 -2.973265 1 Fe fxxz 77 -2.758452 1 Fe fyyz 79 -2.758453 1 Fe fzzz 82 -2.626174 1 Fe fxxz 23 2.333716 1 Fe pz 32 -2.204243 1 Fe dxz 38 -1.979935 1 Fe dxz 139 1.777047 2 O dxz Vector 115 Occ=0.000000D+00 E= 6.891384D+00 MO Center= -2.3D-01, 5.7D-14, 3.1D-14, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 13.154809 1 Fe px 133 -8.115508 2 O s 12 7.727388 1 Fe px 73 -5.989504 1 Fe fxyy 75 -5.989504 1 Fe fxzz 83 -5.673884 1 Fe fxyy 85 -5.673884 1 Fe fxzz 70 -5.551200 1 Fe fxxx 80 -5.502639 1 Fe fxxx 21 3.663553 1 Fe px Vector 116 Occ=0.000000D+00 E= 6.962703D+00 MO Center= -1.9D-02, -4.7D-14, -3.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 11.618754 1 Fe py 13 9.112076 1 Fe py 76 -7.599841 1 Fe fyyy 78 -7.599839 1 Fe fyzz 71 -7.495411 1 Fe fxxy 22 6.452402 1 Fe py 86 -4.642195 1 Fe fyyy 88 -4.642196 1 Fe fyzz 81 -4.276731 1 Fe fxxy 138 -0.710600 2 O dxy Vector 117 Occ=0.000000D+00 E= 6.962703D+00 MO Center= -1.9D-02, 6.3D-15, -3.5D-14, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 11.618754 1 Fe pz 14 9.112076 1 Fe pz 77 -7.599839 1 Fe fyyz 79 -7.599841 1 Fe fzzz 72 -7.495411 1 Fe fxxz 23 6.452402 1 Fe pz 87 -4.642196 1 Fe fyyz 89 -4.642195 1 Fe fzzz 82 -4.276731 1 Fe fxxz 139 -0.710600 2 O dxz Vector 118 Occ=0.000000D+00 E= 7.473900D+00 MO Center= 3.2D-01, 1.2D-15, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 7.868587 1 Fe px 18 7.288011 1 Fe px 70 -5.917922 1 Fe fxxx 73 -5.889007 1 Fe fxyy 75 -5.889007 1 Fe fxzz 21 4.827270 1 Fe px 15 4.508410 1 Fe px 80 -3.947748 1 Fe fxxx 133 -3.959156 2 O s 83 -3.717395 1 Fe fxyy Vector 119 Occ=0.000000D+00 E= 8.456086D+00 MO Center= -2.0D-01, -2.4D-14, -1.3D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.563455 1 Fe fyzz 78 -1.327493 1 Fe fyzz 66 -0.854477 1 Fe fyyy 88 0.521855 1 Fe fyzz 76 0.442492 1 Fe fyyy 86 -0.173952 1 Fe fyyy 98 -0.045799 1 Fe gxyzz Vector 120 Occ=0.000000D+00 E= 8.456086D+00 MO Center= -2.0D-01, -2.4D-14, -1.3D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 2.563455 1 Fe fyyz 77 -1.327493 1 Fe fyyz 69 -0.854477 1 Fe fzzz 87 0.521855 1 Fe fyyz 79 0.442492 1 Fe fzzz 89 -0.173952 1 Fe fzzz 97 -0.045799 1 Fe gxyyz Vector 121 Occ=0.000000D+00 E= 8.459556D+00 MO Center= -2.0D-01, 3.3D-14, 3.1D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 2.093167 1 Fe fxyy 65 -2.093167 1 Fe fxzz 73 -1.079893 1 Fe fxyy 75 1.079893 1 Fe fxzz 83 0.433107 1 Fe fxyy 85 -0.433107 1 Fe fxzz Vector 122 Occ=0.000000D+00 E= 8.459558D+00 MO Center= -2.0D-01, 3.2D-14, 3.0D-14, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.186335 1 Fe fxyz 74 -2.159786 1 Fe fxyz 84 0.866216 1 Fe fxyz 94 0.048959 1 Fe gxxyz 141 0.033129 2 O dyz 147 -0.027227 2 O dyz Vector 123 Occ=0.000000D+00 E= 8.571221D+00 MO Center= -2.1D-01, -1.3D-16, 8.7D-15, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 2.638368 1 Fe fxxz 20 -1.534383 1 Fe pz 72 -1.421390 1 Fe fxxz 17 1.334886 1 Fe pz 82 0.689354 1 Fe fxxz 67 -0.655925 1 Fe fyyz 69 -0.655952 1 Fe fzzz 77 0.481267 1 Fe fyyz 79 0.481280 1 Fe fzzz 97 0.377261 1 Fe gxyyz Vector 124 Occ=0.000000D+00 E= 8.571221D+00 MO Center= -2.1D-01, 8.1D-15, 1.7D-15, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 2.638368 1 Fe fxxy 19 -1.534383 1 Fe py 71 -1.421390 1 Fe fxxy 16 1.334886 1 Fe py 81 0.689354 1 Fe fxxy 66 -0.655952 1 Fe fyyy 68 -0.655925 1 Fe fyzz 76 0.481280 1 Fe fyyy 78 0.481267 1 Fe fyzz 96 0.377319 1 Fe gxyyy Vector 125 Occ=0.000000D+00 E= 9.190847D+00 MO Center= -2.0D-01, -3.4D-16, -4.9D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.382020 1 Fe gxyzz 113 -3.372670 1 Fe gxyzz 96 -2.460610 1 Fe gxyyy 111 1.124180 1 Fe gxyyy 97 0.049266 1 Fe gxyyz Vector 126 Occ=0.000000D+00 E= 9.190847D+00 MO Center= -2.0D-01, -7.5D-17, -5.1D-15, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.382020 1 Fe gxyyz 112 -3.372670 1 Fe gxyyz 99 -2.460610 1 Fe gxzzz 114 1.124180 1 Fe gxzzz 98 -0.049266 1 Fe gxyzz Vector 127 Occ=0.000000D+00 E= 9.197047D+00 MO Center= -2.0D-01, -3.1D-15, -1.1D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480334 1 Fe gyyyz 103 -3.480334 1 Fe gyzzz 116 -1.592910 1 Fe gyyyz 118 1.592910 1 Fe gyzzz Vector 128 Occ=0.000000D+00 E= 9.197057D+00 MO Center= -2.0D-01, -3.1D-15, -1.1D-14, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 5.221297 1 Fe gyyzz 117 -2.387771 1 Fe gyyzz 100 -0.869686 1 Fe gyyyy 104 -0.869686 1 Fe gzzzz 115 0.399028 1 Fe gyyyy 119 0.399028 1 Fe gzzzz 4 0.039749 1 Fe s Vector 129 Occ=0.000000D+00 E= 9.248963D+00 MO Center= -2.0D-01, 2.9D-15, -1.2D-15, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.976986 1 Fe gxxyy 95 -3.976986 1 Fe gxxzz 108 -1.912824 1 Fe gxxyy 110 1.912824 1 Fe gxxzz 100 -0.661382 1 Fe gyyyy 104 0.661382 1 Fe gzzzz 115 0.341996 1 Fe gyyyy 119 -0.341996 1 Fe gzzzz 146 0.109607 2 O dyy 148 -0.109607 2 O dzz Vector 130 Occ=0.000000D+00 E= 9.248974D+00 MO Center= -2.0D-01, 2.9D-15, -1.5D-15, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 7.953969 1 Fe gxxyz 109 -3.825653 1 Fe gxxyz 101 -1.322769 1 Fe gyyyz 103 -1.322769 1 Fe gyzzz 116 0.683982 1 Fe gyyyz 118 0.683982 1 Fe gyzzz 147 0.219212 2 O dyz 84 -0.188222 1 Fe fxyz 40 -0.073992 1 Fe dyz 34 -0.069774 1 Fe dyz Vector 131 Occ=0.000000D+00 E= 9.375368D+00 MO Center= -9.6D-02, -5.7D-15, -1.4D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 11.460043 1 Fe px 18 -10.235492 1 Fe px 93 2.423593 1 Fe gxxyy 95 2.423593 1 Fe gxxzz 70 -2.135690 1 Fe fxxx 129 -1.830949 2 O s 108 -1.675435 1 Fe gxxyy 110 -1.675435 1 Fe gxxzz 21 1.581611 1 Fe px 12 1.386296 1 Fe px Vector 132 Occ=0.000000D+00 E= 9.492121D+00 MO Center= -1.8D-01, -2.7D-15, -3.3D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.961721 1 Fe gxxxz 97 -2.754000 1 Fe gxyyz 99 -2.754158 1 Fe gxzzz 107 -2.222624 1 Fe gxxxz 20 -2.099123 1 Fe pz 112 1.949863 1 Fe gxyyz 114 1.949934 1 Fe gxzzz 17 1.770197 1 Fe pz 32 -0.757163 1 Fe dxz 38 -0.742592 1 Fe dxz Vector 133 Occ=0.000000D+00 E= 9.492121D+00 MO Center= -1.8D-01, 8.3D-15, -2.8D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.961721 1 Fe gxxxy 96 -2.754158 1 Fe gxyyy 98 -2.754000 1 Fe gxyzz 106 -2.222624 1 Fe gxxxy 19 -2.099123 1 Fe py 111 1.949934 1 Fe gxyyy 113 1.949863 1 Fe gxyzz 16 1.770197 1 Fe py 31 -0.757163 1 Fe dxy 37 -0.742592 1 Fe dxy Vector 134 Occ=0.000000D+00 E= 9.820240D+00 MO Center= 2.2D-02, -3.2D-15, -6.6D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 18.930894 1 Fe px 15 -16.551209 1 Fe px 93 2.685433 1 Fe gxxyy 95 2.685433 1 Fe gxxzz 108 -2.402474 1 Fe gxxyy 110 -2.402474 1 Fe gxxzz 133 -2.165035 2 O s 21 -1.919183 1 Fe px 30 1.921248 1 Fe dxx 70 1.904673 1 Fe fxxx Vector 135 Occ=0.000000D+00 E= 1.090116D+01 MO Center= -2.2D-01, 2.7D-14, -5.7D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.124076 1 Fe s 3 8.482348 1 Fe s 48 7.349377 1 Fe dxx 51 7.131309 1 Fe dyy 53 7.131309 1 Fe dzz 93 -6.393839 1 Fe gxxyy 95 -6.393839 1 Fe gxxzz 102 -6.316619 1 Fe gyyzz 117 -5.632569 1 Fe gyyzz 108 -5.571037 1 Fe gxxyy Vector 136 Occ=0.000000D+00 E= 1.738689D+01 MO Center= 1.2D+00, -1.3D-16, 1.4D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 7.947574 2 O s 129 6.628967 2 O s 140 -3.313695 2 O dyy 142 -3.313695 2 O dzz 137 -3.231779 2 O dxx 30 -2.722778 1 Fe dxx 146 -2.591942 2 O dyy 148 -2.591942 2 O dzz 143 -2.340179 2 O dxx 18 -2.170188 1 Fe px Vector 137 Occ=0.000000D+00 E= 1.797959D+01 MO Center= -2.1D-01, -9.4D-15, -3.8D-15, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 10.289936 1 Fe py 13 9.250866 1 Fe py 71 -4.399817 1 Fe fxxy 76 -4.407217 1 Fe fyyy 78 -4.407217 1 Fe fyzz 16 -4.173365 1 Fe py 61 -3.260806 1 Fe fxxy 66 -3.257570 1 Fe fyyy 68 -3.257570 1 Fe fyzz 22 2.528756 1 Fe py Vector 138 Occ=0.000000D+00 E= 1.797959D+01 MO Center= -2.1D-01, -1.5D-15, 2.9D-14, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 10.289936 1 Fe pz 14 9.250866 1 Fe pz 72 -4.399817 1 Fe fxxz 77 -4.407217 1 Fe fyyz 79 -4.407217 1 Fe fzzz 17 -4.173365 1 Fe pz 62 -3.260806 1 Fe fxxz 67 -3.257570 1 Fe fyyz 69 -3.257570 1 Fe fzzz 23 2.528756 1 Fe pz Vector 139 Occ=0.000000D+00 E= 1.813558D+01 MO Center= -2.1D-01, 9.9D-16, -3.9D-15, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.103901 1 Fe px 18 7.242637 1 Fe px 70 -4.926054 1 Fe fxxx 73 -4.691524 1 Fe fxyy 75 -4.691524 1 Fe fxzz 63 -3.333242 1 Fe fxyy 65 -3.333242 1 Fe fxzz 60 -3.252578 1 Fe fxxx 133 -3.051054 2 O s 83 -3.000577 1 Fe fxyy Vector 140 Occ=0.000000D+00 E= 1.852017D+01 MO Center= -2.0D-01, -2.4D-15, 5.9D-16, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 9.002031 1 Fe dyy 35 -9.002031 1 Fe dzz 45 -7.431339 1 Fe dyy 47 7.431339 1 Fe dzz 93 -6.008327 1 Fe gxxyy 95 6.008327 1 Fe gxxzz 100 -6.004720 1 Fe gyyyy 104 6.004720 1 Fe gzzzz 108 -4.786827 1 Fe gxxyy 110 4.786827 1 Fe gxxzz Vector 141 Occ=0.000000D+00 E= 1.852023D+01 MO Center= -2.0D-01, 1.9D-15, 4.4D-15, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 18.004067 1 Fe dyz 46 -14.862680 1 Fe dyz 94 -12.016657 1 Fe gxxyz 101 -12.009439 1 Fe gyyyz 103 -12.009439 1 Fe gyzzz 109 -9.573660 1 Fe gxxyz 116 -9.591059 1 Fe gyyyz 118 -9.591059 1 Fe gyzzz 40 -2.278619 1 Fe dyz 52 -0.665139 1 Fe dyz Vector 142 Occ=0.000000D+00 E= 1.864972D+01 MO Center= -2.0D-01, -1.6D-15, 1.0D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 18.263576 1 Fe dxz 44 -14.921022 1 Fe dxz 97 -12.105810 1 Fe gxyyz 99 -12.105811 1 Fe gxzzz 92 -12.027976 1 Fe gxxxz 107 -9.874421 1 Fe gxxxz 112 -9.699025 1 Fe gxyyz 114 -9.699023 1 Fe gxzzz 38 -2.121913 1 Fe dxz 20 -1.266433 1 Fe pz Vector 143 Occ=0.000000D+00 E= 1.864972D+01 MO Center= -2.0D-01, -6.8D-15, -7.6D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 18.263576 1 Fe dxy 43 -14.921022 1 Fe dxy 96 -12.105811 1 Fe gxyyy 98 -12.105810 1 Fe gxyzz 91 -12.027976 1 Fe gxxxy 106 -9.874421 1 Fe gxxxy 111 -9.699023 1 Fe gxyyy 113 -9.699025 1 Fe gxyzz 37 -2.121913 1 Fe dxy 19 -1.266433 1 Fe py Vector 144 Occ=0.000000D+00 E= 1.888039D+01 MO Center= -2.3D-01, 3.0D-14, -2.7D-14, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 36.121323 1 Fe s 5 26.710891 1 Fe s 33 -26.679960 1 Fe dyy 35 -26.679960 1 Fe dzz 30 -23.899492 1 Fe dxx 6 17.959285 1 Fe s 7 12.471700 1 Fe s 45 11.805714 1 Fe dyy 47 11.805714 1 Fe dzz 4 -10.058509 1 Fe s Vector 145 Occ=0.000000D+00 E= 1.944031D+01 MO Center= -1.5D-01, -3.6D-15, -6.8D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 16.137653 1 Fe dxx 42 -10.224681 1 Fe dxx 90 -7.718009 1 Fe gxxxx 105 -7.229967 1 Fe gxxxx 18 -5.995344 1 Fe px 102 5.878539 1 Fe gyyzz 3 -5.709677 1 Fe s 117 4.860117 1 Fe gyyzz 93 -4.789657 1 Fe gxxyy 95 -4.789657 1 Fe gxxzz Vector 146 Occ=0.000000D+00 E= 6.077085D+01 MO Center= -2.1D-01, 5.4D-15, -2.6D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 77.052565 1 Fe s 30 -44.406429 1 Fe dxx 33 -44.089223 1 Fe dyy 35 -44.089223 1 Fe dzz 5 35.875722 1 Fe s 2 29.177342 1 Fe s 4 -24.829749 1 Fe s 6 20.587560 1 Fe s 7 15.912113 1 Fe s 51 12.050699 1 Fe dyy Vector 147 Occ=0.000000D+00 E= 6.708156D+01 MO Center= 1.2D+00, 1.9D-16, -2.4D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 6.649447 2 O s 125 5.781299 2 O s 121 -4.393049 2 O s 18 -3.547042 1 Fe px 120 2.723217 2 O s 15 2.671603 1 Fe px 140 -2.420923 2 O dyy 142 -2.420923 2 O dzz 146 -2.379453 2 O dyy 148 -2.379453 2 O dzz Line search: step= 0.50 grad=-1.5D-01 hess= 6.7D-02 energy= -1338.288707 mode=downhill new step= 1.11 predicted energy= -1338.313595 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Fe 26.0000 -0.25021154 0.00000000 0.00000000 2 O 8.0000 1.26063095 0.00000000 0.00000000 Atomic Mass ----------- Fe 55.934900 O 15.994910 Effective nuclear repulsion energy (a.u.) 72.8526424874 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 6.7643641051 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Fe aug-cc-pVTZ 25 119 8s7p5d3f2g O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 2 No. of electrons : 33 Alpha electrons : 19 Beta electrons : 14 Charge : 1 Spin multiplicity: 6 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 148 number of shells: 36 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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. --- ---------- --------- --------- --------- Fe 1.40 112 14.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 161 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 !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 3.68D-07 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe formula=Fe1O1 charge=1 mult=6 ---------------------------------------------- Quadratically convergent UKS Convergence threshold : 5.000E-04 Maximum no. of iterations : 5001 Integral*density screening: 1.000E-10 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -1338.3196860182 2.26D-01 4.78D-02 911.7 2 -1338.3243367206 1.53D-02 3.98D-03 940.5 3 -1338.3243807176 3.86D-03 1.01D-03 983.4 4 -1338.3243848980 1.30D-03 3.40D-04 1025.5 5 -1338.3243854149 4.62D-04 1.23D-04 1060.4 Total DFT energy = -1338.324385414884 One electron energy = -1983.168774803823 Coulomb energy = 635.639150356513 Exchange-Corr. energy = -63.647403454946 Nuclear repulsion energy = 72.852642487373 Numeric. integr. density = 33.000003782847 Total iterative time = 155.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.551019D+02 MO Center= -2.5D-01, -3.2D-18, 5.0D-18, r^2= 1.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988357 1 Fe s 2 -0.161793 1 Fe s 3 0.042322 1 Fe s Vector 2 Occ=1.000000D+00 E=-2.994127D+01 MO Center= -2.5D-01, 1.4D-15, 1.3D-15, r^2= 2.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.974207 1 Fe s 1 0.177478 1 Fe s 5 0.076889 1 Fe s 4 -0.057150 1 Fe s 3 0.046258 1 Fe s 6 0.040944 1 Fe s 7 0.036202 1 Fe s 33 -0.034169 1 Fe dyy 35 -0.034169 1 Fe dzz 30 -0.031933 1 Fe dxx Vector 3 Occ=1.000000D+00 E=-2.588243D+01 MO Center= -2.5D-01, 8.3D-17, -1.1D-15, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.999576 1 Fe pz 17 -0.072827 1 Fe pz 20 0.060762 1 Fe pz 10 -0.036535 1 Fe py Vector 4 Occ=1.000000D+00 E=-2.588243D+01 MO Center= -2.5D-01, -9.3D-16, -9.1D-18, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999576 1 Fe py 16 -0.072827 1 Fe py 19 0.060762 1 Fe py 11 0.036535 1 Fe pz Vector 5 Occ=1.000000D+00 E=-2.585932D+01 MO Center= -2.5D-01, 2.4D-17, 6.2D-17, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000080 1 Fe px 15 -0.073182 1 Fe px 18 0.059202 1 Fe px Vector 6 Occ=1.000000D+00 E=-1.907508D+01 MO Center= 1.3D+00, -4.4D-16, -7.3D-16, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.552923 2 O s 121 0.461861 2 O s 129 0.039624 2 O s 125 0.026018 2 O s Vector 7 Occ=1.000000D+00 E=-3.734195D+00 MO Center= -2.5D-01, 4.4D-14, 4.5D-14, r^2= 2.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.839349 1 Fe s 4 -0.235661 1 Fe s 6 -0.087219 1 Fe s 33 0.074787 1 Fe dyy 35 0.074787 1 Fe dzz 5 0.061415 1 Fe s 30 0.055947 1 Fe dxx 2 -0.049902 1 Fe s 48 0.045337 1 Fe dxx 51 0.040279 1 Fe dyy Vector 8 Occ=1.000000D+00 E=-2.559144D+00 MO Center= -2.5D-01, 1.7D-14, -5.1D-14, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.005606 1 Fe pz 20 0.224793 1 Fe pz 17 -0.218345 1 Fe pz 13 -0.062219 1 Fe py 23 -0.032576 1 Fe pz Vector 9 Occ=1.000000D+00 E=-2.559144D+00 MO Center= -2.5D-01, -6.3D-14, 9.1D-15, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.005606 1 Fe py 19 0.224793 1 Fe py 16 -0.218345 1 Fe py 14 0.062219 1 Fe pz 22 -0.032576 1 Fe py Vector 10 Occ=1.000000D+00 E=-2.527439D+00 MO Center= -2.4D-01, 1.9D-14, 1.6D-14, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.991577 1 Fe px 15 -0.206968 1 Fe px 18 0.197104 1 Fe px 21 -0.035330 1 Fe px Vector 11 Occ=1.000000D+00 E=-1.153654D+00 MO Center= 1.1D+00, -5.7D-14, -2.0D-13, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.598257 2 O s 129 0.360161 2 O s 121 -0.194474 2 O s 30 0.178806 1 Fe dxx 12 -0.139206 1 Fe px 120 -0.127314 2 O s 18 0.111173 1 Fe px 3 -0.094211 1 Fe s 33 -0.063635 1 Fe dyy 35 -0.063635 1 Fe dzz Vector 12 Occ=1.000000D+00 E=-6.862597D-01 MO Center= 5.6D-01, -2.6D-13, -4.2D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.719836 1 Fe dxx 33 -0.327175 1 Fe dyy 35 -0.327175 1 Fe dzz 126 -0.295888 2 O px 122 -0.209147 2 O px 129 -0.207786 2 O s 130 -0.166095 2 O px 18 0.162461 1 Fe px 125 -0.160347 2 O s 15 -0.135851 1 Fe px Vector 13 Occ=1.000000D+00 E=-6.827726D-01 MO Center= 3.0D-01, 5.2D-13, -1.2D-13, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.247949 1 Fe dxy 32 -0.307196 1 Fe dxz 127 0.257566 2 O py 131 0.187738 2 O py 123 0.174914 2 O py 19 0.105053 1 Fe py 16 -0.067659 1 Fe py 49 0.065833 1 Fe dxy 128 -0.063403 2 O pz 132 -0.046214 2 O pz Vector 14 Occ=1.000000D+00 E=-6.827726D-01 MO Center= 3.0D-01, 2.7D-13, 9.9D-13, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.247949 1 Fe dxz 31 0.307196 1 Fe dxy 128 0.257566 2 O pz 132 0.187738 2 O pz 124 0.174914 2 O pz 20 0.105053 1 Fe pz 17 -0.067659 1 Fe pz 50 0.065833 1 Fe dxz 127 0.063403 2 O py 131 0.046214 2 O py Vector 15 Occ=1.000000D+00 E=-6.535779D-01 MO Center= -2.5D-01, -5.0D-14, -7.3D-15, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.670759 1 Fe dyz 52 0.073575 1 Fe dyz 46 0.043457 1 Fe dyz 40 -0.035081 1 Fe dyz 116 0.031696 1 Fe gyyyz 118 0.031696 1 Fe gyzzz 109 0.028034 1 Fe gxxyz Vector 16 Occ=1.000000D+00 E=-6.535777D-01 MO Center= -2.5D-01, -4.3D-14, -1.1D-14, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.835379 1 Fe dyy 35 -0.835379 1 Fe dzz 51 0.036788 1 Fe dyy 53 -0.036788 1 Fe dzz Vector 17 Occ=1.000000D+00 E=-5.240843D-01 MO Center= 5.9D-01, 1.8D-14, 3.0D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.069985 1 Fe dxz 128 -0.369329 2 O pz 132 -0.317388 2 O pz 124 -0.251803 2 O pz 20 -0.180412 1 Fe pz 14 0.055125 1 Fe pz 38 -0.052662 1 Fe dxz 82 -0.050809 1 Fe fxxz 50 0.049945 1 Fe dxz 17 0.046911 1 Fe pz Vector 18 Occ=1.000000D+00 E=-5.240843D-01 MO Center= 5.9D-01, 6.3D-14, 6.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.069985 1 Fe dxy 127 -0.369329 2 O py 131 -0.317388 2 O py 123 -0.251803 2 O py 19 -0.180412 1 Fe py 13 0.055125 1 Fe py 37 -0.052662 1 Fe dxy 81 -0.050809 1 Fe fxxy 49 0.049945 1 Fe dxy 16 0.046911 1 Fe py Vector 19 Occ=1.000000D+00 E=-5.149337D-01 MO Center= 2.7D-01, 1.3D-13, -1.2D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.420777 1 Fe dxx 33 -0.327775 1 Fe dyy 35 -0.327775 1 Fe dzz 126 0.261603 2 O px 18 -0.254335 1 Fe px 4 -0.212119 1 Fe s 3 0.200880 1 Fe s 130 0.191046 2 O px 122 0.182750 2 O px 15 0.170158 1 Fe px Vector 20 Occ=0.000000D+00 E=-3.907061D-01 MO Center= -7.0D-01, 4.3D-14, 3.2D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.338786 1 Fe dxx 18 0.320917 1 Fe px 5 -0.241155 1 Fe s 4 -0.236385 1 Fe s 126 -0.211541 2 O px 130 -0.170636 2 O px 6 0.164656 1 Fe s 122 -0.145769 2 O px 33 0.142207 1 Fe dyy 35 0.142207 1 Fe dzz Vector 21 Occ=0.000000D+00 E=-2.570011D-01 MO Center= -4.3D-01, 1.8D-13, -2.4D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.974969 1 Fe pz 26 0.306035 1 Fe pz 32 0.200014 1 Fe dxz 132 -0.150088 2 O pz 128 -0.148733 2 O pz 20 -0.123504 1 Fe pz 50 -0.114068 1 Fe dxz 124 -0.100892 2 O pz 136 -0.082274 2 O pz 38 -0.076809 1 Fe dxz Vector 22 Occ=0.000000D+00 E=-2.570011D-01 MO Center= -4.3D-01, -9.5D-14, 3.2D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.974969 1 Fe py 25 0.306035 1 Fe py 31 0.200014 1 Fe dxy 131 -0.150088 2 O py 127 -0.148733 2 O py 19 -0.123504 1 Fe py 49 -0.114068 1 Fe dxy 123 -0.100892 2 O py 135 -0.082274 2 O py 37 -0.076809 1 Fe dxy Vector 23 Occ=0.000000D+00 E=-1.624710D-01 MO Center= 2.8D-01, -1.4D-12, -1.2D-12, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.908978 1 Fe px 24 0.582354 1 Fe px 7 0.480169 1 Fe s 18 -0.454773 1 Fe px 129 -0.256507 2 O s 30 0.207580 1 Fe dxx 125 -0.189124 2 O s 48 -0.137828 1 Fe dxx 54 -0.113838 1 Fe dxx 133 -0.112679 2 O s Vector 24 Occ=0.000000D+00 E=-1.187315D-01 MO Center= -2.0D+00, 3.9D-12, 3.6D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.725526 1 Fe s 5 -0.428415 1 Fe s 7 0.372681 1 Fe s 24 -0.336175 1 Fe px 6 0.282220 1 Fe s 4 -0.260569 1 Fe s 27 -0.215914 1 Fe px 15 0.115959 1 Fe px 130 -0.080139 2 O px 30 -0.077864 1 Fe dxx Vector 25 Occ=0.000000D+00 E=-9.561674D-02 MO Center= -2.5D-01, 1.9D-12, 2.1D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.617061 1 Fe dyy 59 -0.617061 1 Fe dzz 51 0.334563 1 Fe dyy 53 -0.334563 1 Fe dzz 33 -0.112902 1 Fe dyy 35 0.112902 1 Fe dzz 39 0.051083 1 Fe dyy 41 -0.051083 1 Fe dzz Vector 26 Occ=0.000000D+00 E=-9.561652D-02 MO Center= -2.5D-01, 1.8D-12, 2.0D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.234132 1 Fe dyz 52 0.669112 1 Fe dyz 34 -0.225796 1 Fe dyz 40 0.102175 1 Fe dyz Vector 27 Occ=0.000000D+00 E=-8.478267D-02 MO Center= 9.4D-01, -9.5D-13, -3.8D-12, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.732119 1 Fe pz 56 0.688652 1 Fe dxz 17 -0.587385 1 Fe pz 50 0.321373 1 Fe dxz 26 0.241063 1 Fe pz 20 0.158376 1 Fe pz 32 -0.102436 1 Fe dxz 14 -0.048239 1 Fe pz 82 -0.048129 1 Fe fxxz 128 -0.041766 2 O pz Vector 28 Occ=0.000000D+00 E=-8.478267D-02 MO Center= 9.4D-01, -9.4D-12, -3.8D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.732119 1 Fe py 55 0.688652 1 Fe dxy 16 -0.587385 1 Fe py 49 0.321373 1 Fe dxy 25 0.241063 1 Fe py 19 0.158376 1 Fe py 31 -0.102436 1 Fe dxy 13 -0.048239 1 Fe py 81 -0.048129 1 Fe fxxy 127 -0.041766 2 O py Vector 29 Occ=0.000000D+00 E=-7.833200D-02 MO Center= -1.6D+00, -5.3D-13, -3.6D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.354209 1 Fe dxz 17 0.811782 1 Fe pz 29 -0.560779 1 Fe pz 50 0.500199 1 Fe dxz 20 -0.309577 1 Fe pz 136 -0.236833 2 O pz 32 -0.120577 1 Fe dxz 26 0.101260 1 Fe pz 132 -0.098001 2 O pz 128 -0.097407 2 O pz Vector 30 Occ=0.000000D+00 E=-7.833200D-02 MO Center= -1.6D+00, -8.8D-12, -1.1D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.354209 1 Fe dxy 16 0.811782 1 Fe py 28 -0.560779 1 Fe py 49 0.500199 1 Fe dxy 19 -0.309577 1 Fe py 135 -0.236833 2 O py 31 -0.120577 1 Fe dxy 25 0.101260 1 Fe py 131 -0.098001 2 O py 127 -0.097407 2 O py Vector 31 Occ=0.000000D+00 E=-7.493898D-02 MO Center= 1.8D+00, 1.0D-11, 4.7D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.627714 1 Fe dxx 8 0.566293 1 Fe s 27 0.522012 1 Fe px 57 -0.494137 1 Fe dyy 59 -0.494137 1 Fe dzz 129 -0.332112 2 O s 133 -0.325529 2 O s 48 0.242989 1 Fe dxx 51 -0.221109 1 Fe dyy 53 -0.221109 1 Fe dzz Vector 32 Occ=0.000000D+00 E=-5.004670D-02 MO Center= 2.2D-01, -2.1D-12, -2.9D-12, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.392529 1 Fe s 24 -1.149432 1 Fe px 27 1.131707 1 Fe px 54 -0.982316 1 Fe dxx 7 -0.869548 1 Fe s 15 -0.781207 1 Fe px 133 0.721131 2 O s 18 0.366534 1 Fe px 129 0.273245 2 O s 48 -0.226611 1 Fe dxx Vector 33 Occ=0.000000D+00 E=-4.039045D-02 MO Center= -2.7D+00, -4.7D-12, -3.3D-12, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.627840 1 Fe s 57 -1.753369 1 Fe dyy 59 -1.753369 1 Fe dzz 15 1.685147 1 Fe px 54 -1.672367 1 Fe dxx 133 -1.613499 2 O s 18 -1.128480 1 Fe px 24 0.931803 1 Fe px 27 -0.684266 1 Fe px 5 0.650312 1 Fe s Vector 34 Occ=0.000000D+00 E= 4.243411D-04 MO Center= -1.8D-01, -5.5D-13, 3.8D-12, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.554889 1 Fe pz 26 -2.333530 1 Fe pz 29 1.439676 1 Fe pz 20 -0.731447 1 Fe pz 14 0.426873 1 Fe pz 87 -0.294347 1 Fe fyyz 89 -0.294350 1 Fe fzzz 82 -0.285933 1 Fe fxxz 56 0.243898 1 Fe dxz 136 -0.120701 2 O pz Vector 35 Occ=0.000000D+00 E= 4.243411D-04 MO Center= -1.8D-01, 8.8D-12, 1.3D-13, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.554889 1 Fe py 25 -2.333530 1 Fe py 28 1.439676 1 Fe py 19 -0.731447 1 Fe py 13 0.426873 1 Fe py 86 -0.294350 1 Fe fyyy 88 -0.294347 1 Fe fyzz 81 -0.285933 1 Fe fxxy 55 0.243898 1 Fe dxy 135 -0.120701 2 O py Vector 36 Occ=0.000000D+00 E= 3.622933D-02 MO Center= 8.2D-01, 1.4D-12, 7.5D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.415996 1 Fe s 7 2.366495 1 Fe s 24 -2.017945 1 Fe px 57 -1.781081 1 Fe dyy 59 -1.781081 1 Fe dzz 48 -1.588841 1 Fe dxx 133 1.389563 2 O s 27 0.985927 1 Fe px 54 -0.982300 1 Fe dxx 5 -0.959401 1 Fe s Vector 37 Occ=0.000000D+00 E= 4.650466D-02 MO Center= -2.5D-01, 4.2D-13, 1.8D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.037873 1 Fe dyy 53 -1.037873 1 Fe dzz 57 -0.889454 1 Fe dyy 59 0.889454 1 Fe dzz 33 -0.262907 1 Fe dyy 35 0.262907 1 Fe dzz 108 0.046209 1 Fe gxxyy 110 -0.046209 1 Fe gxxzz 115 0.045584 1 Fe gyyyy 119 -0.045584 1 Fe gzzzz Vector 38 Occ=0.000000D+00 E= 4.650547D-02 MO Center= -2.5D-01, 4.2D-13, 3.5D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.075738 1 Fe dyz 58 -1.778900 1 Fe dyz 34 -0.525799 1 Fe dyz 109 0.092408 1 Fe gxxyz 116 0.091161 1 Fe gyyyz 118 0.091161 1 Fe gyzzz 40 -0.040454 1 Fe dyz 147 0.035527 2 O dyz Vector 39 Occ=0.000000D+00 E= 6.682431D-02 MO Center= -2.2D-01, -1.3D-12, -1.4D-12, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 8.640255 1 Fe s 8 3.659898 1 Fe s 57 -3.160878 1 Fe dyy 59 -3.160878 1 Fe dzz 54 -3.061779 1 Fe dxx 133 -2.634511 2 O s 51 -2.134154 1 Fe dyy 53 -2.134154 1 Fe dzz 15 1.980111 1 Fe px 24 1.472619 1 Fe px Vector 40 Occ=0.000000D+00 E= 7.120887D-02 MO Center= -2.2D-01, 2.1D-14, 9.8D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.749797 1 Fe dxz 56 -1.404467 1 Fe dxz 17 1.291933 1 Fe pz 20 -0.720673 1 Fe pz 32 -0.562605 1 Fe dxz 136 -0.551802 2 O pz 132 -0.265909 2 O pz 14 0.150128 1 Fe pz 82 -0.138210 1 Fe fxxz 38 -0.133984 1 Fe dxz Vector 41 Occ=0.000000D+00 E= 7.120887D-02 MO Center= -2.2D-01, 1.6D-12, 4.1D-14, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.749797 1 Fe dxy 55 -1.404467 1 Fe dxy 16 1.291933 1 Fe py 19 -0.720673 1 Fe py 31 -0.562605 1 Fe dxy 135 -0.551802 2 O py 131 -0.265909 2 O py 13 0.150128 1 Fe py 81 -0.138210 1 Fe fxxy 37 -0.133984 1 Fe dxy Vector 42 Occ=0.000000D+00 E= 8.198581D-02 MO Center= 4.9D-01, -7.6D-13, 3.8D-12, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 8.543250 1 Fe px 7 7.766404 1 Fe s 133 -6.268252 2 O s 18 -5.845571 1 Fe px 134 4.009477 2 O px 8 3.798386 1 Fe s 54 -3.724434 1 Fe dxx 57 -3.074964 1 Fe dyy 59 -3.074964 1 Fe dzz 4 1.467385 1 Fe s Vector 43 Occ=0.000000D+00 E= 8.492733D-02 MO Center= 1.1D+00, -5.2D-13, -5.5D-12, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 2.930869 2 O pz 17 -2.525376 1 Fe pz 20 1.468781 1 Fe pz 26 -1.446837 1 Fe pz 50 -1.447647 1 Fe dxz 56 -1.343300 1 Fe dxz 132 -0.393420 2 O pz 32 0.353252 1 Fe dxz 14 -0.341154 1 Fe pz 29 0.298826 1 Fe pz Vector 44 Occ=0.000000D+00 E= 8.492733D-02 MO Center= 1.1D+00, -4.8D-13, -4.7D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 2.930869 2 O py 16 -2.525376 1 Fe py 19 1.468781 1 Fe py 25 -1.446837 1 Fe py 49 -1.447647 1 Fe dxy 55 -1.343300 1 Fe dxy 131 -0.393420 2 O py 31 0.353252 1 Fe dxy 13 -0.341154 1 Fe py 28 0.298826 1 Fe py Vector 45 Occ=0.000000D+00 E= 1.245821D-01 MO Center= 4.3D-01, -2.0D-14, 8.2D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 4.818155 2 O s 7 -3.503552 1 Fe s 24 -2.699450 1 Fe px 129 -2.601376 2 O s 15 1.913210 1 Fe px 18 -1.345669 1 Fe px 57 1.127688 1 Fe dyy 59 1.127688 1 Fe dzz 5 0.669541 1 Fe s 27 0.618378 1 Fe px Vector 46 Occ=0.000000D+00 E= 2.969163D-01 MO Center= -1.6D-01, 2.9D-12, 2.3D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 25.645573 1 Fe px 133 -18.667738 2 O s 7 17.749062 1 Fe s 18 -15.759779 1 Fe px 5 6.876812 1 Fe s 134 5.574319 2 O px 4 5.199638 1 Fe s 54 -4.247084 1 Fe dxx 57 -4.177142 1 Fe dyy 59 -4.177142 1 Fe dzz Vector 47 Occ=0.000000D+00 E= 3.217212D-01 MO Center= -2.4D-01, 1.9D-14, -3.0D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 9.370531 1 Fe pz 20 -4.203164 1 Fe pz 82 -2.401962 1 Fe fxxz 87 -2.327835 1 Fe fyyz 89 -2.327809 1 Fe fzzz 26 -2.062764 1 Fe pz 14 1.776847 1 Fe pz 29 0.662270 1 Fe pz 77 -0.607776 1 Fe fyyz 79 -0.607779 1 Fe fzzz Vector 48 Occ=0.000000D+00 E= 3.217212D-01 MO Center= -2.4D-01, -2.4D-12, -2.2D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.370531 1 Fe py 19 -4.203164 1 Fe py 81 -2.401962 1 Fe fxxy 86 -2.327809 1 Fe fyyy 88 -2.327835 1 Fe fyzz 25 -2.062764 1 Fe py 13 1.776847 1 Fe py 28 0.662270 1 Fe py 76 -0.607779 1 Fe fyyy 78 -0.607776 1 Fe fyzz Vector 49 Occ=0.000000D+00 E= 3.350402D-01 MO Center= -2.3D-01, 4.8D-13, 1.2D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 12.134991 1 Fe s 15 -10.891163 1 Fe px 133 9.583305 2 O s 18 8.595604 1 Fe px 48 -6.592445 1 Fe dxx 51 -4.328901 1 Fe dyy 53 -4.328901 1 Fe dzz 5 -4.161833 1 Fe s 134 -3.456216 2 O px 57 -3.430297 1 Fe dyy Vector 50 Occ=0.000000D+00 E= 4.721926D-01 MO Center= -1.4D-01, 5.0D-14, -1.4D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.873061 1 Fe fxyy 85 -1.873061 1 Fe fxzz 146 0.110273 2 O dyy 148 -0.110273 2 O dzz 73 -0.065378 1 Fe fxyy 75 0.065378 1 Fe fxzz 63 0.041167 1 Fe fxyy 65 -0.041167 1 Fe fxzz 51 -0.031648 1 Fe dyy 53 0.031648 1 Fe dzz Vector 51 Occ=0.000000D+00 E= 4.721927D-01 MO Center= -1.4D-01, 5.0D-14, -1.5D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.746122 1 Fe fxyz 147 0.220546 2 O dyz 74 -0.130756 1 Fe fxyz 64 0.082333 1 Fe fxyz 52 -0.063275 1 Fe dyz 40 0.038499 1 Fe dyz 34 0.033470 1 Fe dyz Vector 52 Occ=0.000000D+00 E= 4.864508D-01 MO Center= 3.8D-01, 9.3D-14, 1.9D-13, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 32.272269 1 300 0.246111 11 F s 329 -0.206094 12 F s 151 0.190251 6 F s 122 -0.177216 5 F s 441 0.158830 16 F s 238 -0.152217 9 F s 155 0.128539 6 F s 126 -0.125887 5 F s Vector 26 Occ=2.000000D+00 E=-1.258361D+00 MO Center= 7.0D-01, -5.7D-01, -8.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.356143 8 F s 238 -0.334299 9 F s 213 0.261442 8 F s 242 -0.244383 9 F s 325 0.194760 12 F s 296 -0.188436 11 F s 329 0.144067 12 F s 300 -0.138732 11 F s 122 -0.136045 5 F s 205 -0.118131 8 F s Vector 27 Occ=2.000000D+00 E=-1.249761D+00 MO Center= -1.4D+00, 1.5D+00, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.398135 3 F s 6 0.388765 1 F s 68 -0.275437 3 F s 10 0.270834 1 F s 151 0.145147 6 F s 122 -0.137766 5 F s 60 0.131126 3 F s 2 -0.128175 1 F s 155 0.106575 6 F s 126 -0.104774 5 F s Vector 28 Occ=2.000000D+00 E=-8.606322D-01 MO Center= 1.2D-01, -1.6D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289019 7 C s 267 0.263913 10 C s 93 0.244415 4 C s 275 -0.170966 10 C s 101 -0.168635 4 C s 43 0.159267 2 C s 362 0.141279 13 C s 354 0.133633 13 C s 188 -0.127455 7 C s 35 0.121580 2 C s Vector 29 Occ=2.000000D+00 E=-8.218857D-01 MO Center= -3.1D-01, 1.3D-01, -8.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275397 4 C s 267 -0.252704 10 C s 35 0.241683 2 C s 354 -0.216733 13 C s 101 -0.194074 4 C s 275 0.153343 10 C s 151 -0.119616 6 F s 296 0.107978 11 F s 122 -0.103813 5 F s 155 -0.103022 6 F s Vector 30 Occ=2.000000D+00 E=-7.765380D-01 MO Center= -1.5D-01, 5.9D-02, -7.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333255 7 C s 180 -0.291969 7 C s 35 0.253835 2 C s 354 0.251676 13 C s 362 -0.202316 13 C s 238 0.113770 9 F s 209 0.112281 8 F s 270 0.112595 10 C pz 43 -0.110295 2 C s 412 -0.105425 15 F s Vector 31 Occ=2.000000D+00 E=-7.337232D-01 MO Center= 3.3D-02, -2.9D-02, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.495501 10 C s 101 -0.348650 4 C s 362 -0.329249 13 C s 354 0.239440 13 C s 43 0.225671 2 C s 267 -0.203997 10 C s 35 -0.199516 2 C s 93 0.184538 4 C s 181 -0.124484 7 C px 412 -0.097570 15 F s Vector 32 Occ=2.000000D+00 E=-6.964297D-01 MO Center= 1.8D-01, -1.8D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.484122 7 C s 101 -0.433352 4 C s 275 -0.360137 10 C s 180 -0.168460 7 C s 93 0.167259 4 C s 362 0.164374 13 C s 43 0.144505 2 C s 354 -0.139861 13 C s 267 0.136038 10 C s 385 -0.124956 14 F py Vector 33 Occ=2.000000D+00 E=-6.638529D-01 MO Center= -3.3D-02, -1.0D-01, 1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.255163 4 C s 188 -0.234877 7 C s 275 0.198092 10 C s 43 -0.176004 2 C s 270 0.128569 10 C pz 94 0.114888 4 C px 35 0.113225 2 C s 357 -0.112857 13 C pz 125 0.111799 5 F pz 93 -0.110382 4 C s Vector 34 Occ=2.000000D+00 E=-6.545532D-01 MO Center= 9.1D-01, -2.0D-01, 1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.217723 10 C s 362 -0.216777 13 C s 413 0.155754 15 F px 385 0.124165 14 F py 327 0.120767 12 F py 357 -0.118927 13 C pz 417 0.117315 15 F px 412 0.110048 15 F s 416 0.109762 15 F s 409 0.108163 15 F px Vector 35 Occ=2.000000D+00 E=-6.526172D-01 MO Center= 4.6D-01, -1.3D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.393900 7 C s 275 -0.316584 10 C s 442 0.184969 16 F px 355 -0.143194 13 C px 445 -0.138424 16 F s 446 0.137455 16 F px 356 0.129088 13 C py 438 0.128544 16 F px 441 -0.126084 16 F s 327 -0.122917 12 F py Vector 36 Occ=2.000000D+00 E=-6.401811D-01 MO Center= -3.5D-01, -3.4D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.375171 4 C s 43 -0.278805 2 C s 211 -0.161914 8 F py 125 0.135074 5 F pz 215 -0.128651 8 F py 97 0.124292 4 C s 182 0.114292 7 C py 207 -0.112547 8 F py 129 0.109568 5 F pz 442 -0.109434 16 F px Vector 37 Occ=2.000000D+00 E=-6.332815D-01 MO Center= -1.3D-01, 1.6D-01, 4.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.313324 10 C s 188 -0.266068 7 C s 37 -0.129905 2 C py 385 -0.126411 14 F py 9 0.125335 1 F pz 95 0.118450 4 C py 39 0.110590 2 C s 184 -0.104298 7 C s 327 0.104487 12 F py 13 0.101817 1 F pz Vector 38 Occ=2.000000D+00 E=-6.316498D-01 MO Center= -4.3D-01, -2.0D-01, -7.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.249190 4 C s 188 -0.225175 7 C s 96 -0.154320 4 C pz 153 0.121229 6 F py 413 0.121604 15 F px 123 -0.112846 5 F px 154 0.113271 6 F pz 9 0.105238 1 F pz 92 -0.102023 4 C pz 183 -0.099580 7 C pz Vector 39 Occ=2.000000D+00 E=-6.134856D-01 MO Center= -3.5D-01, 3.2D-01, -7.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.184167 10 C s 67 0.124634 3 F pz 124 -0.113594 5 F py 183 0.113670 7 C pz 38 -0.111999 2 C pz 154 0.111221 6 F pz 8 0.102363 1 F py 68 -0.102127 3 F s 327 0.100636 12 F py 240 0.099931 9 F py Vector 40 Occ=2.000000D+00 E=-6.083484D-01 MO Center= 7.6D-01, 2.6D-01, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.229207 11 F px 301 0.169000 11 F px 101 -0.165713 4 C s 293 0.158127 11 F px 268 -0.154074 10 C px 275 0.146422 10 C s 327 -0.137052 12 F py 43 0.129028 2 C s 300 0.128887 11 F s 188 -0.110214 7 C s Vector 41 Occ=2.000000D+00 E=-5.994347D-01 MO Center= -1.2D-01, -3.6D-02, -8.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204427 4 C s 188 -0.181769 7 C s 241 -0.181826 9 F pz 211 0.172799 8 F py 9 0.141761 1 F pz 245 -0.132965 9 F pz 182 -0.128335 7 C py 237 -0.125488 9 F pz 215 0.123490 8 F py 207 0.118948 8 F py Vector 42 Occ=2.000000D+00 E=-5.894034D-01 MO Center= -8.9D-01, 7.2D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.197149 7 C s 36 0.182967 2 C px 67 0.176893 3 F pz 7 0.149804 1 F px 43 -0.139344 2 C s 71 0.139288 3 F pz 101 0.131014 4 C s 11 0.126853 1 F px 39 -0.125939 2 C s 32 0.123753 2 C px Vector 43 Occ=2.000000D+00 E=-5.869787D-01 MO Center= -1.1D+00, 5.1D-01, -8.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.173424 7 C s 9 0.168569 1 F pz 38 -0.152210 2 C pz 154 -0.139234 6 F pz 275 0.139561 10 C s 65 -0.138296 3 F px 13 0.127129 1 F pz 8 0.123024 1 F py 96 0.123096 4 C pz 5 0.115971 1 F pz Vector 44 Occ=2.000000D+00 E=-5.285188D-01 MO Center= 1.1D+00, -1.7D-01, 4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.342436 10 C s 188 -0.260078 7 C s 326 0.188408 12 F px 362 -0.180298 13 C s 101 0.164987 4 C s 330 0.165701 12 F px 415 -0.153244 15 F pz 298 0.150996 11 F py 386 -0.139191 14 F pz 322 0.132118 12 F px Vector 45 Occ=2.000000D+00 E=-5.205332D-01 MO Center= -1.6D-02, -4.5D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.243830 4 C s 43 -0.170520 2 C s 152 -0.159414 6 F px 299 0.154060 11 F pz 123 -0.149721 5 F px 239 -0.148313 9 F px 127 -0.138038 5 F px 156 -0.134001 6 F px 303 0.134458 11 F pz 444 0.131525 16 F pz Vector 46 Occ=2.000000D+00 E=-5.164503D-01 MO Center= 6.6D-01, -3.8D-01, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.198629 14 F pz 443 -0.190813 16 F py 414 -0.168278 15 F py 390 0.164322 14 F pz 447 -0.158633 16 F py 415 -0.146649 15 F pz 188 0.142245 7 C s 275 -0.141266 10 C s 418 -0.141439 15 F py 382 0.138339 14 F pz Vector 47 Occ=2.000000D+00 E=-5.144807D-01 MO Center= 2.6D-01, -3.2D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.514218 7 C s 101 -0.389932 4 C s 275 -0.276670 10 C s 444 0.206927 16 F pz 384 -0.205164 14 F px 388 -0.173274 14 F px 448 0.174059 16 F pz 440 0.143803 16 F pz 380 -0.142956 14 F px 43 0.134009 2 C s Vector 48 Occ=2.000000D+00 E=-5.069357D-01 MO Center= -1.8D-01, -2.2D-01, 6.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.177062 6 F py 384 0.163902 14 F px 157 0.152140 6 F py 388 0.141078 14 F px 8 0.133537 1 F py 212 0.130671 8 F pz 149 0.123111 6 F py 12 0.117916 1 F py 326 0.116317 12 F px 216 0.114628 8 F pz Vector 49 Occ=2.000000D+00 E=-5.013020D-01 MO Center= -1.6D-01, 3.6D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.428699 4 C s 188 -0.412380 7 C s 328 0.240222 12 F pz 189 0.223904 7 C px 332 0.212456 12 F pz 102 0.187948 4 C px 124 -0.167432 5 F py 324 0.167979 12 F pz 8 -0.143243 1 F py 128 -0.141732 5 F py Vector 50 Occ=2.000000D+00 E=-4.927251D-01 MO Center= 6.8D-02, 5.6D-02, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.320153 7 C s 101 -0.236180 4 C s 275 -0.173193 10 C s 66 -0.155644 3 F py 70 -0.136926 3 F py 328 -0.136265 12 F pz 210 0.130340 8 F px 443 -0.125921 16 F py 332 -0.121092 12 F pz 386 -0.119717 14 F pz Vector 51 Occ=2.000000D+00 E=-4.869207D-01 MO Center= -1.0D+00, -4.2D-01, -8.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480263 10 C s 188 -0.299411 7 C s 362 -0.233071 13 C s 152 0.228450 6 F px 156 0.193026 6 F px 123 -0.186014 5 F px 153 -0.176835 6 F py 127 -0.163275 5 F px 148 0.159352 6 F px 124 0.155941 5 F py Vector 52 Occ=2.000000D+00 E=-4.853310D-01 MO Center= 7.9D-01, -6.0D-02, 1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.566663 4 C s 43 -0.309116 2 C s 239 -0.217201 9 F px 299 -0.200279 11 F pz 243 -0.189385 9 F px 188 -0.188339 7 C s 303 -0.174967 11 F pz 235 -0.151890 9 F px 444 -0.151989 16 F pz 295 -0.139981 11 F pz Vector 53 Occ=2.000000D+00 E=-4.809336D-01 MO Center= 2.8D-02, -7.0D-02, 6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.353458 10 C s 188 -0.235770 7 C s 386 -0.187105 14 F pz 390 -0.170635 14 F pz 65 -0.136816 3 F px 414 -0.133350 15 F py 382 -0.131326 14 F pz 189 -0.128874 7 C px 413 -0.128072 15 F px 415 0.120061 15 F pz Vector 54 Occ=2.000000D+00 E=-4.730510D-01 MO Center= -1.4D-02, 1.7D-01, -3.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.452038 10 C s 188 -0.310183 7 C s 362 -0.218058 13 C s 210 0.187664 8 F px 65 -0.169686 3 F px 214 0.160859 8 F px 239 -0.155035 9 F px 69 -0.146500 3 F px 7 0.144884 1 F px 243 -0.132998 9 F px Vector 55 Occ=2.000000D+00 E=-4.704103D-01 MO Center= 2.3D-01, 2.6D-01, 3.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 0.176483 11 F pz 303 0.148508 11 F pz 7 -0.147555 1 F px 413 -0.140298 15 F px 11 -0.126192 1 F px 43 0.126016 2 C s 443 0.124733 16 F py 295 0.123166 11 F pz 101 -0.120484 4 C s 415 0.119429 15 F pz Vector 56 Occ=2.000000D+00 E=-4.655648D-01 MO Center= -7.5D-02, -3.2D-01, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339973 7 C s 152 -0.163952 6 F px 210 0.163999 8 F px 156 -0.145079 6 F px 214 0.141499 8 F px 326 0.133488 12 F px 153 -0.132186 6 F py 241 -0.129649 9 F pz 157 -0.119997 6 F py 330 0.118177 12 F px Vector 57 Occ=2.000000D+00 E=-4.625601D-01 MO Center= 3.9D-01, -3.5D-01, 2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.203035 11 F py 302 0.180369 11 F py 414 -0.153440 15 F py 125 -0.147142 5 F pz 152 0.143415 6 F px 294 0.141733 11 F py 384 -0.138145 14 F px 418 -0.135452 15 F py 156 0.130393 6 F px 129 -0.129376 5 F pz Vector 58 Occ=2.000000D+00 E=-4.570859D-01 MO Center= 4.4D-01, 1.6D-01, 4.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.361112 10 C s 101 0.222897 4 C s 188 -0.191417 7 C s 326 0.190887 12 F px 330 0.171190 12 F px 43 -0.157441 2 C s 212 -0.139449 8 F pz 298 -0.138994 11 F py 362 -0.139239 13 C s 413 -0.136003 15 F px Vector 59 Occ=2.000000D+00 E=-4.555276D-01 MO Center= 6.5D-01, -1.5D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.184249 11 F py 326 -0.177989 12 F px 443 -0.168405 16 F py 240 0.163617 9 F py 302 0.162433 11 F py 330 -0.162677 12 F px 384 0.161466 14 F px 447 -0.151227 16 F py 244 0.145384 9 F py 388 0.144764 14 F px Vector 60 Occ=2.000000D+00 E=-4.539258D-01 MO Center= 5.0D-01, -2.7D-01, 5.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.214328 9 F py 244 0.191365 9 F py 275 0.188806 10 C s 414 -0.156040 15 F py 101 -0.151982 4 C s 236 0.149275 9 F py 384 -0.139969 14 F px 212 -0.139220 8 F pz 418 -0.139422 15 F py 298 -0.130424 11 F py Vector 61 Occ=2.000000D+00 E=-4.510726D-01 MO Center= -7.3D-01, 4.1D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.166646 3 F py 101 0.154047 4 C s 70 0.146114 3 F py 124 -0.140998 5 F py 65 0.139374 3 F px 128 -0.128164 5 F py 362 -0.125484 13 C s 152 0.122552 6 F px 35 0.121206 2 C s 69 0.120616 3 F px Vector 62 Occ=2.000000D+00 E=-4.475487D-01 MO Center= -1.1D+00, 8.3D-01, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.212745 1 F py 67 -0.191677 3 F pz 12 0.189121 1 F py 71 -0.168113 3 F pz 9 -0.164177 1 F pz 4 0.148948 1 F py 153 -0.148949 6 F py 13 -0.142875 1 F pz 63 -0.132607 3 F pz 157 -0.129272 6 F py Vector 63 Occ=2.000000D+00 E=-4.302679D-01 MO Center= -2.2D-01, 1.6D-01, -1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.182218 10 C s 7 0.157556 1 F px 239 -0.144984 9 F px 11 0.137987 1 F px 101 -0.136345 4 C s 243 -0.136365 9 F px 123 0.133104 5 F px 444 0.121513 16 F pz 65 0.120193 3 F px 127 0.116419 5 F px Vector 64 Occ=2.000000D+00 E=-3.981706D-01 MO Center= 2.8D-01, 2.3D-01, 6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172059 10 C pz 328 -0.159807 12 F pz 299 -0.154469 11 F pz 332 -0.152013 12 F pz 303 -0.151016 11 F pz 362 0.143198 13 C s 275 -0.123557 10 C s 357 -0.121018 13 C pz 266 0.117082 10 C pz 188 -0.116232 7 C s Vector 65 Occ=2.000000D+00 E=-3.775810D-01 MO Center= -6.9D-01, 2.0D-01, -8.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204555 4 C s 43 -0.172740 2 C s 181 -0.150327 7 C px 94 0.145682 4 C px 95 -0.135385 4 C py 275 -0.127023 10 C s 65 0.119922 3 F px 99 -0.118797 4 C py 7 0.116799 1 F px 239 0.116438 9 F px Vector 66 Occ=0.000000D+00 E=-1.708272D-02 MO Center= -1.2D+00, 8.3D-01, -9.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.551867 4 C s 43 -2.696128 2 C s 468 1.774088 17 H s 188 -1.670291 7 C s 275 -0.978352 10 C s 102 0.744095 4 C px 189 0.702135 7 C px 45 0.645856 2 C py 467 0.511566 17 H s 362 0.495964 13 C s Vector 67 Occ=0.000000D+00 E=-1.217135D-02 MO Center= -8.3D-02, -1.6D-01, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.884879 13 C s 43 1.846827 2 C s 188 -1.704640 7 C s 275 -1.080825 10 C s 101 -0.975659 4 C s 103 -0.640682 4 C py 278 -0.597378 10 C pz 184 0.515397 7 C s 191 -0.473087 7 C pz 365 -0.468079 13 C pz Vector 68 Occ=0.000000D+00 E=-4.896144D-03 MO Center= -2.6D+00, 2.9D-02, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 3.010321 17 H s 43 -2.685420 2 C s 188 -1.563419 7 C s 101 1.514363 4 C s 44 1.159036 2 C px 362 0.761065 13 C s 275 -0.577268 10 C s 39 -0.560779 2 C s 467 0.547449 17 H s 190 -0.527084 7 C py Vector 69 Occ=0.000000D+00 E= 1.182102D-02 MO Center= 4.7D-01, 1.5D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.795143 10 C s 362 -2.829724 13 C s 43 -2.495178 2 C s 358 -1.602405 13 C s 276 -1.271445 10 C px 188 -1.238243 7 C s 420 0.804265 15 F s 277 -0.794483 10 C py 189 -0.709151 7 C px 468 0.649808 17 H s Vector 70 Occ=0.000000D+00 E= 3.100701D-02 MO Center= -5.7D-01, -1.8D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.003629 4 C s 43 -4.512021 2 C s 103 1.875123 4 C py 44 -1.325332 2 C px 45 1.323174 2 C py 102 1.320754 4 C px 362 -1.250838 13 C s 191 1.131833 7 C pz 275 -0.875507 10 C s 184 -0.697692 7 C s Vector 71 Occ=0.000000D+00 E= 3.620536D-02 MO Center= -1.0D+00, 8.2D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.647224 4 C s 188 -4.808026 7 C s 43 -2.178825 2 C s 362 1.745798 13 C s 45 1.570120 2 C py 103 1.255243 4 C py 190 -1.227090 7 C py 39 1.182255 2 C s 72 -0.980489 3 F s 358 0.958268 13 C s Vector 72 Occ=0.000000D+00 E= 4.066037D-02 MO Center= 6.1D-01, -4.3D-02, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.479821 13 C s 275 7.214635 10 C s 188 3.965773 7 C s 365 3.137007 13 C pz 101 -2.793760 4 C s 278 2.609610 10 C pz 358 1.555951 13 C s 190 1.424076 7 C py 276 -1.343147 10 C px 277 -1.329845 10 C py Vector 73 Occ=0.000000D+00 E= 5.034966D-02 MO Center= 3.1D-01, -2.0D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.658880 10 C s 43 10.016616 2 C s 188 -7.775986 7 C s 101 -6.820216 4 C s 362 -4.241963 13 C s 103 -3.905207 4 C py 191 -3.059159 7 C pz 276 -2.448199 10 C px 45 -2.060164 2 C py 468 -1.879265 17 H s Vector 74 Occ=0.000000D+00 E= 5.209664D-02 MO Center= -1.5D-01, 4.6D-01, 6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.345243 4 C s 188 -3.481717 7 C s 275 -3.413842 10 C s 43 -2.751903 2 C s 362 2.380347 13 C s 363 1.420759 13 C px 189 1.299138 7 C px 277 1.262072 10 C py 190 -1.223209 7 C py 46 -1.189529 2 C pz Vector 75 Occ=0.000000D+00 E= 6.625315D-02 MO Center= 1.9D-01, 2.1D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.118934 10 C s 362 -4.527015 13 C s 276 -2.371368 10 C px 189 -1.697749 7 C px 101 -1.557689 4 C s 102 -1.505429 4 C px 365 1.274704 13 C pz 271 -1.008647 10 C s 45 0.985711 2 C py 46 -0.977034 2 C pz Vector 76 Occ=0.000000D+00 E= 6.869854D-02 MO Center= 1.3D-01, -5.9D-01, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.536577 7 C s 101 -17.666347 4 C s 275 -15.427060 10 C s 43 6.506524 2 C s 362 4.575310 13 C s 102 -4.369417 4 C px 276 3.771958 10 C px 191 3.340678 7 C pz 190 3.218429 7 C py 103 -2.791102 4 C py Vector 77 Occ=0.000000D+00 E= 7.241643D-02 MO Center= -3.5D-01, -5.2D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.558387 4 C s 188 -7.134097 7 C s 275 6.278283 10 C s 362 -4.283103 13 C s 43 -3.100943 2 C s 104 2.951901 4 C pz 191 -2.660715 7 C pz 103 1.587889 4 C py 102 1.503986 4 C px 365 1.490899 13 C pz Vector 78 Occ=0.000000D+00 E= 7.588054D-02 MO Center= -4.0D-01, 4.4D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.656381 4 C s 43 -14.626387 2 C s 188 -6.927645 7 C s 103 4.223077 4 C py 45 3.390903 2 C py 468 2.958208 17 H s 275 2.074466 10 C s 190 -1.795705 7 C py 364 -1.767525 13 C py 97 -1.644176 4 C s Vector 79 Occ=0.000000D+00 E= 9.071483D-02 MO Center= 1.3D-01, -5.4D-01, 2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.096726 2 C s 275 -1.669278 10 C s 104 1.646132 4 C pz 363 -1.570906 13 C px 276 1.501853 10 C px 102 1.457408 4 C px 190 -1.454578 7 C py 46 -1.248540 2 C pz 191 1.229070 7 C pz 364 1.233361 13 C py Vector 80 Occ=0.000000D+00 E= 9.670717D-02 MO Center= -2.0D-01, -1.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.292903 2 C s 362 4.548049 13 C s 188 -3.192441 7 C s 101 -2.784986 4 C s 468 -2.617285 17 H s 365 -2.354109 13 C pz 45 -2.127531 2 C py 277 -2.023792 10 C py 184 -1.775890 7 C s 39 1.700271 2 C s Vector 81 Occ=0.000000D+00 E= 9.924314D-02 MO Center= -6.3D-02, 1.3D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.415807 10 C s 277 -3.788726 10 C py 43 -3.295343 2 C s 362 -3.071490 13 C s 191 -2.636606 7 C pz 102 -2.527038 4 C px 45 2.097398 2 C py 101 2.101091 4 C s 189 -2.084958 7 C px 104 1.856313 4 C pz Vector 82 Occ=0.000000D+00 E= 1.040015D-01 MO Center= -4.4D-01, 4.1D-01, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.313119 4 C s 275 -10.404140 10 C s 102 5.515439 4 C px 44 -4.505826 2 C px 276 3.447492 10 C px 468 -3.054616 17 H s 278 2.773779 10 C pz 43 -2.505209 2 C s 277 2.312317 10 C py 159 -1.601894 6 F s Vector 83 Occ=0.000000D+00 E= 1.063043D-01 MO Center= -1.7D+00, 2.5D-01, -8.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.818811 4 C s 188 -11.630378 7 C s 43 -10.954858 2 C s 468 5.962248 17 H s 189 3.706050 7 C px 102 3.538086 4 C px 275 -3.389685 10 C s 362 2.463074 13 C s 44 2.236297 2 C px 104 -1.777780 4 C pz Vector 84 Occ=0.000000D+00 E= 1.103560D-01 MO Center= -3.1D-01, -3.9D-03, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.543643 10 C s 362 -12.299302 13 C s 188 -7.498269 7 C s 101 3.873565 4 C s 365 3.876892 13 C pz 468 -3.722051 17 H s 104 -3.273480 4 C pz 271 2.080682 10 C s 363 -1.951967 13 C px 358 -1.914187 13 C s Vector 85 Occ=0.000000D+00 E= 1.165781D-01 MO Center= -1.0D+00, 7.0D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.937941 2 C s 101 -8.643285 4 C s 45 -3.737323 2 C py 275 -3.707300 10 C s 468 2.936806 17 H s 102 2.887124 4 C px 44 2.745729 2 C px 46 2.384152 2 C pz 103 -1.951604 4 C py 276 1.902233 10 C px Vector 86 Occ=0.000000D+00 E= 1.174852D-01 MO Center= -6.4D-01, 1.4D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.607567 4 C s 43 -5.125415 2 C s 103 4.201629 4 C py 468 -3.145945 17 H s 102 -2.949723 4 C px 45 2.435262 2 C py 362 2.261401 13 C s 275 -2.140850 10 C s 278 1.872739 10 C pz 190 -1.610937 7 C py Vector 87 Occ=0.000000D+00 E= 1.297541D-01 MO Center= 2.2D-01, 9.3D-02, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.580667 10 C s 188 -22.962883 7 C s 362 -21.938154 13 C s 101 20.061680 4 C s 43 -12.547320 2 C s 191 -7.105713 7 C pz 278 6.490187 10 C pz 365 5.006124 13 C pz 276 -4.933729 10 C px 190 -4.539361 7 C py Vector 88 Occ=0.000000D+00 E= 1.409432D-01 MO Center= 4.6D-01, -9.0D-02, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.906952 4 C s 188 -17.348523 7 C s 189 13.564766 7 C px 275 -7.416371 10 C s 102 6.104101 4 C px 43 -5.357092 2 C s 276 -3.963535 10 C px 278 3.407812 10 C pz 44 -3.320502 2 C px 362 3.333731 13 C s Vector 89 Occ=0.000000D+00 E= 1.504661D-01 MO Center= -1.3D-01, -9.3D-02, 5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.679205 7 C s 275 -35.725942 10 C s 101 -20.548956 4 C s 102 -11.630440 4 C px 278 10.790075 10 C pz 43 -9.055696 2 C s 191 8.321479 7 C pz 276 7.860490 10 C px 190 6.135575 7 C py 104 -4.884063 4 C pz Vector 90 Occ=0.000000D+00 E= 1.578012D-01 MO Center= 1.9D-01, -1.1D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 18.685467 13 C s 101 -14.678210 4 C s 189 -14.419767 7 C px 43 -14.249967 2 C s 278 -12.019871 10 C pz 102 -9.926426 4 C px 191 -6.971111 7 C pz 103 6.390550 4 C py 275 6.190601 10 C s 365 -4.434490 13 C pz Vector 91 Occ=0.000000D+00 E= 1.598538D-01 MO Center= 7.2D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.423042 10 C s 101 -34.335114 4 C s 362 -21.652572 13 C s 43 11.905934 2 C s 189 -8.747058 7 C px 191 -8.343866 7 C pz 277 -8.366403 10 C py 103 -7.072085 4 C py 276 -6.295446 10 C px 190 4.616956 7 C py Vector 92 Occ=0.000000D+00 E= 1.627609D-01 MO Center= 4.7D-01, 9.2D-02, 8.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.152282 7 C s 43 18.973161 2 C s 362 -16.253846 13 C s 101 -14.369539 4 C s 278 13.898689 10 C pz 275 -9.230171 10 C s 103 -8.512336 4 C py 190 7.360915 7 C py 189 6.544362 7 C px 191 6.370466 7 C pz Vector 93 Occ=0.000000D+00 E= 1.707826D-01 MO Center= -4.8D-01, -2.3D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -34.256883 7 C s 43 31.682846 2 C s 101 -13.930888 4 C s 103 -12.272603 4 C py 362 10.822425 13 C s 102 7.102000 4 C px 189 6.963715 7 C px 45 -6.924419 2 C py 191 -5.851978 7 C pz 44 3.899840 2 C px Vector 94 Occ=0.000000D+00 E= 1.802992D-01 MO Center= 2.1D-01, -2.3D-01, 6.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.985121 13 C s 43 -12.206401 2 C s 188 -12.075343 7 C s 101 10.809345 4 C s 278 -8.028840 10 C pz 103 5.191242 4 C py 189 -3.855065 7 C px 365 -3.828994 13 C pz 275 3.575328 10 C s 45 2.949896 2 C py Vector 95 Occ=0.000000D+00 E= 1.864287D-01 MO Center= -6.4D-01, 6.1D-01, -7.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.285585 4 C s 188 -8.932707 7 C s 189 8.773042 7 C px 275 -8.253468 10 C s 102 8.183130 4 C px 43 6.127149 2 C s 362 -5.949489 13 C s 278 4.589627 10 C pz 191 4.400105 7 C pz 39 -2.797891 2 C s Vector 96 Occ=0.000000D+00 E= 1.901008D-01 MO Center= 4.6D-02, -8.9D-02, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.091244 10 C s 362 -31.534038 13 C s 101 26.234562 4 C s 188 -26.195655 7 C s 365 7.958224 13 C pz 43 -7.375570 2 C s 276 -7.313886 10 C px 278 5.304381 10 C pz 102 5.230545 4 C px 44 -3.420712 2 C px Vector 97 Occ=0.000000D+00 E= 2.012175D-01 MO Center= -1.6D+00, 4.6D-01, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.969649 4 C s 43 -31.173482 2 C s 188 -23.124972 7 C s 103 9.208497 4 C py 362 9.220915 13 C s 45 6.795397 2 C py 275 -5.777361 10 C s 102 4.871833 4 C px 278 -4.873742 10 C pz 97 -3.756754 4 C s Vector 98 Occ=0.000000D+00 E= 2.104692D-01 MO Center= -9.1D-01, 2.8D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.381054 4 C s 43 -14.505312 2 C s 188 -13.024842 7 C s 189 6.007780 7 C px 102 5.593159 4 C px 39 -4.861057 2 C s 468 4.704353 17 H s 467 3.476994 17 H s 275 -3.349669 10 C s 362 -2.881543 13 C s Vector 99 Occ=0.000000D+00 E= 2.174622D-01 MO Center= 4.2D-01, -2.1D-01, 4.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.895096 10 C s 362 -17.901925 13 C s 43 15.427041 2 C s 101 -13.626712 4 C s 188 -8.525936 7 C s 103 -5.870216 4 C py 278 5.079975 10 C pz 276 -3.982929 10 C px 365 3.845255 13 C pz 45 -3.293165 2 C py Vector 100 Occ=0.000000D+00 E= 2.217999D-01 MO Center= -2.6D-01, 5.2D-01, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.323587 7 C s 101 -6.316863 4 C s 362 6.139965 13 C s 275 -5.173273 10 C s 43 -5.066083 2 C s 189 -4.595027 7 C px 102 -3.779260 4 C px 271 3.150620 10 C s 278 -2.953762 10 C pz 103 2.619850 4 C py Vector 101 Occ=0.000000D+00 E= 2.323584D-01 MO Center= 4.7D-01, -1.3D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.207748 7 C s 275 -30.072576 10 C s 101 -18.494533 4 C s 43 6.481781 2 C s 191 6.486551 7 C pz 362 5.539208 13 C s 278 4.138728 10 C pz 277 3.883483 10 C py 276 3.400399 10 C px 190 3.093977 7 C py Vector 102 Occ=0.000000D+00 E= 2.360339D-01 MO Center= -4.6D-01, 4.6D-02, 1.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.070453 4 C s 43 -15.347140 2 C s 275 11.657528 10 C s 188 -8.568367 7 C s 362 -8.600696 13 C s 39 3.575533 2 C s 45 3.573873 2 C py 103 3.546306 4 C py 97 -3.289659 4 C s 365 2.474129 13 C pz Vector 103 Occ=0.000000D+00 E= 2.403680D-01 MO Center= -1.2D-01, 1.9D-02, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.926313 7 C s 101 -21.023773 4 C s 275 11.068230 10 C s 362 -10.806657 13 C s 189 -7.536400 7 C px 102 -6.006128 4 C px 97 -3.885302 4 C s 358 2.968207 13 C s 365 2.965213 13 C pz 190 2.629501 7 C py Vector 104 Occ=0.000000D+00 E= 2.460964D-01 MO Center= 4.2D-01, 3.7D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.277512 4 C s 43 -9.330773 2 C s 358 8.612926 13 C s 362 -5.624503 13 C s 278 4.444994 10 C pz 188 4.193564 7 C s 189 4.124026 7 C px 449 -3.245117 16 F s 191 3.178698 7 C pz 420 -2.635795 15 F s Vector 105 Occ=0.000000D+00 E= 2.490862D-01 MO Center= -3.3D-01, 2.0D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.944844 10 C s 101 -18.667310 4 C s 43 10.757743 2 C s 362 -4.724266 13 C s 97 4.673188 4 C s 188 -4.608296 7 C s 358 4.366971 13 C s 189 -4.316918 7 C px 191 -4.256494 7 C pz 277 -3.919979 10 C py Vector 106 Occ=0.000000D+00 E= 2.558718D-01 MO Center= -5.6D-02, -1.5D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.071851 2 C s 101 -4.413776 4 C s 275 4.278685 10 C s 97 2.162694 4 C s 130 -2.009322 5 F s 104 -1.953360 4 C pz 358 -1.915229 13 C s 276 -1.882925 10 C px 362 -1.766985 13 C s 103 -1.417135 4 C py Vector 107 Occ=0.000000D+00 E= 2.656692D-01 MO Center= 9.7D-02, -1.3D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.624374 4 C s 188 -19.491288 7 C s 43 -11.127032 2 C s 275 9.235766 10 C s 358 6.569307 13 C s 102 3.707119 4 C px 189 3.314777 7 C px 362 -3.182958 13 C s 184 -3.010301 7 C s 276 -2.474387 10 C px Vector 108 Occ=0.000000D+00 E= 2.713457D-01 MO Center= 6.1D-01, -5.9D-01, -8.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.660691 4 C s 275 19.182252 10 C s 188 -14.171003 7 C s 43 -12.004131 2 C s 362 -11.230550 13 C s 184 7.606450 7 C s 217 -3.579520 8 F s 276 -3.267269 10 C px 246 -3.126186 9 F s 365 2.882845 13 C pz Vector 109 Occ=0.000000D+00 E= 2.748424D-01 MO Center= 5.3D-01, 6.4D-01, 4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.941072 10 C s 188 -9.797973 7 C s 362 -7.587304 13 C s 271 -6.054282 10 C s 39 4.001994 2 C s 276 -3.567030 10 C px 97 3.160454 4 C s 191 -2.354778 7 C pz 304 2.255092 11 F s 277 -2.236862 10 C py Vector 110 Occ=0.000000D+00 E= 2.804145D-01 MO Center= 1.7D-02, -6.0D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 29.798115 10 C s 101 -18.761281 4 C s 362 -16.309021 13 C s 43 6.460797 2 C s 189 -5.419092 7 C px 365 4.849843 13 C pz 191 -4.481934 7 C pz 276 -3.752226 10 C px 277 -3.766129 10 C py 358 3.707386 13 C s Vector 111 Occ=0.000000D+00 E= 2.913397D-01 MO Center= -3.4D-03, 3.6D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.727680 4 C s 188 -23.132649 7 C s 275 -13.322484 10 C s 189 9.178397 7 C px 39 -8.497624 2 C s 102 7.370853 4 C px 271 -5.515724 10 C s 468 5.229965 17 H s 44 4.422945 2 C px 304 3.686664 11 F s Vector 112 Occ=0.000000D+00 E= 3.022217D-01 MO Center= -2.1D-01, -4.4D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.601525 7 C s 101 -20.835922 4 C s 275 -13.523404 10 C s 102 -5.395718 4 C px 191 4.446723 7 C pz 276 3.884952 10 C px 103 -3.792334 4 C py 190 3.641540 7 C py 189 -3.511424 7 C px 278 3.202687 10 C pz Vector 113 Occ=0.000000D+00 E= 3.101941D-01 MO Center= 1.8D-01, -3.0D-01, 7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.805152 7 C s 275 -20.267847 10 C s 101 11.778458 4 C s 43 -8.481805 2 C s 97 6.941156 4 C s 191 6.637253 7 C pz 278 6.319781 10 C pz 362 -5.203619 13 C s 189 3.550984 7 C px 159 -3.450484 6 F s Vector 114 Occ=0.000000D+00 E= 3.138633D-01 MO Center= -8.1D-02, -5.0D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.497522 7 C s 275 -18.118539 10 C s 101 5.861097 4 C s 43 -4.823663 2 C s 191 4.846910 7 C pz 276 4.024677 10 C px 190 3.885411 7 C py 358 -3.900552 13 C s 103 3.102222 4 C py 130 -2.573123 5 F s Vector 115 Occ=0.000000D+00 E= 3.165942D-01 MO Center= 5.9D-02, 4.9D-01, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.500429 7 C s 188 4.453594 7 C s 101 -3.470526 4 C s 43 -2.025981 2 C s 97 -1.856454 4 C s 104 -1.815424 4 C pz 420 -1.764063 15 F s 102 -1.674749 4 C px 72 1.555510 3 F s 362 1.450310 13 C s Vector 116 Occ=0.000000D+00 E= 3.207143D-01 MO Center= 9.0D-01, 1.7D-01, 6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.903546 7 C s 101 8.494721 4 C s 275 -7.019111 10 C s 276 3.603074 10 C px 362 3.486098 13 C s 189 3.124529 7 C px 271 -2.948578 10 C s 39 2.864862 2 C s 391 2.775931 14 F s 333 2.459279 12 F s Vector 117 Occ=0.000000D+00 E= 3.254870D-01 MO Center= 6.2D-01, 3.9D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.089302 10 C s 358 -3.956461 13 C s 44 2.738621 2 C px 39 -2.291289 2 C s 43 -2.208699 2 C s 468 2.196546 17 H s 103 1.909974 4 C py 101 -1.851014 4 C s 190 -1.839073 7 C py 189 -1.826546 7 C px Vector 118 Occ=0.000000D+00 E= 3.301872D-01 MO Center= 5.7D-01, -6.3D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.296229 4 C s 362 -5.407640 13 C s 43 -4.410587 2 C s 188 4.384467 7 C s 278 2.884077 10 C pz 97 -2.442095 4 C s 358 1.867967 13 C s 271 1.849714 10 C s 363 -1.681393 13 C px 420 1.609338 15 F s Vector 119 Occ=0.000000D+00 E= 3.346679D-01 MO Center= 4.5D-01, 1.0D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.123659 4 C s 362 -9.351802 13 C s 278 6.661280 10 C pz 43 -4.901981 2 C s 102 3.133190 4 C px 97 3.084187 4 C s 103 2.663171 4 C py 159 -2.524603 6 F s 191 2.458672 7 C pz 188 2.416083 7 C s Vector 120 Occ=0.000000D+00 E= 3.399060D-01 MO Center= -5.3D-01, 5.3D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.058952 10 C s 362 -13.583038 13 C s 101 -6.679515 4 C s 188 6.207655 7 C s 102 -4.022848 4 C px 278 3.445421 10 C pz 277 -3.329555 10 C py 365 2.854335 13 C pz 276 -2.344141 10 C px 304 -2.267297 11 F s Vector 121 Occ=0.000000D+00 E= 3.522657D-01 MO Center= -6.8D-01, -3.3D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.572330 2 C s 101 -9.247313 4 C s 275 -5.482115 10 C s 102 4.100130 4 C px 103 -3.349216 4 C py 39 3.205852 2 C s 276 2.655250 10 C px 104 2.505452 4 C pz 45 -2.415295 2 C py 188 2.380530 7 C s Vector 122 Occ=0.000000D+00 E= 3.554717D-01 MO Center= -3.2D-01, 9.3D-01, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.356659 4 C px 271 -3.324875 10 C s 188 -2.651632 7 C s 191 2.606356 7 C pz 43 -2.577557 2 C s 278 -2.544817 10 C pz 362 2.342470 13 C s 101 2.321004 4 C s 449 -1.902363 16 F s 72 1.794659 3 F s Vector 123 Occ=0.000000D+00 E= 3.568070D-01 MO Center= -1.6D-01, 1.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.203135 4 C s 43 -3.160417 2 C s 362 -2.520199 13 C s 97 -2.462701 4 C s 468 2.042475 17 H s 14 -1.864678 1 F s 39 -1.870400 2 C s 188 1.631011 7 C s 72 1.492299 3 F s 73 -1.450600 3 F px Vector 124 Occ=0.000000D+00 E= 3.638582D-01 MO Center= 1.9D-01, -4.3D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.437100 7 C pz 362 -4.573062 13 C s 189 4.472097 7 C px 43 4.180272 2 C s 101 -3.278609 4 C s 130 2.256955 5 F s 103 -2.199295 4 C py 188 2.172346 7 C s 102 1.946604 4 C px 333 -1.939430 12 F s Vector 125 Occ=0.000000D+00 E= 3.684283D-01 MO Center= 8.7D-02, -6.3D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.598933 10 C s 188 -6.337273 7 C s 101 4.785646 4 C s 190 -4.058645 7 C py 102 -3.487429 4 C px 362 -3.162542 13 C s 278 3.117915 10 C pz 43 -3.088135 2 C s 246 2.612319 9 F s 39 2.498775 2 C s Vector 126 Occ=0.000000D+00 E= 3.718097D-01 MO Center= -1.2D-01, 7.1D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.297897 2 C s 101 -9.534441 4 C s 39 4.702741 2 C s 103 -4.499090 4 C py 277 -3.866404 10 C py 97 -3.791516 4 C s 278 -3.676245 10 C pz 364 2.681772 13 C py 468 -2.594413 17 H s 391 2.441349 14 F s Vector 127 Occ=0.000000D+00 E= 3.733509D-01 MO Center= -8.8D-01, 6.6D-01, 8.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.830579 2 C s 362 -8.311918 13 C s 97 4.554444 4 C s 275 4.226604 10 C s 468 -4.237720 17 H s 184 -2.823871 7 C s 277 2.751016 10 C py 190 -2.324962 7 C py 358 2.149064 13 C s 364 -2.141203 13 C py Vector 128 Occ=0.000000D+00 E= 3.839766D-01 MO Center= 8.9D-02, 2.6D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.964827 10 C s 43 -7.208840 2 C s 276 -5.737799 10 C px 362 -5.433236 13 C s 184 -4.594060 7 C s 104 4.342681 4 C pz 101 3.982226 4 C s 271 3.318796 10 C s 277 2.906309 10 C py 189 2.705172 7 C px Vector 129 Occ=0.000000D+00 E= 3.863130D-01 MO Center= -2.5D-01, 4.0D-02, -6.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.832515 2 C s 101 -6.510943 4 C s 275 -6.080321 10 C s 104 -5.667888 4 C pz 188 5.478056 7 C s 189 4.629166 7 C px 191 3.990907 7 C pz 103 -3.643998 4 C py 39 3.553482 2 C s 358 -3.193558 13 C s Vector 130 Occ=0.000000D+00 E= 3.937015D-01 MO Center= -3.5D-01, 5.6D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.889156 4 C s 43 -22.068929 2 C s 275 -11.205585 10 C s 188 9.778349 7 C s 362 -7.207590 13 C s 191 4.624568 7 C pz 271 3.983398 10 C s 45 3.870582 2 C py 420 3.625911 15 F s 103 3.570744 4 C py Vector 131 Occ=0.000000D+00 E= 4.054499D-01 MO Center= 8.2D-02, -5.9D-01, 8.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.070568 7 C s 43 -15.953177 2 C s 189 -12.453994 7 C px 101 -10.620151 4 C s 103 8.963201 4 C py 102 -8.307197 4 C px 278 -4.268667 10 C pz 97 3.670404 4 C s 190 -3.512075 7 C py 362 -3.012714 13 C s Vector 132 Occ=0.000000D+00 E= 4.090308D-01 MO Center= -5.5D-02, 2.0D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.080565 7 C s 275 -28.686551 10 C s 278 12.288876 10 C pz 190 8.851768 7 C py 191 8.160870 7 C pz 189 6.491106 7 C px 101 -6.172728 4 C s 43 4.683015 2 C s 104 -4.225582 4 C pz 276 3.722115 10 C px Vector 133 Occ=0.000000D+00 E= 4.136436D-01 MO Center= -4.2D-02, 2.5D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.757879 10 C s 188 -16.699434 7 C s 362 -16.438050 13 C s 43 -9.223051 2 C s 191 -6.166754 7 C pz 278 5.138931 10 C pz 271 4.694546 10 C s 101 4.124743 4 C s 277 -3.925252 10 C py 14 3.295065 1 F s Vector 134 Occ=0.000000D+00 E= 4.183752D-01 MO Center= 2.8D-01, 1.5D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.571552 4 C s 188 -34.924968 7 C s 43 -18.228861 2 C s 362 9.560752 13 C s 189 8.837182 7 C px 275 -7.843835 10 C s 103 6.374846 4 C py 102 6.300216 4 C px 278 -5.002571 10 C pz 190 -4.727106 7 C py Vector 135 Occ=0.000000D+00 E= 4.225864D-01 MO Center= 3.8D-01, -2.7D-01, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.426647 7 C s 101 -20.386053 4 C s 275 -18.415083 10 C s 43 11.596892 2 C s 271 6.238861 10 C s 190 4.794719 7 C py 358 -4.069973 13 C s 103 -3.891962 4 C py 276 3.840721 10 C px 362 3.789020 13 C s Vector 136 Occ=0.000000D+00 E= 4.301927D-01 MO Center= 2.0D-01, -5.2D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.125579 7 C s 275 -22.210802 10 C s 101 -18.381730 4 C s 276 5.805304 10 C px 102 -5.411888 4 C px 97 4.886703 4 C s 449 4.511925 16 F s 278 4.234237 10 C pz 191 3.702319 7 C pz 189 -3.063104 7 C px Vector 137 Occ=0.000000D+00 E= 4.395731D-01 MO Center= -3.0D-01, -3.1D-01, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.234076 4 C s 43 -16.476846 2 C s 188 -13.484816 7 C s 275 -13.531871 10 C s 362 11.836571 13 C s 103 7.575815 4 C py 278 -3.732952 10 C pz 45 3.633501 2 C py 184 3.582410 7 C s 97 -3.463368 4 C s Vector 138 Occ=0.000000D+00 E= 4.427001D-01 MO Center= 3.2D-01, -3.8D-01, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -55.593387 10 C s 188 55.215568 7 C s 362 39.770087 13 C s 101 -25.030932 4 C s 43 -15.182094 2 C s 102 -12.127698 4 C px 189 -10.480215 7 C px 365 -9.250090 13 C pz 278 -8.720922 10 C pz 276 8.461035 10 C px Vector 139 Occ=0.000000D+00 E= 4.527475D-01 MO Center= 2.6D-01, -2.5D-02, 9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.798640 10 C s 188 -18.789266 7 C s 362 -17.575813 13 C s 101 -17.357122 4 C s 43 9.960611 2 C s 191 -7.705910 7 C pz 189 -5.061198 7 C px 276 -4.740096 10 C px 277 -4.696965 10 C py 365 4.026236 13 C pz Vector 140 Occ=0.000000D+00 E= 4.597511D-01 MO Center= 3.7D-01, 3.0D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.906967 10 C s 188 -23.804618 7 C s 189 -11.259201 7 C px 191 -10.974705 7 C pz 43 -10.795021 2 C s 101 -8.080209 4 C s 276 -7.362674 10 C px 278 -7.190009 10 C pz 102 -6.817811 4 C px 362 -5.989882 13 C s Vector 141 Occ=0.000000D+00 E= 4.701875D-01 MO Center= 6.6D-02, -1.9D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 47.479573 10 C s 188 -27.477753 7 C s 101 24.816852 4 C s 362 -21.022404 13 C s 43 -12.496698 2 C s 184 -10.117657 7 C s 276 -7.377100 10 C px 333 -5.123415 12 F s 365 4.960776 13 C pz 191 -4.581659 7 C pz Vector 142 Occ=0.000000D+00 E= 4.786659D-01 MO Center= -3.2D-02, -6.2D-02, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.086979 7 C s 101 -31.230912 4 C s 362 -18.650950 13 C s 184 11.736164 7 C s 97 -11.033457 4 C s 275 10.665418 10 C s 278 8.742948 10 C pz 102 -6.886593 4 C px 246 -6.809431 9 F s 217 -5.379600 8 F s Vector 143 Occ=0.000000D+00 E= 4.851056D-01 MO Center= 2.7D-01, -1.9D-01, -8.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.061359 2 C s 362 -10.333919 13 C s 101 -6.948064 4 C s 278 5.257349 10 C pz 103 -5.129144 4 C py 275 4.788224 10 C s 189 4.363767 7 C px 190 3.519342 7 C py 102 3.287480 4 C px 304 3.152452 11 F s Vector 144 Occ=0.000000D+00 E= 5.042469D-01 MO Center= -1.8D-01, 3.9D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 36.751172 4 C s 43 -27.344673 2 C s 362 -12.030332 13 C s 275 9.541737 10 C s 103 6.893069 4 C py 184 -6.606006 7 C s 39 -5.914353 2 C s 97 -5.519494 4 C s 45 5.480486 2 C py 271 -4.682541 10 C s Vector 145 Occ=0.000000D+00 E= 5.063596D-01 MO Center= -3.1D-01, 2.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 39.582999 10 C s 101 33.749606 4 C s 362 -21.180244 13 C s 188 -19.273856 7 C s 43 -18.253979 2 C s 97 8.017682 4 C s 130 -6.922948 5 F s 333 -6.769094 12 F s 276 -6.439806 10 C px 103 5.764942 4 C py Vector 146 Occ=0.000000D+00 E= 5.221481D-01 MO Center= 2.9D-01, -2.2D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.580482 7 C s 362 -18.404156 13 C s 101 -18.026601 4 C s 271 -17.909054 10 C s 97 -7.539539 4 C s 278 7.472619 10 C pz 102 -6.652677 4 C px 217 -6.394284 8 F s 189 -6.324807 7 C px 190 6.334508 7 C py Vector 147 Occ=0.000000D+00 E= 5.354217D-01 MO Center= 5.9D-02, 3.9D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.138680 4 C s 271 13.392325 10 C s 184 -9.806434 7 C s 43 -7.738282 2 C s 358 -7.480998 13 C s 39 -6.269740 2 C s 275 -5.864462 10 C s 333 -4.706652 12 F s 103 4.570719 4 C py 130 -4.314427 5 F s Vector 148 Occ=0.000000D+00 E= 5.495237D-01 MO Center= -1.1D+00, 2.9D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 61.096212 4 C s 43 -38.278679 2 C s 275 -20.281988 10 C s 358 11.075515 13 C s 103 10.980165 4 C py 39 -10.583408 2 C s 45 7.271060 2 C py 189 6.486627 7 C px 191 5.797448 7 C pz 188 -5.384529 7 C s Vector 149 Occ=0.000000D+00 E= 5.643489D-01 MO Center= -7.1D-01, 4.6D-01, -4.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.921890 7 C s 97 8.517463 4 C s 101 8.416558 4 C s 358 -8.351012 13 C s 274 6.615233 10 C pz 43 -5.530182 2 C s 42 4.025191 2 C pz 14 -3.768265 1 F s 39 -3.328675 2 C s 361 3.080862 13 C pz Vector 150 Occ=0.000000D+00 E= 5.698999D-01 MO Center= -6.3D-01, 4.6D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.358988 10 C s 188 -10.333148 7 C s 358 -10.319745 13 C s 362 -8.895406 13 C s 97 6.422277 4 C s 449 4.431014 16 F s 271 4.336719 10 C s 39 4.097608 2 C s 40 3.350372 2 C px 467 3.361070 17 H s Vector 151 Occ=0.000000D+00 E= 5.907437D-01 MO Center= -1.1D+00, 1.4D-01, -6.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.642779 4 C s 43 -10.321427 2 C s 39 7.824512 2 C s 97 -6.510370 4 C s 275 -5.249401 10 C s 358 -4.976515 13 C s 188 -4.669950 7 C s 184 -4.175036 7 C s 98 3.562573 4 C px 102 3.339400 4 C px Vector 152 Occ=0.000000D+00 E= 6.129005D-01 MO Center= -1.1D+00, 6.0D-01, -8.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.236107 7 C s 184 -14.581349 7 C s 362 -9.515305 13 C s 43 -9.312365 2 C s 39 -9.232196 2 C s 275 7.252420 10 C s 271 5.421375 10 C s 41 -5.188624 2 C py 98 5.076279 4 C px 333 -4.803578 12 F s Vector 153 Occ=0.000000D+00 E= 6.256348D-01 MO Center= -1.5D-01, -2.4D-03, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.480899 4 C s 184 -10.782366 7 C s 358 -8.250480 13 C s 101 7.034378 4 C s 275 -7.004924 10 C s 39 5.217638 2 C s 185 5.071015 7 C px 98 5.012551 4 C px 391 5.004451 14 F s 93 -4.441666 4 C s Vector 154 Occ=0.000000D+00 E= 6.311574D-01 MO Center= -3.8D-02, 1.5D-01, 6.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.923268 10 C s 275 15.660139 10 C s 188 -13.813183 7 C s 184 -12.542152 7 C s 358 10.480781 13 C s 101 5.193676 4 C s 449 -4.993943 16 F s 361 4.668504 13 C pz 420 -4.681387 15 F s 191 -4.222913 7 C pz Vector 155 Occ=0.000000D+00 E= 6.397838D-01 MO Center= 2.3D-01, -3.2D-01, 7.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.776279 13 C s 39 9.042430 2 C s 99 -4.676588 4 C py 362 4.499120 13 C s 41 -4.010494 2 C py 354 -4.015556 13 C s 101 -3.914291 4 C s 420 -3.452024 15 F s 274 3.361154 10 C pz 98 3.301181 4 C px Vector 156 Occ=0.000000D+00 E= 6.461299D-01 MO Center= 2.8D-01, -1.7D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.962938 13 C s 275 14.100559 10 C s 97 11.387136 4 C s 184 -9.971773 7 C s 101 -9.359114 4 C s 362 -7.327382 13 C s 274 -6.243725 10 C pz 271 -5.122781 10 C s 391 -4.890717 14 F s 354 -4.822907 13 C s Vector 157 Occ=0.000000D+00 E= 6.612286D-01 MO Center= -3.1D-02, -4.4D-01, -2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.860207 7 C s 188 10.233850 7 C s 130 -4.652988 5 F s 180 -4.316350 7 C s 271 -3.998565 10 C s 361 -3.814413 13 C pz 246 -3.786557 9 F s 43 -3.689365 2 C s 189 -3.373178 7 C px 72 3.296933 3 F s Vector 158 Occ=0.000000D+00 E= 6.723507D-01 MO Center= 5.6D-01, -3.2D-02, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.786769 7 C s 275 13.649184 10 C s 188 -11.018116 7 C s 358 8.087134 13 C s 97 -7.209160 4 C s 246 -6.140838 9 F s 101 5.829186 4 C s 362 -5.204057 13 C s 180 -4.851619 7 C s 217 -4.138793 8 F s Vector 159 Occ=0.000000D+00 E= 6.786478D-01 MO Center= -5.7D-01, 2.3D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.233767 10 C s 39 17.240985 2 C s 101 -12.006510 4 C s 97 -10.744644 4 C s 188 8.450990 7 C s 358 -8.342856 13 C s 43 6.005218 2 C s 304 -5.784026 11 F s 14 -5.561079 1 F s 267 -5.017791 10 C s Vector 160 Occ=0.000000D+00 E= 6.892694D-01 MO Center= -2.3D-01, 4.6D-01, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.530533 4 C s 39 17.193463 2 C s 275 12.230270 10 C s 358 12.096775 13 C s 362 -10.189607 13 C s 43 -10.031846 2 C s 184 8.904315 7 C s 271 -7.050726 10 C s 72 -6.753191 3 F s 217 -5.033622 8 F s Vector 161 Occ=0.000000D+00 E= 6.957401D-01 MO Center= -1.3D-01, -1.1D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.931050 7 C s 97 20.487902 4 C s 271 17.612804 10 C s 101 -16.905861 4 C s 184 -12.284322 7 C s 39 -9.577402 2 C s 362 -8.124587 13 C s 333 -7.579129 12 F s 304 -7.194112 11 F s 267 -5.088821 10 C s Vector 162 Occ=0.000000D+00 E= 7.123138D-01 MO Center= 2.0D-01, 9.5D-02, -5.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.622664 13 C s 271 -19.073555 10 C s 101 -16.209140 4 C s 43 11.762922 2 C s 97 -10.623514 4 C s 188 -6.810526 7 C s 275 6.372061 10 C s 159 6.294745 6 F s 420 -5.210280 15 F s 354 -5.133978 13 C s Vector 163 Occ=0.000000D+00 E= 7.292491D-01 MO Center= 4.5D-01, -1.4D-01, 3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.014154 10 C s 188 -14.373426 7 C s 271 -14.151936 10 C s 97 12.283283 4 C s 362 -9.934184 13 C s 184 8.019033 7 C s 39 -7.577731 2 C s 333 5.841951 12 F s 276 -4.525459 10 C px 360 -3.893928 13 C py Vector 164 Occ=0.000000D+00 E= 7.481307D-01 MO Center= 2.5D-01, -3.1D-01, 5.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.028144 10 C s 188 21.356995 7 C s 97 13.400898 4 C s 184 -12.191558 7 C s 101 -10.408796 4 C s 271 -10.303740 10 C s 43 7.149589 2 C s 39 7.060751 2 C s 130 -5.794522 5 F s 360 5.319554 13 C py Vector 165 Occ=0.000000D+00 E= 7.697828D-01 MO Center= -1.6D-01, 1.0D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.674479 7 C s 39 -16.670660 2 C s 275 9.041690 10 C s 358 -9.075323 13 C s 188 -8.898504 7 C s 101 8.382908 4 C s 180 -6.310905 7 C s 217 -5.327803 8 F s 35 4.437141 2 C s 246 -4.391194 9 F s Vector 166 Occ=0.000000D+00 E= 7.842999D-01 MO Center= -8.9D-01, 3.2D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.584212 13 C s 39 -14.197245 2 C s 275 -11.974992 10 C s 188 9.478193 7 C s 97 9.379008 4 C s 271 -8.007050 10 C s 14 6.652690 1 F s 362 6.602914 13 C s 217 4.974185 8 F s 130 -4.493076 5 F s Vector 167 Occ=0.000000D+00 E= 7.966633D-01 MO Center= -1.7D-01, 1.3D-01, -8.2D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.517929 4 C s 39 -20.296643 2 C s 358 15.918741 13 C s 271 -14.905580 10 C s 184 -12.055894 7 C s 101 9.721440 4 C s 43 -8.882485 2 C s 275 8.241011 10 C s 93 -5.817094 4 C s 449 -5.108096 16 F s Vector 168 Occ=0.000000D+00 E= 8.032119D-01 MO Center= 5.6D-01, -5.8D-02, 4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.728782 10 C s 358 -8.935023 13 C s 97 -6.221152 4 C s 275 -6.184270 10 C s 39 -5.153969 2 C s 273 -4.713776 10 C py 359 -4.220733 13 C px 449 -3.960686 16 F s 184 -3.925492 7 C s 420 3.502215 15 F s Vector 169 Occ=0.000000D+00 E= 8.164419D-01 MO Center= -1.6D-01, -2.6D-01, -5.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 25.161643 10 C s 184 -19.681728 7 C s 39 13.406764 2 C s 101 12.215565 4 C s 358 -9.628342 13 C s 43 -7.938260 2 C s 187 -5.124971 7 C pz 267 -5.061542 10 C s 99 -4.818349 4 C py 159 -4.770654 6 F s Vector 170 Occ=0.000000D+00 E= 8.876177D-01 MO Center= -3.4D-01, 1.1D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.487782 4 C s 275 -6.371327 10 C s 185 -4.120406 7 C px 188 -3.578544 7 C s 358 -3.421574 13 C s 130 -3.094838 5 F s 98 -3.075497 4 C px 189 3.032399 7 C px 102 2.822236 4 C px 43 -2.507446 2 C s Vector 171 Occ=0.000000D+00 E= 9.110058D-01 MO Center= -2.3D-01, 1.0D-01, -8.4D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -8.694330 10 C s 97 8.628947 4 C s 186 6.919783 7 C py 100 5.833145 4 C pz 130 -4.184029 5 F s 273 -4.171556 10 C py 246 -4.004237 9 F s 101 3.752388 4 C s 184 3.397691 7 C s 39 -3.346394 2 C s Vector 172 Occ=0.000000D+00 E= 9.745394D-01 MO Center= -8.3D-01, 4.1D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.438851 2 C s 271 7.567349 10 C s 358 -4.488044 13 C s 275 4.288849 10 C s 40 4.133517 2 C px 184 -3.517353 7 C s 362 -3.120943 13 C s 101 3.037834 4 C s 333 -2.700990 12 F s 98 -2.591761 4 C px Vector 173 Occ=0.000000D+00 E= 9.823994D-01 MO Center= -3.2D-01, 1.1D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.312609 10 C s 358 4.487092 13 C s 362 -4.410109 13 C s 188 -3.675721 7 C s 273 3.587331 10 C py 39 3.499524 2 C s 360 -3.275577 13 C py 304 3.247151 11 F s 186 -3.171976 7 C py 98 -3.016380 4 C px Vector 174 Occ=0.000000D+00 E= 9.980903D-01 MO Center= -9.2D-01, 3.3D-01, -7.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.309088 10 C s 362 -6.464130 13 C s 188 -5.670296 7 C s 101 5.483570 4 C s 100 4.237819 4 C pz 159 3.573445 6 F s 186 -3.384077 7 C py 187 -2.854923 7 C pz 42 -2.273216 2 C pz 43 -2.149260 2 C s Vector 175 Occ=0.000000D+00 E= 1.022957D+00 MO Center= -1.0D-01, -5.7D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.419671 4 C s 39 7.151193 2 C s 362 -6.128426 13 C s 188 5.836471 7 C s 184 5.015866 7 C s 275 4.992555 10 C s 358 -4.936444 13 C s 101 -4.213815 4 C s 99 -3.914322 4 C py 272 -3.200261 10 C px Vector 176 Occ=0.000000D+00 E= 1.030511D+00 MO Center= -1.8D-01, 2.4D-01, 7.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.620009 7 C s 184 5.568544 7 C s 272 5.326598 10 C px 101 -5.038142 4 C s 189 -3.468779 7 C px 185 -3.449658 7 C px 362 -3.262372 13 C s 333 -2.976564 12 F s 304 -2.786020 11 F s 359 -2.757534 13 C px Vector 177 Occ=0.000000D+00 E= 1.055938D+00 MO Center= 3.3D-02, -5.4D-02, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.155833 2 C s 101 -5.696969 4 C s 185 -4.343964 7 C px 186 -3.688077 7 C py 246 3.629598 9 F s 274 -3.613898 10 C pz 420 -3.567518 15 F s 359 3.285921 13 C px 360 3.214855 13 C py 98 -2.685231 4 C px Vector 178 Occ=0.000000D+00 E= 1.085216D+00 MO Center= -7.8D-01, 3.8D-01, -4.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.369806 4 C s 188 -12.250018 7 C s 184 -8.430880 7 C s 97 6.001807 4 C s 100 5.005844 4 C pz 43 -4.939996 2 C s 39 -4.332556 2 C s 273 4.179860 10 C py 362 3.954272 13 C s 42 -3.726858 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113696D+00 MO Center= -4.0D-01, 9.4D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.497280 7 C s 271 -8.369436 10 C s 275 -5.037631 10 C s 188 4.916757 7 C s 358 4.884709 13 C s 272 3.668268 10 C px 449 -3.677934 16 F s 97 -3.380823 4 C s 359 -3.338019 13 C px 360 3.084865 13 C py Vector 180 Occ=0.000000D+00 E= 1.132035D+00 MO Center= -2.0D-02, 7.7D-02, 6.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.121870 4 C s 275 -8.893016 10 C s 97 8.480756 4 C s 271 -8.194360 10 C s 43 -4.741391 2 C s 39 -4.688603 2 C s 186 -3.731643 7 C py 187 3.743664 7 C pz 272 3.497629 10 C px 99 3.421311 4 C py Vector 181 Occ=0.000000D+00 E= 1.143351D+00 MO Center= -5.1D-01, 1.5D-01, -2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.362450 2 C s 43 4.014116 2 C s 187 3.735545 7 C pz 97 -3.617664 4 C s 42 -3.379135 2 C pz 360 -2.988433 13 C py 101 -2.936262 4 C s 72 -2.835642 3 F s 246 2.822999 9 F s 362 2.744808 13 C s Vector 182 Occ=0.000000D+00 E= 1.177652D+00 MO Center= -6.7D-01, 2.8D-01, -2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.920374 7 C s 271 -8.300038 10 C s 358 5.091064 13 C s 272 3.600238 10 C px 361 -3.604573 13 C pz 14 3.501198 1 F s 184 3.322715 7 C s 275 -3.264118 10 C s 42 -2.710990 2 C pz 185 -2.302533 7 C px Vector 183 Occ=0.000000D+00 E= 1.186781D+00 MO Center= -8.7D-01, 4.4D-01, -3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.241096 4 C s 188 -8.920145 7 C s 271 8.364142 10 C s 184 -6.596075 7 C s 358 -4.687405 13 C s 97 3.691687 4 C s 42 -3.628273 2 C pz 275 3.505042 10 C s 361 3.513815 13 C pz 43 -3.251017 2 C s Vector 184 Occ=0.000000D+00 E= 1.205976D+00 MO Center= -2.6D-01, 2.2D-01, 3.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.851957 7 C s 97 -3.982392 4 C s 101 3.875694 4 C s 39 3.743100 2 C s 41 -3.645693 2 C py 43 -3.148261 2 C s 275 2.310774 10 C s 99 -2.198356 4 C py 185 2.180777 7 C px 14 2.103430 1 F s Vector 185 Occ=0.000000D+00 E= 1.220087D+00 MO Center= -5.0D-01, 2.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.628362 10 C s 41 -4.927582 2 C py 39 4.020644 2 C s 98 4.017483 4 C px 184 -3.771567 7 C s 186 -2.343079 7 C py 99 -2.208309 4 C py 10 2.068046 1 F s 359 -2.058830 13 C px 275 -1.944452 10 C s Vector 186 Occ=0.000000D+00 E= 1.247143D+00 MO Center= -6.1D-02, -7.0D-02, 3.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.174235 13 C s 361 -6.372680 13 C pz 271 -6.083478 10 C s 39 5.276195 2 C s 101 -5.245155 4 C s 274 -4.656566 10 C pz 43 4.344248 2 C s 188 3.081330 7 C s 97 2.975236 4 C s 99 -2.918461 4 C py Vector 187 Occ=0.000000D+00 E= 1.256211D+00 MO Center= 2.3D-01, 1.7D-01, 4.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.430823 13 C s 271 -3.962081 10 C s 449 -3.070632 16 F s 72 -2.609837 3 F s 101 -2.426652 4 C s 275 2.433478 10 C s 130 2.181395 5 F s 360 2.083372 13 C py 98 2.070724 4 C px 304 1.891575 11 F s Vector 188 Occ=0.000000D+00 E= 1.258704D+00 MO Center= -1.4D-02, 3.5D-02, 8.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.718670 4 C s 39 -4.919753 2 C s 184 -4.785835 7 C s 188 4.555484 7 C s 333 -2.978186 12 F s 391 2.641872 14 F s 180 2.603943 7 C s 275 -2.502901 10 C s 14 2.480440 1 F s 273 2.449524 10 C py Vector 189 Occ=0.000000D+00 E= 1.265126D+00 MO Center= 6.4D-02, 1.7D-01, -1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.411035 7 C s 271 -12.823167 10 C s 97 -7.459605 4 C s 267 4.486719 10 C s 180 -3.386336 7 C s 288 3.387722 10 C dyy 272 3.215967 10 C px 14 3.097803 1 F s 285 3.073094 10 C dxx 290 2.822322 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286098D+00 MO Center= 7.7D-02, -1.8D-01, -4.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.056117 7 C s 43 -3.688225 2 C s 188 3.436995 7 C s 271 -3.308775 10 C s 97 -3.175972 4 C s 180 -2.615695 7 C s 39 2.415766 2 C s 101 2.280677 4 C s 242 2.278672 9 F s 159 2.224925 6 F s Vector 191 Occ=0.000000D+00 E= 1.299035D+00 MO Center= 1.1D-02, 2.0D-01, -5.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.537262 2 C s 275 -5.728269 10 C s 101 -5.034983 4 C s 184 4.266009 7 C s 362 2.296736 13 C s 103 -2.238658 4 C py 72 -2.220840 3 F s 130 2.214515 5 F s 97 -2.189643 4 C s 420 -2.198639 15 F s Vector 192 Occ=0.000000D+00 E= 1.299197D+00 MO Center= 4.1D-01, -2.7D-01, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.029346 10 C s 101 8.606400 4 C s 362 -7.017756 13 C s 43 -5.055996 2 C s 188 -4.480718 7 C s 97 -4.196548 4 C s 217 -2.195092 8 F s 276 -2.124855 10 C px 365 1.900403 13 C pz 186 -1.790636 7 C py Vector 193 Occ=0.000000D+00 E= 1.310402D+00 MO Center= 3.5D-01, -5.9D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.066378 13 C s 184 -3.701464 7 C s 97 3.653127 4 C s 391 2.842334 14 F s 275 2.523804 10 C s 362 -2.454088 13 C s 203 2.105590 7 C dzz 273 2.076014 10 C py 180 1.947248 7 C s 246 -1.766098 9 F s Vector 194 Occ=0.000000D+00 E= 1.313146D+00 MO Center= 2.3D-01, -2.1D-01, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.911332 10 C s 185 3.748177 7 C px 362 -3.151195 13 C s 271 -3.060344 10 C s 98 3.024720 4 C px 188 2.578949 7 C s 101 -2.336246 4 C s 272 2.332586 10 C px 387 2.267653 14 F s 126 1.943481 5 F s Vector 195 Occ=0.000000D+00 E= 1.314195D+00 MO Center= 2.2D-02, -9.6D-03, 2.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.447879 10 C s 275 -4.167759 10 C s 362 4.010018 13 C s 329 -3.403133 12 F s 97 -2.840387 4 C s 358 -2.373767 13 C s 188 -2.040639 7 C s 274 1.865173 10 C pz 361 1.872473 13 C pz 43 1.813685 2 C s Vector 196 Occ=0.000000D+00 E= 1.322192D+00 MO Center= -2.6D-01, 4.8D-02, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.974181 7 C s 184 6.643301 7 C s 275 4.017393 10 C s 39 -3.023846 2 C s 68 -2.954503 3 F s 98 -2.887457 4 C px 185 -2.780843 7 C px 271 2.718370 10 C s 217 2.505753 8 F s 101 -2.242630 4 C s Vector 197 Occ=0.000000D+00 E= 1.332306D+00 MO Center= 7.2D-02, 2.1D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.336390 7 C s 184 -6.804466 7 C s 43 -6.248159 2 C s 39 5.439175 2 C s 362 -5.233571 13 C s 271 4.655613 10 C s 275 -3.224892 10 C s 159 -3.101465 6 F s 278 3.025991 10 C pz 101 2.453324 4 C s Vector 198 Occ=0.000000D+00 E= 1.341043D+00 MO Center= -1.1D-01, 2.8D-01, -5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.667484 4 C s 184 7.560409 7 C s 97 -6.116270 4 C s 43 -5.146134 2 C s 358 -4.691636 13 C s 39 3.995436 2 C s 155 -2.170301 6 F s 10 2.149703 1 F s 217 -2.110371 8 F s 68 -2.049899 3 F s Vector 199 Occ=0.000000D+00 E= 1.343171D+00 MO Center= -2.0D-01, 5.2D-02, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.187767 4 C s 43 -9.757418 2 C s 362 8.164806 13 C s 275 -7.167084 10 C s 97 5.245040 4 C s 188 -5.165319 7 C s 278 -3.202136 10 C pz 14 2.920719 1 F s 39 -2.792944 2 C s 155 2.692399 6 F s Vector 200 Occ=0.000000D+00 E= 1.349041D+00 MO Center= -6.5D-01, -9.3D-02, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.785629 4 C s 275 -6.484460 10 C s 271 5.747457 10 C s 97 -4.847748 4 C s 445 -3.810859 16 F s 43 -3.604980 2 C s 39 2.599506 2 C s 184 2.543295 7 C s 362 2.316582 13 C s 185 -2.237851 7 C px Vector 201 Occ=0.000000D+00 E= 1.355893D+00 MO Center= 2.3D-01, -9.7D-02, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.770990 7 C s 184 -7.123932 7 C s 271 7.067326 10 C s 275 -6.236497 10 C s 274 -3.796090 10 C pz 187 -3.392047 7 C pz 97 3.120487 4 C s 246 -2.881094 9 F s 273 -2.550558 10 C py 362 -2.536718 13 C s Vector 202 Occ=0.000000D+00 E= 1.356876D+00 MO Center= 3.6D-02, -5.4D-02, 1.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.498896 4 C s 358 5.037809 13 C s 362 3.995817 13 C s 43 -3.971866 2 C s 271 -3.948362 10 C s 275 -3.697830 10 C s 184 -2.717038 7 C s 188 1.912026 7 C s 242 -1.873166 9 F s 68 -1.774639 3 F s Vector 203 Occ=0.000000D+00 E= 1.364057D+00 MO Center= 1.7D-01, -1.6D-01, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -12.947079 13 C s 275 12.035913 10 C s 43 6.595667 2 C s 213 3.540052 8 F s 278 3.400353 10 C pz 391 3.413567 14 F s 217 -3.111949 8 F s 365 3.040228 13 C pz 126 -2.922992 5 F s 188 -2.672305 7 C s Vector 204 Occ=0.000000D+00 E= 1.369900D+00 MO Center= -4.6D-02, 7.2D-02, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.078813 4 C s 43 -11.745486 2 C s 97 -5.597807 4 C s 275 4.495696 10 C s 188 -3.694563 7 C s 103 3.356870 4 C py 362 -2.888322 13 C s 45 2.420846 2 C py 93 2.249027 4 C s 274 -2.111437 10 C pz Vector 205 Occ=0.000000D+00 E= 1.382473D+00 MO Center= 3.6D-02, -2.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.446825 10 C s 43 -8.382167 2 C s 271 -4.332886 10 C s 189 -3.040239 7 C px 97 2.997631 4 C s 184 2.966286 7 C s 102 -2.923769 4 C px 358 2.867819 13 C s 103 2.707079 4 C py 278 -2.414139 10 C pz Vector 206 Occ=0.000000D+00 E= 1.386279D+00 MO Center= 1.5D-01, -1.2D-01, 5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.853351 4 C s 275 -7.978906 10 C s 43 -4.176965 2 C s 358 3.597475 13 C s 362 3.574339 13 C s 188 -3.460876 7 C s 189 2.723878 7 C px 97 -2.527374 4 C s 10 2.457888 1 F s 42 -2.325371 2 C pz Vector 207 Occ=0.000000D+00 E= 1.389597D+00 MO Center= -1.8D-01, 3.4D-01, -6.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.282733 4 C s 188 -7.253081 7 C s 362 -6.585267 13 C s 184 5.092840 7 C s 189 3.776468 7 C px 278 3.017362 10 C pz 242 -2.830733 9 F s 72 -2.737747 3 F s 271 -2.738424 10 C s 43 -2.152260 2 C s Vector 208 Occ=0.000000D+00 E= 1.392674D+00 MO Center= 2.1D-01, 4.2D-01, -5.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.347736 10 C s 188 12.748365 7 C s 43 -6.160707 2 C s 362 6.046843 13 C s 39 -5.798159 2 C s 271 -5.072513 10 C s 300 -3.294215 11 F s 358 3.053142 13 C s 14 3.013197 1 F s 102 -2.646823 4 C px Vector 209 Occ=0.000000D+00 E= 1.394596D+00 MO Center= 3.4D-01, -6.5D-02, 9.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.937868 7 C s 275 -15.095214 10 C s 101 -7.903283 4 C s 271 6.189415 10 C s 358 -3.365852 13 C s 191 3.090424 7 C pz 300 -2.983726 11 F s 102 -2.788813 4 C px 184 2.621521 7 C s 274 2.523639 10 C pz Vector 210 Occ=0.000000D+00 E= 1.409736D+00 MO Center= -2.7D-01, 6.8D-01, -5.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.320132 4 C s 275 -7.808856 10 C s 189 5.963336 7 C px 188 -5.765761 7 C s 184 -5.491008 7 C s 43 -5.006469 2 C s 102 4.167375 4 C px 39 2.791031 2 C s 277 2.558356 10 C py 191 2.221881 7 C pz Vector 211 Occ=0.000000D+00 E= 1.414920D+00 MO Center= -2.9D-01, 6.5D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.129132 4 C s 275 -11.442157 10 C s 39 -8.128187 2 C s 362 6.264414 13 C s 416 4.224172 15 F s 184 -4.069625 7 C s 188 -3.590135 7 C s 189 3.440657 7 C px 159 -3.401054 6 F s 10 2.840007 1 F s Vector 212 Occ=0.000000D+00 E= 1.422700D+00 MO Center= 1.5D-01, -1.2D-01, 5.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.810627 10 C s 188 -9.093619 7 C s 362 -7.731984 13 C s 358 5.212485 13 C s 97 4.992212 4 C s 271 -4.012907 10 C s 101 -3.315036 4 C s 191 -3.172014 7 C pz 39 -3.052173 2 C s 43 2.433612 2 C s Vector 213 Occ=0.000000D+00 E= 1.428897D+00 MO Center= 8.1D-02, -5.7D-02, 6.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.927462 7 C s 275 -7.793791 10 C s 271 -6.933493 10 C s 278 6.796450 10 C pz 101 -6.411523 4 C s 362 -6.406482 13 C s 358 5.045597 13 C s 43 3.598205 2 C s 190 3.579019 7 C py 242 3.320846 9 F s Vector 214 Occ=0.000000D+00 E= 1.432374D+00 MO Center= 8.5D-02, -4.9D-01, -2.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.521012 7 C s 275 -19.036256 10 C s 101 -16.783346 4 C s 102 -5.873598 4 C px 189 -4.983768 7 C px 191 3.873787 7 C pz 362 3.741572 13 C s 276 3.690779 10 C px 39 -3.506831 2 C s 184 -3.428864 7 C s Vector 215 Occ=0.000000D+00 E= 1.433306D+00 MO Center= -5.8D-01, 2.1D-01, -4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.244382 7 C s 275 -21.677608 10 C s 101 -10.428845 4 C s 362 7.037041 13 C s 43 6.113755 2 C s 191 3.940534 7 C pz 277 2.955063 10 C py 467 -2.884306 17 H s 358 -2.714294 13 C s 246 -2.494932 9 F s Vector 216 Occ=0.000000D+00 E= 1.436013D+00 MO Center= 4.1D-01, -2.8D-01, -9.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.658390 7 C s 101 -12.878528 4 C s 97 6.048835 4 C s 275 -5.258586 10 C s 358 -4.515940 13 C s 43 4.345714 2 C s 271 -2.671380 10 C s 41 2.451151 2 C py 361 -2.176507 13 C pz 99 2.045739 4 C py Vector 217 Occ=0.000000D+00 E= 1.454743D+00 MO Center= 2.8D-01, 1.3D-02, 6.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.174176 4 C s 39 -6.288195 2 C s 43 -5.168890 2 C s 271 -4.516572 10 C s 188 -4.302287 7 C s 387 -3.109212 14 F s 362 -2.810013 13 C s 103 2.590222 4 C py 72 2.539225 3 F s 275 2.490376 10 C s Vector 218 Occ=0.000000D+00 E= 1.460204D+00 MO Center= 2.2D-01, 2.4D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.438880 7 C s 101 11.559757 4 C s 39 -5.357542 2 C s 275 -4.529523 10 C s 97 4.491120 4 C s 362 4.047574 13 C s 189 3.298211 7 C px 102 3.047576 4 C px 445 2.604238 16 F s 35 2.192977 2 C s Vector 219 Occ=0.000000D+00 E= 1.473882D+00 MO Center= -5.1D-01, 1.8D-01, 1.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.723490 2 C s 188 -9.082431 7 C s 362 8.190151 13 C s 271 4.497911 10 C s 358 4.239889 13 C s 275 -4.152855 10 C s 101 -3.973264 4 C s 184 3.332788 7 C s 39 2.901777 2 C s 98 -2.908382 4 C px Vector 220 Occ=0.000000D+00 E= 1.477274D+00 MO Center= -1.5D-01, 2.1D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.380020 10 C s 362 -11.506464 13 C s 101 7.932445 4 C s 184 -6.752869 7 C s 130 -4.721472 5 F s 97 4.548787 4 C s 271 -3.977498 10 C s 126 3.169796 5 F s 159 -3.051069 6 F s 333 -3.052685 12 F s Vector 221 Occ=0.000000D+00 E= 1.484036D+00 MO Center= -7.4D-03, -2.9D-01, -5.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.921679 10 C s 188 -4.324199 7 C s 97 -4.298226 4 C s 43 -3.582995 2 C s 362 3.529049 13 C s 275 3.479968 10 C s 101 3.290960 4 C s 246 2.751092 9 F s 278 -2.744877 10 C pz 274 2.655871 10 C pz Vector 222 Occ=0.000000D+00 E= 1.499931D+00 MO Center= -1.4D-01, -1.6D-01, -2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.724632 4 C s 43 -10.380649 2 C s 358 7.656049 13 C s 188 -6.354630 7 C s 39 -5.119507 2 C s 97 -4.746049 4 C s 271 4.364356 10 C s 275 -3.385455 10 C s 354 -3.139940 13 C s 273 -2.752824 10 C py Vector 223 Occ=0.000000D+00 E= 1.505235D+00 MO Center= 1.3D-01, 6.6D-02, -5.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -21.040780 10 C s 101 19.188605 4 C s 362 7.177032 13 C s 43 -5.389705 2 C s 184 4.399955 7 C s 185 -3.786337 7 C px 276 3.599303 10 C px 130 -3.571024 5 F s 304 3.546466 11 F s 333 3.389685 12 F s Vector 224 Occ=0.000000D+00 E= 1.511963D+00 MO Center= -1.3D-01, 3.5D-02, -3.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.220962 4 C s 358 12.775854 13 C s 39 10.201618 2 C s 43 -5.356830 2 C s 35 -4.425474 2 C s 130 -3.827545 5 F s 53 -3.676985 2 C dxx 72 -3.589410 3 F s 271 -3.571195 10 C s 391 -3.509321 14 F s Vector 225 Occ=0.000000D+00 E= 1.517708D+00 MO Center= -2.3D-01, -1.9D-01, -3.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.983526 4 C s 43 -7.044957 2 C s 188 5.766158 7 C s 358 -4.860639 13 C s 217 -3.401931 8 F s 184 -3.375570 7 C s 359 -3.387540 13 C px 391 3.336626 14 F s 39 2.857161 2 C s 445 -2.325092 16 F s Vector 226 Occ=0.000000D+00 E= 1.531041D+00 MO Center= 1.1D-01, -1.4D-01, -9.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.932156 10 C s 101 -8.529909 4 C s 271 5.625309 10 C s 189 -4.261732 7 C px 362 -3.703043 13 C s 273 -3.475833 10 C py 39 3.402205 2 C s 43 3.291637 2 C s 185 -2.870017 7 C px 387 2.618114 14 F s Vector 227 Occ=0.000000D+00 E= 1.538277D+00 MO Center= -2.0D-02, 4.3D-01, -1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.659347 4 C s 275 23.467268 10 C s 188 -13.905392 7 C s 43 -13.731573 2 C s 362 -12.781993 13 C s 333 -6.983956 12 F s 184 6.470061 7 C s 97 -6.124717 4 C s 358 -4.921159 13 C s 130 -4.777420 5 F s Vector 228 Occ=0.000000D+00 E= 1.546952D+00 MO Center= -1.4D-01, 1.2D-01, 1.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.627406 10 C s 358 11.954414 13 C s 362 -8.617094 13 C s 271 -7.692568 10 C s 184 5.678379 7 C s 97 4.858028 4 C s 188 -4.788906 7 C s 39 -4.180089 2 C s 333 -3.275499 12 F s 100 -3.074324 4 C pz Vector 229 Occ=0.000000D+00 E= 1.559528D+00 MO Center= 5.0D-01, -7.2D-02, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.260641 7 C s 362 -7.964733 13 C s 275 7.478526 10 C s 271 -6.064397 10 C s 43 -5.420411 2 C s 97 -2.981063 4 C s 217 -2.972041 8 F s 290 2.491785 10 C dzz 267 2.410893 10 C s 278 2.297291 10 C pz Vector 230 Occ=0.000000D+00 E= 1.577488D+00 MO Center= -1.7D-01, -8.4D-02, 9.5D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.949406 4 C s 358 -11.933489 13 C s 188 -9.966442 7 C s 271 -8.996151 10 C s 97 6.658154 4 C s 184 5.251022 7 C s 275 -5.173852 10 C s 39 4.657913 2 C s 43 -4.601554 2 C s 354 3.835268 13 C s Vector 231 Occ=0.000000D+00 E= 1.580622D+00 MO Center= -4.4D-01, 2.9D-01, -4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -15.682084 4 C s 39 14.622175 2 C s 188 10.638283 7 C s 43 8.008555 2 C s 275 5.534072 10 C s 362 -4.811570 13 C s 333 -4.663945 12 F s 35 -3.414239 2 C s 130 -3.425443 5 F s 99 -3.084501 4 C py Vector 232 Occ=0.000000D+00 E= 1.591444D+00 MO Center= 3.1D-01, -4.7D-01, -6.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.648579 7 C s 43 -7.818730 2 C s 184 7.831288 7 C s 246 -7.573167 9 F s 217 -6.619885 8 F s 362 -6.312488 13 C s 271 5.871744 10 C s 187 -4.586659 7 C pz 101 4.024328 4 C s 191 3.325122 7 C pz Vector 233 Occ=0.000000D+00 E= 1.609739D+00 MO Center= -5.7D-02, -1.2D-01, -4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -8.792316 10 C s 97 8.574485 4 C s 43 8.163559 2 C s 275 8.105840 10 C s 101 -7.743460 4 C s 358 -6.503381 13 C s 184 6.062485 7 C s 362 -5.547007 13 C s 39 3.536591 2 C s 333 3.316401 12 F s Vector 234 Occ=0.000000D+00 E= 1.616919D+00 MO Center= -2.0D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -13.779815 10 C s 101 13.615715 4 C s 358 -13.458797 13 C s 97 11.449269 4 C s 275 -10.598843 10 C s 184 8.316406 7 C s 43 -7.007638 2 C s 39 -6.303186 2 C s 333 4.838563 12 F s 267 4.101849 10 C s Vector 235 Occ=0.000000D+00 E= 1.628308D+00 MO Center= -2.6D-02, -2.6D-01, -3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.152335 7 C s 97 -15.963706 4 C s 275 12.291769 10 C s 358 -10.885887 13 C s 39 -8.672904 2 C s 188 -7.667167 7 C s 271 6.986584 10 C s 180 -5.710942 7 C s 93 4.680244 4 C s 362 -4.604064 13 C s Vector 236 Occ=0.000000D+00 E= 1.635907D+00 MO Center= 5.6D-01, -7.9D-03, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.072739 13 C s 184 14.418649 7 C s 271 -12.241655 10 C s 101 8.693639 4 C s 43 -7.231979 2 C s 275 -6.174291 10 C s 362 4.016866 13 C s 97 3.991706 4 C s 246 -3.754107 9 F s 267 3.689853 10 C s Vector 237 Occ=0.000000D+00 E= 1.659875D+00 MO Center= 2.3D-01, 1.5D-01, -9.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.640021 7 C s 188 15.543071 7 C s 101 -14.188700 4 C s 358 -11.508640 13 C s 97 -10.184207 4 C s 39 -7.641111 2 C s 275 -7.576954 10 C s 43 6.171950 2 C s 180 -4.491183 7 C s 274 4.109247 10 C pz Vector 238 Occ=0.000000D+00 E= 1.672691D+00 MO Center= 4.8D-02, -3.1D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.438835 7 C s 275 -11.178135 10 C s 271 -9.502624 10 C s 188 7.786798 7 C s 39 -7.510442 2 C s 362 6.658267 13 C s 99 4.101050 4 C py 358 -4.119900 13 C s 155 3.291198 6 F s 201 -2.862420 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.695902D+00 MO Center= 7.8D-02, 3.7D-01, -1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.807847 4 C s 39 22.513738 2 C s 271 -17.275752 10 C s 358 7.218809 13 C s 101 -6.409447 4 C s 43 6.301824 2 C s 93 5.680842 4 C s 35 -5.514389 2 C s 304 4.885978 11 F s 267 4.589686 10 C s Vector 240 Occ=0.000000D+00 E= 1.705092D+00 MO Center= -2.3D-01, -3.5D-01, 8.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -21.896466 13 C s 271 20.375774 10 C s 97 9.964841 4 C s 184 -6.852201 7 C s 39 6.066957 2 C s 275 5.244718 10 C s 354 4.843083 13 C s 267 -4.719082 10 C s 186 -3.961224 7 C py 362 -3.865534 13 C s Vector 241 Occ=0.000000D+00 E= 1.751476D+00 MO Center= -1.1D-01, 9.5D-02, -3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -21.287505 4 C s 39 20.325141 2 C s 271 14.777102 10 C s 358 -9.656274 13 C s 275 -7.533802 10 C s 101 6.753411 4 C s 35 -6.343658 2 C s 93 5.506233 4 C s 53 -4.756602 2 C dxx 184 4.409868 7 C s Vector 242 Occ=0.000000D+00 E= 1.776396D+00 MO Center= 1.1D-01, -1.2D-01, -7.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.959311 7 C s 271 -14.074963 10 C s 358 10.352719 13 C s 188 -9.610261 7 C s 97 -7.391917 4 C s 275 6.601681 10 C s 180 -5.952959 7 C s 198 -4.213556 7 C dxx 203 -3.905465 7 C dzz 267 3.777224 10 C s Vector 243 Occ=0.000000D+00 E= 1.790979D+00 MO Center= -2.5D-01, 1.8D-01, -5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.172073 4 C s 242 -4.134709 9 F s 159 -2.974491 6 F s 275 -2.849461 10 C s 155 -2.717272 6 F s 184 2.596034 7 C s 68 -2.490196 3 F s 187 -2.492197 7 C pz 329 -2.472232 12 F s 271 -2.433733 10 C s Vector 244 Occ=0.000000D+00 E= 1.850889D+00 MO Center= -5.4D-01, 6.0D-02, 3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.370502 2 C s 271 5.800265 10 C s 184 4.425594 7 C s 97 3.368916 4 C s 10 -3.184301 1 F s 445 -3.142229 16 F s 358 3.052831 13 C s 126 -3.006805 5 F s 213 -2.815855 8 F s 359 -2.680499 13 C px Vector 245 Occ=0.000000D+00 E= 1.955415D+00 MO Center= -5.0D-02, -1.5D-01, 6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.153228 7 C s 101 -5.630753 4 C s 275 -5.164154 10 C s 97 -4.888981 4 C s 39 3.432925 2 C s 184 2.583647 7 C s 43 2.285615 2 C s 358 -1.641075 13 C s 304 1.473612 11 F s 449 1.480050 16 F s Vector 246 Occ=0.000000D+00 E= 1.978545D+00 MO Center= 4.7D-01, -3.3D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.447754 4 C s 39 -3.842337 2 C s 271 3.642895 10 C s 184 -3.523414 7 C s 275 2.814339 10 C s 362 -2.000896 13 C s 188 1.509478 7 C s 43 -1.414721 2 C s 185 1.287763 7 C px 304 -1.055493 11 F s Vector 247 Occ=0.000000D+00 E= 1.991055D+00 MO Center= 2.7D-01, 1.4D-01, -3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.247180 2 C s 188 -3.192292 7 C s 97 -3.152840 4 C s 358 2.700250 13 C s 43 1.957937 2 C s 189 1.697351 7 C px 271 -1.547275 10 C s 40 1.199834 2 C px 101 1.137057 4 C s 35 -1.038021 2 C s Vector 248 Occ=0.000000D+00 E= 2.001069D+00 MO Center= 3.1D-01, 1.2D-01, 6.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.872941 4 C s 275 -3.986724 10 C s 39 -3.823737 2 C s 188 3.657266 7 C s 101 -2.792093 4 C s 358 2.438206 13 C s 14 1.903819 1 F s 273 1.523704 10 C py 362 1.528087 13 C s 271 -1.452109 10 C s Vector 249 Occ=0.000000D+00 E= 2.007943D+00 MO Center= -2.1D-01, -1.1D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.992992 10 C s 184 -3.236910 7 C s 97 2.108859 4 C s 358 -2.111125 13 C s 100 2.074773 4 C pz 43 1.726261 2 C s 275 -1.566532 10 C s 126 -1.290365 5 F s 130 -1.039038 5 F s 420 1.030067 15 F s Vector 250 Occ=0.000000D+00 E= 2.030125D+00 MO Center= -3.9D-01, 1.8D-01, -7.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.319349 4 C s 101 2.975632 4 C s 39 -2.829698 2 C s 187 -1.975876 7 C pz 184 -1.826099 7 C s 93 -1.320853 4 C s 274 -1.135430 10 C pz 188 -1.126841 7 C s 185 -1.014503 7 C px 275 -0.975492 10 C s Vector 251 Occ=0.000000D+00 E= 2.037099D+00 MO Center= 5.9D-01, -8.9D-03, 8.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.633859 7 C s 101 4.405268 4 C s 358 -3.860099 13 C s 271 3.691484 10 C s 43 -2.929285 2 C s 97 2.050108 4 C s 360 1.843973 13 C py 391 1.699255 14 F s 39 -1.399830 2 C s 273 -1.337301 10 C py Vector 252 Occ=0.000000D+00 E= 2.043482D+00 MO Center= 8.1D-01, -3.1D-01, 1.2D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.747560 2 C s 272 2.428717 10 C px 300 -2.042634 11 F s 358 1.995294 13 C s 362 1.952006 13 C s 329 -1.785449 12 F s 273 1.671115 10 C py 359 -1.633209 13 C px 184 -1.624410 7 C s 275 -1.615176 10 C s Vector 253 Occ=0.000000D+00 E= 2.054824D+00 MO Center= 2.1D-01, -9.4D-02, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.163727 7 C s 275 4.936181 10 C s 362 -4.586370 13 C s 43 -4.015425 2 C s 39 2.539613 2 C s 184 2.526397 7 C s 101 2.478296 4 C s 358 2.199335 13 C s 333 -2.099977 12 F s 130 -1.670192 5 F s Vector 254 Occ=0.000000D+00 E= 2.069773D+00 MO Center= -3.2D-01, -9.7D-03, -3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.493150 10 C s 101 -5.179005 4 C s 97 -4.790933 4 C s 362 -2.809256 13 C s 43 2.417996 2 C s 271 2.129955 10 C s 39 2.015048 2 C s 358 -1.428873 13 C s 449 1.433272 16 F s 93 1.403705 4 C s Vector 255 Occ=0.000000D+00 E= 2.072345D+00 MO Center= -5.8D-02, -4.7D-01, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.930884 4 C s 358 4.530790 13 C s 184 -4.473925 7 C s 39 4.006076 2 C s 188 -3.516728 7 C s 362 -2.457209 13 C s 274 -2.292964 10 C pz 189 1.770379 7 C px 271 -1.760374 10 C s 126 1.674001 5 F s Vector 256 Occ=0.000000D+00 E= 2.088802D+00 MO Center= 3.5D-01, 1.2D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.092622 2 C s 101 -2.447247 4 C s 97 -1.867339 4 C s 271 1.807108 10 C s 275 -1.781377 10 C s 184 -1.611581 7 C s 14 -1.422073 1 F s 242 1.420054 9 F s 99 1.311766 4 C py 159 1.292622 6 F s Vector 257 Occ=0.000000D+00 E= 2.093768D+00 MO Center= 4.6D-01, -3.9D-01, 4.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.696140 7 C s 39 -4.922255 2 C s 184 3.830236 7 C s 362 -2.578272 13 C s 358 -2.300931 13 C s 97 -2.011240 4 C s 246 -1.754376 9 F s 278 1.700495 10 C pz 275 -1.647234 10 C s 191 1.520888 7 C pz Vector 258 Occ=0.000000D+00 E= 2.102738D+00 MO Center= 6.2D-01, -9.6D-02, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.273710 10 C s 97 3.872975 4 C s 188 3.270272 7 C s 101 -2.595133 4 C s 358 2.506962 13 C s 362 -2.221747 13 C s 189 -2.011949 7 C px 43 -1.957623 2 C s 102 -1.720830 4 C px 304 -1.618532 11 F s Vector 259 Occ=0.000000D+00 E= 2.106447D+00 MO Center= -1.1D-01, 3.4D-02, 9.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.309576 7 C s 39 3.159892 2 C s 271 -3.042856 10 C s 97 2.550835 4 C s 185 1.772494 7 C px 14 -1.275103 1 F s 278 -1.253031 10 C pz 333 1.246886 12 F s 35 -1.220352 2 C s 98 1.213850 4 C px Vector 260 Occ=0.000000D+00 E= 2.114726D+00 MO Center= -2.4D-01, 1.5D-02, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.214713 7 C s 271 -6.258578 10 C s 275 -5.168681 10 C s 101 -4.878338 4 C s 184 -2.687110 7 C s 99 -2.189774 4 C py 213 2.158088 8 F s 39 2.133684 2 C s 98 1.618047 4 C px 191 1.541814 7 C pz Vector 261 Occ=0.000000D+00 E= 2.132484D+00 MO Center= -4.5D-01, -1.6D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.897219 7 C s 97 -5.031066 4 C s 39 -2.857879 2 C s 101 2.659191 4 C s 358 -2.527417 13 C s 43 -2.041937 2 C s 180 -1.679237 7 C s 300 1.582533 11 F s 246 -1.542476 9 F s 217 -1.516903 8 F s Vector 262 Occ=0.000000D+00 E= 2.148300D+00 MO Center= 3.5D-01, 3.1D-01, 1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.070178 13 C s 97 -5.132268 4 C s 184 -4.298189 7 C s 275 -3.153225 10 C s 274 -2.892652 10 C pz 185 -2.582493 7 C px 354 -2.540528 13 C s 188 2.138738 7 C s 361 -2.029400 13 C pz 101 -1.888158 4 C s Vector 263 Occ=0.000000D+00 E= 2.182551D+00 MO Center= -6.2D-01, 3.7D-01, -6.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.983268 7 C s 271 -6.470248 10 C s 358 5.171748 13 C s 97 -4.307139 4 C s 188 2.381307 7 C s 361 -1.804102 13 C pz 246 -1.748023 9 F s 98 -1.564664 4 C px 329 1.547143 12 F s 274 -1.445832 10 C pz Vector 264 Occ=0.000000D+00 E= 2.199041D+00 MO Center= 3.6D-01, 6.7D-02, -3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.874614 10 C s 97 -5.863360 4 C s 39 4.994960 2 C s 333 -3.104181 12 F s 101 -2.730422 4 C s 186 -2.741096 7 C py 267 -2.642323 10 C s 188 2.526119 7 C s 273 2.467011 10 C py 358 -2.428679 13 C s Vector 265 Occ=0.000000D+00 E= 2.216757D+00 MO Center= -8.5D-01, 4.6D-01, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.317852 4 C s 188 4.651621 7 C s 39 -3.981216 2 C s 362 -3.649783 13 C s 101 3.394555 4 C s 43 -3.145958 2 C s 130 -2.177919 5 F s 93 -2.109156 4 C s 184 -1.950851 7 C s 217 -1.913872 8 F s Vector 266 Occ=0.000000D+00 E= 2.237690D+00 MO Center= -2.1D-01, 4.4D-01, -4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.429851 10 C s 184 -4.869387 7 C s 275 2.425743 10 C s 39 -2.298754 2 C s 304 -2.249890 11 F s 358 1.868167 13 C s 188 -1.792588 7 C s 267 -1.514410 10 C s 42 -1.396164 2 C pz 273 -1.362202 10 C py Vector 267 Occ=0.000000D+00 E= 2.282458D+00 MO Center= -7.8D-02, -3.7D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.123594 7 C s 271 -9.537705 10 C s 275 4.996503 10 C s 188 -4.568844 7 C s 180 -3.198454 7 C s 187 2.713823 7 C pz 217 -2.381082 8 F s 362 -2.249130 13 C s 267 2.207824 10 C s 198 -2.116615 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.285531D+00 MO Center= 1.1D-01, -2.7D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -7.921348 13 C s 271 7.743874 10 C s 101 5.915104 4 C s 184 5.659295 7 C s 97 -3.829584 4 C s 43 -3.597358 2 C s 186 -2.284454 7 C py 213 -2.076856 8 F s 246 -1.951300 9 F s 180 -1.845207 7 C s Vector 269 Occ=0.000000D+00 E= 2.316539D+00 MO Center= 2.7D-01, 3.7D-02, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.078421 10 C s 184 4.616440 7 C s 275 3.457120 10 C s 39 -2.956903 2 C s 187 -2.848149 7 C pz 242 -2.818343 9 F s 246 -2.550675 9 F s 188 2.177803 7 C s 362 -1.998446 13 C s 43 -1.956819 2 C s Vector 270 Occ=0.000000D+00 E= 2.332187D+00 MO Center= -8.8D-02, -1.5D-02, -5.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.386493 7 C s 97 -6.586460 4 C s 39 -3.551466 2 C s 358 2.835598 13 C s 272 2.420188 10 C px 180 -2.258169 7 C s 275 1.965245 10 C s 100 1.948186 4 C pz 304 -1.827703 11 F s 188 -1.813280 7 C s Vector 271 Occ=0.000000D+00 E= 2.340047D+00 MO Center= 3.8D-02, 1.2D-01, -3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.097570 4 C s 184 -7.812676 7 C s 188 5.780245 7 C s 101 -3.604923 4 C s 275 -3.278138 10 C s 93 -2.861795 4 C s 273 -2.014904 10 C py 180 1.916384 7 C s 358 -1.868674 13 C s 271 1.792245 10 C s Vector 272 Occ=0.000000D+00 E= 2.375131D+00 MO Center= 4.2D-01, -3.8D-01, 6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.128904 10 C s 184 3.676559 7 C s 358 -2.711180 13 C s 101 -2.350145 4 C s 97 -2.181287 4 C s 100 -2.111773 4 C pz 267 -2.049987 10 C s 188 1.874997 7 C s 300 -1.695264 11 F s 43 1.618828 2 C s Vector 273 Occ=0.000000D+00 E= 2.413271D+00 MO Center= -3.5D-01, 2.9D-01, -1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.660822 7 C s 101 2.561393 4 C s 275 1.276663 10 C s 184 -1.122292 7 C s 41 0.935826 2 C py 290 0.920632 10 C dzz 43 -0.869330 2 C s 56 -0.828301 2 C dyy 39 0.796701 2 C s 100 0.798988 4 C pz Vector 274 Occ=0.000000D+00 E= 2.435487D+00 MO Center= 6.4D-02, 9.8D-02, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.382761 10 C s 358 -5.128522 13 C s 184 -3.891551 7 C s 275 -2.531691 10 C s 97 2.205840 4 C s 272 -2.202672 10 C px 361 1.977630 13 C pz 329 -1.732453 12 F s 101 -1.672106 4 C s 188 1.589584 7 C s Vector 275 Occ=0.000000D+00 E= 2.445643D+00 MO Center= -9.0D-02, -2.7D-01, -6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.781147 4 C s 184 4.212199 7 C s 43 -2.387736 2 C s 101 2.289447 4 C s 275 1.852247 10 C s 159 -1.721614 6 F s 246 -1.362579 9 F s 155 -1.343421 6 F s 213 -1.302079 8 F s 111 -1.132774 4 C dxx Vector 276 Occ=0.000000D+00 E= 2.457218D+00 MO Center= -9.7D-01, 4.5D-01, -9.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.569525 10 C s 97 -2.402126 4 C s 188 2.006851 7 C s 184 -1.991506 7 C s 358 -1.889549 13 C s 187 -1.801418 7 C pz 39 -1.783986 2 C s 273 -1.569534 10 C py 275 -1.401084 10 C s 185 -1.331106 7 C px Vector 277 Occ=0.000000D+00 E= 2.501663D+00 MO Center= 1.0D-01, 1.3D-01, -6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.892443 7 C s 39 2.787271 2 C s 358 2.489059 13 C s 362 -2.278439 13 C s 271 -1.957414 10 C s 186 -1.648220 7 C py 275 1.622781 10 C s 274 -1.484148 10 C pz 278 1.180959 10 C pz 40 0.982139 2 C px Vector 278 Occ=0.000000D+00 E= 2.519601D+00 MO Center= 3.0D-01, -1.6D-01, 3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.241569 7 C s 97 3.059046 4 C s 275 2.157505 10 C s 98 2.022795 4 C px 304 -1.821245 11 F s 272 1.756278 10 C px 43 -1.719649 2 C s 185 1.492446 7 C px 358 1.495917 13 C s 39 -1.479315 2 C s Vector 279 Occ=0.000000D+00 E= 2.537214D+00 MO Center= -5.5D-01, 4.2D-01, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.801134 7 C s 100 3.223951 4 C pz 188 -2.821319 7 C s 42 2.768311 2 C pz 14 -2.438884 1 F s 126 -2.403146 5 F s 43 2.369986 2 C s 159 2.316008 6 F s 101 -2.182088 4 C s 358 -2.104344 13 C s Vector 280 Occ=0.000000D+00 E= 2.552005D+00 MO Center= -5.0D-01, 4.4D-01, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.761268 4 C s 184 5.069810 7 C s 358 -4.436657 13 C s 271 3.516086 10 C s 43 -2.850511 2 C s 362 -2.808232 13 C s 275 2.629398 10 C s 217 -2.353814 8 F s 42 -1.820787 2 C pz 213 -1.827492 8 F s Vector 281 Occ=0.000000D+00 E= 2.568166D+00 MO Center= 1.5D-01, 2.0D-01, 1.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.988735 4 C s 275 3.753820 10 C s 362 -3.653795 13 C s 101 2.652945 4 C s 186 -2.127067 7 C py 43 -2.003928 2 C s 272 1.920173 10 C px 130 -1.716756 5 F s 213 -1.686673 8 F s 304 -1.690850 11 F s Vector 282 Occ=0.000000D+00 E= 2.576786D+00 MO Center= 4.4D-01, -1.1D-01, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.526625 7 C s 271 3.388993 10 C s 97 -3.062225 4 C s 360 3.016159 13 C py 329 -2.825968 12 F s 273 2.684470 10 C py 333 -2.417090 12 F s 100 -2.397932 4 C pz 387 2.313488 14 F s 391 2.294415 14 F s Vector 283 Occ=0.000000D+00 E= 2.606353D+00 MO Center= 5.6D-01, -2.5D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.070568 13 C px 39 4.030199 2 C s 416 -3.163645 15 F s 184 -2.540391 7 C s 445 2.533746 16 F s 97 -2.455197 4 C s 420 -2.325578 15 F s 275 2.056063 10 C s 449 2.033758 16 F s 374 1.974572 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.610804D+00 MO Center= 2.3D-01, -3.6D-01, 4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.580052 7 C s 271 -4.081096 10 C s 275 -3.205015 10 C s 358 -3.213344 13 C s 187 2.974207 7 C pz 360 2.526696 13 C py 188 2.298884 7 C s 391 2.223192 14 F s 180 -2.178493 7 C s 387 2.083416 14 F s Vector 285 Occ=0.000000D+00 E= 2.644770D+00 MO Center= 5.9D-01, -3.3D-03, 4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.377103 7 C s 39 -2.887170 2 C s 273 2.856952 10 C py 300 2.580315 11 F s 329 -2.297820 12 F s 360 -2.296617 13 C py 272 -1.806377 10 C px 445 1.671652 16 F s 359 1.647623 13 C px 449 1.616081 16 F s Vector 286 Occ=0.000000D+00 E= 2.657695D+00 MO Center= -4.1D-01, 1.1D-01, -4.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.020240 10 C s 100 -3.772927 4 C pz 97 -3.725992 4 C s 39 2.550156 2 C s 126 2.423648 5 F s 186 -2.292537 7 C py 358 -2.279927 13 C s 184 -2.241510 7 C s 272 -2.237994 10 C px 101 -2.066870 4 C s Vector 287 Occ=0.000000D+00 E= 2.677958D+00 MO Center= -9.9D-02, -3.3D-02, -4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.408205 10 C s 97 -4.659846 4 C s 186 -3.935557 7 C py 213 -3.089893 8 F s 39 2.884447 2 C s 242 2.271637 9 F s 184 -2.182275 7 C s 93 1.927206 4 C s 275 1.936577 10 C s 217 -1.852821 8 F s Vector 288 Occ=0.000000D+00 E= 2.686673D+00 MO Center= 1.6D-01, -2.6D-01, -3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.151264 4 C s 271 -3.656290 10 C s 101 2.878671 4 C s 275 -1.918177 10 C s 93 -1.839774 4 C s 126 1.742777 5 F s 272 1.643668 10 C px 267 1.556278 10 C s 98 1.525222 4 C px 416 -1.519641 15 F s Vector 289 Occ=0.000000D+00 E= 2.698016D+00 MO Center= -6.1D-01, -2.1D-02, -5.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.358695 6 F s 100 3.176852 4 C pz 97 2.279758 4 C s 93 -2.124803 4 C s 116 -1.942099 4 C dzz 184 -1.823188 7 C s 115 -1.526099 4 C dyz 158 1.422972 6 F pz 159 1.377693 6 F s 99 1.329065 4 C py Vector 290 Occ=0.000000D+00 E= 2.728556D+00 MO Center= 5.0D-01, -2.0D-01, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.088126 7 C s 97 -5.804431 4 C s 188 -3.444159 7 C s 358 -2.866280 13 C s 362 2.404344 13 C s 180 -2.294425 7 C s 187 2.135621 7 C pz 201 -1.854969 7 C dyy 300 -1.860184 11 F s 273 -1.735186 10 C py Vector 291 Occ=0.000000D+00 E= 2.735663D+00 MO Center= 1.2D-01, 1.6D-01, -3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.193485 10 C s 184 6.060209 7 C s 187 2.767001 7 C pz 273 2.609635 10 C py 188 -2.346237 7 C s 126 -2.289619 5 F s 288 2.194151 10 C dyy 180 -2.057665 7 C s 267 2.061264 10 C s 242 1.994639 9 F s Vector 292 Occ=0.000000D+00 E= 2.792499D+00 MO Center= -7.8D-01, 5.0D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.929369 4 C s 39 -6.752668 2 C s 101 -5.881321 4 C s 184 -3.817762 7 C s 466 3.068506 17 H s 99 3.007963 4 C py 185 2.789294 7 C px 43 2.725626 2 C s 275 2.171165 10 C s 41 2.103432 2 C py Vector 293 Occ=0.000000D+00 E= 2.811218D+00 MO Center= -3.6D-01, 4.3D-01, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.610663 10 C s 358 -5.163340 13 C s 101 4.208249 4 C s 275 -4.180506 10 C s 39 3.623847 2 C s 267 -2.787000 10 C s 184 -2.370398 7 C s 272 -2.360820 10 C px 362 2.201251 13 C s 57 -2.189777 2 C dyz Vector 294 Occ=0.000000D+00 E= 2.823081D+00 MO Center= -6.2D-01, 5.7D-02, -5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.381009 10 C s 101 3.685594 4 C s 39 3.240813 2 C s 466 -2.783743 17 H s 184 -2.464664 7 C s 43 -2.147091 2 C s 187 -1.908698 7 C pz 242 -1.624043 9 F s 274 -1.601846 10 C pz 99 -1.531019 4 C py Vector 295 Occ=0.000000D+00 E= 2.912600D+00 MO Center= 2.0D-01, -1.2D-01, 3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.464598 10 C s 271 -5.210180 10 C s 358 4.317853 13 C s 362 -2.801437 13 C s 185 2.736734 7 C px 97 2.465257 4 C s 184 2.452275 7 C s 354 -2.345303 13 C s 101 -2.154902 4 C s 186 1.958925 7 C py Vector 296 Occ=0.000000D+00 E= 2.939676D+00 MO Center= 3.5D-02, 1.2D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.367582 9 F s 466 -2.378421 17 H s 271 -2.240337 10 C s 286 2.178866 10 C dxy 43 1.919472 2 C s 186 -1.622085 7 C py 416 1.628977 15 F s 187 1.522635 7 C pz 362 -1.521748 13 C s 97 1.491239 4 C s Vector 297 Occ=0.000000D+00 E= 2.982685D+00 MO Center= -1.3D+00, 4.8D-01, -8.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.394030 4 C s 101 3.515558 4 C s 275 -2.856374 10 C s 39 -2.737953 2 C s 40 -2.499321 2 C px 43 -2.498439 2 C s 466 -2.206860 17 H s 184 -2.016656 7 C s 358 -1.955430 13 C s 362 1.863326 13 C s Vector 298 Occ=0.000000D+00 E= 2.991743D+00 MO Center= -6.8D-01, -1.0D-01, -7.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.693924 2 C s 184 2.400505 7 C s 112 2.357018 4 C dxy 99 -2.342588 4 C py 213 2.209583 8 F s 97 -2.194905 4 C s 199 2.078229 7 C dxy 186 2.000049 7 C py 329 -1.675582 12 F s 273 1.632097 10 C py Vector 299 Occ=0.000000D+00 E= 3.045674D+00 MO Center= -1.6D-01, -1.3D-01, -7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.648545 7 C s 271 -3.584977 10 C s 272 2.337245 10 C px 186 2.319044 7 C py 187 2.250829 7 C pz 113 2.152777 4 C dxz 200 1.902306 7 C dxz 466 -1.863715 17 H s 300 -1.713975 11 F s 100 -1.679436 4 C pz Vector 300 Occ=0.000000D+00 E= 3.113638D+00 MO Center= 2.1D-01, -7.7D-02, 8.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.434555 4 C s 184 -3.418179 7 C s 188 2.827117 7 C s 43 -2.606814 2 C s 274 -2.080701 10 C pz 213 -1.917872 8 F s 362 -1.698944 13 C s 98 1.633204 4 C px 201 1.580064 7 C dyy 300 -1.454281 11 F s Vector 301 Occ=0.000000D+00 E= 3.135740D+00 MO Center= 2.7D-01, -1.3D-01, 9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.757728 7 C s 39 3.105512 2 C s 188 -2.660192 7 C s 271 -2.537717 10 C s 275 2.197858 10 C s 287 -2.107184 10 C dxz 373 2.064059 13 C dxy 272 1.872824 10 C px 300 -1.680378 11 F s 274 1.420276 10 C pz Vector 302 Occ=0.000000D+00 E= 3.155358D+00 MO Center= 5.8D-01, -1.7D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.264915 12 F s 273 2.138294 10 C py 376 -2.034241 13 C dyz 288 1.655716 10 C dyy 362 1.447451 13 C s 289 -1.330300 10 C dyz 333 -1.258496 12 F s 331 1.202641 12 F py 372 1.195601 13 C dxx 43 -1.096678 2 C s Vector 303 Occ=0.000000D+00 E= 3.242743D+00 MO Center= 2.1D-02, -5.7D-02, 3.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.653351 10 C s 188 2.674126 7 C s 329 2.076536 12 F s 416 1.966003 15 F s 126 -1.850263 5 F s 185 -1.811756 7 C px 445 1.816548 16 F s 267 -1.665380 10 C s 362 -1.598443 13 C s 99 -1.580247 4 C py Vector 304 Occ=0.000000D+00 E= 3.307907D+00 MO Center= -5.5D-01, 1.0D-01, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.095012 7 C s 101 -2.045770 4 C s 39 2.007272 2 C s 242 -1.997102 9 F s 97 1.950418 4 C s 275 -1.857606 10 C s 184 -1.737453 7 C s 466 1.516401 17 H s 99 -1.271395 4 C py 187 -1.192436 7 C pz Vector 305 Occ=0.000000D+00 E= 3.335272D+00 MO Center= 1.6D-02, -1.4D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.452030 6 F s 300 1.346142 11 F s 100 1.273840 4 C pz 272 -1.054321 10 C px 159 1.031161 6 F s 112 -0.922508 4 C dxy 113 -0.882775 4 C dxz 99 0.877630 4 C py 35 -0.854156 2 C s 304 0.849703 11 F s Vector 306 Occ=0.000000D+00 E= 3.353283D+00 MO Center= -1.4D+00, 6.9D-01, -9.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.377766 2 C dyz 188 -1.852070 7 C s 100 1.779270 4 C pz 38 1.713044 2 C pz 68 1.337659 3 F s 10 -1.295307 1 F s 155 1.283574 6 F s 42 1.272452 2 C pz 55 1.232751 2 C dxz 362 1.187363 13 C s Vector 307 Occ=0.000000D+00 E= 3.365174D+00 MO Center= -1.5D-01, 1.7D-01, -2.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.548137 7 C s 101 -2.818610 4 C s 39 2.553830 2 C s 41 -1.435271 2 C py 185 1.415127 7 C px 35 -1.311130 2 C s 98 1.264520 4 C px 213 -1.238356 8 F s 53 -1.196067 2 C dxx 54 -1.199672 2 C dxy Vector 308 Occ=0.000000D+00 E= 3.392664D+00 MO Center= 1.6D-01, 1.5D-01, 4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.094843 2 C s 101 -1.937468 4 C s 188 1.864345 7 C s 300 -1.694771 11 F s 272 1.440868 10 C px 360 1.423516 13 C py 41 -1.236990 2 C py 466 1.235944 17 H s 155 1.192223 6 F s 98 1.160431 4 C px Vector 309 Occ=0.000000D+00 E= 3.402796D+00 MO Center= 1.8D-02, -6.9D-02, 5.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.809023 10 C s 184 1.936223 7 C s 359 -1.737410 13 C px 416 1.690176 15 F s 271 -1.490736 10 C s 374 -1.492415 13 C dxz 466 1.444329 17 H s 187 1.425809 7 C pz 272 1.320314 10 C px 186 1.107942 7 C py Vector 310 Occ=0.000000D+00 E= 3.431612D+00 MO Center= 2.0D-01, -7.5D-02, 4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.456041 4 C s 358 2.288142 13 C s 275 2.199434 10 C s 374 -1.683202 13 C dxz 466 -1.605349 17 H s 387 -1.582365 14 F s 39 -1.562458 2 C s 242 -1.523335 9 F s 184 -1.487682 7 C s 360 -1.484886 13 C py Vector 311 Occ=0.000000D+00 E= 3.454535D+00 MO Center= 2.0D-01, -1.2D-01, 7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 2.278880 13 C dyz 101 -1.746599 4 C s 374 -1.734112 13 C dxz 300 1.356642 11 F s 359 -1.361563 13 C px 188 -1.299022 7 C s 271 -1.304242 10 C s 373 -1.281774 13 C dxy 126 1.212154 5 F s 274 1.194516 10 C pz Vector 312 Occ=0.000000D+00 E= 3.463576D+00 MO Center= -7.6D-01, 4.6D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.163693 7 C s 98 2.179756 4 C px 41 -2.145393 2 C py 93 -1.831038 4 C s 358 -1.536915 13 C s 376 -1.463648 13 C dyz 126 1.347496 5 F s 43 -1.294563 2 C s 273 -1.297368 10 C py 275 -1.286813 10 C s Vector 313 Occ=0.000000D+00 E= 3.466436D+00 MO Center= -9.1D-01, 4.0D-01, -5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.976819 17 H s 155 2.048872 6 F s 358 -2.026143 13 C s 55 -1.858680 2 C dxz 188 -1.744932 7 C s 35 -1.696806 2 C s 40 1.673538 2 C px 445 1.643557 16 F s 242 1.575149 9 F s 53 -1.512601 2 C dxx Vector 314 Occ=0.000000D+00 E= 3.480044D+00 MO Center= -3.4D-01, 2.7D-01, 4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.401944 10 C s 101 -2.786915 4 C s 373 2.307528 13 C dxy 55 1.940380 2 C dxz 445 1.622278 16 F s 42 1.568942 2 C pz 115 -1.434211 4 C dyz 362 -1.436258 13 C s 68 1.334456 3 F s 155 1.317286 6 F s Vector 315 Occ=0.000000D+00 E= 3.510984D+00 MO Center= -2.6D-02, 5.2D-02, 2.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.985887 7 C s 101 -3.701443 4 C s 376 -1.990367 13 C dyz 100 -1.906783 4 C pz 113 1.784408 4 C dxz 358 1.688215 13 C s 273 -1.549310 10 C py 300 -1.551617 11 F s 155 -1.494944 6 F s 184 1.401285 7 C s Vector 316 Occ=0.000000D+00 E= 3.532127D+00 MO Center= 5.1D-01, -2.0D-01, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.697699 10 C s 271 2.318637 10 C s 374 -2.272156 13 C dxz 362 -2.058267 13 C s 267 -1.637619 10 C s 360 1.576185 13 C py 101 1.445956 4 C s 272 -1.421429 10 C px 376 -1.380449 13 C dyz 97 -1.319418 4 C s Vector 317 Occ=0.000000D+00 E= 3.558378D+00 MO Center= 2.3D-01, -1.1D-01, 6.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.653135 7 C s 358 4.727024 13 C s 361 -4.454825 13 C pz 275 -3.860654 10 C s 274 -3.417501 10 C pz 271 -3.001000 10 C s 99 2.207157 4 C py 272 1.928862 10 C px 377 1.677582 13 C dzz 39 -1.637550 2 C s Vector 318 Occ=0.000000D+00 E= 3.566049D+00 MO Center= -9.9D-01, 5.0D-01, -6.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.413954 4 C s 188 -6.125574 7 C s 99 3.092716 4 C py 54 2.842067 2 C dxy 275 2.614173 10 C s 39 -2.366533 2 C s 43 -2.351419 2 C s 41 2.214864 2 C py 361 1.466183 13 C pz 358 -1.358745 13 C s Vector 319 Occ=0.000000D+00 E= 3.617803D+00 MO Center= -5.2D-02, -1.3D-01, -4.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.498516 10 C s 185 3.285008 7 C px 187 2.935108 7 C pz 98 2.736146 4 C px 272 2.384457 10 C px 97 1.950016 4 C s 111 1.834099 4 C dxx 274 1.762264 10 C pz 275 -1.735295 10 C s 100 1.645878 4 C pz Vector 320 Occ=0.000000D+00 E= 3.636453D+00 MO Center= 5.5D-02, -1.8D-01, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.879120 2 C s 112 -1.930983 4 C dxy 188 1.931016 7 C s 274 1.815048 10 C pz 185 1.672131 7 C px 329 1.630273 12 F s 273 -1.463450 10 C py 272 1.422162 10 C px 300 -1.411283 11 F s 202 1.307947 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.662980D+00 MO Center= -1.4D-01, -1.3D-01, -4.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.151774 4 C s 184 -4.978035 7 C s 43 -4.350678 2 C s 98 3.660805 4 C px 186 -2.565453 7 C py 274 -2.574755 10 C pz 39 2.336523 2 C s 287 2.343711 10 C dxz 187 -2.286389 7 C pz 188 -2.243801 7 C s Vector 322 Occ=0.000000D+00 E= 3.674222D+00 MO Center= -5.8D-01, 4.9D-01, -4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.409218 2 C s 40 2.743250 2 C px 466 2.388075 17 H s 184 -2.201454 7 C s 36 2.003830 2 C px 10 -1.873373 1 F s 99 -1.848232 4 C py 329 1.671771 12 F s 68 -1.477477 3 F s 467 1.377800 17 H s Vector 323 Occ=0.000000D+00 E= 3.688506D+00 MO Center= -2.7D-01, -1.3D-01, -6.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.766619 7 C s 115 -2.439951 4 C dyz 126 -2.019785 5 F s 202 1.791160 7 C dyz 274 1.635303 10 C pz 10 -1.551674 1 F s 187 1.557903 7 C pz 101 -1.532852 4 C s 287 -1.388718 10 C dxz 68 1.380209 3 F s Vector 324 Occ=0.000000D+00 E= 3.702062D+00 MO Center= -3.4D-01, 3.7D-02, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.592577 4 C s 275 -4.563072 10 C s 43 -2.935453 2 C s 112 2.459493 4 C dxy 115 2.335093 4 C dyz 185 -2.095322 7 C px 186 -2.059395 7 C py 289 -1.653860 10 C dyz 68 -1.596392 3 F s 159 -1.550737 6 F s Vector 325 Occ=0.000000D+00 E= 3.704932D+00 MO Center= 2.6D-01, -4.8D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.616409 4 C s 289 2.323478 10 C dyz 101 2.155703 4 C s 271 -2.098293 10 C s 43 -1.803879 2 C s 185 1.742396 7 C px 360 -1.481167 13 C py 272 1.472762 10 C px 113 1.460773 4 C dxz 275 -1.466819 10 C s Vector 326 Occ=0.000000D+00 E= 3.719610D+00 MO Center= -1.1D-01, -8.1D-02, -3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.994817 7 C s 113 -3.360723 4 C dxz 184 2.543314 7 C s 202 2.337832 7 C dyz 289 2.242046 10 C dyz 200 -1.552614 7 C dxz 187 1.441750 7 C pz 126 -1.373449 5 F s 203 -1.371378 7 C dzz 199 1.245358 7 C dxy Vector 327 Occ=0.000000D+00 E= 3.790418D+00 MO Center= 1.4D-01, -1.7D-01, -3.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.846328 7 C s 275 -5.395634 10 C s 199 -2.891103 7 C dxy 198 -2.548698 7 C dxx 112 -2.325577 4 C dxy 290 2.295470 10 C dzz 200 -2.223383 7 C dxz 300 -2.135457 11 F s 115 1.947819 4 C dyz 273 -1.847661 10 C py Vector 328 Occ=0.000000D+00 E= 3.822389D+00 MO Center= -1.1D-02, -8.2D-02, -5.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.131336 9 F s 213 3.999679 8 F s 186 2.952917 7 C py 200 -2.523905 7 C dxz 101 -2.196708 4 C s 182 2.188841 7 C py 466 2.064795 17 H s 188 1.934253 7 C s 201 -1.935464 7 C dyy 68 -1.917639 3 F s Vector 329 Occ=0.000000D+00 E= 3.885945D+00 MO Center= -1.4D-01, 4.4D-02, -4.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.455552 17 H s 39 2.332851 2 C s 40 2.176209 2 C px 329 -1.821700 12 F s 36 1.745228 2 C px 185 -1.732627 7 C px 275 1.710411 10 C s 358 -1.675529 13 C s 242 1.665690 9 F s 274 1.657595 10 C pz Vector 330 Occ=0.000000D+00 E= 3.941040D+00 MO Center= -5.8D-01, 2.4D-01, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.166932 7 C s 362 -3.180275 13 C s 275 2.826565 10 C s 416 -2.631758 15 F s 43 -2.608631 2 C s 466 -2.378763 17 H s 155 -2.327230 6 F s 200 -2.298810 7 C dxz 359 2.295582 13 C px 445 2.288900 16 F s Vector 331 Occ=0.000000D+00 E= 4.002159D+00 MO Center= -1.1D+00, 1.1D+00, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.084157 3 F s 10 -3.820480 1 F s 275 -3.731141 10 C s 416 2.567061 15 F s 72 -2.408512 3 F s 14 2.326983 1 F s 362 2.337732 13 C s 387 -2.198352 14 F s 329 -2.025709 12 F s 184 -1.980176 7 C s Vector 332 Occ=0.000000D+00 E= 4.032722D+00 MO Center= 8.3D-01, -1.4D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.041321 15 F s 387 -5.022063 14 F s 300 3.384537 11 F s 101 2.922180 4 C s 271 -2.808426 10 C s 68 -1.887816 3 F s 360 -1.852424 13 C py 10 1.837940 1 F s 43 -1.808887 2 C s 389 -1.748321 14 F py Vector 333 Occ=0.000000D+00 E= 4.048192D+00 MO Center= -2.3D+00, 1.1D+00, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.651872 1 F s 42 -3.535136 2 C pz 68 -2.769141 3 F s 271 -2.473913 10 C s 358 1.529555 13 C s 72 -1.513847 3 F s 57 -1.271636 2 C dyz 14 1.184500 1 F s 474 1.185565 17 H pz 13 -1.161825 1 F pz Vector 334 Occ=0.000000D+00 E= 4.051984D+00 MO Center= 3.1D-02, -2.1D-01, 1.4D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 6.448316 16 F s 387 -5.295139 14 F s 416 -2.724315 15 F s 275 2.008120 10 C s 43 -1.960153 2 C s 356 -1.802212 13 C py 101 1.739660 4 C s 358 1.680091 13 C s 184 1.662847 7 C s 449 -1.648254 16 F s Vector 335 Occ=0.000000D+00 E= 4.098418D+00 MO Center= -5.5D-01, -3.5D-01, -5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.954213 10 C s 155 -4.749034 6 F s 362 -4.225947 13 C s 213 -3.995415 8 F s 126 3.842800 5 F s 188 -3.421168 7 C s 329 2.814990 12 F s 97 2.744743 4 C s 184 2.421826 7 C s 271 -2.286336 10 C s Vector 336 Occ=0.000000D+00 E= 4.116520D+00 MO Center= -4.6D-01, 4.3D-01, -5.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.322024 4 C s 188 -4.793000 7 C s 242 -4.647914 9 F s 43 -4.457441 2 C s 275 4.202720 10 C s 97 -3.729778 4 C s 126 3.718142 5 F s 68 -3.643865 3 F s 10 -3.097646 1 F s 39 2.838649 2 C s Vector 337 Occ=0.000000D+00 E= 4.127493D+00 MO Center= -1.5D+00, 4.9D-01, -7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.679903 2 C s 184 3.196205 7 C s 155 -1.855532 6 F s 199 -1.839928 7 C dxy 387 -1.666014 14 F s 35 -1.527148 2 C s 445 1.483717 16 F s 53 -1.463217 2 C dxx 10 1.447421 1 F s 112 -1.386083 4 C dxy Vector 338 Occ=0.000000D+00 E= 4.158737D+00 MO Center= 6.6D-01, -2.0D-01, 5.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.670007 7 C s 300 -4.559659 11 F s 358 -3.953985 13 C s 416 3.944835 15 F s 275 -3.611869 10 C s 271 3.276224 10 C s 155 -3.127389 6 F s 213 2.947093 8 F s 445 2.919509 16 F s 101 -2.813878 4 C s Vector 339 Occ=0.000000D+00 E= 4.202432D+00 MO Center= 2.8D-01, -2.2D-01, 6.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.357429 4 C s 300 -5.780618 11 F s 155 5.129055 6 F s 387 -4.185039 14 F s 275 -3.344013 10 C s 68 2.713723 3 F s 329 2.703450 12 F s 272 2.199340 10 C px 100 2.053683 4 C pz 445 -1.969073 16 F s Vector 340 Occ=0.000000D+00 E= 4.214793D+00 MO Center= 3.5D-01, -2.5D-01, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.925099 8 F s 242 -4.073142 9 F s 358 3.878476 13 C s 445 -3.377225 16 F s 43 2.729612 2 C s 155 -2.679778 6 F s 10 2.585217 1 F s 416 -2.465519 15 F s 97 2.394318 4 C s 362 -2.360072 13 C s Vector 341 Occ=0.000000D+00 E= 4.248027D+00 MO Center= 4.8D-01, 3.6D-01, 2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.237771 10 C s 329 -4.955986 12 F s 68 -4.063318 3 F s 300 -3.688691 11 F s 10 -3.561598 1 F s 39 3.380038 2 C s 275 -2.849365 10 C s 362 2.798680 13 C s 155 -2.360818 6 F s 213 -2.160202 8 F s Vector 342 Occ=0.000000D+00 E= 4.279378D+00 MO Center= 2.8D-01, -6.9D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.922300 4 C s 184 -4.728210 7 C s 445 -3.249909 16 F s 213 2.969484 8 F s 362 -2.646407 13 C s 43 -2.440205 2 C s 188 -2.309265 7 C s 387 -2.145261 14 F s 275 2.041327 10 C s 130 -1.780452 5 F s Vector 343 Occ=0.000000D+00 E= 4.288120D+00 MO Center= -6.5D-03, -2.3D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.043994 4 C s 184 -4.501735 7 C s 97 4.022545 4 C s 329 3.735449 12 F s 126 -3.008459 5 F s 271 -2.564437 10 C s 188 -2.445490 7 C s 43 -2.312376 2 C s 10 -2.153487 1 F s 242 1.991814 9 F s Vector 344 Occ=0.000000D+00 E= 4.306995D+00 MO Center= -7.1D-01, -3.5D-01, -5.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.779137 4 C s 126 6.810098 5 F s 97 -6.277273 4 C s 275 -5.580813 10 C s 43 -4.498094 2 C s 155 4.458222 6 F s 329 -4.170404 12 F s 271 3.948149 10 C s 213 3.308174 8 F s 184 -3.048207 7 C s Vector 345 Occ=0.000000D+00 E= 4.324827D+00 MO Center= 6.4D-01, -2.0D-01, -2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.854130 7 C s 184 -7.556540 7 C s 242 6.599366 9 F s 43 -3.144119 2 C s 101 -3.071008 4 C s 213 2.828908 8 F s 300 2.371381 11 F s 329 2.278684 12 F s 155 2.203578 6 F s 362 -2.100942 13 C s Vector 346 Occ=0.000000D+00 E= 4.328766D+00 MO Center= -5.1D-01, 5.0D-01, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.858411 10 C s 188 -9.737122 7 C s 101 4.959081 4 C s 362 -4.115146 13 C s 445 3.164840 16 F s 10 2.849290 1 F s 449 -2.075609 16 F s 276 -1.985155 10 C px 191 -1.597387 7 C pz 14 -1.564167 1 F s Vector 347 Occ=0.000000D+00 E= 4.359955D+00 MO Center= -1.5D-01, -7.6D-02, -5.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.159992 4 C s 275 -10.702494 10 C s 43 -7.910132 2 C s 362 7.591618 13 C s 188 -6.505433 7 C s 300 -3.768321 11 F s 155 3.453270 6 F s 103 2.792868 4 C py 126 2.568536 5 F s 159 -2.573911 6 F s Vector 348 Occ=0.000000D+00 E= 4.374555D+00 MO Center= 8.2D-01, -7.4D-01, -5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.031253 7 C s 275 -17.164122 10 C s 101 -8.548476 4 C s 213 4.867524 8 F s 362 3.636149 13 C s 191 3.416699 7 C pz 217 -3.289290 8 F s 242 2.903300 9 F s 276 2.527470 10 C px 271 -2.458134 10 C s Vector 349 Occ=0.000000D+00 E= 4.380193D+00 MO Center= 3.3D-01, -1.5D-01, -2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.894346 7 C s 362 -4.382390 13 C s 242 3.525034 9 F s 213 -3.168009 8 F s 97 -2.959933 4 C s 184 2.689105 7 C s 101 -2.461830 4 C s 445 -2.275529 16 F s 246 -2.200747 9 F s 449 2.106362 16 F s Vector 350 Occ=0.000000D+00 E= 4.407423D+00 MO Center= 1.8D-01, -2.9D-02, -1.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.690111 10 C s 362 -6.092853 13 C s 188 3.321526 7 C s 242 -3.258017 9 F s 358 -3.178658 13 C s 271 2.863183 10 C s 184 2.549087 7 C s 126 -2.411039 5 F s 217 -2.350531 8 F s 333 -2.299166 12 F s Vector 351 Occ=0.000000D+00 E= 4.424096D+00 MO Center= -1.1D+00, 1.3D-01, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.858748 4 C s 43 -7.451379 2 C s 188 4.086064 7 C s 126 3.533116 5 F s 130 -3.383597 5 F s 97 3.198481 4 C s 39 -2.799275 2 C s 103 2.142799 4 C py 275 -2.062670 10 C s 155 -2.023789 6 F s Vector 352 Occ=0.000000D+00 E= 4.428778D+00 MO Center= 2.6D-01, 2.4D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.135298 10 C s 329 5.182349 12 F s 362 -4.773584 13 C s 126 4.402829 5 F s 333 -3.845649 12 F s 184 -3.716652 7 C s 101 3.329666 4 C s 97 -2.914953 4 C s 213 2.724364 8 F s 130 -2.570492 5 F s Vector 353 Occ=0.000000D+00 E= 4.480777D+00 MO Center= -2.3D-01, 7.2D-03, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.985003 2 C s 97 2.026887 4 C s 358 -1.878858 13 C s 101 -1.839884 4 C s 184 -1.738372 7 C s 362 -1.690377 13 C s 181 -1.670794 7 C px 213 1.634293 8 F s 94 -1.554503 4 C px 39 1.441375 2 C s Vector 354 Occ=0.000000D+00 E= 4.862745D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.565400 4 C s 43 -5.669717 2 C s 188 -2.195880 7 C s 184 1.562183 7 C s 275 -1.552365 10 C s 36 -1.426322 2 C px 103 1.406306 4 C py 467 1.327590 17 H s 97 -1.209684 4 C s 469 -1.201938 17 H px Vector 355 Occ=0.000000D+00 E= 6.286803D+00 MO Center= 1.3D+00, -6.7D-01, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.106745 7 C s 101 -3.161112 4 C s 278 1.937846 10 C pz 362 -1.829001 13 C s 43 1.603248 2 C s 271 1.041103 10 C s 190 0.991462 7 C py 275 -0.826583 10 C s 384 0.771802 14 F px 103 -0.759020 4 C py Vector 356 Occ=0.000000D+00 E= 6.317091D+00 MO Center= 6.9D-01, 1.0D-01, 1.6D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.004967 4 C s 97 1.595405 4 C s 414 1.084280 15 F py 275 -1.038203 10 C s 410 -0.868081 15 F py 188 -0.817547 7 C s 189 0.793894 7 C px 418 -0.765526 15 F py 43 -0.658884 2 C s 443 -0.606404 16 F py Vector 357 Occ=0.000000D+00 E= 6.322765D+00 MO Center= 3.8D-01, 6.7D-01, -8.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.587019 2 C s 188 -2.242177 7 C s 39 1.652590 2 C s 362 1.624904 13 C s 101 -1.484931 4 C s 271 0.945632 10 C s 278 -0.904507 10 C pz 191 -0.762042 7 C pz 14 -0.651881 1 F s 273 -0.649497 10 C py Vector 358 Occ=0.000000D+00 E= 6.326165D+00 MO Center= -6.4D-01, 2.5D-02, -1.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.579441 2 C s 188 -2.591395 7 C s 39 2.159922 2 C s 103 -1.119549 4 C py 102 0.991010 4 C px 362 0.824824 13 C s 189 0.801767 7 C px 97 -0.736041 4 C s 45 -0.673543 2 C py 153 0.673813 6 F py Vector 359 Occ=0.000000D+00 E= 6.340431D+00 MO Center= -2.0D-01, -3.2D-01, 9.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.878514 13 C s 275 -1.573862 10 C s 101 -1.455973 4 C s 43 1.338098 2 C s 39 -1.243480 2 C s 97 1.202042 4 C s 184 0.871153 7 C s 360 0.827457 13 C py 188 -0.765803 7 C s 384 -0.705177 14 F px Vector 360 Occ=0.000000D+00 E= 6.343616D+00 MO Center= 1.9D-01, 1.7D-01, 2.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.904365 7 C s 101 -2.403564 4 C s 275 -2.282514 10 C s 39 -2.195661 2 C s 43 -1.464043 2 C s 102 -1.371965 4 C px 97 0.937076 4 C s 358 0.735889 13 C s 276 0.674529 10 C px 449 -0.656614 16 F s Vector 361 Occ=0.000000D+00 E= 6.351414D+00 MO Center= -6.9D-02, 2.3D-01, 8.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.880998 10 C s 362 -3.161569 13 C s 188 -2.962177 7 C s 101 2.651934 4 C s 358 -2.289174 13 C s 184 1.486149 7 C s 391 1.130332 14 F s 43 -1.111764 2 C s 365 0.869377 13 C pz 449 0.774388 16 F s Vector 362 Occ=0.000000D+00 E= 6.363230D+00 MO Center= -9.3D-01, -1.6D-01, -9.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.604336 10 C s 101 -3.775815 4 C s 189 -2.815312 7 C px 39 -1.717471 2 C s 97 1.702979 4 C s 278 -1.598952 10 C pz 191 -1.533528 7 C pz 102 -1.503459 4 C px 43 -1.253433 2 C s 277 -0.917853 10 C py Vector 363 Occ=0.000000D+00 E= 6.383158D+00 MO Center= -2.0D-01, 4.0D-02, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.062645 4 C s 188 -3.740137 7 C s 358 1.821797 13 C s 275 1.729932 10 C s 102 1.269361 4 C px 43 -1.238417 2 C s 362 -1.158946 13 C s 189 1.009933 7 C px 449 -0.994109 16 F s 184 0.961419 7 C s Vector 364 Occ=0.000000D+00 E= 6.391186D+00 MO Center= 4.1D-01, -2.3D-01, 6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.341915 10 C s 101 -2.404057 4 C s 362 -2.215082 13 C s 358 -2.077127 13 C s 359 -0.954844 13 C px 420 0.885214 15 F s 391 0.872167 14 F s 384 -0.819421 14 F px 130 0.764256 5 F s 189 -0.737042 7 C px Vector 365 Occ=0.000000D+00 E= 6.400207D+00 MO Center= 2.3D-01, 4.8D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.038957 10 C s 188 -4.389641 7 C s 358 2.593512 13 C s 101 2.079005 4 C s 271 -2.073132 10 C s 39 1.871517 2 C s 43 -1.532651 2 C s 278 -1.228491 10 C pz 191 -1.086413 7 C pz 189 -0.894627 7 C px Vector 366 Occ=0.000000D+00 E= 6.403287D+00 MO Center= -3.7D-02, 3.3D-01, 3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.593254 4 C s 188 -1.459092 7 C s 358 -1.443555 13 C s 189 1.302238 7 C px 275 -1.296278 10 C s 362 -1.096260 13 C s 102 0.884977 4 C px 271 -0.801461 10 C s 333 0.783713 12 F s 278 0.724911 10 C pz Vector 367 Occ=0.000000D+00 E= 6.412640D+00 MO Center= 4.0D-01, -9.6D-02, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.893154 13 C s 271 -1.653989 10 C s 184 1.357616 7 C s 275 1.161520 10 C s 391 -0.954272 14 F s 188 -0.833329 7 C s 360 -0.783947 13 C py 101 0.728487 4 C s 272 0.688466 10 C px 189 0.684471 7 C px Vector 368 Occ=0.000000D+00 E= 6.420675D+00 MO Center= -1.6D-01, 1.2D-01, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.077200 4 C s 188 -3.414274 7 C s 275 2.730917 10 C s 43 -1.463675 2 C s 102 1.379195 4 C px 362 -1.295075 13 C s 271 -1.111542 10 C s 273 -1.054128 10 C py 358 1.031184 13 C s 449 -0.864933 16 F s Vector 369 Occ=0.000000D+00 E= 6.424656D+00 MO Center= -4.7D-01, -1.6D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.430371 4 C s 97 -1.474721 4 C s 43 -1.345452 2 C s 102 1.057037 4 C px 99 -1.002339 4 C py 275 -0.901089 10 C s 98 -0.868026 4 C px 39 0.797481 2 C s 278 0.800312 10 C pz 130 -0.783909 5 F s Vector 370 Occ=0.000000D+00 E= 6.433687D+00 MO Center= 5.1D-02, -2.3D-01, -3.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.275993 7 C s 184 -2.072937 7 C s 362 -1.688814 13 C s 130 -1.317882 5 F s 100 1.286242 4 C pz 97 1.046513 4 C s 191 1.012115 7 C pz 278 0.871526 10 C pz 43 -0.846079 2 C s 333 -0.792273 12 F s Vector 371 Occ=0.000000D+00 E= 6.438513D+00 MO Center= 7.8D-01, -2.5D-01, 8.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.693603 2 C s 101 -2.647645 4 C s 358 -2.361183 13 C s 97 1.921555 4 C s 333 1.378756 12 F s 362 -1.337530 13 C s 271 -1.239112 10 C s 275 -1.107829 10 C s 278 1.103912 10 C pz 273 -1.067209 10 C py Vector 372 Occ=0.000000D+00 E= 6.455948D+00 MO Center= 1.3D-01, -4.3D-01, -5.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.155049 10 C s 188 -3.068567 7 C s 271 -2.482608 10 C s 362 -2.347661 13 C s 272 1.422838 10 C px 39 -1.208822 2 C s 186 1.165692 7 C py 187 1.167675 7 C pz 276 -1.081464 10 C px 358 1.061749 13 C s Vector 373 Occ=0.000000D+00 E= 6.469606D+00 MO Center= 8.8D-01, 3.8D-02, 5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.868116 13 C s 101 -2.138202 4 C s 275 1.785539 10 C s 272 1.465029 10 C px 39 -1.293912 2 C s 391 -0.984993 14 F s 246 -0.962671 9 F s 274 -0.959068 10 C pz 304 -0.963461 11 F s 300 -0.880764 11 F s Vector 374 Occ=0.000000D+00 E= 6.506597D+00 MO Center= -6.6D-01, 3.9D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.212584 7 C s 101 -5.934118 4 C s 275 -3.645968 10 C s 184 -3.377422 7 C s 39 -2.195517 2 C s 271 2.083538 10 C s 97 1.425000 4 C s 43 1.353273 2 C s 362 1.294148 13 C s 189 -1.239595 7 C px Vector 375 Occ=0.000000D+00 E= 6.516833D+00 MO Center= 3.2D-01, 4.6D-01, -6.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.377553 4 C s 275 -2.331136 10 C s 97 2.264841 4 C s 43 -2.210463 2 C s 130 -1.740399 5 F s 271 1.639722 10 C s 217 -1.310026 8 F s 159 -1.187480 6 F s 186 -1.160726 7 C py 99 -1.129021 4 C py Vector 376 Occ=0.000000D+00 E= 6.531193D+00 MO Center= 1.4D-01, -4.8D-01, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.338485 4 C s 362 -1.899844 13 C s 275 1.868207 10 C s 185 1.661199 7 C px 188 1.414496 7 C s 304 -1.364319 11 F s 130 -1.338000 5 F s 271 1.147486 10 C s 246 -1.127866 9 F s 101 1.102501 4 C s Vector 377 Occ=0.000000D+00 E= 6.553612D+00 MO Center= 1.5D-01, -2.3D-01, -7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -5.189895 13 C s 275 4.721372 10 C s 188 3.937644 7 C s 97 3.011649 4 C s 101 2.159934 4 C s 217 -1.960485 8 F s 43 -1.911083 2 C s 159 -1.836213 6 F s 278 1.779829 10 C pz 187 -1.644239 7 C pz Vector 378 Occ=0.000000D+00 E= 6.570802D+00 MO Center= -5.1D-01, -1.6D-01, 7.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.366273 10 C s 184 3.240215 7 C s 362 -2.533545 13 C s 39 -2.394983 2 C s 101 -2.385953 4 C s 271 2.344046 10 C s 358 -2.015122 13 C s 188 1.664053 7 C s 126 1.483734 5 F s 97 -1.362511 4 C s Vector 379 Occ=0.000000D+00 E= 6.576494D+00 MO Center= -4.9D-02, -4.2D-01, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.647864 10 C s 184 3.365045 7 C s 97 -3.255285 4 C s 362 -2.644366 13 C s 43 -2.383881 2 C s 271 2.334082 10 C s 304 -1.779897 11 F s 189 -1.719508 7 C px 213 -1.592247 8 F s 272 1.474429 10 C px Vector 380 Occ=0.000000D+00 E= 6.590014D+00 MO Center= 1.1D+00, -1.9D-01, -4.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.723007 7 C s 275 -8.703651 10 C s 184 4.138554 7 C s 271 -4.106077 10 C s 101 -3.511172 4 C s 362 3.047087 13 C s 333 1.419550 12 F s 246 -1.163546 9 F s 217 -1.156174 8 F s 97 -1.142639 4 C s Vector 381 Occ=0.000000D+00 E= 6.616154D+00 MO Center= -1.3D+00, 8.2D-01, -1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.560503 4 C s 43 -5.609262 2 C s 39 -4.583899 2 C s 97 4.037184 4 C s 103 1.494698 4 C py 271 -1.444736 10 C s 358 1.382695 13 C s 184 1.231236 7 C s 246 -1.135723 9 F s 14 1.117983 1 F s Vector 382 Occ=0.000000D+00 E= 6.741184D+00 MO Center= -1.3D+00, 1.2D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.489992 7 C s 275 -2.287749 10 C s 97 1.538063 4 C s 271 -1.517866 10 C s 184 1.279953 7 C s 101 1.266568 4 C s 43 -1.071059 2 C s 9 1.012364 1 F pz 39 -0.818424 2 C s 5 -0.751745 1 F pz Vector 383 Occ=0.000000D+00 E= 6.779538D+00 MO Center= 7.9D-01, -4.8D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.252797 4 C s 385 -0.989138 14 F py 101 0.819613 4 C s 381 0.732257 14 F py 360 0.695933 13 C py 327 0.668488 12 F py 273 -0.628813 10 C py 391 0.616192 14 F s 356 -0.583351 13 C py 358 -0.584751 13 C s Vector 384 Occ=0.000000D+00 E= 6.806458D+00 MO Center= 2.5D-01, -3.8D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.903522 7 C s 100 0.764368 4 C pz 362 -0.744086 13 C s 185 -0.697224 7 C px 275 0.684022 10 C s 211 -0.639034 8 F py 297 -0.622181 11 F px 273 -0.591471 10 C py 290 0.577645 10 C dzz 104 0.563567 4 C pz Vector 385 Occ=0.000000D+00 E= 6.842507D+00 MO Center= 9.2D-02, -1.6D-01, 1.5D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.083988 7 C s 184 1.708638 7 C s 101 -1.674170 4 C s 271 1.172271 10 C s 442 -1.011618 16 F px 97 -0.844469 4 C s 358 -0.762909 13 C s 275 -0.751850 10 C s 355 -0.741943 13 C px 438 0.731516 16 F px Vector 386 Occ=0.000000D+00 E= 6.890555D+00 MO Center= -8.9D-02, -1.5D-01, -4.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.241110 7 C s 101 -2.807370 4 C s 275 -2.013106 10 C s 184 1.211395 7 C s 43 1.126582 2 C s 115 -0.868204 4 C dyz 274 0.791965 10 C pz 186 0.772487 7 C py 190 0.762971 7 C py 200 0.732328 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.942645D+00 MO Center= 8.9D-01, -3.4D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.327251 10 C s 188 1.269957 7 C s 362 1.047597 13 C s 358 -0.996393 13 C s 101 -0.880250 4 C s 327 0.822223 12 F py 288 0.802813 10 C dyy 211 0.793875 8 F py 97 0.772002 4 C s 39 0.739421 2 C s Vector 388 Occ=0.000000D+00 E= 8.672355D+00 MO Center= 7.9D-01, -2.3D-01, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.303748 13 C s 271 -9.163555 10 C s 354 3.453414 13 C s 372 -3.236630 13 C dxx 375 -3.221758 13 C dyy 377 -3.163661 13 C dzz 366 -2.634541 13 C dxx 369 -2.639151 13 C dyy 371 -2.594737 13 C dzz 288 2.100566 10 C dyy Vector 389 Occ=0.000000D+00 E= 8.680064D+00 MO Center= 5.6D-02, -3.1D-01, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.740783 7 C s 97 -8.286097 4 C s 271 -5.446000 10 C s 180 2.974002 7 C s 203 -2.872899 7 C dzz 198 -2.858399 7 C dxx 201 -2.838556 7 C dyy 358 -2.410052 13 C s 195 -2.318714 7 C dyy 197 -2.301222 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.699357D+00 MO Center= -1.3D+00, 7.7D-01, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.027978 2 C s 97 -5.984700 4 C s 271 4.468890 10 C s 184 -3.854148 7 C s 35 3.722227 2 C s 53 -3.167756 2 C dxx 58 -3.006413 2 C dzz 56 -2.990496 2 C dyy 47 -2.650543 2 C dxx 101 -2.652598 4 C s Vector 391 Occ=0.000000D+00 E= 8.720908D+00 MO Center= -5.2D-01, 1.2D-01, -2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.663786 4 C s 271 -5.399909 10 C s 358 -4.196799 13 C s 39 3.991144 2 C s 93 2.974249 4 C s 35 2.832626 2 C s 114 -2.303694 4 C dyy 116 -2.289158 4 C dzz 111 -2.179625 4 C dxx 267 -2.183984 10 C s Vector 392 Occ=0.000000D+00 E= 8.766113D+00 MO Center= 3.1D-01, -1.7D-01, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.549213 7 C s 271 6.424228 10 C s 97 3.970330 4 C s 180 3.285723 7 C s 267 3.146678 10 C s 93 2.517224 4 C s 358 1.978978 13 C s 192 -1.921215 7 C dxx 197 -1.905248 7 C dzz 198 -1.893935 7 C dxx Vector 393 Occ=0.000000D+00 E= 8.982631D+00 MO Center= 2.8D-01, -3.3D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.714510 4 C s 271 1.498248 10 C s 188 -1.257860 7 C s 184 -1.249852 7 C s 101 1.096736 4 C s 275 1.081103 10 C s 397 -0.954344 14 F dxz 39 -0.938046 2 C s 457 0.874131 16 F dyz 428 -0.555648 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993545D+00 MO Center= 6.5D-01, -5.9D-01, 1.5D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.133466 10 C s 188 0.983982 7 C s 97 0.810374 4 C s 428 -0.782453 15 F dyz 39 -0.583815 2 C s 395 0.573206 14 F dxx 400 -0.548439 14 F dzz 184 -0.495026 7 C s 454 -0.469929 16 F dxy 399 -0.395264 14 F dyz Vector 395 Occ=0.000000D+00 E= 9.005330D+00 MO Center= 6.4D-01, 9.3D-02, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.279791 2 C s 188 -1.152728 7 C s 358 -0.929012 13 C s 184 -0.907854 7 C s 425 0.817960 15 F dxy 454 0.621171 16 F dxy 457 0.600347 16 F dyz 426 -0.568096 15 F dxz 14 -0.558853 1 F s 101 0.551612 4 C s Vector 396 Occ=0.000000D+00 E= 9.009170D+00 MO Center= -8.6D-01, -2.0D-01, -8.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.896206 4 C s 188 -0.823489 7 C s 39 -0.721722 2 C s 136 -0.631160 5 F dxz 138 0.606424 5 F dyz 101 0.599860 4 C s 184 -0.563063 7 C s 167 0.527001 6 F dyz 187 -0.482158 7 C pz 251 -0.427827 9 F dxy Vector 397 Occ=0.000000D+00 E= 9.012151D+00 MO Center= -4.6D-01, 3.1D-01, -5.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.346611 13 C s 271 -0.831109 10 C s 78 -0.737585 3 F dxz 457 -0.518815 16 F dyz 77 -0.499107 3 F dxy 20 -0.476767 1 F dxz 273 0.448972 10 C py 136 0.424182 5 F dxz 100 -0.401953 4 C pz 397 0.397560 14 F dxz Vector 398 Occ=0.000000D+00 E= 9.022490D+00 MO Center= 1.2D+00, 3.8D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.174705 4 C s 312 -1.057973 11 F dyz 188 1.006420 7 C s 339 1.001694 12 F dxz 358 0.849023 13 C s 39 0.658941 2 C s 213 0.581139 8 F s 362 -0.582072 13 C s 428 -0.547010 15 F dyz 318 0.515043 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023424D+00 MO Center= 1.5D-01, -5.3D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.086799 10 C s 358 1.011389 13 C s 101 0.990537 4 C s 39 0.838139 2 C s 43 -0.801835 2 C s 251 -0.750649 9 F dxy 362 -0.680451 13 C s 271 0.616979 10 C s 223 0.534603 8 F dxz 97 0.500628 4 C s Vector 400 Occ=0.000000D+00 E= 9.025982D+00 MO Center= 5.1D-01, -4.2D-01, -2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.895056 13 C s 223 -0.682492 8 F dxz 164 -0.565376 6 F dxy 271 -0.493835 10 C s 97 -0.461990 4 C s 184 -0.458608 7 C s 35 -0.445253 2 C s 252 0.422976 9 F dxz 165 0.419525 6 F dxz 312 0.405650 11 F dyz Vector 401 Occ=0.000000D+00 E= 9.066858D+00 MO Center= -2.1D-01, 6.8D-01, -4.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.798937 10 C s 80 0.597385 3 F dyz 39 -0.536225 2 C s 77 0.488206 3 F dxy 19 -0.474617 1 F dxy 285 -0.475408 10 C dxx 72 0.455220 3 F s 242 0.440483 9 F s 360 0.432119 13 C py 337 -0.403416 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.084376D+00 MO Center= -3.4D-01, -3.2D-01, -5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.354276 10 C s 358 1.160474 13 C s 362 -0.647857 13 C s 135 0.618836 5 F dxy 251 -0.559382 9 F dxy 164 -0.520693 6 F dxy 187 -0.506971 7 C pz 267 0.416818 10 C s 136 0.409959 5 F dxz 396 0.407205 14 F dxy Vector 403 Occ=0.000000D+00 E= 9.087081D+00 MO Center= -4.8D-02, 5.7D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.297528 10 C s 101 0.911933 4 C s 275 0.904786 10 C s 39 0.675502 2 C s 77 0.665383 3 F dxy 80 0.585549 3 F dyz 43 -0.580193 2 C s 19 -0.569018 1 F dxy 180 -0.562141 7 C s 186 -0.540233 7 C py Vector 404 Occ=0.000000D+00 E= 9.093509D+00 MO Center= 3.3D-01, -5.6D-01, 1.7D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.934542 14 F dxy 397 0.656865 14 F dxz 425 -0.660147 15 F dxy 358 -0.565244 13 C s 456 0.499734 16 F dyy 402 -0.475099 14 F dxy 164 0.413198 6 F dxy 453 -0.412101 16 F dxx 271 0.396019 10 C s 428 -0.394870 15 F dyz Vector 405 Occ=0.000000D+00 E= 9.102021D+00 MO Center= 2.9D-01, 6.2D-02, 8.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.505444 7 C s 275 1.044554 10 C s 362 -0.847707 13 C s 271 0.831483 10 C s 180 0.783698 7 C s 101 -0.708614 4 C s 39 -0.695782 2 C s 397 0.698707 14 F dxz 455 0.612415 16 F dxz 43 -0.577126 2 C s Vector 406 Occ=0.000000D+00 E= 9.113444D+00 MO Center= -5.8D-01, 5.0D-01, 7.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.214081 13 C s 97 -1.078126 4 C s 19 0.857533 1 F dxy 275 -0.782989 10 C s 184 0.582563 7 C s 333 -0.572244 12 F s 180 -0.513093 7 C s 93 0.465062 4 C s 25 -0.447534 1 F dxy 185 -0.444351 7 C px Vector 407 Occ=0.000000D+00 E= 9.120828D+00 MO Center= -5.7D-01, 5.0D-01, -9.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.479878 4 C s 358 -1.426222 13 C s 271 1.279754 10 C s 97 1.218241 4 C s 362 -1.044139 13 C s 19 -1.004253 1 F dxy 43 -0.635713 2 C s 164 -0.564126 6 F dxy 77 -0.549050 3 F dxy 25 0.523074 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126514D+00 MO Center= 1.3D-01, -2.7D-01, 3.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.439854 4 C s 358 -1.288334 13 C s 43 -0.905032 2 C s 135 0.568453 5 F dxy 93 0.564238 4 C s 354 0.558531 13 C s 217 -0.555231 8 F s 271 0.501517 10 C s 188 0.495476 7 C s 164 0.467826 6 F dxy Vector 409 Occ=0.000000D+00 E= 9.135310D+00 MO Center= -5.9D-01, 9.1D-02, -7.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.196729 10 C s 358 0.661650 13 C s 97 -0.616916 4 C s 100 -0.611230 4 C pz 362 -0.594830 13 C s 101 0.550122 4 C s 271 -0.549209 10 C s 223 -0.540143 8 F dxz 338 -0.535912 12 F dxy 43 -0.500486 2 C s Vector 410 Occ=0.000000D+00 E= 9.144164D+00 MO Center= 8.6D-01, 1.6D-01, -6.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.447904 10 C s 43 1.092709 2 C s 39 0.982529 2 C s 101 -0.865423 4 C s 251 0.742100 9 F dxy 309 -0.738199 11 F dxy 97 -0.626735 4 C s 252 0.621964 9 F dxz 225 0.615015 8 F dyz 186 -0.585814 7 C py Vector 411 Occ=0.000000D+00 E= 9.147299D+00 MO Center= 9.7D-02, -7.5D-02, -2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.459448 4 C s 93 -0.762131 4 C s 188 0.713004 7 C s 184 -0.681322 7 C s 275 -0.656294 10 C s 304 0.595382 11 F s 254 -0.504514 9 F dyz 114 -0.460611 4 C dyy 77 -0.441403 3 F dxy 358 0.443315 13 C s Vector 412 Occ=0.000000D+00 E= 9.150371D+00 MO Center= 5.0D-02, 8.3D-03, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.060227 13 C s 354 -0.808206 13 C s 184 -0.798130 7 C s 164 -0.679816 6 F dxy 35 -0.662344 2 C s 39 0.641782 2 C s 188 0.557052 7 C s 77 0.485149 3 F dxy 360 0.459466 13 C py 271 -0.456909 10 C s Vector 413 Occ=0.000000D+00 E= 9.160649D+00 MO Center= -5.0D-01, 6.2D-01, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.560176 4 C s 39 -1.141032 2 C s 97 0.789102 4 C s 188 -0.790693 7 C s 358 0.721862 13 C s 19 -0.600497 1 F dxy 338 -0.563560 12 F dxy 42 -0.502288 2 C pz 81 -0.481180 3 F dzz 43 -0.458017 2 C s Vector 414 Occ=0.000000D+00 E= 9.173392D+00 MO Center= 3.3D-01, -1.9D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.515656 10 C s 267 -1.174548 10 C s 275 1.028111 10 C s 101 -0.684414 4 C s 304 -0.579503 11 F s 39 0.524748 2 C s 333 -0.511584 12 F s 428 -0.491794 15 F dyz 285 -0.483439 10 C dxx 288 -0.485547 10 C dyy Vector 415 Occ=0.000000D+00 E= 9.181465D+00 MO Center= 1.4D-01, -1.5D-01, 3.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.962961 7 C s 271 -1.494598 10 C s 180 -1.325975 7 C s 97 -1.249144 4 C s 275 0.916283 10 C s 201 -0.849512 7 C dyy 203 -0.790198 7 C dzz 101 0.718050 4 C s 43 -0.692870 2 C s 198 -0.690010 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.192473D+00 MO Center= -3.2D-02, 4.6D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.263317 7 C s 271 -1.776712 10 C s 272 0.979020 10 C px 180 -0.882025 7 C s 100 0.870466 4 C pz 39 -0.705290 2 C s 338 -0.694021 12 F dxy 273 -0.671240 10 C py 97 -0.612685 4 C s 267 0.555386 10 C s Vector 417 Occ=0.000000D+00 E= 9.217944D+00 MO Center= 2.5D-02, -2.5D-01, -5.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.937348 2 C s 271 -1.644635 10 C s 358 -1.333033 13 C s 97 1.079700 4 C s 186 -0.876483 7 C py 35 -0.775998 2 C s 187 0.721997 7 C pz 184 -0.715220 7 C s 242 0.707514 9 F s 213 -0.642306 8 F s Vector 418 Occ=0.000000D+00 E= 9.226726D+00 MO Center= 4.8D-01, -5.5D-01, -8.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.947128 10 C s 188 2.100103 7 C s 358 -1.704883 13 C s 97 1.464094 4 C s 223 1.008914 8 F dxz 267 -0.997491 10 C s 275 -0.892718 10 C s 300 -0.783358 11 F s 100 -0.772569 4 C pz 155 -0.759776 6 F s Vector 419 Occ=0.000000D+00 E= 9.228823D+00 MO Center= -1.9D-01, -2.0D-02, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.205149 4 C s 271 -1.684242 10 C s 101 -1.218823 4 C s 93 -1.165685 4 C s 184 -1.039108 7 C s 185 0.780574 7 C px 188 0.736486 7 C s 267 0.729983 10 C s 242 -0.699869 9 F s 213 0.667866 8 F s Vector 420 Occ=0.000000D+00 E= 9.241960D+00 MO Center= 7.1D-01, -3.3D-01, 1.7D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.319756 10 C s 97 -1.120088 4 C s 359 0.788814 13 C px 457 -0.771133 16 F dyz 101 -0.765142 4 C s 184 0.760611 7 C s 43 0.714255 2 C s 275 0.666198 10 C s 396 0.648421 14 F dxy 399 0.582942 14 F dyz Vector 421 Occ=0.000000D+00 E= 9.261031D+00 MO Center= 6.1D-01, -8.6D-02, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.422384 10 C s 184 -1.164709 7 C s 428 -0.846366 15 F dyz 455 -0.818528 16 F dxz 399 0.782367 14 F dyz 275 -0.761842 10 C s 329 -0.744068 12 F s 457 -0.571764 16 F dyz 358 -0.568552 13 C s 339 -0.515706 12 F dxz Vector 422 Occ=0.000000D+00 E= 9.296093D+00 MO Center= -1.0D+00, 1.1D+00, -1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.954469 4 C s 39 1.733413 2 C s 271 -1.047637 10 C s 184 -0.969125 7 C s 93 -0.896973 4 C s 275 0.793179 10 C s 78 0.744429 3 F dxz 80 -0.703595 3 F dyz 20 -0.696334 1 F dxz 40 0.694620 2 C px Vector 423 Occ=0.000000D+00 E= 9.309763D+00 MO Center= -1.1D+00, 2.8D-01, -6.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.184158 10 C s 184 1.994941 7 C s 358 1.561014 13 C s 97 -1.330739 4 C s 20 0.746366 1 F dxz 180 -0.645147 7 C s 93 0.561568 4 C s 19 0.554939 1 F dxy 225 -0.544025 8 F dyz 267 0.542053 10 C s Vector 424 Occ=0.000000D+00 E= 9.321979D+00 MO Center= 3.1D-01, -1.7D-01, -4.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.190388 7 C s 274 0.688268 10 C pz 341 -0.648589 12 F dyz 310 -0.576178 11 F dxz 165 0.552160 6 F dxz 43 -0.540362 2 C s 312 0.538937 11 F dyz 251 -0.533603 9 F dxy 39 -0.507708 2 C s 222 0.509109 8 F dxy Vector 425 Occ=0.000000D+00 E= 9.341067D+00 MO Center= 3.2D-01, 2.6D-01, -4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.944164 4 C s 184 -0.945376 7 C s 341 -0.855267 12 F dyz 362 0.696111 13 C s 275 -0.566689 10 C s 347 0.554175 12 F dyz 358 -0.520961 13 C s 289 0.480809 10 C dyz 101 -0.475766 4 C s 225 0.466529 8 F dyz Vector 426 Occ=0.000000D+00 E= 9.375627D+00 MO Center= 3.6D-01, -4.1D-01, 6.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.807548 7 C s 271 1.675782 10 C s 39 -1.278837 2 C s 358 -0.933310 13 C s 267 -0.911735 10 C s 180 -0.787915 7 C s 310 0.775697 11 F dxz 399 -0.640014 14 F dyz 35 0.573609 2 C s 455 -0.517580 16 F dxz Vector 427 Occ=0.000000D+00 E= 9.413917D+00 MO Center= 7.7D-01, -2.7D-01, 8.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.372046 7 C s 271 -1.644114 10 C s 39 -1.507700 2 C s 97 1.487243 4 C s 180 -1.156943 7 C s 267 0.948591 10 C s 310 0.853589 11 F dxz 358 -0.650904 13 C s 399 0.625448 14 F dyz 198 -0.576957 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.435999D+00 MO Center= 1.7D-01, 3.2D-01, -4.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.191529 4 C s 184 0.978534 7 C s 188 -0.891147 7 C s 289 -0.871669 10 C dyz 341 0.759629 12 F dyz 275 -0.732338 10 C s 185 -0.707064 7 C px 55 -0.661964 2 C dxz 271 -0.643391 10 C s 358 -0.620233 13 C s Vector 429 Occ=0.000000D+00 E= 9.461166D+00 MO Center= 6.5D-01, -4.2D-01, -5.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.075305 4 C s 271 -1.637124 10 C s 222 -1.069206 8 F dxy 358 0.934430 13 C s 93 -0.920625 4 C s 341 -0.877356 12 F dyz 228 0.732494 8 F dxy 267 0.660116 10 C s 184 -0.643784 7 C s 347 0.607912 12 F dyz Vector 430 Occ=0.000000D+00 E= 9.508736D+00 MO Center= -5.2D-01, -1.5D-01, -9.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.722174 7 C s 275 -1.331716 10 C s 115 1.077917 4 C dyz 113 -0.847722 4 C dxz 271 0.790153 10 C s 199 0.667822 7 C dxy 57 0.659344 2 C dyz 39 -0.616562 2 C s 200 -0.604090 7 C dxz 55 -0.588941 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.552405D+00 MO Center= -7.6D-01, 1.5D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.280264 4 C s 39 -2.119814 2 C s 184 -2.105830 7 C s 188 1.916344 7 C s 101 -1.081113 4 C s 271 0.924147 10 C s 116 -0.891507 4 C dzz 358 -0.892246 13 C s 58 0.817483 2 C dzz 165 -0.752417 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579409D+00 MO Center= 4.1D-01, 4.9D-01, -7.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.782101 10 C s 271 -1.457676 10 C s 101 -1.221141 4 C s 184 1.167193 7 C s 97 0.917646 4 C s 358 0.918615 13 C s 188 -0.886980 7 C s 338 0.828743 12 F dxy 286 -0.812216 10 C dxy 39 -0.761390 2 C s Vector 433 Occ=0.000000D+00 E= 9.601920D+00 MO Center= -1.7D-02, 1.8D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.477443 4 C s 39 -0.985344 2 C s 338 -0.775113 12 F dxy 225 -0.770964 8 F dyz 286 0.747150 10 C dxy 202 0.680805 7 C dyz 271 -0.660597 10 C s 112 -0.646655 4 C dxy 267 0.613808 10 C s 344 0.597957 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607793D+00 MO Center= -3.9D-01, -3.2D-01, -8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.254565 4 C s 200 1.066032 7 C dxz 112 -0.864817 4 C dxy 113 0.849687 4 C dxz 93 -0.811714 4 C s 202 -0.686860 7 C dyz 225 0.683349 8 F dyz 289 -0.673715 10 C dyz 39 -0.593180 2 C s 252 -0.592983 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.658684D+00 MO Center= 6.7D-01, -2.5D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.294415 13 C s 372 -1.051910 13 C dxx 416 0.946604 15 F s 373 -0.934196 13 C dxy 396 0.886614 14 F dxy 402 -0.719355 14 F dxy 426 -0.709120 15 F dxz 290 0.699059 10 C dzz 287 0.632395 10 C dxz 432 0.602236 15 F dxz Vector 436 Occ=0.000000D+00 E= 9.675830D+00 MO Center= 5.6D-01, -3.5D-01, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.395205 7 C s 376 1.169447 13 C dyz 275 1.089016 10 C s 373 1.078953 13 C dxy 445 1.026567 16 F s 455 1.015466 16 F dxz 271 -1.008616 10 C s 461 -0.857524 16 F dxz 289 0.812421 10 C dyz 287 -0.767552 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.736978D+00 MO Center= 4.1D-02, -1.6D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.011819 13 C s 184 2.501878 7 C s 275 2.422774 10 C s 271 -2.250270 10 C s 362 -1.700162 13 C s 375 -1.495083 13 C dyy 97 -1.410507 4 C s 372 -1.353152 13 C dxx 387 1.320940 14 F s 39 1.272107 2 C s Vector 438 Occ=0.000000D+00 E= 9.756454D+00 MO Center= -6.8D-01, 2.4D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.458962 13 C s 39 -2.967566 2 C s 97 1.760431 4 C s 275 1.768202 10 C s 68 -1.369977 3 F s 362 -1.294560 13 C s 375 -1.253750 13 C dyy 372 -1.202638 13 C dxx 387 1.070518 14 F s 58 1.034446 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.770207D+00 MO Center= -1.2D+00, 1.5D+00, -5.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.051635 1 F s 101 1.589387 4 C s 42 -1.566123 2 C pz 68 -1.507702 3 F s 188 1.489376 7 C s 100 -1.237466 4 C pz 43 -1.174736 2 C s 22 -1.120713 1 F dyz 38 -1.110777 2 C pz 57 -1.071825 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795635D+00 MO Center= 6.3D-01, 2.2D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.981252 12 F s 188 1.795665 7 C s 273 -1.685465 10 C py 300 -1.662951 11 F s 97 1.484354 4 C s 271 1.444580 10 C s 184 -1.325291 7 C s 445 1.274916 16 F s 362 -1.219245 13 C s 304 -1.179061 11 F s Vector 441 Occ=0.000000D+00 E= 9.804979D+00 MO Center= 5.2D-01, 1.3D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.010189 12 F s 242 1.505248 9 F s 275 -1.484817 10 C s 155 1.427051 6 F s 416 1.308720 15 F s 271 1.248225 10 C s 288 -1.213076 10 C dyy 126 -1.186965 5 F s 273 -1.183907 10 C py 331 -1.117055 12 F py Vector 442 Occ=0.000000D+00 E= 9.817264D+00 MO Center= -4.8D-01, -3.1D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.603223 5 F s 271 2.217999 10 C s 100 -1.809935 4 C pz 300 1.706209 11 F s 101 -1.189436 4 C s 272 -1.186270 10 C px 213 1.159082 8 F s 130 1.055362 5 F s 285 -1.053344 10 C dxx 129 -1.012679 5 F pz Vector 443 Occ=0.000000D+00 E= 9.830691D+00 MO Center= 4.2D-01, -1.1D+00, -4.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.823206 8 F s 271 -2.311398 10 C s 186 2.240026 7 C py 184 2.207721 7 C s 39 -1.879648 2 C s 215 1.508024 8 F py 201 -1.365614 7 C dyy 242 -1.360253 9 F s 101 -1.250822 4 C s 217 1.097609 8 F s Vector 444 Occ=0.000000D+00 E= 9.848737D+00 MO Center= -3.5D-01, -3.2D-01, -2.3D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.594319 4 C s 155 2.322353 6 F s 387 1.404456 14 F s 416 -1.391570 15 F s 271 -1.332422 10 C s 116 -1.237544 4 C dzz 68 1.202224 3 F s 360 1.149203 13 C py 99 1.066721 4 C py 158 1.066075 6 F pz Vector 445 Occ=0.000000D+00 E= 9.853909D+00 MO Center= 7.6D-01, 4.1D-02, 1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.175885 7 C s 242 2.549457 9 F s 97 -2.212531 4 C s 187 1.667641 7 C pz 359 1.515189 13 C px 416 -1.495685 15 F s 358 -1.380140 13 C s 445 1.325913 16 F s 43 1.303280 2 C s 101 -1.285142 4 C s Vector 446 Occ=0.000000D+00 E= 9.871285D+00 MO Center= 7.6D-01, -2.5D-01, 1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.218406 7 C s 271 1.923716 10 C s 242 -1.803247 9 F s 184 -1.715715 7 C s 300 1.535565 11 F s 445 1.478843 16 F s 213 -1.184816 8 F s 359 1.164416 13 C px 329 -1.142344 12 F s 187 -1.097880 7 C pz Vector 447 Occ=0.000000D+00 E= 9.876986D+00 MO Center= 5.2D-01, -3.2D-01, 4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.230289 4 C s 271 -2.126013 10 C s 275 1.904499 10 C s 300 -1.679331 11 F s 387 -1.602354 14 F s 155 1.450474 6 F s 213 -1.316902 8 F s 329 -1.260004 12 F s 358 1.211090 13 C s 272 1.179560 10 C px Vector 448 Occ=0.000000D+00 E= 2.299563D+01 MO Center= -9.0D-01, 1.3D+00, -6.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.691637 3 F s 275 -5.017840 10 C s 6 -4.490903 1 F s 68 3.996138 3 F s 188 3.496742 7 C s 101 -3.400498 4 C s 10 -3.186494 1 F s 412 -2.535409 15 F s 362 2.386638 13 C s 76 -2.279878 3 F dxx Vector 449 Occ=0.000000D+00 E= 2.301218D+01 MO Center= 1.1D+00, 1.0D-01, 2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.464886 15 F s 416 4.719504 15 F s 275 -4.176467 10 C s 441 -3.835653 16 F s 445 -2.877605 16 F s 424 -2.604707 15 F dxx 427 -2.592839 15 F dyy 429 -2.599038 15 F dzz 188 2.490450 7 C s 296 2.400577 11 F s Vector 450 Occ=0.000000D+00 E= 2.306377D+01 MO Center= 3.7D-01, -6.8D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 6.023431 14 F s 101 -4.912231 4 C s 387 4.498924 14 F s 441 -3.664653 16 F s 412 -3.209082 15 F s 445 -2.692230 16 F s 395 -2.433629 14 F dxx 398 -2.440099 14 F dyy 400 -2.431131 14 F dzz 416 -2.418279 15 F s Vector 451 Occ=0.000000D+00 E= 2.317138D+01 MO Center= -1.6D-01, -2.1D-01, -1.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.247350 6 F s 296 4.282262 11 F s 155 4.066815 6 F s 300 3.346728 11 F s 64 -3.145470 3 F s 188 -3.138668 7 C s 122 -2.351211 5 F s 68 -2.276178 3 F s 101 2.234403 4 C s 163 -2.129188 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323365D+01 MO Center= -1.9D-01, 2.3D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.852737 9 F s 242 4.270656 9 F s 6 4.248837 1 F s 209 -3.345633 8 F s 10 3.154751 1 F s 213 -2.924496 8 F s 43 2.822763 2 C s 64 2.477629 3 F s 250 -2.006323 9 F dxx 253 -2.001666 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327626D+01 MO Center= 2.7D-01, 1.8D-01, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.008469 11 F s 300 3.531411 11 F s 325 -3.283027 12 F s 64 3.113456 3 F s 329 -2.874973 12 F s 43 2.832048 2 C s 151 -2.754218 6 F s 209 2.558433 8 F s 68 2.467791 3 F s 155 -2.420351 6 F s Vector 454 Occ=0.000000D+00 E= 2.331987D+01 MO Center= 4.3D-02, -3.1D-01, 6.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 3.832441 14 F s 209 3.607111 8 F s 275 -3.534268 10 C s 213 3.365738 8 F s 6 3.305326 1 F s 387 3.206852 14 F s 188 3.165011 7 C s 441 3.139066 16 F s 10 2.837449 1 F s 362 2.793107 13 C s Vector 455 Occ=0.000000D+00 E= 2.335772D+01 MO Center= -2.9D-02, -9.0D-02, 7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.974364 16 F s 445 4.082626 16 F s 101 -3.994177 4 C s 383 3.202333 14 F s 6 -2.872339 1 F s 238 2.665251 9 F s 387 2.591277 14 F s 362 2.434782 13 C s 242 2.353560 9 F s 151 -2.320550 6 F s Vector 456 Occ=0.000000D+00 E= 2.348082D+01 MO Center= 2.6D-01, -2.4D-01, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.199767 7 C s 275 -10.784601 10 C s 101 -9.126755 4 C s 325 -3.881417 12 F s 122 -3.747903 5 F s 209 3.525764 8 F s 238 3.507311 9 F s 329 -3.366135 12 F s 126 -3.257415 5 F s 213 2.829771 8 F s Vector 457 Occ=0.000000D+00 E= 2.350988D+01 MO Center= -3.3D-01, -1.9D-01, -1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.748935 4 C s 275 -11.326049 10 C s 43 -6.230188 2 C s 362 5.757055 13 C s 122 5.157287 5 F s 126 4.814290 5 F s 325 -4.156444 12 F s 329 -3.834678 12 F s 151 3.252412 6 F s 97 -2.933917 4 C s Vector 458 Occ=0.000000D+00 E= 2.353716D+01 MO Center= 4.7D-01, -2.4D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.289637 7 C s 362 -5.294306 13 C s 238 4.369967 9 F s 184 -4.279701 7 C s 242 4.292009 9 F s 209 4.138269 8 F s 213 3.998818 8 F s 43 -3.765040 2 C s 325 3.523615 12 F s 275 3.494175 10 C s Vector 459 Occ=0.000000D+00 E= 3.555519D+01 MO Center= -8.5D-01, 3.3D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.648421 2 C s 97 6.884668 4 C s 184 6.117168 7 C s 35 3.361583 2 C s 31 -3.016864 2 C s 358 3.012486 13 C s 271 2.950458 10 C s 93 2.376675 4 C s 89 -2.283586 4 C s 56 -2.250523 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579366D+01 MO Center= 1.0D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.798328 10 C s 39 -7.880551 2 C s 358 6.408609 13 C s 184 4.152972 7 C s 263 -2.854401 10 C s 267 2.720322 10 C s 290 -2.557911 10 C dzz 31 2.530954 2 C s 97 -2.474303 4 C s 354 2.430608 13 C s Vector 461 Occ=0.000000D+00 E= 3.600778D+01 MO Center= -2.5D-01, -7.4D-02, 3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.578767 13 C s 97 -8.728279 4 C s 39 7.981355 2 C s 184 -3.483574 7 C s 350 -3.122324 13 C s 375 -2.940866 13 C dyy 377 -2.926536 13 C dzz 372 -2.911415 13 C dxx 89 2.486544 4 C s 111 2.401233 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.637132D+01 MO Center= -3.3D-01, -1.9D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.939640 4 C s 358 7.947913 13 C s 184 -7.368741 7 C s 39 -5.448575 2 C s 271 -4.811229 10 C s 89 -3.172988 4 C s 116 -3.056186 4 C dzz 114 -2.986876 4 C dyy 111 -2.942341 4 C dxx 93 2.384487 4 C s Vector 463 Occ=0.000000D+00 E= 3.640273D+01 MO Center= 6.3D-01, -1.4D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -12.262135 10 C s 184 11.956073 7 C s 358 5.136054 13 C s 39 -3.390202 2 C s 176 -3.150632 7 C s 263 3.139943 10 C s 285 3.093612 10 C dxx 201 -3.060693 7 C dyy 198 -3.040729 7 C dxx 288 3.045784 10 C dyy Vector 464 Occ=0.000000D+00 E= 8.519212D+01 MO Center= 5.5D-02, 7.9D-01, 5.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.045919 15 F s 412 2.982053 15 F s 64 -2.653694 3 F s 101 2.633427 4 C s 68 -2.588994 3 F s 275 2.470885 10 C s 408 -2.433217 15 F s 6 2.374374 1 F s 10 2.293788 1 F s 60 2.157394 3 F s Vector 465 Occ=0.000000D+00 E= 8.526077D+01 MO Center= 1.5D-01, 7.0D-01, 6.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.705826 10 C s 188 -3.429051 7 C s 416 -3.024003 15 F s 412 -2.945440 15 F s 64 -2.830628 3 F s 68 -2.786293 3 F s 408 2.398144 15 F s 60 2.299178 3 F s 101 2.145921 4 C s 362 -2.089506 13 C s Vector 466 Occ=0.000000D+00 E= 8.544393D+01 MO Center= 3.0D-01, -7.4D-01, 1.7D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.997026 4 C s 387 -3.932520 14 F s 383 -3.764608 14 F s 379 3.076236 14 F s 445 2.437310 16 F s 441 2.365246 16 F s 43 -2.313342 2 C s 188 -2.319358 7 C s 378 -2.010096 14 F s 416 2.001098 15 F s Vector 467 Occ=0.000000D+00 E= 8.580233D+01 MO Center= -3.0D-01, -1.7D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.589222 6 F s 151 3.272112 6 F s 147 -2.676428 6 F s 300 2.682791 11 F s 296 2.435922 11 F s 68 -2.066800 3 F s 64 -2.030681 3 F s 188 -2.025143 7 C s 292 -1.997283 11 F s 184 -1.937244 7 C s Vector 468 Occ=0.000000D+00 E= 8.606045D+01 MO Center= -4.2D-01, 4.6D-01, -8.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.379082 9 F s 43 3.133825 2 C s 10 3.049302 1 F s 6 2.872063 1 F s 238 2.667340 9 F s 2 -2.317197 1 F s 234 -2.236438 9 F s 68 2.177898 3 F s 213 -1.964812 8 F s 64 1.922977 3 F s Vector 469 Occ=0.000000D+00 E= 8.621022D+01 MO Center= 4.2D-01, -2.7D-02, -3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.770813 8 F s 300 2.773119 11 F s 43 2.540950 2 C s 329 -2.515905 12 F s 296 2.224705 11 F s 209 2.173679 8 F s 325 -1.987591 12 F s 68 1.867453 3 F s 242 -1.873414 9 F s 292 -1.850544 11 F s Vector 470 Occ=0.000000D+00 E= 8.641825D+01 MO Center= 1.3D-01, -2.4D-01, 6.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.436838 10 C s 213 3.269281 8 F s 10 2.791223 1 F s 188 2.503018 7 C s 209 2.488729 8 F s 6 2.335615 1 F s 300 -2.138411 11 F s 387 2.137831 14 F s 362 2.116224 13 C s 205 -2.080927 8 F s Vector 471 Occ=0.000000D+00 E= 8.647385D+01 MO Center= 6.5D-02, -2.4D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.630702 4 C s 445 -4.291245 16 F s 441 -3.699374 16 F s 437 3.012622 16 F s 362 -2.710560 13 C s 387 -2.617904 14 F s 188 -2.597158 7 C s 383 -2.316886 14 F s 155 2.123262 6 F s 300 -2.005748 11 F s Vector 472 Occ=0.000000D+00 E= 8.692125D+01 MO Center= 5.4D-01, -1.4D-01, -4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.068528 7 C s 275 -11.439364 10 C s 101 -7.416892 4 C s 329 -3.212896 12 F s 362 2.746037 13 C s 242 2.669089 9 F s 325 -2.611383 12 F s 213 2.555206 8 F s 238 2.367119 9 F s 126 -2.343849 5 F s Vector 473 Occ=0.000000D+00 E= 8.704586D+01 MO Center= -3.3D-01, -1.8D-01, -8.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.860754 4 C s 275 -10.638704 10 C s 362 6.090553 13 C s 43 -5.552646 2 C s 126 4.255116 5 F s 329 -3.528166 12 F s 122 3.240514 5 F s 118 -2.691998 5 F s 325 -2.704262 12 F s 155 2.640732 6 F s Vector 474 Occ=0.000000D+00 E= 8.718094D+01 MO Center= 2.9D-01, -3.6D-01, -6.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.865856 7 C s 362 -4.420033 13 C s 43 -4.089312 2 C s 184 -4.085971 7 C s 242 3.967621 9 F s 213 3.611924 8 F s 126 3.179141 5 F s 329 2.922678 12 F s 238 2.781235 9 F s 209 2.537334 8 F s center of mass -------------- x = 0.04105738 y = 0.00115758 z = 0.03326900 moments of inertia (a.u.) ------------------ 3439.463346371940 320.508728677838 -786.435100958876 320.508728677838 3970.974026738652 220.123837838184 -786.435100958876 220.123837838184 2944.756557483955 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.716584 -1.389460 -1.389460 2.062336 1 0 1 0 0.118243 -0.605174 -0.605174 1.328590 1 0 0 1 -0.036279 -1.330329 -1.330329 2.624380 2 2 0 0 -60.255517 -452.933599 -452.933599 845.611681 2 1 1 0 -1.460832 79.206558 79.206558 -159.873949 2 1 0 1 2.064088 -191.282691 -191.282691 384.629470 2 0 2 0 -65.706507 -320.761630 -320.761630 575.816753 2 0 1 1 -0.684395 53.796983 53.796983 -108.278361 2 0 0 2 -65.012717 -566.586634 -566.586634 1068.160550 Line search: step= 1.00 grad=-7.3D-03 hess= 3.8D-03 energy= -1289.818316 mode=accept new step= 1.00 predicted energy= -1289.818316 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.62001588 1.80096047 0.13451592 2 C 6.0000 -1.75551725 1.16911022 -1.05515793 3 F 9.0000 -1.11336156 1.86899021 -2.02073649 4 C 6.0000 -1.16897652 -0.25292907 -0.96418880 5 F 9.0000 -1.79883591 -0.89720468 0.04594895 6 F 9.0000 -1.51484832 -0.86741667 -2.12137547 7 C 6.0000 0.36900231 -0.47395458 -0.81848528 8 F 9.0000 0.56999035 -1.81290661 -0.84586452 9 F 9.0000 0.96733888 0.03875704 -1.91420707 10 C 6.0000 1.14530233 0.08773619 0.41531205 11 F 9.0000 2.41888874 -0.33082261 0.25076460 12 F 9.0000 1.14519353 1.43173722 0.36786579 13 C 6.0000 0.72160579 -0.34850022 1.84766363 14 F 9.0000 0.48315248 -1.65763170 1.88672295 15 F 9.0000 1.72251014 -0.05857655 2.67924037 16 F 9.0000 -0.36705406 0.32059307 2.21961569 17 H 1.0000 -2.81378413 1.08597198 -1.30451646 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.2188206560 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.0623362141 1.3285903529 2.6243796721 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 86.6 Time prior to 1st pass: 86.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8183161539 -2.78D+03 2.32D-06 4.83D-07 88.4 d= 0,ls=0.0,diis 2 -1289.8183161021 5.18D-08 1.26D-06 1.23D-06 90.4 Total DFT energy = -1289.818316102144 One electron energy = -4755.759363698327 Coulomb energy = 2119.395430000496 Exchange-Corr. energy = -142.673203060340 Nuclear repulsion energy = 1489.218820656026 Numeric. integr. density = 130.000012075853 Total iterative time = 3.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.476122D+01 MO Center= 4.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466841 14 F s 387 0.027479 14 F s Vector 2 Occ=2.000000D+00 E=-2.476069D+01 MO Center= -3.7D-01, 3.2D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548732 16 F s 437 0.466810 16 F s 445 0.028031 16 F s Vector 3 Occ=2.000000D+00 E=-2.475891D+01 MO Center= 1.7D+00, -5.9D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466905 15 F s 275 -0.026557 10 C s 416 0.025965 15 F s Vector 4 Occ=2.000000D+00 E=-2.475630D+01 MO Center= -1.8D+00, -9.0D-01, 4.6D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466697 5 F s 101 0.058143 4 C s 126 0.031660 5 F s 43 -0.028929 2 C s Vector 5 Occ=2.000000D+00 E=-2.475602D+01 MO Center= 1.1D+00, 1.4D+00, 3.7D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548755 12 F s 321 0.466699 12 F s 275 0.057094 10 C s 329 0.031627 12 F s 362 -0.029585 13 C s Vector 6 Occ=2.000000D+00 E=-2.475179D+01 MO Center= -1.5D+00, -8.7D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466783 6 F s 101 0.045312 4 C s 155 0.029630 6 F s Vector 7 Occ=2.000000D+00 E=-2.475161D+01 MO Center= 9.7D-01, 3.9D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466716 9 F s 188 0.052394 7 C s 242 0.031547 9 F s Vector 8 Occ=2.000000D+00 E=-2.475092D+01 MO Center= 2.4D+00, -3.3D-01, 2.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466775 11 F s 275 0.046231 10 C s 300 0.029760 11 F s Vector 9 Occ=2.000000D+00 E=-2.475044D+01 MO Center= 5.7D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548753 8 F s 205 0.466717 8 F s 188 0.053494 7 C s 213 0.031510 8 F s Vector 10 Occ=2.000000D+00 E=-2.474242D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466842 1 F s 10 0.027001 1 F s Vector 11 Occ=2.000000D+00 E=-2.474178D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548723 3 F s 60 0.466895 3 F s 68 0.026009 3 F s Vector 12 Occ=2.000000D+00 E=-1.047947D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565579 13 C s 350 0.453202 13 C s 358 0.100894 13 C s 377 -0.026058 13 C dzz 372 -0.025160 13 C dxx 375 -0.025274 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042276D+01 MO Center= 3.7D-01, -4.7D-01, -8.1D-01, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.563804 7 C s 176 0.451656 7 C s 184 0.100602 7 C s 262 0.043062 10 C s 263 0.034601 10 C s 198 -0.026419 7 C dxx 203 -0.026107 7 C dzz 201 -0.025257 7 C dyy Vector 14 Occ=2.000000D+00 E=-1.042159D+01 MO Center= 1.1D+00, 8.5D-02, 4.1D-01, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.563839 10 C s 263 0.451686 10 C s 271 0.101925 10 C s 175 -0.043121 7 C s 176 -0.034443 7 C s 290 -0.027400 10 C dzz 285 -0.026349 10 C dxx 288 -0.025425 10 C dyy Vector 15 Occ=2.000000D+00 E=-1.041594D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565419 4 C s 89 0.452978 4 C s 97 0.106527 4 C s 111 -0.027133 4 C dxx 114 -0.026846 4 C dyy 116 -0.026268 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039575D+01 MO Center= -1.8D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453145 2 C s 39 0.091136 2 C s Vector 17 Occ=2.000000D+00 E=-1.369815D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 0.278774 14 F s 441 0.279788 16 F s 412 0.275909 15 F s 387 0.215170 14 F s 445 0.216038 16 F s 354 0.210487 13 C s 416 0.206067 15 F s 325 0.096422 12 F s 296 0.095359 11 F s 379 -0.094016 14 F s Vector 18 Occ=2.000000D+00 E=-1.340816D+00 MO Center= 5.2D-02, -4.7D-01, -7.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.237506 9 F s 209 0.229838 8 F s 151 0.206079 6 F s 122 0.199336 5 F s 242 0.198038 9 F s 213 0.191595 8 F s 155 0.169488 6 F s 126 0.164640 5 F s 180 0.148496 7 C s 296 0.146692 11 F s Vector 19 Occ=2.000000D+00 E=-1.326537D+00 MO Center= 9.9D-02, 9.5D-03, -2.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.268500 12 F s 296 -0.251095 11 F s 122 0.247048 5 F s 151 0.223642 6 F s 329 -0.208401 12 F s 300 -0.199471 11 F s 126 0.194813 5 F s 155 0.179563 6 F s 101 0.136726 4 C s 267 -0.129602 10 C s Vector 20 Occ=2.000000D+00 E=-1.311574D+00 MO Center= 2.2D-01, 1.4D-01, -7.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263252 8 F s 238 0.251270 9 F s 325 -0.223568 12 F s 213 0.197957 8 F s 6 -0.193413 1 F s 242 0.191466 9 F s 64 -0.172571 3 F s 329 -0.163743 12 F s 10 -0.147086 1 F s 296 -0.147771 11 F s Vector 21 Occ=2.000000D+00 E=-1.303978D+00 MO Center= -1.2D+00, 9.5D-01, -9.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.312685 3 F s 6 0.310205 1 F s 68 0.231458 3 F s 10 0.230155 1 F s 122 -0.202854 5 F s 151 -0.163912 6 F s 126 -0.147910 5 F s 238 0.134403 9 F s 35 0.127324 2 C s 155 -0.115823 6 F s Vector 22 Occ=2.000000D+00 E=-1.280835D+00 MO Center= 3.0D-01, -3.0D-01, 1.8D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.426775 16 F s 383 -0.323377 14 F s 445 0.298611 16 F s 387 -0.220728 14 F s 296 -0.149685 11 F s 437 -0.141163 16 F s 325 0.115024 12 F s 379 0.106711 14 F s 300 -0.105218 11 F s 412 -0.097787 15 F s Vector 23 Occ=2.000000D+00 E=-1.276596D+00 MO Center= 1.1D+00, -4.8D-01, 2.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.462534 15 F s 383 -0.322523 14 F s 416 0.321519 15 F s 387 -0.229495 14 F s 408 -0.152576 15 F s 441 -0.114281 16 F s 275 -0.110954 10 C s 379 0.106683 14 F s 407 -0.099167 15 F s 445 -0.080775 16 F s Vector 24 Occ=2.000000D+00 E=-1.267128D+00 MO Center= -7.5D-01, -5.4D-01, -9.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.340404 6 F s 122 -0.292093 5 F s 155 0.252121 6 F s 126 -0.214794 5 F s 209 -0.207262 8 F s 238 0.164419 9 F s 213 -0.154633 8 F s 296 -0.125523 11 F s 242 0.124837 9 F s 6 -0.121813 1 F s Vector 25 Occ=2.000000D+00 E=-1.263441D+00 MO Center= 7.8D-01, 4.9D-02, 3.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.340669 11 F s 325 -0.283795 12 F s 300 0.246041 11 F s 329 -0.205782 12 F s 151 0.190567 6 F s 122 -0.177381 5 F s 441 0.158474 16 F s 238 -0.152669 9 F s 155 0.128780 6 F s 126 -0.126005 5 F s Vector 26 Occ=2.000000D+00 E=-1.258355D+00 MO Center= 7.0D-01, -5.7D-01, -8.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.355848 8 F s 238 -0.333967 9 F s 213 0.261223 8 F s 242 -0.244138 9 F s 325 0.195181 12 F s 296 -0.189083 11 F s 329 0.144373 12 F s 300 -0.139212 11 F s 122 -0.135994 5 F s 205 -0.118032 8 F s Vector 27 Occ=2.000000D+00 E=-1.249764D+00 MO Center= -1.4D+00, 1.5D+00, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.398192 3 F s 6 0.388551 1 F s 68 -0.275486 3 F s 10 0.270676 1 F s 151 0.145442 6 F s 122 -0.137903 5 F s 60 0.131146 3 F s 2 -0.128103 1 F s 155 0.106791 6 F s 126 -0.104874 5 F s Vector 28 Occ=2.000000D+00 E=-8.606303D-01 MO Center= 1.2D-01, -1.6D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289025 7 C s 267 0.263868 10 C s 93 0.244450 4 C s 275 -0.170940 10 C s 101 -0.168656 4 C s 43 0.159271 2 C s 362 0.141281 13 C s 354 0.133603 13 C s 188 -0.127466 7 C s 35 0.121604 2 C s Vector 29 Occ=2.000000D+00 E=-8.218789D-01 MO Center= -3.1D-01, 1.3D-01, -8.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275363 4 C s 267 -0.252727 10 C s 35 0.241689 2 C s 354 -0.216745 13 C s 101 -0.194035 4 C s 275 0.153338 10 C s 151 -0.119596 6 F s 296 0.107980 11 F s 122 -0.103802 5 F s 155 -0.103004 6 F s Vector 30 Occ=2.000000D+00 E=-7.765332D-01 MO Center= -1.5D-01, 5.9D-02, -7.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333269 7 C s 180 -0.291962 7 C s 35 0.253842 2 C s 354 0.251679 13 C s 362 -0.202305 13 C s 238 0.113763 9 F s 209 0.112276 8 F s 270 0.112584 10 C pz 43 -0.110309 2 C s 412 -0.105417 15 F s Vector 31 Occ=2.000000D+00 E=-7.337131D-01 MO Center= 3.3D-02, -2.9D-02, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.495507 10 C s 101 -0.348632 4 C s 362 -0.329281 13 C s 354 0.239444 13 C s 43 0.225663 2 C s 267 -0.204019 10 C s 35 -0.199495 2 C s 93 0.184553 4 C s 181 -0.124480 7 C px 412 -0.097559 15 F s Vector 32 Occ=2.000000D+00 E=-6.964238D-01 MO Center= 1.8D-01, -1.8D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.484118 7 C s 101 -0.433377 4 C s 275 -0.360107 10 C s 180 -0.168462 7 C s 93 0.167271 4 C s 362 0.164363 13 C s 43 0.144522 2 C s 354 -0.139826 13 C s 267 0.136035 10 C s 385 -0.124964 14 F py Vector 33 Occ=2.000000D+00 E=-6.638439D-01 MO Center= -3.4D-02, -1.0D-01, 1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.255073 4 C s 188 -0.234890 7 C s 275 0.198004 10 C s 43 -0.175976 2 C s 270 0.128578 10 C pz 94 0.114889 4 C px 35 0.113209 2 C s 357 -0.112801 13 C pz 125 0.111794 5 F pz 93 -0.110351 4 C s Vector 34 Occ=2.000000D+00 E=-6.545405D-01 MO Center= 9.1D-01, -2.0D-01, 1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.218570 10 C s 362 -0.216957 13 C s 413 0.155765 15 F px 385 0.124367 14 F py 327 0.121122 12 F py 357 -0.119043 13 C pz 417 0.117337 15 F px 412 0.109947 15 F s 416 0.109665 15 F s 409 0.108170 15 F px Vector 35 Occ=2.000000D+00 E=-6.526164D-01 MO Center= 4.6D-01, -1.4D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.394013 7 C s 275 -0.315977 10 C s 442 0.184867 16 F px 355 -0.143453 13 C px 445 -0.138431 16 F s 446 0.137366 16 F px 356 0.128876 13 C py 438 0.128473 16 F px 441 -0.126092 16 F s 327 -0.122550 12 F py Vector 36 Occ=2.000000D+00 E=-6.401804D-01 MO Center= -3.5D-01, -3.4D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.375251 4 C s 43 -0.278855 2 C s 211 -0.161928 8 F py 125 0.135134 5 F pz 215 -0.128661 8 F py 97 0.124292 4 C s 182 0.114303 7 C py 207 -0.112557 8 F py 129 0.109612 5 F pz 442 -0.109403 16 F px Vector 37 Occ=2.000000D+00 E=-6.332767D-01 MO Center= -1.4D-01, 1.6D-01, -1.3D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.313650 10 C s 188 -0.267049 7 C s 37 -0.130082 2 C py 9 0.125766 1 F pz 385 -0.126057 14 F py 95 0.118540 4 C py 39 0.110824 2 C s 184 -0.104306 7 C s 327 0.104433 12 F py 13 0.102147 1 F pz Vector 38 Occ=2.000000D+00 E=-6.316414D-01 MO Center= -4.3D-01, -2.0D-01, -6.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248653 4 C s 188 -0.224153 7 C s 96 -0.154208 4 C pz 413 0.121880 15 F px 153 0.120948 6 F py 154 0.113497 6 F pz 123 -0.112515 5 F px 9 0.104808 1 F pz 92 -0.101952 4 C pz 183 -0.099514 7 C pz Vector 39 Occ=2.000000D+00 E=-6.134787D-01 MO Center= -3.5D-01, 3.2D-01, -7.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.184141 10 C s 67 0.124620 3 F pz 124 -0.113581 5 F py 183 0.113678 7 C pz 38 -0.112059 2 C pz 154 0.111177 6 F pz 8 0.102430 1 F py 68 -0.102152 3 F s 327 0.100616 12 F py 240 0.099934 9 F py Vector 40 Occ=2.000000D+00 E=-6.083331D-01 MO Center= 7.6D-01, 2.6D-01, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.229213 11 F px 301 0.169010 11 F px 101 -0.165761 4 C s 293 0.158130 11 F px 268 -0.154103 10 C px 275 0.146545 10 C s 327 -0.136962 12 F py 43 0.129115 2 C s 300 0.128913 11 F s 188 -0.110246 7 C s Vector 41 Occ=2.000000D+00 E=-5.994343D-01 MO Center= -1.2D-01, -3.6D-02, -8.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204420 4 C s 188 -0.181765 7 C s 241 -0.181817 9 F pz 211 0.172810 8 F py 9 0.141745 1 F pz 245 -0.132959 9 F pz 182 -0.128335 7 C py 237 -0.125482 9 F pz 215 0.123499 8 F py 207 0.118956 8 F py Vector 42 Occ=2.000000D+00 E=-5.894016D-01 MO Center= -8.9D-01, 7.2D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.197163 7 C s 36 0.182947 2 C px 67 0.176888 3 F pz 7 0.149837 1 F px 43 -0.139338 2 C s 71 0.139284 3 F pz 101 0.130967 4 C s 11 0.126881 1 F px 39 -0.125936 2 C s 32 0.123739 2 C px Vector 43 Occ=2.000000D+00 E=-5.869772D-01 MO Center= -1.1D+00, 5.0D-01, -8.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.173320 7 C s 9 0.168502 1 F pz 38 -0.152144 2 C pz 154 -0.139321 6 F pz 275 0.139378 10 C s 65 -0.138247 3 F px 13 0.127077 1 F pz 8 0.122981 1 F py 96 0.123154 4 C pz 5 0.115925 1 F pz Vector 44 Occ=2.000000D+00 E=-5.285049D-01 MO Center= 1.1D+00, -1.7D-01, 4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.342497 10 C s 188 -0.260116 7 C s 326 0.188458 12 F px 362 -0.180309 13 C s 101 0.165018 4 C s 330 0.165749 12 F px 415 -0.153199 15 F pz 298 0.150888 11 F py 386 -0.139258 14 F pz 322 0.132153 12 F px Vector 45 Occ=2.000000D+00 E=-5.205240D-01 MO Center= -1.7D-02, -4.5D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.243861 4 C s 43 -0.170623 2 C s 152 -0.159237 6 F px 299 0.153791 11 F pz 123 -0.149774 5 F px 239 -0.148369 9 F px 127 -0.138093 5 F px 156 -0.133846 6 F px 303 0.134230 11 F pz 444 0.131778 16 F pz Vector 46 Occ=2.000000D+00 E=-5.164457D-01 MO Center= 6.6D-01, -3.8D-01, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.198713 14 F pz 443 -0.190934 16 F py 414 -0.168057 15 F py 390 0.164401 14 F pz 447 -0.158735 16 F py 415 -0.146551 15 F pz 188 0.142264 7 C s 275 -0.141170 10 C s 418 -0.141255 15 F py 382 0.138399 14 F pz Vector 47 Occ=2.000000D+00 E=-5.144836D-01 MO Center= 2.6D-01, -3.2D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.514075 7 C s 101 -0.389896 4 C s 275 -0.276596 10 C s 444 0.207095 16 F pz 384 -0.205124 14 F px 448 0.174199 16 F pz 388 -0.173244 14 F px 440 0.143921 16 F pz 380 -0.142929 14 F px 43 0.133993 2 C s Vector 48 Occ=2.000000D+00 E=-5.069301D-01 MO Center= -1.8D-01, -2.2D-01, 6.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.176942 6 F py 384 0.163833 14 F px 157 0.152037 6 F py 388 0.141025 14 F px 8 0.133636 1 F py 212 0.130723 8 F pz 149 0.123027 6 F py 12 0.117999 1 F py 326 0.116336 12 F px 216 0.114669 8 F pz Vector 49 Occ=2.000000D+00 E=-5.013065D-01 MO Center= -1.6D-01, 3.6D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.428768 4 C s 188 -0.412474 7 C s 328 0.240191 12 F pz 189 0.223903 7 C px 332 0.212431 12 F pz 102 0.187954 4 C px 124 -0.167486 5 F py 324 0.167957 12 F pz 8 -0.143297 1 F py 128 -0.141781 5 F py Vector 50 Occ=2.000000D+00 E=-4.927227D-01 MO Center= 6.8D-02, 5.6D-02, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.320410 7 C s 101 -0.236074 4 C s 275 -0.173623 10 C s 66 -0.155574 3 F py 70 -0.136871 3 F py 328 -0.136265 12 F pz 210 0.130332 8 F px 443 -0.126017 16 F py 332 -0.121094 12 F pz 386 -0.119724 14 F pz Vector 51 Occ=2.000000D+00 E=-4.869049D-01 MO Center= -1.0D+00, -4.2D-01, -8.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.479987 10 C s 188 -0.299632 7 C s 362 -0.233095 13 C s 152 0.228306 6 F px 156 0.192913 6 F px 123 -0.186022 5 F px 153 -0.176885 6 F py 127 -0.163288 5 F px 148 0.159251 6 F px 124 0.155795 5 F py Vector 52 Occ=2.000000D+00 E=-4.853221D-01 MO Center= 7.9D-01, -6.0D-02, 1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.566560 4 C s 43 -0.309117 2 C s 239 -0.217231 9 F px 299 -0.200140 11 F pz 243 -0.189392 9 F px 188 -0.187969 7 C s 303 -0.174863 11 F pz 235 -0.151912 9 F px 444 -0.152229 16 F pz 295 -0.139884 11 F pz Vector 53 Occ=2.000000D+00 E=-4.809271D-01 MO Center= 2.6D-02, -6.8D-02, 6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.353651 10 C s 188 -0.236091 7 C s 386 -0.187043 14 F pz 390 -0.170581 14 F pz 65 -0.136994 3 F px 414 -0.133304 15 F py 382 -0.131283 14 F pz 189 -0.128838 7 C px 413 -0.127877 15 F px 415 0.119911 15 F pz Vector 54 Occ=2.000000D+00 E=-4.730545D-01 MO Center= -1.4D-02, 1.7D-01, -3.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.452049 10 C s 188 -0.310008 7 C s 362 -0.218059 13 C s 210 0.187639 8 F px 65 -0.169662 3 F px 214 0.160840 8 F px 239 -0.154979 9 F px 69 -0.146479 3 F px 7 0.144886 1 F px 243 -0.132953 9 F px Vector 55 Occ=2.000000D+00 E=-4.704042D-01 MO Center= 2.3D-01, 2.6D-01, 3.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 0.176527 11 F pz 303 0.148552 11 F pz 7 -0.147500 1 F px 413 -0.140159 15 F px 11 -0.126145 1 F px 43 0.126320 2 C s 443 0.124632 16 F py 295 0.123196 11 F pz 101 -0.120976 4 C s 415 0.119370 15 F pz Vector 56 Occ=2.000000D+00 E=-4.655526D-01 MO Center= -7.3D-02, -3.1D-01, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339650 7 C s 152 -0.163842 6 F px 210 0.163957 8 F px 156 -0.144977 6 F px 214 0.141456 8 F px 326 0.133561 12 F px 153 -0.132105 6 F py 241 -0.129523 9 F pz 157 -0.119928 6 F py 330 0.118241 12 F px Vector 57 Occ=2.000000D+00 E=-4.625384D-01 MO Center= 3.9D-01, -3.5D-01, 2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.202638 11 F py 302 0.180020 11 F py 414 -0.153643 15 F py 125 -0.147116 5 F pz 152 0.143653 6 F px 294 0.141456 11 F py 384 -0.138417 14 F px 418 -0.135630 15 F py 156 0.130602 6 F px 129 -0.129354 5 F pz Vector 58 Occ=2.000000D+00 E=-4.570770D-01 MO Center= 4.4D-01, 1.6D-01, 4.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.361125 10 C s 101 0.222230 4 C s 188 -0.191736 7 C s 326 0.190021 12 F px 330 0.170404 12 F px 43 -0.156915 2 C s 212 -0.139856 8 F pz 362 -0.139154 13 C s 298 -0.138390 11 F py 413 -0.136196 15 F px Vector 59 Occ=2.000000D+00 E=-4.555251D-01 MO Center= 6.5D-01, -1.5D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.184669 11 F py 326 -0.178560 12 F px 443 -0.167661 16 F py 240 0.163871 9 F py 302 0.162804 11 F py 330 -0.163202 12 F px 384 0.160595 14 F px 447 -0.150552 16 F py 244 0.145619 9 F py 388 0.143973 14 F px Vector 60 Occ=2.000000D+00 E=-4.539221D-01 MO Center= 5.0D-01, -2.7D-01, 6.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.213760 9 F py 244 0.190857 9 F py 275 0.188483 10 C s 414 -0.156384 15 F py 101 -0.151881 4 C s 236 0.148879 9 F py 384 -0.140456 14 F px 418 -0.139724 15 F py 212 -0.138878 8 F pz 298 -0.131187 11 F py Vector 61 Occ=2.000000D+00 E=-4.510640D-01 MO Center= -7.3D-01, 4.1D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.166595 3 F py 101 0.153958 4 C s 70 0.146074 3 F py 124 -0.140912 5 F py 65 0.139378 3 F px 128 -0.128092 5 F py 362 -0.125504 13 C s 152 0.122654 6 F px 35 0.121207 2 C s 69 0.120617 3 F px Vector 62 Occ=2.000000D+00 E=-4.475510D-01 MO Center= -1.1D+00, 8.3D-01, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.212576 1 F py 67 -0.191673 3 F pz 12 0.188968 1 F py 71 -0.168115 3 F pz 9 -0.164105 1 F pz 4 0.148830 1 F py 153 -0.149102 6 F py 13 -0.142820 1 F pz 63 -0.132604 3 F pz 157 -0.129412 6 F py Vector 63 Occ=2.000000D+00 E=-4.302666D-01 MO Center= -2.2D-01, 1.6D-01, -1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.182193 10 C s 7 0.157497 1 F px 239 -0.144958 9 F px 11 0.137936 1 F px 101 -0.136302 4 C s 243 -0.136344 9 F px 123 0.133070 5 F px 444 0.121471 16 F pz 65 0.120281 3 F px 127 0.116388 5 F px Vector 64 Occ=2.000000D+00 E=-3.981626D-01 MO Center= 2.8D-01, 2.3D-01, 6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172036 10 C pz 328 -0.159765 12 F pz 299 -0.154517 11 F pz 332 -0.151978 12 F pz 303 -0.151058 11 F pz 362 0.143189 13 C s 275 -0.123424 10 C s 357 -0.121020 13 C pz 266 0.117067 10 C pz 188 -0.116367 7 C s Vector 65 Occ=2.000000D+00 E=-3.775763D-01 MO Center= -6.9D-01, 2.0D-01, -8.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204607 4 C s 43 -0.172735 2 C s 181 -0.150340 7 C px 94 0.145684 4 C px 95 -0.135360 4 C py 275 -0.127151 10 C s 65 0.119914 3 F px 99 -0.118785 4 C py 7 0.116740 1 F px 239 0.116438 9 F px Vector 66 Occ=0.000000D+00 E=-1.708084D-02 MO Center= -1.2D+00, 8.3D-01, -9.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.552412 4 C s 43 -2.696797 2 C s 468 1.774136 17 H s 188 -1.670019 7 C s 275 -0.978099 10 C s 102 0.744042 4 C px 189 0.702049 7 C px 45 0.646086 2 C py 467 0.511577 17 H s 362 0.495609 13 C s Vector 67 Occ=0.000000D+00 E=-1.216371D-02 MO Center= -8.4D-02, -1.6D-01, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.884724 13 C s 43 1.846846 2 C s 188 -1.704431 7 C s 275 -1.080951 10 C s 101 -0.975719 4 C s 103 -0.640606 4 C py 278 -0.597396 10 C pz 184 0.515406 7 C s 191 -0.473076 7 C pz 365 -0.468118 13 C pz Vector 68 Occ=0.000000D+00 E=-4.893677D-03 MO Center= -2.6D+00, 2.9D-02, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 3.010278 17 H s 43 -2.684505 2 C s 188 -1.564184 7 C s 101 1.514434 4 C s 44 1.159241 2 C px 362 0.762179 13 C s 275 -0.578272 10 C s 39 -0.560594 2 C s 467 0.547357 17 H s 190 -0.527257 7 C py Vector 69 Occ=0.000000D+00 E= 1.182323D-02 MO Center= 4.7D-01, 1.5D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.794962 10 C s 362 -2.830286 13 C s 43 -2.496858 2 C s 358 -1.602694 13 C s 276 -1.271320 10 C px 188 -1.237761 7 C s 420 0.804339 15 F s 277 -0.794622 10 C py 189 -0.709255 7 C px 468 0.650463 17 H s Vector 70 Occ=0.000000D+00 E= 3.101372D-02 MO Center= -5.7D-01, -1.8D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.006537 4 C s 43 -4.512479 2 C s 103 1.875557 4 C py 44 -1.325482 2 C px 45 1.323609 2 C py 102 1.321222 4 C px 362 -1.249335 13 C s 191 1.131915 7 C pz 275 -0.877242 10 C s 184 -0.697450 7 C s Vector 71 Occ=0.000000D+00 E= 3.620990D-02 MO Center= -1.0D+00, 8.2D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.645229 4 C s 188 -4.807648 7 C s 43 -2.178524 2 C s 362 1.745721 13 C s 45 1.570280 2 C py 103 1.255028 4 C py 190 -1.227176 7 C py 39 1.182361 2 C s 72 -0.980595 3 F s 358 0.957856 13 C s Vector 72 Occ=0.000000D+00 E= 4.066042D-02 MO Center= 6.1D-01, -4.3D-02, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.480773 13 C s 275 7.216884 10 C s 188 3.963177 7 C s 365 3.137298 13 C pz 101 -2.792439 4 C s 278 2.609660 10 C pz 358 1.555952 13 C s 190 1.423925 7 C py 276 -1.343433 10 C px 277 -1.330170 10 C py Vector 73 Occ=0.000000D+00 E= 5.035008D-02 MO Center= 3.1D-01, -2.0D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.653631 10 C s 43 10.015572 2 C s 188 -7.775393 7 C s 101 -6.818242 4 C s 362 -4.239192 13 C s 103 -3.904747 4 C py 191 -3.058793 7 C pz 276 -2.446810 10 C px 45 -2.060146 2 C py 468 -1.878936 17 H s Vector 74 Occ=0.000000D+00 E= 5.209785D-02 MO Center= -1.5D-01, 4.6D-01, 6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.349575 4 C s 188 -3.477282 7 C s 275 -3.418935 10 C s 43 -2.757861 2 C s 362 2.382005 13 C s 363 1.421145 13 C px 189 1.298632 7 C px 277 1.263209 10 C py 190 -1.223317 7 C py 46 -1.189477 2 C pz Vector 75 Occ=0.000000D+00 E= 6.625956D-02 MO Center= 1.9D-01, 2.1D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.116174 10 C s 362 -4.526966 13 C s 276 -2.370756 10 C px 189 -1.699090 7 C px 101 -1.567681 4 C s 102 -1.507645 4 C px 365 1.274505 13 C pz 271 -1.008551 10 C s 45 0.985080 2 C py 46 -0.976843 2 C pz Vector 76 Occ=0.000000D+00 E= 6.870029D-02 MO Center= 1.3D-01, -5.9D-01, -5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.535640 7 C s 101 -17.659700 4 C s 275 -15.429841 10 C s 43 6.501667 2 C s 362 4.576139 13 C s 102 -4.368443 4 C px 276 3.772714 10 C px 191 3.341201 7 C pz 190 3.218299 7 C py 103 -2.789212 4 C py Vector 77 Occ=0.000000D+00 E= 7.241663D-02 MO Center= -3.5D-01, -5.2D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.556667 4 C s 188 -7.134949 7 C s 275 6.279899 10 C s 362 -4.283586 13 C s 43 -3.099096 2 C s 104 2.951857 4 C pz 191 -2.661429 7 C pz 103 1.587378 4 C py 102 1.503928 4 C px 365 1.491152 13 C pz Vector 78 Occ=0.000000D+00 E= 7.588155D-02 MO Center= -4.0D-01, 4.4D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.662846 4 C s 43 -14.629386 2 C s 188 -6.933714 7 C s 103 4.224262 4 C py 45 3.391391 2 C py 468 2.958702 17 H s 275 2.080082 10 C s 190 -1.795945 7 C py 364 -1.767713 13 C py 97 -1.644638 4 C s Vector 79 Occ=0.000000D+00 E= 9.071753D-02 MO Center= 1.3D-01, -5.4D-01, 2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.091692 2 C s 275 -1.672464 10 C s 104 1.646168 4 C pz 363 -1.570670 13 C px 276 1.501964 10 C px 102 1.458197 4 C px 190 -1.455248 7 C py 46 -1.248713 2 C pz 191 1.229312 7 C pz 364 1.233485 13 C py Vector 80 Occ=0.000000D+00 E= 9.670945D-02 MO Center= -2.0D-01, -1.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.293060 2 C s 362 4.550381 13 C s 188 -3.192745 7 C s 101 -2.785502 4 C s 468 -2.616293 17 H s 365 -2.354811 13 C pz 45 -2.128253 2 C py 277 -2.022646 10 C py 184 -1.775780 7 C s 39 1.700305 2 C s Vector 81 Occ=0.000000D+00 E= 9.924504D-02 MO Center= -6.2D-02, 1.3D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.411930 10 C s 277 -3.788620 10 C py 43 -3.292855 2 C s 362 -3.068161 13 C s 191 -2.636137 7 C pz 102 -2.527418 4 C px 45 2.097152 2 C py 101 2.099933 4 C s 189 -2.085893 7 C px 104 1.856410 4 C pz Vector 82 Occ=0.000000D+00 E= 1.040033D-01 MO Center= -4.4D-01, 4.1D-01, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.317421 4 C s 275 -10.406565 10 C s 102 5.515824 4 C px 44 -4.505971 2 C px 276 3.447534 10 C px 468 -3.054353 17 H s 278 2.774161 10 C pz 43 -2.507671 2 C s 277 2.312624 10 C py 159 -1.602304 6 F s Vector 83 Occ=0.000000D+00 E= 1.063078D-01 MO Center= -1.7D+00, 2.5D-01, -8.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.815231 4 C s 188 -11.628928 7 C s 43 -10.955465 2 C s 468 5.963230 17 H s 189 3.705475 7 C px 102 3.536529 4 C px 275 -3.389315 10 C s 362 2.463834 13 C s 44 2.237380 2 C px 104 -1.777823 4 C pz Vector 84 Occ=0.000000D+00 E= 1.103590D-01 MO Center= -3.1D-01, -4.0D-03, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.543109 10 C s 362 -12.299335 13 C s 188 -7.496171 7 C s 101 3.869773 4 C s 365 3.876578 13 C pz 468 -3.722048 17 H s 104 -3.273715 4 C pz 271 2.080825 10 C s 363 -1.952384 13 C px 358 -1.914281 13 C s Vector 85 Occ=0.000000D+00 E= 1.165825D-01 MO Center= -1.0D+00, 7.0D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.940835 2 C s 101 -8.645594 4 C s 45 -3.738616 2 C py 275 -3.705225 10 C s 468 2.938658 17 H s 102 2.889338 4 C px 44 2.746806 2 C px 46 2.384046 2 C pz 103 -1.953795 4 C py 276 1.902583 10 C px Vector 86 Occ=0.000000D+00 E= 1.174897D-01 MO Center= -6.4D-01, 1.4D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.607555 4 C s 43 -5.123492 2 C s 103 4.200914 4 C py 468 -3.143554 17 H s 102 -2.947873 4 C px 45 2.433717 2 C py 362 2.259838 13 C s 275 -2.140151 10 C s 278 1.874461 10 C pz 190 -1.611481 7 C py Vector 87 Occ=0.000000D+00 E= 1.297560D-01 MO Center= 2.2D-01, 9.3D-02, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.582751 10 C s 188 -22.967339 7 C s 362 -21.939130 13 C s 101 20.066164 4 C s 43 -12.548578 2 C s 191 -7.105715 7 C pz 278 6.489864 10 C pz 365 5.006461 13 C pz 276 -4.934455 10 C px 190 -4.539316 7 C py Vector 88 Occ=0.000000D+00 E= 1.409449D-01 MO Center= 4.5D-01, -9.0D-02, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.901276 4 C s 188 -17.349760 7 C s 189 13.563165 7 C px 275 -7.412342 10 C s 102 6.103971 4 C px 43 -5.353900 2 C s 276 -3.963952 10 C px 278 3.406664 10 C pz 44 -3.320210 2 C px 362 3.333664 13 C s Vector 89 Occ=0.000000D+00 E= 1.504705D-01 MO Center= -1.3D-01, -9.3D-02, 5.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.687556 7 C s 275 -35.731842 10 C s 101 -20.555807 4 C s 102 -11.631409 4 C px 278 10.790889 10 C pz 43 -9.053241 2 C s 191 8.322292 7 C pz 276 7.861402 10 C px 190 6.136718 7 C py 104 -4.884563 4 C pz Vector 90 Occ=0.000000D+00 E= 1.578043D-01 MO Center= 1.9D-01, -1.1D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 18.676940 13 C s 101 -14.696523 4 C s 189 -14.434846 7 C px 43 -14.256037 2 C s 278 -12.028866 10 C pz 102 -9.933097 4 C px 191 -6.985320 7 C pz 103 6.392342 4 C py 275 6.248140 10 C s 365 -4.432583 13 C pz Vector 91 Occ=0.000000D+00 E= 1.598605D-01 MO Center= 7.2D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.407488 10 C s 101 -34.343847 4 C s 362 -21.695629 13 C s 43 11.947662 2 C s 189 -8.724840 7 C px 191 -8.328761 7 C pz 277 -8.367137 10 C py 103 -7.090477 4 C py 276 -6.292550 10 C px 190 4.631304 7 C py Vector 92 Occ=0.000000D+00 E= 1.627721D-01 MO Center= 4.7D-01, 9.2D-02, 8.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.147095 7 C s 43 18.945358 2 C s 362 -16.210937 13 C s 101 -14.335636 4 C s 278 13.880875 10 C pz 275 -9.280293 10 C s 103 -8.496987 4 C py 190 7.349670 7 C py 189 6.542591 7 C px 191 6.374050 7 C pz Vector 93 Occ=0.000000D+00 E= 1.707824D-01 MO Center= -4.8D-01, -2.3D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -34.255501 7 C s 43 31.679475 2 C s 101 -13.932873 4 C s 103 -12.271441 4 C py 362 10.822594 13 C s 102 7.100036 4 C px 189 6.961016 7 C px 45 -6.923485 2 C py 191 -5.853221 7 C pz 44 3.899158 2 C px Vector 94 Occ=0.000000D+00 E= 1.803067D-01 MO Center= 2.1D-01, -2.3D-01, 6.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.977862 13 C s 43 -12.210237 2 C s 188 -12.066624 7 C s 101 10.801954 4 C s 278 -8.027391 10 C pz 103 5.192083 4 C py 189 -3.859380 7 C px 365 -3.827219 13 C pz 275 3.587513 10 C s 45 2.951216 2 C py Vector 95 Occ=0.000000D+00 E= 1.864278D-01 MO Center= -6.4D-01, 6.1D-01, -7.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.273941 4 C s 188 -8.933366 7 C s 189 8.772489 7 C px 275 -8.256420 10 C s 102 8.181560 4 C px 43 6.136019 2 C s 362 -5.940695 13 C s 278 4.587576 10 C pz 191 4.398800 7 C pz 39 -2.796944 2 C s Vector 96 Occ=0.000000D+00 E= 1.901024D-01 MO Center= 4.7D-02, -8.9D-02, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.085138 10 C s 362 -31.540079 13 C s 101 26.233237 4 C s 188 -26.184778 7 C s 365 7.959772 13 C pz 43 -7.374469 2 C s 276 -7.312443 10 C px 278 5.308393 10 C pz 102 5.231363 4 C px 44 -3.419526 2 C px Vector 97 Occ=0.000000D+00 E= 2.012238D-01 MO Center= -1.6D+00, 4.6D-01, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.983829 4 C s 43 -31.180099 2 C s 188 -23.132739 7 C s 103 9.209614 4 C py 362 9.215598 13 C s 45 6.796346 2 C py 275 -5.773588 10 C s 102 4.874797 4 C px 278 -4.872154 10 C pz 97 -3.756874 4 C s Vector 98 Occ=0.000000D+00 E= 2.104707D-01 MO Center= -9.1D-01, 2.8D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.364600 4 C s 43 -14.501281 2 C s 188 -12.999974 7 C s 189 6.005602 7 C px 102 5.589261 4 C px 39 -4.863438 2 C s 468 4.704199 17 H s 467 3.477181 17 H s 275 -3.384836 10 C s 362 -2.861874 13 C s Vector 99 Occ=0.000000D+00 E= 2.174716D-01 MO Center= 4.2D-01, -2.1D-01, 4.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.874067 10 C s 362 -17.892296 13 C s 43 15.409544 2 C s 101 -13.616159 4 C s 188 -8.514696 7 C s 103 -5.865425 4 C py 278 5.078686 10 C pz 276 -3.979969 10 C px 365 3.843070 13 C pz 45 -3.290014 2 C py Vector 100 Occ=0.000000D+00 E= 2.218039D-01 MO Center= -2.6D-01, 5.2D-01, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.334484 7 C s 101 -6.312816 4 C s 362 6.153794 13 C s 275 -5.186538 10 C s 43 -5.079334 2 C s 189 -4.601476 7 C px 102 -3.783691 4 C px 271 3.151787 10 C s 278 -2.959845 10 C pz 103 2.626236 4 C py Vector 101 Occ=0.000000D+00 E= 2.323667D-01 MO Center= 4.7D-01, -1.3D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.215444 7 C s 275 -30.089013 10 C s 101 -18.505202 4 C s 43 6.483962 2 C s 191 6.485406 7 C pz 362 5.554048 13 C s 278 4.134516 10 C pz 277 3.884717 10 C py 276 3.403198 10 C px 190 3.093402 7 C py Vector 102 Occ=0.000000D+00 E= 2.360367D-01 MO Center= -4.6D-01, 4.6D-02, 1.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.071126 4 C s 43 -15.351093 2 C s 275 11.641613 10 C s 362 -8.602933 13 C s 188 -8.545401 7 C s 39 3.575053 2 C s 45 3.574772 2 C py 103 3.547098 4 C py 97 -3.290107 4 C s 365 2.474559 13 C pz Vector 103 Occ=0.000000D+00 E= 2.403741D-01 MO Center= -1.2D-01, 1.9D-02, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.928331 7 C s 101 -21.031218 4 C s 275 11.067080 10 C s 362 -10.806645 13 C s 189 -7.536081 7 C px 102 -6.005960 4 C px 97 -3.883380 4 C s 358 2.966637 13 C s 365 2.964774 13 C pz 190 2.630394 7 C py Vector 104 Occ=0.000000D+00 E= 2.460961D-01 MO Center= 4.2D-01, 3.7D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.253533 4 C s 43 -9.319762 2 C s 358 8.614616 13 C s 362 -5.620744 13 C s 278 4.444285 10 C pz 188 4.205132 7 C s 189 4.119729 7 C px 449 -3.245676 16 F s 191 3.177021 7 C pz 420 -2.636157 15 F s Vector 105 Occ=0.000000D+00 E= 2.490877D-01 MO Center= -3.3D-01, 2.0D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.939918 10 C s 101 -18.663744 4 C s 43 10.759828 2 C s 362 -4.719049 13 C s 97 4.672737 4 C s 188 -4.617165 7 C s 358 4.362845 13 C s 189 -4.315454 7 C px 191 -4.256914 7 C pz 277 -3.919231 10 C py Vector 106 Occ=0.000000D+00 E= 2.558808D-01 MO Center= -5.6D-02, -1.5D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.075064 2 C s 101 -4.423250 4 C s 275 4.264733 10 C s 97 2.163278 4 C s 130 -2.009778 5 F s 104 -1.954457 4 C pz 358 -1.916807 13 C s 276 -1.881382 10 C px 362 -1.762055 13 C s 103 -1.417333 4 C py Vector 107 Occ=0.000000D+00 E= 2.656704D-01 MO Center= 9.7D-02, -1.3D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.628171 4 C s 188 -19.493474 7 C s 43 -11.130434 2 C s 275 9.245819 10 C s 358 6.569650 13 C s 102 3.706920 4 C px 189 3.314645 7 C px 362 -3.189856 13 C s 184 -3.008309 7 C s 276 -2.476238 10 C px Vector 108 Occ=0.000000D+00 E= 2.713495D-01 MO Center= 6.1D-01, -5.9D-01, -8.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.646343 4 C s 275 19.176532 10 C s 188 -14.154950 7 C s 43 -11.999522 2 C s 362 -11.229707 13 C s 184 7.607779 7 C s 217 -3.580084 8 F s 276 -3.265889 10 C px 246 -3.127160 9 F s 365 2.882662 13 C pz Vector 109 Occ=0.000000D+00 E= 2.748477D-01 MO Center= 5.3D-01, 6.4D-01, 4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.949474 10 C s 188 -9.790340 7 C s 362 -7.590751 13 C s 271 -6.053443 10 C s 39 4.002927 2 C s 276 -3.567715 10 C px 97 3.162071 4 C s 191 -2.356413 7 C pz 304 2.254281 11 F s 277 -2.238479 10 C py Vector 110 Occ=0.000000D+00 E= 2.804147D-01 MO Center= 1.8D-02, -6.0D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 29.793359 10 C s 101 -18.766525 4 C s 362 -16.307087 13 C s 43 6.464235 2 C s 189 -5.418466 7 C px 365 4.849358 13 C pz 191 -4.481339 7 C pz 276 -3.751150 10 C px 277 -3.765553 10 C py 358 3.706800 13 C s Vector 111 Occ=0.000000D+00 E= 2.913419D-01 MO Center= -3.3D-03, 3.6D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.734668 4 C s 188 -23.135831 7 C s 275 -13.322580 10 C s 189 9.179112 7 C px 39 -8.496899 2 C s 102 7.371685 4 C px 271 -5.516750 10 C s 468 5.230205 17 H s 44 4.422708 2 C px 304 3.687055 11 F s Vector 112 Occ=0.000000D+00 E= 3.022242D-01 MO Center= -2.1D-01, -4.4D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.607554 7 C s 101 -20.836367 4 C s 275 -13.531187 10 C s 102 -5.395520 4 C px 191 4.448543 7 C pz 276 3.886121 10 C px 103 -3.792352 4 C py 190 3.642152 7 C py 189 -3.511025 7 C px 278 3.202799 10 C pz Vector 113 Occ=0.000000D+00 E= 3.101972D-01 MO Center= 1.7D-01, -3.0D-01, 7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.804372 7 C s 275 -20.270835 10 C s 101 11.779874 4 C s 43 -8.480306 2 C s 97 6.942293 4 C s 191 6.636961 7 C pz 278 6.319539 10 C pz 362 -5.202630 13 C s 189 3.551781 7 C px 159 -3.450586 6 F s Vector 114 Occ=0.000000D+00 E= 3.138653D-01 MO Center= -8.1D-02, -5.0D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.495014 7 C s 275 -18.122489 10 C s 101 5.861815 4 C s 43 -4.823672 2 C s 191 4.846593 7 C pz 276 4.025435 10 C px 190 3.885289 7 C py 358 -3.899890 13 C s 103 3.102005 4 C py 130 -2.572505 5 F s Vector 115 Occ=0.000000D+00 E= 3.165936D-01 MO Center= 5.9D-02, 4.9D-01, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.499517 7 C s 188 4.450372 7 C s 101 -3.475480 4 C s 43 -2.021723 2 C s 97 -1.855630 4 C s 104 -1.816144 4 C pz 420 -1.764402 15 F s 102 -1.675482 4 C px 72 1.556244 3 F s 362 1.450294 13 C s Vector 116 Occ=0.000000D+00 E= 3.207133D-01 MO Center= 9.0D-01, 1.7D-01, 6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.907842 7 C s 101 8.494089 4 C s 275 -7.018368 10 C s 276 3.602646 10 C px 362 3.487020 13 C s 189 3.125635 7 C px 271 -2.948815 10 C s 39 2.864360 2 C s 391 2.776009 14 F s 333 2.459432 12 F s Vector 117 Occ=0.000000D+00 E= 3.254879D-01 MO Center= 6.2D-01, 3.9D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.087829 10 C s 358 -3.956325 13 C s 44 2.738039 2 C px 39 -2.292048 2 C s 43 -2.213315 2 C s 468 2.196803 17 H s 103 1.910612 4 C py 101 -1.847125 4 C s 190 -1.838649 7 C py 189 -1.825978 7 C px Vector 118 Occ=0.000000D+00 E= 3.301878D-01 MO Center= 5.7D-01, -6.3D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.293904 4 C s 362 -5.411455 13 C s 43 -4.410206 2 C s 188 4.388561 7 C s 278 2.884990 10 C pz 97 -2.442476 4 C s 358 1.868999 13 C s 271 1.850257 10 C s 363 -1.682054 13 C px 420 1.609951 15 F s Vector 119 Occ=0.000000D+00 E= 3.346715D-01 MO Center= 4.5D-01, 1.0D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.128534 4 C s 362 -9.350729 13 C s 278 6.660446 10 C pz 43 -4.905153 2 C s 102 3.134378 4 C px 97 3.084382 4 C s 103 2.663516 4 C py 159 -2.525229 6 F s 191 2.459194 7 C pz 188 2.414165 7 C s Vector 120 Occ=0.000000D+00 E= 3.399089D-01 MO Center= -5.3D-01, 5.3D-02, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.054668 10 C s 362 -13.582934 13 C s 101 -6.675881 4 C s 188 6.209513 7 C s 102 -4.021994 4 C px 278 3.446468 10 C pz 277 -3.329730 10 C py 365 2.854037 13 C pz 276 -2.342410 10 C px 304 -2.267123 11 F s Vector 121 Occ=0.000000D+00 E= 3.522687D-01 MO Center= -6.8D-01, -3.3D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.574920 2 C s 101 -9.246298 4 C s 275 -5.486523 10 C s 102 4.099843 4 C px 103 -3.349571 4 C py 39 3.206964 2 C s 276 2.655473 10 C px 104 2.504329 4 C pz 45 -2.415228 2 C py 188 2.382462 7 C s Vector 122 Occ=0.000000D+00 E= 3.554711D-01 MO Center= -3.2D-01, 9.3D-01, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.357126 4 C px 271 -3.324469 10 C s 188 -2.649415 7 C s 191 2.606849 7 C pz 43 -2.576691 2 C s 278 -2.544249 10 C pz 362 2.342837 13 C s 101 2.319656 4 C s 449 -1.902152 16 F s 72 1.795018 3 F s Vector 123 Occ=0.000000D+00 E= 3.568077D-01 MO Center= -1.6D-01, 1.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.199318 4 C s 43 -3.152918 2 C s 362 -2.519238 13 C s 97 -2.462964 4 C s 468 2.042227 17 H s 14 -1.865059 1 F s 39 -1.870225 2 C s 188 1.628337 7 C s 72 1.492101 3 F s 73 -1.450388 3 F px Vector 124 Occ=0.000000D+00 E= 3.638624D-01 MO Center= 1.9D-01, -4.3D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.436998 7 C pz 362 -4.575259 13 C s 189 4.472911 7 C px 43 4.177352 2 C s 101 -3.277780 4 C s 130 2.256751 5 F s 103 -2.198674 4 C py 188 2.174016 7 C s 102 1.945741 4 C px 333 -1.939347 12 F s Vector 125 Occ=0.000000D+00 E= 3.684299D-01 MO Center= 8.7D-02, -6.3D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.595776 10 C s 188 -6.339153 7 C s 101 4.794008 4 C s 190 -4.059183 7 C py 102 -3.487136 4 C px 362 -3.157766 13 C s 278 3.118761 10 C pz 43 -3.099177 2 C s 246 2.612483 9 F s 39 2.496064 2 C s Vector 126 Occ=0.000000D+00 E= 3.718108D-01 MO Center= -1.2D-01, 7.1D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.293157 2 C s 101 -9.529191 4 C s 39 4.703030 2 C s 103 -4.496849 4 C py 277 -3.865220 10 C py 97 -3.791168 4 C s 278 -3.676335 10 C pz 364 2.681569 13 C py 468 -2.594420 17 H s 391 2.440717 14 F s Vector 127 Occ=0.000000D+00 E= 3.733500D-01 MO Center= -8.8D-01, 6.6D-01, 7.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.831893 2 C s 362 -8.315868 13 C s 97 4.553721 4 C s 275 4.234290 10 C s 468 -4.238521 17 H s 184 -2.823920 7 C s 277 2.750659 10 C py 190 -2.325848 7 C py 358 2.148436 13 C s 364 -2.141590 13 C py Vector 128 Occ=0.000000D+00 E= 3.839760D-01 MO Center= 8.8D-02, 2.6D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.967656 10 C s 43 -7.215924 2 C s 276 -5.737600 10 C px 362 -5.436469 13 C s 184 -4.595211 7 C s 104 4.344335 4 C pz 101 3.991586 4 C s 271 3.319734 10 C s 277 2.905609 10 C py 189 2.703487 7 C px Vector 129 Occ=0.000000D+00 E= 3.863130D-01 MO Center= -2.5D-01, 4.0D-02, -6.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.835673 2 C s 101 -6.519753 4 C s 275 -6.075990 10 C s 104 -5.666658 4 C pz 188 5.478085 7 C s 189 4.628852 7 C px 191 3.989026 7 C pz 103 -3.645125 4 C py 39 3.552246 2 C s 358 -3.192964 13 C s Vector 130 Occ=0.000000D+00 E= 3.937012D-01 MO Center= -3.5D-01, 5.6D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.887670 4 C s 43 -22.064660 2 C s 275 -11.204372 10 C s 188 9.770469 7 C s 362 -7.206411 13 C s 191 4.623925 7 C pz 271 3.983359 10 C s 45 3.869967 2 C py 420 3.626003 15 F s 103 3.568238 4 C py Vector 131 Occ=0.000000D+00 E= 4.054499D-01 MO Center= 8.2D-02, -5.9D-01, 8.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.088036 7 C s 43 -15.953601 2 C s 189 -12.452529 7 C px 101 -10.621644 4 C s 103 8.963157 4 C py 102 -8.307561 4 C px 278 -4.265664 10 C pz 97 3.670772 4 C s 190 -3.509730 7 C py 362 -3.011285 13 C s Vector 132 Occ=0.000000D+00 E= 4.090295D-01 MO Center= -5.5D-02, 2.1D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.084946 7 C s 275 -28.695232 10 C s 278 12.289623 10 C pz 190 8.853546 7 C py 191 8.161739 7 C pz 189 6.492521 7 C px 101 -6.173935 4 C s 43 4.687067 2 C s 104 -4.225615 4 C pz 276 3.723284 10 C px Vector 133 Occ=0.000000D+00 E= 4.136442D-01 MO Center= -4.2D-02, 2.5D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.746556 10 C s 188 -16.700729 7 C s 362 -16.431864 13 C s 43 -9.228822 2 C s 191 -6.165357 7 C pz 278 5.137582 10 C pz 271 4.694847 10 C s 101 4.139819 4 C s 277 -3.923223 10 C py 14 3.294483 1 F s Vector 134 Occ=0.000000D+00 E= 4.183767D-01 MO Center= 2.8D-01, 1.5D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.557257 4 C s 188 -34.905208 7 C s 43 -18.219859 2 C s 362 9.564697 13 C s 189 8.833879 7 C px 275 -7.854755 10 C s 103 6.373737 4 C py 102 6.299777 4 C px 278 -5.003717 10 C pz 190 -4.725478 7 C py Vector 135 Occ=0.000000D+00 E= 4.225888D-01 MO Center= 3.8D-01, -2.7D-01, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.441309 7 C s 101 -20.409911 4 C s 275 -18.415876 10 C s 43 11.604676 2 C s 271 6.238768 10 C s 190 4.794883 7 C py 358 -4.068004 13 C s 103 -3.892971 4 C py 276 3.842436 10 C px 362 3.791082 13 C s Vector 136 Occ=0.000000D+00 E= 4.301954D-01 MO Center= 2.0D-01, -5.2D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.118843 7 C s 275 -22.206724 10 C s 101 -18.380755 4 C s 276 5.804263 10 C px 102 -5.409943 4 C px 97 4.887347 4 C s 449 4.512439 16 F s 278 4.233965 10 C pz 191 3.702104 7 C pz 189 -3.061942 7 C px Vector 137 Occ=0.000000D+00 E= 4.395745D-01 MO Center= -3.0D-01, -3.1D-01, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.242200 4 C s 43 -16.477142 2 C s 188 -13.492500 7 C s 275 -13.526820 10 C s 362 11.831016 13 C s 103 7.576491 4 C py 278 -3.731796 10 C pz 45 3.633501 2 C py 184 3.583546 7 C s 97 -3.462878 4 C s Vector 138 Occ=0.000000D+00 E= 4.426996D-01 MO Center= 3.2D-01, -3.8D-01, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -55.594822 10 C s 188 55.211720 7 C s 362 39.771831 13 C s 101 -25.024538 4 C s 43 -15.185360 2 C s 102 -12.127996 4 C px 189 -10.479981 7 C px 365 -9.250303 13 C pz 278 -8.721890 10 C pz 276 8.461107 10 C px Vector 139 Occ=0.000000D+00 E= 4.527489D-01 MO Center= 2.6D-01, -2.5D-02, 9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.779146 10 C s 188 -18.775411 7 C s 362 -17.575382 13 C s 101 -17.356491 4 C s 43 9.964421 2 C s 191 -7.701299 7 C pz 189 -5.057616 7 C px 276 -4.736938 10 C px 277 -4.695012 10 C py 365 4.026233 13 C pz Vector 140 Occ=0.000000D+00 E= 4.597526D-01 MO Center= 3.7D-01, 3.0D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.923415 10 C s 188 -23.805354 7 C s 189 -11.262144 7 C px 191 -10.977343 7 C pz 43 -10.786692 2 C s 101 -8.095782 4 C s 276 -7.363915 10 C px 278 -7.188646 10 C pz 102 -6.818965 4 C px 362 -5.999120 13 C s Vector 141 Occ=0.000000D+00 E= 4.701896D-01 MO Center= 6.6D-02, -1.9D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 47.481923 10 C s 188 -27.477812 7 C s 101 24.815792 4 C s 362 -21.023496 13 C s 43 -12.496676 2 C s 184 -10.117852 7 C s 276 -7.377196 10 C px 333 -5.123244 12 F s 365 4.961036 13 C pz 191 -4.582022 7 C pz Vector 142 Occ=0.000000D+00 E= 4.786668D-01 MO Center= -3.2D-02, -6.2D-02, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.092181 7 C s 101 -31.234214 4 C s 362 -18.654029 13 C s 184 11.735495 7 C s 97 -11.032710 4 C s 275 10.659863 10 C s 278 8.745932 10 C pz 102 -6.885069 4 C px 246 -6.808613 9 F s 217 -5.380520 8 F s Vector 143 Occ=0.000000D+00 E= 4.851105D-01 MO Center= 2.7D-01, -1.9D-01, -8.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.061469 2 C s 362 -10.325015 13 C s 101 -6.936579 4 C s 278 5.254978 10 C pz 103 -5.128825 4 C py 275 4.775469 10 C s 189 4.367079 7 C px 190 3.517475 7 C py 102 3.290620 4 C px 304 3.153331 11 F s Vector 144 Occ=0.000000D+00 E= 5.042466D-01 MO Center= -1.8D-01, 3.9D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 36.733363 4 C s 43 -27.337184 2 C s 362 -12.025283 13 C s 275 9.529459 10 C s 103 6.890868 4 C py 184 -6.604138 7 C s 39 -5.912064 2 C s 97 -5.523452 4 C s 45 5.479234 2 C py 271 -4.683504 10 C s Vector 145 Occ=0.000000D+00 E= 5.063603D-01 MO Center= -3.1D-01, 2.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 39.586657 10 C s 101 33.763701 4 C s 362 -21.183454 13 C s 188 -19.276811 7 C s 43 -18.264581 2 C s 97 8.016727 4 C s 130 -6.924088 5 F s 333 -6.769127 12 F s 276 -6.440653 10 C px 103 5.767561 4 C py Vector 146 Occ=0.000000D+00 E= 5.221484D-01 MO Center= 2.9D-01, -2.2D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.579570 7 C s 362 -18.402887 13 C s 101 -18.031051 4 C s 271 -17.909941 10 C s 97 -7.538872 4 C s 278 7.472052 10 C pz 102 -6.653207 4 C px 217 -6.394358 8 F s 189 -6.325572 7 C px 190 6.334447 7 C py Vector 147 Occ=0.000000D+00 E= 5.354215D-01 MO Center= 6.0D-02, 3.9D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.126747 4 C s 271 13.391528 10 C s 184 -9.806261 7 C s 43 -7.731718 2 C s 358 -7.483376 13 C s 39 -6.266706 2 C s 275 -5.861112 10 C s 333 -4.707075 12 F s 103 4.568863 4 C py 130 -4.313644 5 F s Vector 148 Occ=0.000000D+00 E= 5.495259D-01 MO Center= -1.1D+00, 2.9D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 61.100846 4 C s 43 -38.280589 2 C s 275 -20.285345 10 C s 358 11.074874 13 C s 103 10.981004 4 C py 39 -10.585553 2 C s 45 7.271440 2 C py 189 6.487382 7 C px 191 5.798269 7 C pz 188 -5.382830 7 C s Vector 149 Occ=0.000000D+00 E= 5.643546D-01 MO Center= -7.1D-01, 4.6D-01, -4.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.922048 7 C s 97 8.516290 4 C s 101 8.412492 4 C s 358 -8.351111 13 C s 274 6.615187 10 C pz 43 -5.528484 2 C s 42 4.025317 2 C pz 14 -3.768550 1 F s 39 -3.326694 2 C s 361 3.080847 13 C pz Vector 150 Occ=0.000000D+00 E= 5.699007D-01 MO Center= -6.3D-01, 4.6D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.356068 10 C s 188 -10.332149 7 C s 358 -10.320567 13 C s 362 -8.894916 13 C s 97 6.421153 4 C s 449 4.430879 16 F s 271 4.336966 10 C s 39 4.097225 2 C s 40 3.350487 2 C px 467 3.361570 17 H s Vector 151 Occ=0.000000D+00 E= 5.907469D-01 MO Center= -1.1D+00, 1.4D-01, -6.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.644018 4 C s 43 -10.319929 2 C s 39 7.825734 2 C s 97 -6.510099 4 C s 275 -5.252224 10 C s 358 -4.977851 13 C s 188 -4.672506 7 C s 184 -4.173926 7 C s 98 3.562419 4 C px 102 3.339789 4 C px Vector 152 Occ=0.000000D+00 E= 6.129038D-01 MO Center= -1.1D+00, 6.0D-01, -8.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.236327 7 C s 184 -14.582170 7 C s 362 -9.514552 13 C s 43 -9.313255 2 C s 39 -9.231214 2 C s 275 7.248557 10 C s 271 5.419607 10 C s 41 -5.188754 2 C py 98 5.077447 4 C px 333 -4.803158 12 F s Vector 153 Occ=0.000000D+00 E= 6.256369D-01 MO Center= -1.5D-01, -1.6D-03, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.485444 4 C s 184 -10.792765 7 C s 358 -8.245312 13 C s 101 7.035598 4 C s 275 -6.991625 10 C s 39 5.217621 2 C s 185 5.070492 7 C px 98 5.012292 4 C px 391 5.003735 14 F s 93 -4.442918 4 C s Vector 154 Occ=0.000000D+00 E= 6.311574D-01 MO Center= -3.7D-02, 1.5D-01, 6.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.926910 10 C s 275 15.666025 10 C s 188 -13.809628 7 C s 184 -12.533540 7 C s 358 10.486802 13 C s 101 5.187555 4 C s 449 -4.993912 16 F s 361 4.670642 13 C pz 420 -4.682712 15 F s 191 -4.223922 7 C pz Vector 155 Occ=0.000000D+00 E= 6.397908D-01 MO Center= 2.3D-01, -3.2D-01, 7.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.772434 13 C s 39 9.041772 2 C s 99 -4.676897 4 C py 362 4.500434 13 C s 41 -4.011043 2 C py 354 -4.014741 13 C s 101 -3.908334 4 C s 420 -3.451838 15 F s 274 3.362572 10 C pz 98 3.302369 4 C px Vector 156 Occ=0.000000D+00 E= 6.461388D-01 MO Center= 2.8D-01, -1.7D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.966258 13 C s 275 14.100786 10 C s 97 11.384590 4 C s 184 -9.970279 7 C s 101 -9.359271 4 C s 362 -7.327440 13 C s 274 -6.243768 10 C pz 271 -5.121263 10 C s 391 -4.890473 14 F s 354 -4.823866 13 C s Vector 157 Occ=0.000000D+00 E= 6.612381D-01 MO Center= -3.1D-02, -4.4D-01, -2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.859999 7 C s 188 10.233399 7 C s 130 -4.652929 5 F s 180 -4.316358 7 C s 271 -3.994516 10 C s 361 -3.814050 13 C pz 246 -3.786803 9 F s 43 -3.688933 2 C s 189 -3.373176 7 C px 72 3.297052 3 F s Vector 158 Occ=0.000000D+00 E= 6.723618D-01 MO Center= 5.6D-01, -3.2D-02, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.784566 7 C s 275 13.645346 10 C s 188 -11.014986 7 C s 358 8.082523 13 C s 97 -7.211694 4 C s 246 -6.139868 9 F s 101 5.824465 4 C s 362 -5.202431 13 C s 180 -4.851033 7 C s 217 -4.138076 8 F s Vector 159 Occ=0.000000D+00 E= 6.786533D-01 MO Center= -5.7D-01, 2.3D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.233926 10 C s 39 17.239512 2 C s 101 -12.009526 4 C s 97 -10.747740 4 C s 188 8.448515 7 C s 358 -8.345349 13 C s 43 6.007754 2 C s 304 -5.782360 11 F s 14 -5.560719 1 F s 267 -5.017656 10 C s Vector 160 Occ=0.000000D+00 E= 6.892739D-01 MO Center= -2.3D-01, 4.6D-01, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.527685 4 C s 39 17.198654 2 C s 275 12.228260 10 C s 358 12.096618 13 C s 362 -10.187902 13 C s 43 -10.029925 2 C s 184 8.902430 7 C s 271 -7.047151 10 C s 72 -6.753326 3 F s 217 -5.032905 8 F s Vector 161 Occ=0.000000D+00 E= 6.957460D-01 MO Center= -1.3D-01, -1.1D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.931554 7 C s 97 20.484676 4 C s 271 17.613760 10 C s 101 -16.910124 4 C s 184 -12.284884 7 C s 39 -9.573729 2 C s 362 -8.123812 13 C s 333 -7.579592 12 F s 304 -7.194481 11 F s 267 -5.089261 10 C s Vector 162 Occ=0.000000D+00 E= 7.123196D-01 MO Center= 2.0D-01, 9.5D-02, -5.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.621553 13 C s 271 -19.071598 10 C s 101 -16.208923 4 C s 43 11.762897 2 C s 97 -10.626262 4 C s 188 -6.808806 7 C s 275 6.366268 10 C s 159 6.294868 6 F s 420 -5.209669 15 F s 354 -5.133756 13 C s Vector 163 Occ=0.000000D+00 E= 7.292570D-01 MO Center= 4.5D-01, -1.4D-01, 3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.014350 10 C s 188 -14.372556 7 C s 271 -14.156307 10 C s 97 12.283334 4 C s 362 -9.934549 13 C s 184 8.019178 7 C s 39 -7.576394 2 C s 333 5.841966 12 F s 276 -4.525741 10 C px 360 -3.892990 13 C py Vector 164 Occ=0.000000D+00 E= 7.481350D-01 MO Center= 2.5D-01, -3.1D-01, 5.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.031221 10 C s 188 21.358875 7 C s 97 13.401948 4 C s 184 -12.194775 7 C s 101 -10.408841 4 C s 271 -10.304672 10 C s 43 7.149227 2 C s 39 7.060857 2 C s 130 -5.794682 5 F s 360 5.319584 13 C py Vector 165 Occ=0.000000D+00 E= 7.697823D-01 MO Center= -1.6D-01, 1.0D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.676392 7 C s 39 -16.670456 2 C s 275 9.037370 10 C s 358 -9.071101 13 C s 188 -8.895177 7 C s 101 8.379640 4 C s 180 -6.311321 7 C s 217 -5.327151 8 F s 35 4.437135 2 C s 246 -4.391041 9 F s Vector 166 Occ=0.000000D+00 E= 7.842996D-01 MO Center= -8.9D-01, 3.2D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.586711 13 C s 39 -14.199130 2 C s 275 -11.976538 10 C s 188 9.480291 7 C s 97 9.383194 4 C s 271 -8.007707 10 C s 14 6.652881 1 F s 362 6.603401 13 C s 217 4.975744 8 F s 130 -4.493714 5 F s Vector 167 Occ=0.000000D+00 E= 7.966648D-01 MO Center= -1.7D-01, 1.3D-01, -8.7D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.518490 4 C s 39 -20.294324 2 C s 358 15.919702 13 C s 271 -14.909396 10 C s 184 -12.050432 7 C s 101 9.720300 4 C s 43 -8.880986 2 C s 275 8.246984 10 C s 93 -5.817198 4 C s 449 -5.105479 16 F s Vector 168 Occ=0.000000D+00 E= 8.032164D-01 MO Center= 5.6D-01, -5.9D-02, 4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.725003 10 C s 358 -8.932609 13 C s 97 -6.209861 4 C s 275 -6.179489 10 C s 39 -5.157948 2 C s 273 -4.715214 10 C py 359 -4.221805 13 C px 449 -3.962593 16 F s 184 -3.932606 7 C s 420 3.503026 15 F s Vector 169 Occ=0.000000D+00 E= 8.164445D-01 MO Center= -1.6D-01, -2.6D-01, -5.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 25.160645 10 C s 184 -19.681364 7 C s 39 13.405076 2 C s 101 12.215918 4 C s 358 -9.627799 13 C s 43 -7.938937 2 C s 187 -5.124839 7 C pz 267 -5.061352 10 C s 99 -4.818274 4 C py 159 -4.771106 6 F s Vector 170 Occ=0.000000D+00 E= 8.876208D-01 MO Center= -3.4D-01, 1.1D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.489228 4 C s 275 -6.371921 10 C s 185 -4.120129 7 C px 188 -3.579085 7 C s 358 -3.421735 13 C s 130 -3.094959 5 F s 98 -3.075517 4 C px 189 3.032536 7 C px 102 2.822223 4 C px 43 -2.508493 2 C s Vector 171 Occ=0.000000D+00 E= 9.110017D-01 MO Center= -2.3D-01, 1.0D-01, -8.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -8.694516 10 C s 97 8.628216 4 C s 186 6.919973 7 C py 100 5.833097 4 C pz 130 -4.183639 5 F s 273 -4.171138 10 C py 246 -4.004505 9 F s 101 3.751006 4 C s 184 3.398377 7 C s 39 -3.346083 2 C s Vector 172 Occ=0.000000D+00 E= 9.745413D-01 MO Center= -8.3D-01, 4.1D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.438340 2 C s 271 7.566947 10 C s 358 -4.487643 13 C s 275 4.289958 10 C s 40 4.133692 2 C px 184 -3.516947 7 C s 362 -3.121813 13 C s 101 3.037919 4 C s 333 -2.701129 12 F s 98 -2.592304 4 C px Vector 173 Occ=0.000000D+00 E= 9.824032D-01 MO Center= -3.2D-01, 1.1D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.313435 10 C s 358 4.487118 13 C s 362 -4.410790 13 C s 188 -3.676885 7 C s 273 3.586986 10 C py 39 3.499247 2 C s 360 -3.275142 13 C py 304 3.246915 11 F s 186 -3.172442 7 C py 98 -3.015945 4 C px Vector 174 Occ=0.000000D+00 E= 9.980955D-01 MO Center= -9.2D-01, 3.3D-01, -7.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.307889 10 C s 362 -6.463092 13 C s 188 -5.669740 7 C s 101 5.483090 4 C s 100 4.237673 4 C pz 159 3.573663 6 F s 186 -3.383899 7 C py 187 -2.854430 7 C pz 42 -2.273190 2 C pz 43 -2.149512 2 C s Vector 175 Occ=0.000000D+00 E= 1.022963D+00 MO Center= -1.0D-01, -5.7D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.420497 4 C s 39 7.150255 2 C s 362 -6.129794 13 C s 188 5.842088 7 C s 184 5.018279 7 C s 275 4.992870 10 C s 358 -4.936279 13 C s 101 -4.215798 4 C s 99 -3.914040 4 C py 272 -3.197923 10 C px Vector 176 Occ=0.000000D+00 E= 1.030515D+00 MO Center= -1.8D-01, 2.4D-01, 7.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.617762 7 C s 184 5.566261 7 C s 272 5.328048 10 C px 101 -5.036363 4 C s 189 -3.468553 7 C px 185 -3.449131 7 C px 362 -3.259991 13 C s 333 -2.975973 12 F s 304 -2.786678 11 F s 359 -2.758811 13 C px Vector 177 Occ=0.000000D+00 E= 1.055943D+00 MO Center= 3.3D-02, -5.4D-02, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.155817 2 C s 101 -5.697353 4 C s 185 -4.344193 7 C px 186 -3.687909 7 C py 246 3.629610 9 F s 274 -3.613924 10 C pz 420 -3.567584 15 F s 359 3.286048 13 C px 360 3.214880 13 C py 98 -2.685274 4 C px Vector 178 Occ=0.000000D+00 E= 1.085218D+00 MO Center= -7.8D-01, 3.8D-01, -4.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.369830 4 C s 188 -12.249831 7 C s 184 -8.431131 7 C s 97 6.002114 4 C s 100 5.005580 4 C pz 43 -4.939896 2 C s 39 -4.332527 2 C s 273 4.179856 10 C py 362 3.954420 13 C s 42 -3.726671 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113703D+00 MO Center= -4.0D-01, 9.4D-02, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.497066 7 C s 271 -8.369438 10 C s 275 -5.037629 10 C s 188 4.916465 7 C s 358 4.884896 13 C s 272 3.668344 10 C px 449 -3.677854 16 F s 97 -3.380670 4 C s 359 -3.337819 13 C px 360 3.084929 13 C py Vector 180 Occ=0.000000D+00 E= 1.132039D+00 MO Center= -2.0D-02, 7.7D-02, 6.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.121394 4 C s 275 -8.893104 10 C s 97 8.480066 4 C s 271 -8.194475 10 C s 43 -4.741086 2 C s 39 -4.688553 2 C s 186 -3.731548 7 C py 187 3.743899 7 C pz 272 3.497607 10 C px 99 3.421293 4 C py Vector 181 Occ=0.000000D+00 E= 1.143356D+00 MO Center= -5.1D-01, 1.5D-01, -2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.362697 2 C s 43 4.014311 2 C s 187 3.735619 7 C pz 97 -3.618564 4 C s 42 -3.379077 2 C pz 360 -2.988398 13 C py 101 -2.937086 4 C s 72 -2.835452 3 F s 246 2.822951 9 F s 362 2.745002 13 C s Vector 182 Occ=0.000000D+00 E= 1.177656D+00 MO Center= -6.7D-01, 2.8D-01, -2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.918651 7 C s 271 -8.298987 10 C s 358 5.090535 13 C s 272 3.599729 10 C px 361 -3.604112 13 C pz 14 3.501393 1 F s 184 3.321947 7 C s 275 -3.263291 10 C s 42 -2.711167 2 C pz 185 -2.302283 7 C px Vector 183 Occ=0.000000D+00 E= 1.186786D+00 MO Center= -8.7D-01, 4.4D-01, -3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.240641 4 C s 188 -8.920437 7 C s 271 8.364695 10 C s 184 -6.597070 7 C s 358 -4.687586 13 C s 97 3.692343 4 C s 42 -3.628080 2 C pz 275 3.504574 10 C s 361 3.513769 13 C pz 43 -3.250526 2 C s Vector 184 Occ=0.000000D+00 E= 1.205982D+00 MO Center= -2.6D-01, 2.2D-01, 3.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.851269 7 C s 97 -3.981400 4 C s 101 3.876623 4 C s 39 3.742798 2 C s 41 -3.645814 2 C py 43 -3.148620 2 C s 275 2.310199 10 C s 99 -2.198386 4 C py 185 2.180903 7 C px 14 2.103422 1 F s Vector 185 Occ=0.000000D+00 E= 1.220089D+00 MO Center= -5.0D-01, 2.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.629680 10 C s 41 -4.927128 2 C py 39 4.019259 2 C s 98 4.017409 4 C px 184 -3.772520 7 C s 186 -2.343067 7 C py 99 -2.208024 4 C py 10 2.068220 1 F s 359 -2.058803 13 C px 275 -1.944594 10 C s Vector 186 Occ=0.000000D+00 E= 1.247151D+00 MO Center= -6.1D-02, -7.0D-02, 3.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.173448 13 C s 361 -6.372471 13 C pz 271 -6.082500 10 C s 39 5.276151 2 C s 101 -5.244973 4 C s 274 -4.656355 10 C pz 43 4.344459 2 C s 188 3.081121 7 C s 97 2.976257 4 C s 99 -2.918565 4 C py Vector 187 Occ=0.000000D+00 E= 1.256215D+00 MO Center= 2.3D-01, 1.7D-01, 4.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.429602 13 C s 271 -3.964119 10 C s 449 -3.072513 16 F s 72 -2.610736 3 F s 101 -2.429324 4 C s 275 2.430483 10 C s 130 2.180885 5 F s 360 2.085963 13 C py 98 2.068561 4 C px 304 1.891445 11 F s Vector 188 Occ=0.000000D+00 E= 1.258709D+00 MO Center= -1.4D-02, 3.5D-02, 8.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.717433 4 C s 39 -4.922171 2 C s 184 -4.786206 7 C s 188 4.552978 7 C s 333 -2.977027 12 F s 391 2.640742 14 F s 180 2.606102 7 C s 275 -2.504100 10 C s 14 2.478317 1 F s 273 2.449509 10 C py Vector 189 Occ=0.000000D+00 E= 1.265126D+00 MO Center= 6.4D-02, 1.7D-01, -1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.411002 7 C s 271 -12.822446 10 C s 97 -7.460517 4 C s 267 4.486615 10 C s 180 -3.385864 7 C s 288 3.387416 10 C dyy 272 3.216326 10 C px 14 3.097662 1 F s 285 3.073331 10 C dxx 290 2.822159 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286106D+00 MO Center= 7.7D-02, -1.8D-01, -4.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.056885 7 C s 43 -3.688836 2 C s 188 3.432998 7 C s 271 -3.310980 10 C s 97 -3.176694 4 C s 180 -2.615701 7 C s 39 2.415741 2 C s 101 2.283764 4 C s 242 2.278815 9 F s 159 2.224556 6 F s Vector 191 Occ=0.000000D+00 E= 1.299041D+00 MO Center= 1.1D-02, 2.0D-01, -5.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.539535 2 C s 275 -5.725691 10 C s 101 -5.038114 4 C s 184 4.268429 7 C s 362 2.295659 13 C s 103 -2.239270 4 C py 72 -2.220909 3 F s 130 2.215165 5 F s 97 -2.191216 4 C s 420 -2.197861 15 F s Vector 192 Occ=0.000000D+00 E= 1.299200D+00 MO Center= 4.1D-01, -2.7D-01, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.029762 10 C s 101 8.607438 4 C s 362 -7.018695 13 C s 43 -5.056553 2 C s 188 -4.480125 7 C s 97 -4.195198 4 C s 217 -2.195292 8 F s 276 -2.124969 10 C px 365 1.900686 13 C pz 186 -1.790773 7 C py Vector 193 Occ=0.000000D+00 E= 1.310400D+00 MO Center= 3.5D-01, -5.9D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.064778 13 C s 184 -3.700280 7 C s 97 3.652699 4 C s 391 2.843411 14 F s 275 2.520479 10 C s 362 -2.452844 13 C s 203 2.104749 7 C dzz 273 2.076157 10 C py 180 1.946543 7 C s 246 -1.764982 9 F s Vector 194 Occ=0.000000D+00 E= 1.313151D+00 MO Center= 2.3D-01, -2.0D-01, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.889587 10 C s 185 3.749574 7 C px 362 -3.133738 13 C s 98 3.029188 4 C px 271 -3.036041 10 C s 188 2.572724 7 C s 101 -2.340086 4 C s 272 2.326557 10 C px 387 2.264209 14 F s 126 1.952329 5 F s Vector 195 Occ=0.000000D+00 E= 1.314195D+00 MO Center= 2.5D-02, -1.4D-02, 2.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.462862 10 C s 275 -4.194799 10 C s 362 4.029457 13 C s 329 -3.398357 12 F s 97 -2.844851 4 C s 358 -2.379822 13 C s 188 -2.057487 7 C s 361 1.879594 13 C pz 274 1.856261 10 C pz 43 1.812160 2 C s Vector 196 Occ=0.000000D+00 E= 1.322199D+00 MO Center= -2.6D-01, 4.8D-02, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.979066 7 C s 184 6.644740 7 C s 275 4.023636 10 C s 39 -3.026081 2 C s 68 -2.954194 3 F s 98 -2.887193 4 C px 185 -2.779895 7 C px 271 2.715699 10 C s 217 2.506251 8 F s 101 -2.240369 4 C s Vector 197 Occ=0.000000D+00 E= 1.332307D+00 MO Center= 7.2D-02, 2.1D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.335134 7 C s 184 -6.800047 7 C s 43 -6.247665 2 C s 39 5.440058 2 C s 362 -5.230658 13 C s 271 4.658846 10 C s 275 -3.228755 10 C s 159 -3.100747 6 F s 278 3.025144 10 C pz 101 2.452483 4 C s Vector 198 Occ=0.000000D+00 E= 1.341046D+00 MO Center= -1.1D-01, 2.8D-01, -5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.659397 4 C s 184 7.560589 7 C s 97 -6.119965 4 C s 43 -5.139095 2 C s 358 -4.692335 13 C s 39 3.997016 2 C s 155 -2.172008 6 F s 10 2.150831 1 F s 217 -2.109967 8 F s 68 -2.049272 3 F s Vector 199 Occ=0.000000D+00 E= 1.343173D+00 MO Center= -2.0D-01, 5.2D-02, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.189156 4 C s 43 -9.760430 2 C s 362 8.163424 13 C s 275 -7.166347 10 C s 97 5.244189 4 C s 188 -5.163145 7 C s 278 -3.201189 10 C pz 14 2.919730 1 F s 39 -2.791288 2 C s 155 2.690330 6 F s Vector 200 Occ=0.000000D+00 E= 1.349043D+00 MO Center= -6.5D-01, -9.2D-02, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.789436 4 C s 275 -6.483696 10 C s 271 5.738450 10 C s 97 -4.846365 4 C s 445 -3.811221 16 F s 43 -3.606668 2 C s 39 2.596822 2 C s 184 2.551082 7 C s 362 2.326270 13 C s 185 -2.237270 7 C px Vector 201 Occ=0.000000D+00 E= 1.355896D+00 MO Center= 2.3D-01, -9.7D-02, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.770126 7 C s 184 -7.115900 7 C s 271 7.080710 10 C s 275 -6.234949 10 C s 274 -3.794694 10 C pz 187 -3.393027 7 C pz 97 3.103137 4 C s 246 -2.885212 9 F s 273 -2.551504 10 C py 362 -2.544216 13 C s Vector 202 Occ=0.000000D+00 E= 1.356878D+00 MO Center= 3.5D-02, -5.4D-02, 1.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.508972 4 C s 358 5.038072 13 C s 362 3.989693 13 C s 43 -3.969619 2 C s 271 -3.936420 10 C s 275 -3.707266 10 C s 184 -2.730676 7 C s 188 1.939445 7 C s 242 -1.869685 9 F s 68 -1.777304 3 F s Vector 203 Occ=0.000000D+00 E= 1.364057D+00 MO Center= 1.7D-01, -1.6D-01, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -12.949078 13 C s 275 12.033281 10 C s 43 6.593008 2 C s 213 3.539603 8 F s 278 3.401592 10 C pz 391 3.414249 14 F s 217 -3.111898 8 F s 365 3.040668 13 C pz 126 -2.923147 5 F s 188 -2.673927 7 C s Vector 204 Occ=0.000000D+00 E= 1.369904D+00 MO Center= -4.6D-02, 7.2D-02, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.078992 4 C s 43 -11.748364 2 C s 97 -5.596462 4 C s 275 4.488726 10 C s 188 -3.692421 7 C s 103 3.358156 4 C py 362 -2.882144 13 C s 45 2.421353 2 C py 93 2.248539 4 C s 274 -2.111744 10 C pz Vector 205 Occ=0.000000D+00 E= 1.382477D+00 MO Center= 3.6D-02, -2.2D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.440923 10 C s 43 -8.384343 2 C s 271 -4.332206 10 C s 189 -3.038679 7 C px 97 2.995266 4 C s 184 2.967379 7 C s 102 -2.923707 4 C px 358 2.869795 13 C s 103 2.708155 4 C py 278 -2.413050 10 C pz Vector 206 Occ=0.000000D+00 E= 1.386280D+00 MO Center= 1.5D-01, -1.2D-01, 5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.850518 4 C s 275 -7.970904 10 C s 43 -4.168261 2 C s 358 3.594363 13 C s 362 3.570618 13 C s 188 -3.470898 7 C s 189 2.723814 7 C px 97 -2.529282 4 C s 10 2.458595 1 F s 42 -2.325112 2 C pz Vector 207 Occ=0.000000D+00 E= 1.389599D+00 MO Center= -1.8D-01, 3.4D-01, -6.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.276219 4 C s 188 -7.240434 7 C s 362 -6.583000 13 C s 184 5.094448 7 C s 189 3.775305 7 C px 278 3.018258 10 C pz 242 -2.830702 9 F s 72 -2.737739 3 F s 271 -2.734367 10 C s 43 -2.152574 2 C s Vector 208 Occ=0.000000D+00 E= 1.392681D+00 MO Center= 2.1D-01, 4.2D-01, -5.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.326740 10 C s 188 12.718529 7 C s 43 -6.154355 2 C s 362 6.041486 13 C s 39 -5.798150 2 C s 271 -5.080229 10 C s 300 -3.290659 11 F s 358 3.059832 13 C s 14 3.011539 1 F s 102 -2.641682 4 C px Vector 209 Occ=0.000000D+00 E= 1.394599D+00 MO Center= 3.4D-01, -6.5D-02, 9.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.959076 7 C s 275 -15.116925 10 C s 101 -7.909103 4 C s 271 6.182169 10 C s 358 -3.360264 13 C s 191 3.091818 7 C pz 300 -2.988895 11 F s 102 -2.793261 4 C px 184 2.620816 7 C s 274 2.520267 10 C pz Vector 210 Occ=0.000000D+00 E= 1.409738D+00 MO Center= -2.7D-01, 6.8D-01, -5.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.309638 4 C s 275 -7.793289 10 C s 189 5.959449 7 C px 188 -5.763067 7 C s 184 -5.486406 7 C s 43 -5.008284 2 C s 102 4.164710 4 C px 39 2.799305 2 C s 277 2.555919 10 C py 191 2.218902 7 C pz Vector 211 Occ=0.000000D+00 E= 1.414920D+00 MO Center= -2.9D-01, 6.5D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.150131 4 C s 275 -11.455242 10 C s 39 -8.126340 2 C s 362 6.261316 13 C s 416 4.223809 15 F s 184 -4.073723 7 C s 188 -3.591668 7 C s 189 3.449239 7 C px 159 -3.403612 6 F s 10 2.839013 1 F s Vector 212 Occ=0.000000D+00 E= 1.422696D+00 MO Center= 1.5D-01, -1.2D-01, 5.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.809115 10 C s 188 -9.090035 7 C s 362 -7.737172 13 C s 358 5.216016 13 C s 97 4.991142 4 C s 271 -4.017508 10 C s 101 -3.315043 4 C s 191 -3.171432 7 C pz 39 -3.052817 2 C s 43 2.436530 2 C s Vector 213 Occ=0.000000D+00 E= 1.428902D+00 MO Center= 8.2D-02, -5.7D-02, 6.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.914563 7 C s 275 -7.785520 10 C s 271 -6.933957 10 C s 278 6.796244 10 C pz 101 -6.401267 4 C s 362 -6.408710 13 C s 358 5.044376 13 C s 43 3.595247 2 C s 190 3.577630 7 C py 242 3.320426 9 F s Vector 214 Occ=0.000000D+00 E= 1.432376D+00 MO Center= 8.5D-02, -4.8D-01, -1.6D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.493613 7 C s 275 -19.006227 10 C s 101 -16.769469 4 C s 102 -5.872110 4 C px 189 -4.983906 7 C px 191 3.868942 7 C pz 362 3.727834 13 C s 276 3.688153 10 C px 39 -3.511409 2 C s 184 -3.429961 7 C s Vector 215 Occ=0.000000D+00 E= 1.433309D+00 MO Center= -5.8D-01, 2.1D-01, -4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.301813 7 C s 275 -21.708438 10 C s 101 -10.448092 4 C s 362 7.040064 13 C s 43 6.108714 2 C s 191 3.947350 7 C pz 277 2.957227 10 C py 467 -2.884379 17 H s 358 -2.713191 13 C s 246 -2.498174 9 F s Vector 216 Occ=0.000000D+00 E= 1.436015D+00 MO Center= 4.1D-01, -2.8D-01, -9.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.659988 7 C s 101 -12.882777 4 C s 97 6.049345 4 C s 275 -5.263131 10 C s 358 -4.515522 13 C s 43 4.348369 2 C s 271 -2.670492 10 C s 41 2.451882 2 C py 361 -2.177193 13 C pz 99 2.046393 4 C py Vector 217 Occ=0.000000D+00 E= 1.454744D+00 MO Center= 2.8D-01, 1.3D-02, 6.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.171249 4 C s 39 -6.287249 2 C s 43 -5.172725 2 C s 271 -4.515162 10 C s 188 -4.293619 7 C s 387 -3.108422 14 F s 362 -2.809805 13 C s 103 2.591413 4 C py 72 2.539465 3 F s 275 2.489091 10 C s Vector 218 Occ=0.000000D+00 E= 1.460203D+00 MO Center= 2.2D-01, 2.4D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.442231 7 C s 101 11.563204 4 C s 39 -5.359451 2 C s 275 -4.527044 10 C s 97 4.489694 4 C s 362 4.046084 13 C s 189 3.297998 7 C px 102 3.047698 4 C px 445 2.603946 16 F s 35 2.193584 2 C s Vector 219 Occ=0.000000D+00 E= 1.473888D+00 MO Center= -5.1D-01, 1.8D-01, 1.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.724187 2 C s 188 -9.084586 7 C s 362 8.196002 13 C s 271 4.496486 10 C s 358 4.242045 13 C s 275 -4.162579 10 C s 101 -3.972914 4 C s 184 3.336811 7 C s 39 2.900439 2 C s 98 -2.908192 4 C px Vector 220 Occ=0.000000D+00 E= 1.477278D+00 MO Center= -1.5D-01, 2.1D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.384110 10 C s 362 -11.502407 13 C s 101 7.930134 4 C s 184 -6.751195 7 C s 130 -4.720026 5 F s 97 4.549085 4 C s 271 -3.973171 10 C s 126 3.169011 5 F s 159 -3.050827 6 F s 333 -3.052536 12 F s Vector 221 Occ=0.000000D+00 E= 1.484042D+00 MO Center= -6.9D-03, -2.9D-01, -5.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.924646 10 C s 188 -4.323088 7 C s 97 -4.301231 4 C s 43 -3.583837 2 C s 362 3.536614 13 C s 275 3.466865 10 C s 101 3.293733 4 C s 246 2.751673 9 F s 278 -2.746112 10 C pz 274 2.656815 10 C pz Vector 222 Occ=0.000000D+00 E= 1.499938D+00 MO Center= -1.4D-01, -1.6D-01, -2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.725557 4 C s 43 -10.379758 2 C s 358 7.658493 13 C s 188 -6.356705 7 C s 39 -5.120940 2 C s 97 -4.744451 4 C s 271 4.362997 10 C s 275 -3.386265 10 C s 354 -3.140560 13 C s 273 -2.752451 10 C py Vector 223 Occ=0.000000D+00 E= 1.505243D+00 MO Center= 1.3D-01, 6.6D-02, -5.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -21.043789 10 C s 101 19.196711 4 C s 362 7.175652 13 C s 43 -5.394197 2 C s 184 4.398707 7 C s 185 -3.785157 7 C px 276 3.599301 10 C px 130 -3.573221 5 F s 304 3.545582 11 F s 333 3.389423 12 F s Vector 224 Occ=0.000000D+00 E= 1.511966D+00 MO Center= -1.3D-01, 3.5D-02, -3.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.215650 4 C s 358 12.774638 13 C s 39 10.203610 2 C s 43 -5.355608 2 C s 35 -4.425989 2 C s 130 -3.826244 5 F s 53 -3.677226 2 C dxx 72 -3.589082 3 F s 271 -3.568850 10 C s 391 -3.509919 14 F s Vector 225 Occ=0.000000D+00 E= 1.517717D+00 MO Center= -2.3D-01, -1.9D-01, -3.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.983803 4 C s 43 -7.046362 2 C s 188 5.762469 7 C s 358 -4.859838 13 C s 217 -3.402010 8 F s 184 -3.376455 7 C s 359 -3.387491 13 C px 391 3.335878 14 F s 39 2.856519 2 C s 445 -2.324870 16 F s Vector 226 Occ=0.000000D+00 E= 1.531048D+00 MO Center= 1.1D-01, -1.4D-01, -9.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.936289 10 C s 101 -8.514704 4 C s 271 5.626324 10 C s 189 -4.260444 7 C px 362 -3.706899 13 C s 273 -3.475960 10 C py 39 3.401180 2 C s 43 3.283755 2 C s 185 -2.870915 7 C px 387 2.618217 14 F s Vector 227 Occ=0.000000D+00 E= 1.538279D+00 MO Center= -2.0D-02, 4.3D-01, -1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.663564 4 C s 275 23.466759 10 C s 188 -13.907583 7 C s 43 -13.732672 2 C s 362 -12.782278 13 C s 333 -6.984412 12 F s 184 6.471336 7 C s 97 -6.123392 4 C s 358 -4.915986 13 C s 130 -4.778690 5 F s Vector 228 Occ=0.000000D+00 E= 1.546955D+00 MO Center= -1.4D-01, 1.2D-01, 1.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.622797 10 C s 358 11.954320 13 C s 362 -8.613848 13 C s 271 -7.693402 10 C s 184 5.677035 7 C s 97 4.860352 4 C s 188 -4.788582 7 C s 39 -4.180893 2 C s 333 -3.273060 12 F s 100 -3.074540 4 C pz Vector 229 Occ=0.000000D+00 E= 1.559536D+00 MO Center= 5.0D-01, -7.2D-02, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.261029 7 C s 362 -7.965732 13 C s 275 7.480829 10 C s 271 -6.064122 10 C s 43 -5.418719 2 C s 97 -2.980941 4 C s 217 -2.972438 8 F s 290 2.491877 10 C dzz 267 2.411016 10 C s 278 2.297472 10 C pz Vector 230 Occ=0.000000D+00 E= 1.577493D+00 MO Center= -1.7D-01, -8.4D-02, 9.5D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.938402 4 C s 358 -11.933432 13 C s 188 -9.959149 7 C s 271 -8.994923 10 C s 97 6.659821 4 C s 184 5.252159 7 C s 275 -5.168569 10 C s 39 4.666047 2 C s 43 -4.596334 2 C s 354 3.835094 13 C s Vector 231 Occ=0.000000D+00 E= 1.580628D+00 MO Center= -4.4D-01, 2.9D-01, -4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -15.694012 4 C s 39 14.619389 2 C s 188 10.638243 7 C s 43 8.015101 2 C s 275 5.536669 10 C s 362 -4.811022 13 C s 333 -4.665155 12 F s 35 -3.413253 2 C s 130 -3.424491 5 F s 99 -3.085473 4 C py Vector 232 Occ=0.000000D+00 E= 1.591453D+00 MO Center= 3.1D-01, -4.7D-01, -6.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.650713 7 C s 43 -7.814817 2 C s 184 7.834171 7 C s 246 -7.573023 9 F s 217 -6.620158 8 F s 362 -6.314277 13 C s 271 5.870664 10 C s 187 -4.586039 7 C pz 101 4.017658 4 C s 191 3.324713 7 C pz Vector 233 Occ=0.000000D+00 E= 1.609746D+00 MO Center= -5.8D-02, -1.2D-01, -4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -8.786321 10 C s 97 8.568586 4 C s 43 8.167642 2 C s 275 8.108986 10 C s 101 -7.751324 4 C s 358 -6.494977 13 C s 184 6.056096 7 C s 362 -5.546027 13 C s 39 3.540684 2 C s 333 3.314494 12 F s Vector 234 Occ=0.000000D+00 E= 1.616923D+00 MO Center= -2.0D-01, 1.5D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -13.784402 10 C s 101 13.612102 4 C s 358 -13.461298 13 C s 97 11.458830 4 C s 275 -10.599327 10 C s 184 8.314227 7 C s 43 -7.003396 2 C s 39 -6.298949 2 C s 333 4.840049 12 F s 267 4.102855 10 C s Vector 235 Occ=0.000000D+00 E= 1.628318D+00 MO Center= -2.6D-02, -2.6D-01, -3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.150186 7 C s 97 -15.961296 4 C s 275 12.290417 10 C s 358 -10.897643 13 C s 39 -8.673844 2 C s 188 -7.665859 7 C s 271 6.987826 10 C s 180 -5.710802 7 C s 93 4.679585 4 C s 362 -4.604809 13 C s Vector 236 Occ=0.000000D+00 E= 1.635913D+00 MO Center= 5.6D-01, -8.0D-03, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.065819 13 C s 184 14.426889 7 C s 271 -12.238700 10 C s 101 8.693326 4 C s 43 -7.231571 2 C s 275 -6.171487 10 C s 362 4.015878 13 C s 97 3.985497 4 C s 246 -3.755342 9 F s 267 3.689312 10 C s Vector 237 Occ=0.000000D+00 E= 1.659878D+00 MO Center= 2.3D-01, 1.5D-01, -9.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.637350 7 C s 188 15.541545 7 C s 101 -14.188091 4 C s 358 -11.509292 13 C s 97 -10.183069 4 C s 39 -7.640334 2 C s 275 -7.575846 10 C s 43 6.172127 2 C s 180 -4.490403 7 C s 274 4.109449 10 C pz Vector 238 Occ=0.000000D+00 E= 1.672695D+00 MO Center= 4.8D-02, -3.1D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.438316 7 C s 275 -11.178065 10 C s 271 -9.502004 10 C s 188 7.787342 7 C s 39 -7.513643 2 C s 362 6.658175 13 C s 99 4.101399 4 C py 358 -4.119562 13 C s 155 3.291257 6 F s 201 -2.862340 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.695904D+00 MO Center= 7.8D-02, 3.7D-01, -1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.805211 4 C s 39 22.516953 2 C s 271 -17.267147 10 C s 358 7.207200 13 C s 101 -6.407995 4 C s 43 6.301366 2 C s 93 5.680207 4 C s 35 -5.515193 2 C s 304 4.885213 11 F s 267 4.587671 10 C s Vector 240 Occ=0.000000D+00 E= 1.705094D+00 MO Center= -2.3D-01, -3.5D-01, 8.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -21.900714 13 C s 271 20.383206 10 C s 97 9.974096 4 C s 184 -6.852358 7 C s 39 6.057440 2 C s 275 5.244103 10 C s 354 4.844495 13 C s 267 -4.721094 10 C s 186 -3.960301 7 C py 362 -3.865662 13 C s Vector 241 Occ=0.000000D+00 E= 1.751478D+00 MO Center= -1.1D-01, 9.5D-02, -3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -21.284967 4 C s 39 20.323299 2 C s 271 14.779058 10 C s 358 -9.658101 13 C s 275 -7.534387 10 C s 101 6.753490 4 C s 35 -6.343260 2 C s 93 5.505469 4 C s 53 -4.756386 2 C dxx 184 4.408848 7 C s Vector 242 Occ=0.000000D+00 E= 1.776398D+00 MO Center= 1.1D-01, -1.2D-01, -7.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.959463 7 C s 271 -14.074122 10 C s 358 10.352009 13 C s 188 -9.609616 7 C s 97 -7.395244 4 C s 275 6.601140 10 C s 180 -5.953105 7 C s 198 -4.213796 7 C dxx 203 -3.905621 7 C dzz 267 3.776881 10 C s Vector 243 Occ=0.000000D+00 E= 1.790982D+00 MO Center= -2.5D-01, 1.8D-01, -5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.173124 4 C s 242 -4.135579 9 F s 159 -2.974240 6 F s 275 -2.846100 10 C s 155 -2.717975 6 F s 184 2.601286 7 C s 68 -2.490322 3 F s 187 -2.492614 7 C pz 329 -2.471532 12 F s 271 -2.438778 10 C s Vector 244 Occ=0.000000D+00 E= 1.850884D+00 MO Center= -5.4D-01, 6.0D-02, 3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.370275 2 C s 271 5.799854 10 C s 184 4.427288 7 C s 97 3.368951 4 C s 10 -3.184069 1 F s 445 -3.141990 16 F s 358 3.053393 13 C s 126 -3.006812 5 F s 213 -2.816198 8 F s 359 -2.680460 13 C px Vector 245 Occ=0.000000D+00 E= 1.955412D+00 MO Center= -5.0D-02, -1.5D-01, 6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.153489 7 C s 101 -5.631084 4 C s 275 -5.164078 10 C s 97 -4.888075 4 C s 39 3.432931 2 C s 184 2.584102 7 C s 43 2.285751 2 C s 358 -1.640770 13 C s 304 1.473512 11 F s 449 1.480103 16 F s Vector 246 Occ=0.000000D+00 E= 1.978548D+00 MO Center= 4.7D-01, -3.3D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.447484 4 C s 39 -3.843141 2 C s 271 3.641943 10 C s 184 -3.522800 7 C s 275 2.814269 10 C s 362 -2.000836 13 C s 188 1.509586 7 C s 43 -1.414760 2 C s 185 1.287515 7 C px 304 -1.055195 11 F s Vector 247 Occ=0.000000D+00 E= 1.991060D+00 MO Center= 2.6D-01, 1.4D-01, -3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.246563 2 C s 188 -3.191654 7 C s 97 -3.152107 4 C s 358 2.700877 13 C s 43 1.958464 2 C s 189 1.697350 7 C px 271 -1.548245 10 C s 40 1.200010 2 C px 101 1.136073 4 C s 35 -1.037917 2 C s Vector 248 Occ=0.000000D+00 E= 2.001073D+00 MO Center= 3.1D-01, 1.2D-01, 6.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.875099 4 C s 275 -3.986584 10 C s 39 -3.824210 2 C s 188 3.657834 7 C s 101 -2.792254 4 C s 358 2.437801 13 C s 14 1.904034 1 F s 273 1.523669 10 C py 362 1.527802 13 C s 271 -1.450293 10 C s Vector 249 Occ=0.000000D+00 E= 2.007949D+00 MO Center= -2.1D-01, -1.1D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.994796 10 C s 184 -3.237918 7 C s 97 2.108218 4 C s 358 -2.112148 13 C s 100 2.075061 4 C pz 43 1.725269 2 C s 275 -1.564849 10 C s 126 -1.290258 5 F s 130 -1.038940 5 F s 420 1.030038 15 F s Vector 250 Occ=0.000000D+00 E= 2.030136D+00 MO Center= -3.9D-01, 1.8D-01, -7.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.320150 4 C s 101 2.978368 4 C s 39 -2.828851 2 C s 187 -1.975789 7 C pz 184 -1.828899 7 C s 93 -1.320945 4 C s 274 -1.134749 10 C pz 188 -1.126748 7 C s 185 -1.013696 7 C px 275 -0.974733 10 C s Vector 251 Occ=0.000000D+00 E= 2.037105D+00 MO Center= 5.9D-01, -9.2D-03, 8.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.632046 7 C s 101 4.403478 4 C s 358 -3.859455 13 C s 271 3.691381 10 C s 43 -2.929463 2 C s 97 2.047680 4 C s 360 1.843998 13 C py 391 1.698954 14 F s 39 -1.398223 2 C s 273 -1.337265 10 C py Vector 252 Occ=0.000000D+00 E= 2.043494D+00 MO Center= 8.1D-01, -3.1D-01, 1.2D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.747742 2 C s 272 2.428593 10 C px 300 -2.042334 11 F s 358 1.995103 13 C s 362 1.952002 13 C s 329 -1.785273 12 F s 273 1.671049 10 C py 359 -1.633417 13 C px 184 -1.624558 7 C s 275 -1.614461 10 C s Vector 253 Occ=0.000000D+00 E= 2.054831D+00 MO Center= 2.1D-01, -9.4D-02, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.164110 7 C s 275 4.937158 10 C s 362 -4.586255 13 C s 43 -4.014475 2 C s 39 2.539463 2 C s 184 2.529869 7 C s 101 2.475749 4 C s 358 2.198691 13 C s 333 -2.100093 12 F s 130 -1.669876 5 F s Vector 254 Occ=0.000000D+00 E= 2.069776D+00 MO Center= -3.2D-01, -9.4D-03, -3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.491868 10 C s 101 -5.185921 4 C s 97 -4.788587 4 C s 362 -2.806819 13 C s 43 2.419417 2 C s 271 2.131257 10 C s 39 2.010096 2 C s 358 -1.433343 13 C s 449 1.433547 16 F s 93 1.403425 4 C s Vector 255 Occ=0.000000D+00 E= 2.072356D+00 MO Center= -5.9D-02, -4.7D-01, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.926396 4 C s 358 4.528292 13 C s 184 -4.472834 7 C s 39 4.007453 2 C s 188 -3.516338 7 C s 362 -2.460431 13 C s 274 -2.292869 10 C pz 189 1.769714 7 C px 271 -1.757702 10 C s 126 1.673641 5 F s Vector 256 Occ=0.000000D+00 E= 2.088808D+00 MO Center= 3.5D-01, 1.2D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.092450 2 C s 101 -2.449449 4 C s 97 -1.865140 4 C s 271 1.805741 10 C s 275 -1.780814 10 C s 184 -1.609455 7 C s 14 -1.421761 1 F s 242 1.420346 9 F s 99 1.311818 4 C py 159 1.292844 6 F s Vector 257 Occ=0.000000D+00 E= 2.093774D+00 MO Center= 4.6D-01, -3.9D-01, 4.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.696812 7 C s 39 -4.923734 2 C s 184 3.832018 7 C s 362 -2.578870 13 C s 358 -2.299562 13 C s 97 -2.007626 4 C s 246 -1.755189 9 F s 278 1.700128 10 C pz 275 -1.644017 10 C s 191 1.520458 7 C pz Vector 258 Occ=0.000000D+00 E= 2.102747D+00 MO Center= 6.2D-01, -9.6D-02, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.274868 10 C s 97 3.874020 4 C s 188 3.267060 7 C s 101 -2.593465 4 C s 358 2.509175 13 C s 362 -2.220803 13 C s 189 -2.011931 7 C px 43 -1.958118 2 C s 102 -1.720638 4 C px 304 -1.618265 11 F s Vector 259 Occ=0.000000D+00 E= 2.106444D+00 MO Center= -1.1D-01, 3.4D-02, 9.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.308872 7 C s 39 3.158641 2 C s 271 -3.042959 10 C s 97 2.552729 4 C s 185 1.772874 7 C px 14 -1.274558 1 F s 278 -1.253042 10 C pz 333 1.246820 12 F s 35 -1.220053 2 C s 98 1.213870 4 C px Vector 260 Occ=0.000000D+00 E= 2.114728D+00 MO Center= -2.4D-01, 1.5D-02, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.215912 7 C s 271 -6.258321 10 C s 275 -5.168190 10 C s 101 -4.878168 4 C s 184 -2.685487 7 C s 99 -2.189782 4 C py 213 2.157901 8 F s 39 2.133328 2 C s 98 1.617841 4 C px 191 1.542023 7 C pz Vector 261 Occ=0.000000D+00 E= 2.132490D+00 MO Center= -4.5D-01, -1.6D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.896024 7 C s 97 -5.032714 4 C s 39 -2.858364 2 C s 101 2.658013 4 C s 358 -2.526382 13 C s 43 -2.041128 2 C s 180 -1.678985 7 C s 300 1.582601 11 F s 246 -1.542188 9 F s 217 -1.516676 8 F s Vector 262 Occ=0.000000D+00 E= 2.148304D+00 MO Center= 3.5D-01, 3.1D-01, 1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.071101 13 C s 97 -5.132718 4 C s 184 -4.297699 7 C s 275 -3.153162 10 C s 274 -2.892942 10 C pz 185 -2.582708 7 C px 354 -2.540711 13 C s 188 2.138970 7 C s 361 -2.029548 13 C pz 101 -1.888594 4 C s Vector 263 Occ=0.000000D+00 E= 2.182556D+00 MO Center= -6.2D-01, 3.7D-01, -6.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.983390 7 C s 271 -6.474136 10 C s 358 5.172625 13 C s 97 -4.306261 4 C s 188 2.378842 7 C s 361 -1.804277 13 C pz 246 -1.747781 9 F s 98 -1.564744 4 C px 329 1.547737 12 F s 274 -1.445481 10 C pz Vector 264 Occ=0.000000D+00 E= 2.199049D+00 MO Center= 3.6D-01, 6.7D-02, -3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.872992 10 C s 97 -5.865574 4 C s 39 4.996538 2 C s 333 -3.104121 12 F s 101 -2.731279 4 C s 186 -2.741003 7 C py 267 -2.642021 10 C s 188 2.525790 7 C s 273 2.466975 10 C py 358 -2.427917 13 C s Vector 265 Occ=0.000000D+00 E= 2.216750D+00 MO Center= -8.5D-01, 4.6D-01, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.316257 4 C s 188 4.652130 7 C s 39 -3.980431 2 C s 362 -3.650077 13 C s 101 3.394282 4 C s 43 -3.145831 2 C s 130 -2.177776 5 F s 93 -2.108795 4 C s 184 -1.952713 7 C s 217 -1.913633 8 F s Vector 266 Occ=0.000000D+00 E= 2.237695D+00 MO Center= -2.1D-01, 4.4D-01, -4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.429407 10 C s 184 -4.867669 7 C s 275 2.426206 10 C s 39 -2.297695 2 C s 304 -2.249954 11 F s 358 1.868631 13 C s 188 -1.793822 7 C s 267 -1.514324 10 C s 42 -1.395775 2 C pz 273 -1.362057 10 C py Vector 267 Occ=0.000000D+00 E= 2.282458D+00 MO Center= -7.8D-02, -3.7D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.127271 7 C s 271 -9.534929 10 C s 275 4.995287 10 C s 188 -4.568963 7 C s 180 -3.199520 7 C s 187 2.713661 7 C pz 217 -2.382043 8 F s 362 -2.248944 13 C s 267 2.207477 10 C s 198 -2.117287 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.285536D+00 MO Center= 1.1D-01, -2.7D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -7.922349 13 C s 271 7.748395 10 C s 101 5.914069 4 C s 184 5.653155 7 C s 97 -3.831419 4 C s 43 -3.597534 2 C s 186 -2.283689 7 C py 213 -2.075996 8 F s 246 -1.951533 9 F s 180 -1.843688 7 C s Vector 269 Occ=0.000000D+00 E= 2.316544D+00 MO Center= 2.7D-01, 3.7D-02, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.077532 10 C s 184 4.617779 7 C s 275 3.457876 10 C s 39 -2.956232 2 C s 187 -2.847701 7 C pz 242 -2.818462 9 F s 246 -2.550411 9 F s 188 2.177152 7 C s 362 -1.998820 13 C s 43 -1.956628 2 C s Vector 270 Occ=0.000000D+00 E= 2.332196D+00 MO Center= -8.8D-02, -1.5D-02, -5.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.387579 7 C s 97 -6.586837 4 C s 39 -3.552262 2 C s 358 2.835374 13 C s 272 2.420030 10 C px 180 -2.258503 7 C s 275 1.965622 10 C s 100 1.948023 4 C pz 304 -1.827806 11 F s 188 -1.813174 7 C s Vector 271 Occ=0.000000D+00 E= 2.340049D+00 MO Center= 3.8D-02, 1.2D-01, -3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.097468 4 C s 184 -7.811395 7 C s 188 5.779986 7 C s 101 -3.603952 4 C s 275 -3.277756 10 C s 93 -2.861734 4 C s 273 -2.015239 10 C py 180 1.916066 7 C s 358 -1.868707 13 C s 271 1.791794 10 C s Vector 272 Occ=0.000000D+00 E= 2.375139D+00 MO Center= 4.2D-01, -3.8D-01, 6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.129189 10 C s 184 3.675691 7 C s 358 -2.710941 13 C s 101 -2.350662 4 C s 97 -2.180347 4 C s 100 -2.111559 4 C pz 267 -2.050104 10 C s 188 1.875520 7 C s 300 -1.695447 11 F s 43 1.619196 2 C s Vector 273 Occ=0.000000D+00 E= 2.413275D+00 MO Center= -3.5D-01, 2.9D-01, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.660771 7 C s 101 2.561558 4 C s 275 1.276737 10 C s 184 -1.122238 7 C s 41 0.935818 2 C py 290 0.920531 10 C dzz 43 -0.869375 2 C s 56 -0.828416 2 C dyy 39 0.796954 2 C s 100 0.798895 4 C pz Vector 274 Occ=0.000000D+00 E= 2.435487D+00 MO Center= 6.4D-02, 9.8D-02, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.381731 10 C s 358 -5.127776 13 C s 184 -3.892092 7 C s 275 -2.531531 10 C s 97 2.206286 4 C s 272 -2.202585 10 C px 361 1.977288 13 C pz 329 -1.732441 12 F s 101 -1.672059 4 C s 188 1.589712 7 C s Vector 275 Occ=0.000000D+00 E= 2.445653D+00 MO Center= -9.0D-02, -2.7D-01, -6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.781795 4 C s 184 4.212646 7 C s 43 -2.387747 2 C s 101 2.289366 4 C s 275 1.852739 10 C s 159 -1.721622 6 F s 246 -1.362638 9 F s 155 -1.343599 6 F s 213 -1.302252 8 F s 111 -1.132830 4 C dxx Vector 276 Occ=0.000000D+00 E= 2.457221D+00 MO Center= -9.7D-01, 4.5D-01, -9.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.570546 10 C s 97 -2.401246 4 C s 188 2.007288 7 C s 184 -1.990946 7 C s 358 -1.889934 13 C s 187 -1.801560 7 C pz 39 -1.784242 2 C s 273 -1.569560 10 C py 275 -1.400979 10 C s 185 -1.330954 7 C px Vector 277 Occ=0.000000D+00 E= 2.501663D+00 MO Center= 1.0D-01, 1.3D-01, -6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.892966 7 C s 39 2.787053 2 C s 358 2.489263 13 C s 362 -2.278334 13 C s 271 -1.957444 10 C s 186 -1.648075 7 C py 275 1.622580 10 C s 274 -1.484148 10 C pz 278 1.181004 10 C pz 40 0.982170 2 C px Vector 278 Occ=0.000000D+00 E= 2.519611D+00 MO Center= 3.0D-01, -1.6D-01, 3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.241763 7 C s 97 3.058609 4 C s 275 2.156729 10 C s 98 2.023035 4 C px 304 -1.820884 11 F s 272 1.755993 10 C px 43 -1.719130 2 C s 185 1.492421 7 C px 358 1.496405 13 C s 39 -1.479514 2 C s Vector 279 Occ=0.000000D+00 E= 2.537216D+00 MO Center= -5.5D-01, 4.2D-01, 9.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.800038 7 C s 100 3.224165 4 C pz 188 -2.820856 7 C s 42 2.768982 2 C pz 14 -2.439394 1 F s 126 -2.403259 5 F s 43 2.370337 2 C s 159 2.316092 6 F s 101 -2.182904 4 C s 358 -2.103610 13 C s Vector 280 Occ=0.000000D+00 E= 2.552011D+00 MO Center= -5.0D-01, 4.4D-01, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.760330 4 C s 184 5.070212 7 C s 358 -4.436983 13 C s 271 3.516586 10 C s 43 -2.849995 2 C s 362 -2.807621 13 C s 275 2.629065 10 C s 217 -2.353517 8 F s 42 -1.820582 2 C pz 213 -1.827308 8 F s Vector 281 Occ=0.000000D+00 E= 2.568176D+00 MO Center= 1.5D-01, 2.0D-01, 1.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.989140 4 C s 275 3.754517 10 C s 362 -3.654749 13 C s 101 2.654302 4 C s 186 -2.127305 7 C py 43 -2.004976 2 C s 272 1.920081 10 C px 130 -1.716365 5 F s 213 -1.686813 8 F s 304 -1.691107 11 F s Vector 282 Occ=0.000000D+00 E= 2.576795D+00 MO Center= 4.4D-01, -1.1D-01, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.525843 7 C s 271 3.389613 10 C s 97 -3.062028 4 C s 360 3.015987 13 C py 329 -2.826091 12 F s 273 2.684459 10 C py 333 -2.417186 12 F s 100 -2.398630 4 C pz 387 2.313301 14 F s 391 2.294157 14 F s Vector 283 Occ=0.000000D+00 E= 2.606371D+00 MO Center= 5.6D-01, -2.5D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.069776 13 C px 39 4.030048 2 C s 416 -3.163116 15 F s 184 -2.542867 7 C s 445 2.533520 16 F s 97 -2.456120 4 C s 420 -2.325359 15 F s 275 2.057614 10 C s 449 2.033263 16 F s 374 1.974516 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.610811D+00 MO Center= 2.3D-01, -3.6D-01, 4.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.579286 7 C s 271 -4.080311 10 C s 275 -3.203953 10 C s 358 -3.213689 13 C s 187 2.974392 7 C pz 360 2.527020 13 C py 188 2.298584 7 C s 391 2.223589 14 F s 180 -2.178177 7 C s 387 2.084135 14 F s Vector 285 Occ=0.000000D+00 E= 2.644783D+00 MO Center= 5.9D-01, -3.1D-03, 4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.377819 7 C s 39 -2.887598 2 C s 273 2.857219 10 C py 300 2.579824 11 F s 329 -2.298167 12 F s 360 -2.296190 13 C py 272 -1.805704 10 C px 445 1.671525 16 F s 359 1.647611 13 C px 449 1.615766 16 F s Vector 286 Occ=0.000000D+00 E= 2.657697D+00 MO Center= -4.1D-01, 1.1D-01, -4.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.018503 10 C s 100 -3.772869 4 C pz 97 -3.724721 4 C s 39 2.548626 2 C s 126 2.423914 5 F s 186 -2.291931 7 C py 358 -2.279970 13 C s 184 -2.240035 7 C s 272 -2.238041 10 C px 101 -2.066793 4 C s Vector 287 Occ=0.000000D+00 E= 2.677964D+00 MO Center= -9.9D-02, -3.3D-02, -4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.407833 10 C s 97 -4.658692 4 C s 186 -3.936315 7 C py 213 -3.090526 8 F s 39 2.885326 2 C s 242 2.272198 9 F s 184 -2.182980 7 C s 93 1.926631 4 C s 275 1.935931 10 C s 217 -1.853123 8 F s Vector 288 Occ=0.000000D+00 E= 2.686684D+00 MO Center= 1.6D-01, -2.6D-01, -3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.153322 4 C s 271 -3.657787 10 C s 101 2.878833 4 C s 275 -1.918653 10 C s 93 -1.840649 4 C s 126 1.742608 5 F s 272 1.644298 10 C px 267 1.556624 10 C s 98 1.525257 4 C px 416 -1.520044 15 F s Vector 289 Occ=0.000000D+00 E= 2.698026D+00 MO Center= -6.1D-01, -2.1D-02, -5.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.358877 6 F s 100 3.177313 4 C pz 97 2.279242 4 C s 93 -2.124556 4 C s 116 -1.941904 4 C dzz 184 -1.822846 7 C s 115 -1.526327 4 C dyz 158 1.423032 6 F pz 159 1.377921 6 F s 99 1.328859 4 C py Vector 290 Occ=0.000000D+00 E= 2.728564D+00 MO Center= 5.0D-01, -2.0D-01, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.086151 7 C s 97 -5.804029 4 C s 188 -3.443198 7 C s 358 -2.867047 13 C s 362 2.404153 13 C s 180 -2.293735 7 C s 187 2.134673 7 C pz 201 -1.854597 7 C dyy 300 -1.860211 11 F s 273 -1.736107 10 C py Vector 291 Occ=0.000000D+00 E= 2.735669D+00 MO Center= 1.2D-01, 1.6D-01, -3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.192867 10 C s 184 6.062434 7 C s 187 2.767930 7 C pz 273 2.608863 10 C py 188 -2.347292 7 C s 126 -2.289207 5 F s 288 2.193726 10 C dyy 180 -2.058391 7 C s 267 2.061009 10 C s 242 1.995259 9 F s Vector 292 Occ=0.000000D+00 E= 2.792507D+00 MO Center= -7.8D-01, 5.0D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.929239 4 C s 39 -6.753681 2 C s 101 -5.882564 4 C s 184 -3.816476 7 C s 466 3.068974 17 H s 99 3.008410 4 C py 185 2.789098 7 C px 43 2.726259 2 C s 275 2.172100 10 C s 41 2.103720 2 C py Vector 293 Occ=0.000000D+00 E= 2.811225D+00 MO Center= -3.6D-01, 4.3D-01, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.609748 10 C s 358 -5.163586 13 C s 101 4.205963 4 C s 275 -4.179991 10 C s 39 3.621791 2 C s 267 -2.786960 10 C s 184 -2.370700 7 C s 272 -2.360808 10 C px 362 2.201466 13 C s 57 -2.190106 2 C dyz Vector 294 Occ=0.000000D+00 E= 2.823087D+00 MO Center= -6.2D-01, 5.7D-02, -5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.382028 10 C s 101 3.686198 4 C s 39 3.241094 2 C s 466 -2.783934 17 H s 184 -2.464926 7 C s 43 -2.147310 2 C s 187 -1.908364 7 C pz 242 -1.623746 9 F s 274 -1.601625 10 C pz 99 -1.531111 4 C py Vector 295 Occ=0.000000D+00 E= 2.912610D+00 MO Center= 2.0D-01, -1.2D-01, 3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.464655 10 C s 271 -5.209868 10 C s 358 4.317552 13 C s 362 -2.801349 13 C s 185 2.736792 7 C px 97 2.465046 4 C s 184 2.452296 7 C s 354 -2.345185 13 C s 101 -2.154804 4 C s 186 1.958954 7 C py Vector 296 Occ=0.000000D+00 E= 2.939683D+00 MO Center= 3.5D-02, 1.2D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.367443 9 F s 466 -2.378458 17 H s 271 -2.240473 10 C s 286 2.178782 10 C dxy 43 1.919559 2 C s 186 -1.622007 7 C py 416 1.629013 15 F s 187 1.522613 7 C pz 362 -1.521904 13 C s 97 1.491069 4 C s Vector 297 Occ=0.000000D+00 E= 2.982689D+00 MO Center= -1.3D+00, 4.8D-01, -8.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.394380 4 C s 101 3.515574 4 C s 275 -2.856374 10 C s 39 -2.738090 2 C s 40 -2.499372 2 C px 43 -2.498388 2 C s 466 -2.206830 17 H s 184 -2.017045 7 C s 358 -1.955410 13 C s 362 1.863233 13 C s Vector 298 Occ=0.000000D+00 E= 2.991747D+00 MO Center= -6.8D-01, -1.0D-01, -7.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.693650 2 C s 184 2.400103 7 C s 112 2.356839 4 C dxy 99 -2.342389 4 C py 213 2.209547 8 F s 97 -2.194011 4 C s 199 2.078166 7 C dxy 186 1.999980 7 C py 329 -1.675651 12 F s 273 1.632057 10 C py Vector 299 Occ=0.000000D+00 E= 3.045681D+00 MO Center= -1.6D-01, -1.3D-01, -7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.648407 7 C s 271 -3.585019 10 C s 272 2.337183 10 C px 186 2.319085 7 C py 187 2.250891 7 C pz 113 2.152713 4 C dxz 200 1.902292 7 C dxz 466 -1.863890 17 H s 300 -1.713930 11 F s 100 -1.679386 4 C pz Vector 300 Occ=0.000000D+00 E= 3.113649D+00 MO Center= 2.1D-01, -7.7D-02, 8.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.434573 4 C s 184 -3.418054 7 C s 188 2.826953 7 C s 43 -2.606726 2 C s 274 -2.080672 10 C pz 213 -1.917900 8 F s 362 -1.699011 13 C s 98 1.633190 4 C px 201 1.580057 7 C dyy 300 -1.454331 11 F s Vector 301 Occ=0.000000D+00 E= 3.135748D+00 MO Center= 2.7D-01, -1.3D-01, 9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.757711 7 C s 39 3.105433 2 C s 188 -2.660303 7 C s 271 -2.537622 10 C s 275 2.198033 10 C s 287 -2.107250 10 C dxz 373 2.064127 13 C dxy 272 1.872808 10 C px 300 -1.680380 11 F s 274 1.420353 10 C pz Vector 302 Occ=0.000000D+00 E= 3.155366D+00 MO Center= 5.8D-01, -1.7D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.264873 12 F s 273 2.138203 10 C py 376 -2.034408 13 C dyz 288 1.655666 10 C dyy 362 1.447322 13 C s 289 -1.330368 10 C dyz 333 -1.258501 12 F s 331 1.202623 12 F py 372 1.195565 13 C dxx 43 -1.096719 2 C s Vector 303 Occ=0.000000D+00 E= 3.242753D+00 MO Center= 2.1D-02, -5.7D-02, 3.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.653538 10 C s 188 2.674243 7 C s 329 2.076543 12 F s 416 1.965993 15 F s 126 -1.850230 5 F s 185 -1.811757 7 C px 445 1.816548 16 F s 267 -1.665414 10 C s 362 -1.598469 13 C s 99 -1.580285 4 C py Vector 304 Occ=0.000000D+00 E= 3.307915D+00 MO Center= -5.5D-01, 1.0D-01, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.095232 7 C s 101 -2.045949 4 C s 39 2.007321 2 C s 242 -1.997150 9 F s 97 1.950432 4 C s 275 -1.857300 10 C s 184 -1.737232 7 C s 466 1.516466 17 H s 99 -1.271655 4 C py 187 -1.192296 7 C pz Vector 305 Occ=0.000000D+00 E= 3.335280D+00 MO Center= 1.6D-02, -1.4D-01, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.452020 6 F s 300 1.346044 11 F s 100 1.273794 4 C pz 272 -1.054320 10 C px 159 1.031060 6 F s 112 -0.922420 4 C dxy 113 -0.882766 4 C dxz 99 0.877477 4 C py 35 -0.854298 2 C s 304 0.849681 11 F s Vector 306 Occ=0.000000D+00 E= 3.353285D+00 MO Center= -1.4D+00, 6.9D-01, -9.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.377699 2 C dyz 188 -1.851514 7 C s 100 1.779410 4 C pz 38 1.712999 2 C pz 68 1.337885 3 F s 10 -1.295028 1 F s 155 1.283729 6 F s 42 1.272429 2 C pz 55 1.232719 2 C dxz 362 1.187263 13 C s Vector 307 Occ=0.000000D+00 E= 3.365183D+00 MO Center= -1.5D-01, 1.7D-01, -2.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.548657 7 C s 101 -2.818995 4 C s 39 2.553959 2 C s 41 -1.435384 2 C py 185 1.415175 7 C px 35 -1.311256 2 C s 98 1.264739 4 C px 213 -1.238220 8 F s 53 -1.196121 2 C dxx 54 -1.199607 2 C dxy Vector 308 Occ=0.000000D+00 E= 3.392676D+00 MO Center= 1.6D-01, 1.5D-01, 4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.094743 2 C s 101 -1.937400 4 C s 188 1.864310 7 C s 300 -1.694915 11 F s 272 1.440745 10 C px 360 1.423230 13 C py 41 -1.237130 2 C py 466 1.235576 17 H s 155 1.192338 6 F s 98 1.160654 4 C px Vector 309 Occ=0.000000D+00 E= 3.402807D+00 MO Center= 1.7D-02, -6.9D-02, 5.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.809322 10 C s 184 1.936517 7 C s 359 -1.737219 13 C px 416 1.689807 15 F s 271 -1.490574 10 C s 374 -1.492145 13 C dxz 466 1.444805 17 H s 187 1.426098 7 C pz 272 1.320363 10 C px 186 1.107813 7 C py Vector 310 Occ=0.000000D+00 E= 3.431625D+00 MO Center= 2.0D-01, -7.5D-02, 4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.456158 4 C s 358 2.287845 13 C s 275 2.199608 10 C s 374 -1.683144 13 C dxz 466 -1.605529 17 H s 387 -1.582535 14 F s 39 -1.562687 2 C s 242 -1.523422 9 F s 184 -1.487514 7 C s 360 -1.485031 13 C py Vector 311 Occ=0.000000D+00 E= 3.454549D+00 MO Center= 2.0D-01, -1.2D-01, 7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 2.278210 13 C dyz 101 -1.748009 4 C s 374 -1.734203 13 C dxz 300 1.356507 11 F s 359 -1.361433 13 C px 271 -1.304495 10 C s 188 -1.297583 7 C s 373 -1.281466 13 C dxy 126 1.212553 5 F s 274 1.194653 10 C pz Vector 312 Occ=0.000000D+00 E= 3.463583D+00 MO Center= -7.6D-01, 4.6D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.163279 7 C s 98 2.179617 4 C px 41 -2.145363 2 C py 93 -1.831029 4 C s 358 -1.537265 13 C s 376 -1.464105 13 C dyz 126 1.347204 5 F s 43 -1.295092 2 C s 273 -1.297397 10 C py 275 -1.286483 10 C s Vector 313 Occ=0.000000D+00 E= 3.466442D+00 MO Center= -9.1D-01, 4.0D-01, -5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.976628 17 H s 155 2.048534 6 F s 358 -2.026096 13 C s 55 -1.859244 2 C dxz 188 -1.744611 7 C s 35 -1.696667 2 C s 40 1.673533 2 C px 445 1.643282 16 F s 242 1.575038 9 F s 53 -1.512350 2 C dxx Vector 314 Occ=0.000000D+00 E= 3.480054D+00 MO Center= -3.4D-01, 2.7D-01, 4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.401532 10 C s 101 -2.786940 4 C s 373 2.307948 13 C dxy 55 1.939888 2 C dxz 445 1.622826 16 F s 42 1.568925 2 C pz 115 -1.434490 4 C dyz 362 -1.436250 13 C s 68 1.334463 3 F s 155 1.317625 6 F s Vector 315 Occ=0.000000D+00 E= 3.510993D+00 MO Center= -2.6D-02, 5.2D-02, 2.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.986723 7 C s 101 -3.701582 4 C s 376 -1.990687 13 C dyz 100 -1.906656 4 C pz 113 1.784405 4 C dxz 358 1.688310 13 C s 273 -1.549379 10 C py 300 -1.551705 11 F s 155 -1.494841 6 F s 184 1.401279 7 C s Vector 316 Occ=0.000000D+00 E= 3.532147D+00 MO Center= 5.1D-01, -2.0D-01, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.698639 10 C s 271 2.319102 10 C s 374 -2.272084 13 C dxz 362 -2.058587 13 C s 267 -1.637542 10 C s 360 1.575940 13 C py 101 1.445625 4 C s 272 -1.421681 10 C px 376 -1.380417 13 C dyz 97 -1.319608 4 C s Vector 317 Occ=0.000000D+00 E= 3.558393D+00 MO Center= 2.3D-01, -1.1D-01, 6.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.647294 7 C s 358 4.725732 13 C s 361 -4.453568 13 C pz 275 -3.857921 10 C s 274 -3.416903 10 C pz 271 -3.000866 10 C s 99 2.209951 4 C py 272 1.928058 10 C px 377 1.677008 13 C dzz 39 -1.639913 2 C s Vector 318 Occ=0.000000D+00 E= 3.566054D+00 MO Center= -9.9D-01, 5.0D-01, -6.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.414682 4 C s 188 -6.130494 7 C s 99 3.090730 4 C py 54 2.841085 2 C dxy 275 2.617599 10 C s 39 -2.365132 2 C s 43 -2.351474 2 C s 41 2.213833 2 C py 361 1.470254 13 C pz 358 -1.362996 13 C s Vector 319 Occ=0.000000D+00 E= 3.617816D+00 MO Center= -5.2D-02, -1.3D-01, -4.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.498297 10 C s 185 3.284798 7 C px 187 2.934838 7 C pz 98 2.736356 4 C px 272 2.384139 10 C px 97 1.949893 4 C s 111 1.834169 4 C dxx 274 1.761640 10 C pz 275 -1.735534 10 C s 100 1.645895 4 C pz Vector 320 Occ=0.000000D+00 E= 3.636464D+00 MO Center= 5.5D-02, -1.8D-01, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.879104 2 C s 112 -1.931410 4 C dxy 188 1.931018 7 C s 274 1.815391 10 C pz 185 1.672503 7 C px 329 1.630351 12 F s 273 -1.463143 10 C py 272 1.422379 10 C px 300 -1.411171 11 F s 202 1.307957 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.662989D+00 MO Center= -1.4D-01, -1.3D-01, -4.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.151983 4 C s 184 -4.978232 7 C s 43 -4.350868 2 C s 98 3.660750 4 C px 186 -2.565527 7 C py 274 -2.574630 10 C pz 39 2.336789 2 C s 287 2.343580 10 C dxz 187 -2.286461 7 C pz 188 -2.243941 7 C s Vector 322 Occ=0.000000D+00 E= 3.674228D+00 MO Center= -5.8D-01, 4.9D-01, -4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.409086 2 C s 40 2.743276 2 C px 466 2.388373 17 H s 184 -2.200811 7 C s 36 2.003960 2 C px 10 -1.873649 1 F s 99 -1.848161 4 C py 329 1.671572 12 F s 68 -1.477426 3 F s 467 1.377805 17 H s Vector 323 Occ=0.000000D+00 E= 3.688515D+00 MO Center= -2.7D-01, -1.3D-01, -6.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.766951 7 C s 115 -2.439898 4 C dyz 126 -2.019816 5 F s 202 1.791313 7 C dyz 274 1.635616 10 C pz 10 -1.551601 1 F s 187 1.558382 7 C pz 101 -1.532071 4 C s 287 -1.388877 10 C dxz 68 1.380122 3 F s Vector 324 Occ=0.000000D+00 E= 3.702069D+00 MO Center= -3.4D-01, 3.7D-02, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.594507 4 C s 275 -4.564346 10 C s 43 -2.937226 2 C s 112 2.460482 4 C dxy 115 2.334542 4 C dyz 185 -2.093825 7 C px 186 -2.059754 7 C py 289 -1.651503 10 C dyz 68 -1.597094 3 F s 159 -1.550498 6 F s Vector 325 Occ=0.000000D+00 E= 3.704942D+00 MO Center= 2.6D-01, -4.8D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.616889 4 C s 289 2.324450 10 C dyz 101 2.149928 4 C s 271 -2.098336 10 C s 43 -1.800884 2 C s 185 1.744322 7 C px 360 -1.481942 13 C py 272 1.472011 10 C px 113 1.462781 4 C dxz 275 -1.462555 10 C s Vector 326 Occ=0.000000D+00 E= 3.719619D+00 MO Center= -1.1D-01, -8.1D-02, -3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.994701 7 C s 113 -3.360176 4 C dxz 184 2.542971 7 C s 202 2.337940 7 C dyz 289 2.242822 10 C dyz 200 -1.552347 7 C dxz 187 1.441860 7 C pz 126 -1.373512 5 F s 203 -1.371235 7 C dzz 199 1.245553 7 C dxy Vector 327 Occ=0.000000D+00 E= 3.790430D+00 MO Center= 1.4D-01, -1.7D-01, -3.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.846311 7 C s 275 -5.395386 10 C s 199 -2.891089 7 C dxy 198 -2.548685 7 C dxx 112 -2.325569 4 C dxy 290 2.295487 10 C dzz 200 -2.223548 7 C dxz 300 -2.135261 11 F s 115 1.947864 4 C dyz 273 -1.847571 10 C py Vector 328 Occ=0.000000D+00 E= 3.822400D+00 MO Center= -1.1D-02, -8.2D-02, -5.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.131323 9 F s 213 3.999661 8 F s 186 2.952933 7 C py 200 -2.523732 7 C dxz 101 -2.196642 4 C s 182 2.188861 7 C py 466 2.064758 17 H s 188 1.933804 7 C s 201 -1.935511 7 C dyy 68 -1.917573 3 F s Vector 329 Occ=0.000000D+00 E= 3.885954D+00 MO Center= -1.4D-01, 4.4D-02, -4.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.455522 17 H s 39 2.332802 2 C s 40 2.176170 2 C px 329 -1.821786 12 F s 36 1.745183 2 C px 185 -1.732681 7 C px 275 1.710616 10 C s 358 -1.675434 13 C s 242 1.665704 9 F s 274 1.657687 10 C pz Vector 330 Occ=0.000000D+00 E= 3.941050D+00 MO Center= -5.8D-01, 2.4D-01, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.166862 7 C s 362 -3.180454 13 C s 275 2.826849 10 C s 416 -2.631633 15 F s 43 -2.608715 2 C s 466 -2.378619 17 H s 155 -2.327182 6 F s 200 -2.298848 7 C dxz 359 2.295641 13 C px 445 2.289070 16 F s Vector 331 Occ=0.000000D+00 E= 4.002165D+00 MO Center= -1.1D+00, 1.1D+00, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.084627 3 F s 10 -3.821858 1 F s 275 -3.731416 10 C s 416 2.565380 15 F s 72 -2.408423 3 F s 14 2.327162 1 F s 362 2.338098 13 C s 387 -2.197614 14 F s 329 -2.025635 12 F s 184 -1.980061 7 C s Vector 332 Occ=0.000000D+00 E= 4.032741D+00 MO Center= 8.3D-01, -1.4D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.041380 15 F s 387 -5.023695 14 F s 300 3.384732 11 F s 101 2.922578 4 C s 271 -2.808804 10 C s 68 -1.887132 3 F s 360 -1.852854 13 C py 10 1.837884 1 F s 43 -1.808614 2 C s 389 -1.748775 14 F py Vector 333 Occ=0.000000D+00 E= 4.048202D+00 MO Center= -2.3D+00, 1.1D+00, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.652023 1 F s 42 -3.534937 2 C pz 68 -2.766535 3 F s 271 -2.472716 10 C s 358 1.528309 13 C s 72 -1.514421 3 F s 57 -1.271395 2 C dyz 14 1.184447 1 F s 474 1.185530 17 H pz 13 -1.161762 1 F pz Vector 334 Occ=0.000000D+00 E= 4.051985D+00 MO Center= 3.1D-02, -2.1D-01, 1.4D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 6.448323 16 F s 387 -5.294236 14 F s 416 -2.725019 15 F s 275 2.008441 10 C s 43 -1.959745 2 C s 356 -1.801915 13 C py 101 1.739860 4 C s 358 1.680910 13 C s 184 1.663100 7 C s 449 -1.648522 16 F s Vector 335 Occ=0.000000D+00 E= 4.098426D+00 MO Center= -5.5D-01, -3.5D-01, -5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.955043 10 C s 155 -4.748219 6 F s 362 -4.226274 13 C s 213 -3.995477 8 F s 126 3.843475 5 F s 188 -3.422673 7 C s 329 2.815532 12 F s 97 2.743709 4 C s 184 2.422191 7 C s 271 -2.286138 10 C s Vector 336 Occ=0.000000D+00 E= 4.116521D+00 MO Center= -4.6D-01, 4.3D-01, -5.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.322116 4 C s 188 -4.793460 7 C s 242 -4.648149 9 F s 43 -4.457973 2 C s 275 4.202833 10 C s 97 -3.729954 4 C s 126 3.717767 5 F s 68 -3.644525 3 F s 10 -3.098444 1 F s 39 2.837491 2 C s Vector 337 Occ=0.000000D+00 E= 4.127503D+00 MO Center= -1.5D+00, 4.9D-01, -7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.680693 2 C s 184 3.197386 7 C s 155 -1.855839 6 F s 199 -1.840043 7 C dxy 387 -1.665515 14 F s 35 -1.527337 2 C s 445 1.483113 16 F s 53 -1.463487 2 C dxx 10 1.446418 1 F s 112 -1.386318 4 C dxy Vector 338 Occ=0.000000D+00 E= 4.158752D+00 MO Center= 6.6D-01, -2.0D-01, 5.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.668643 7 C s 300 -4.559048 11 F s 358 -3.953927 13 C s 416 3.945083 15 F s 275 -3.610308 10 C s 271 3.275555 10 C s 155 -3.127537 6 F s 213 2.947416 8 F s 445 2.919067 16 F s 101 -2.813134 4 C s Vector 339 Occ=0.000000D+00 E= 4.202447D+00 MO Center= 2.8D-01, -2.2D-01, 6.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.356592 4 C s 300 -5.780391 11 F s 155 5.128129 6 F s 387 -4.185412 14 F s 275 -3.342782 10 C s 68 2.713983 3 F s 329 2.703622 12 F s 272 2.199293 10 C px 100 2.053693 4 C pz 445 -1.969812 16 F s Vector 340 Occ=0.000000D+00 E= 4.214798D+00 MO Center= 3.5D-01, -2.5D-01, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.925887 8 F s 242 -4.073604 9 F s 358 3.878443 13 C s 445 -3.377056 16 F s 43 2.729567 2 C s 155 -2.680233 6 F s 10 2.585448 1 F s 416 -2.465952 15 F s 97 2.393894 4 C s 362 -2.360862 13 C s Vector 341 Occ=0.000000D+00 E= 4.248040D+00 MO Center= 4.8D-01, 3.6D-01, 2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.237992 10 C s 329 -4.956099 12 F s 68 -4.063133 3 F s 300 -3.689000 11 F s 10 -3.561155 1 F s 39 3.379605 2 C s 275 -2.849556 10 C s 362 2.797830 13 C s 155 -2.361140 6 F s 213 -2.158493 8 F s Vector 342 Occ=0.000000D+00 E= 4.279385D+00 MO Center= 2.8D-01, -6.9D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.923218 4 C s 184 -4.727752 7 C s 445 -3.249118 16 F s 213 2.969566 8 F s 362 -2.646212 13 C s 43 -2.440986 2 C s 188 -2.307443 7 C s 387 -2.144058 14 F s 275 2.040300 10 C s 130 -1.780576 5 F s Vector 343 Occ=0.000000D+00 E= 4.288124D+00 MO Center= -6.5D-03, -2.3D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.039439 4 C s 184 -4.501892 7 C s 97 4.024426 4 C s 329 3.737196 12 F s 126 -3.010297 5 F s 271 -2.566261 10 C s 188 -2.444614 7 C s 43 -2.310536 2 C s 10 -2.153930 1 F s 242 1.991962 9 F s Vector 344 Occ=0.000000D+00 E= 4.307001D+00 MO Center= -7.1D-01, -3.5D-01, -5.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.779431 4 C s 126 6.808987 5 F s 97 -6.276587 4 C s 275 -5.582239 10 C s 43 -4.497479 2 C s 155 4.458176 6 F s 329 -4.169688 12 F s 271 3.946624 10 C s 213 3.308086 8 F s 184 -3.046919 7 C s Vector 345 Occ=0.000000D+00 E= 4.324837D+00 MO Center= 6.4D-01, -2.0D-01, -2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.869220 7 C s 184 -7.557042 7 C s 242 6.599750 9 F s 43 -3.144230 2 C s 101 -3.074632 4 C s 213 2.830452 8 F s 300 2.369408 11 F s 329 2.276065 12 F s 155 2.204687 6 F s 362 -2.096119 13 C s Vector 346 Occ=0.000000D+00 E= 4.328762D+00 MO Center= -5.1D-01, 5.0D-01, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.857817 10 C s 188 -9.727854 7 C s 101 4.957507 4 C s 362 -4.115521 13 C s 445 3.163441 16 F s 10 2.847432 1 F s 449 -2.075541 16 F s 276 -1.984847 10 C px 191 -1.596135 7 C pz 14 -1.564341 1 F s Vector 347 Occ=0.000000D+00 E= 4.359970D+00 MO Center= -1.5D-01, -7.6D-02, -5.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.164882 4 C s 275 -10.698518 10 C s 43 -7.910690 2 C s 362 7.591682 13 C s 188 -6.514407 7 C s 300 -3.767692 11 F s 155 3.454330 6 F s 103 2.792918 4 C py 126 2.568703 5 F s 159 -2.574563 6 F s Vector 348 Occ=0.000000D+00 E= 4.374564D+00 MO Center= 8.2D-01, -7.4D-01, -5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.024980 7 C s 275 -17.168659 10 C s 101 -8.541596 4 C s 213 4.867369 8 F s 362 3.641542 13 C s 191 3.416515 7 C pz 217 -3.289427 8 F s 242 2.899397 9 F s 276 2.527931 10 C px 271 -2.458008 10 C s Vector 349 Occ=0.000000D+00 E= 4.380193D+00 MO Center= 3.3D-01, -1.5D-01, -2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.904267 7 C s 362 -4.378883 13 C s 242 3.526099 9 F s 213 -3.166054 8 F s 97 -2.961557 4 C s 184 2.689832 7 C s 101 -2.464658 4 C s 445 -2.275165 16 F s 246 -2.201575 9 F s 449 2.105936 16 F s Vector 350 Occ=0.000000D+00 E= 4.407427D+00 MO Center= 1.8D-01, -2.9D-02, -1.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.692393 10 C s 362 -6.093143 13 C s 188 3.318617 7 C s 242 -3.257905 9 F s 358 -3.178679 13 C s 271 2.863914 10 C s 184 2.548919 7 C s 126 -2.410696 5 F s 217 -2.350122 8 F s 333 -2.299649 12 F s Vector 351 Occ=0.000000D+00 E= 4.424092D+00 MO Center= -1.1D+00, 1.3D-01, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.859026 4 C s 43 -7.452182 2 C s 188 4.087170 7 C s 126 3.534891 5 F s 130 -3.384741 5 F s 97 3.196872 4 C s 39 -2.798837 2 C s 103 2.143179 4 C py 275 -2.055848 10 C s 155 -2.023854 6 F s Vector 352 Occ=0.000000D+00 E= 4.428778D+00 MO Center= 2.6D-01, 2.4D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.134748 10 C s 329 5.182267 12 F s 362 -4.771983 13 C s 126 4.401064 5 F s 333 -3.845084 12 F s 184 -3.717220 7 C s 101 3.324532 4 C s 97 -2.916647 4 C s 213 2.725018 8 F s 130 -2.568636 5 F s Vector 353 Occ=0.000000D+00 E= 4.480786D+00 MO Center= -2.3D-01, 7.2D-03, -5.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.984632 2 C s 97 2.027295 4 C s 358 -1.879147 13 C s 101 -1.839775 4 C s 184 -1.737970 7 C s 362 -1.690738 13 C s 181 -1.670778 7 C px 213 1.634008 8 F s 94 -1.554464 4 C px 39 1.441057 2 C s Vector 354 Occ=0.000000D+00 E= 4.862754D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.565442 4 C s 43 -5.669715 2 C s 188 -2.195944 7 C s 184 1.562181 7 C s 275 -1.552312 10 C s 36 -1.426318 2 C px 103 1.406305 4 C py 467 1.327596 17 H s 97 -1.209670 4 C s 469 -1.201942 17 H px Vector 355 Occ=0.000000D+00 E= 6.286824D+00 MO Center= 1.3D+00, -6.7D-01, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.106519 7 C s 101 -3.159756 4 C s 278 1.937890 10 C pz 362 -1.829464 13 C s 43 1.602458 2 C s 271 1.041326 10 C s 190 0.991331 7 C py 275 -0.826579 10 C s 384 0.772123 14 F px 103 -0.758743 4 C py Vector 356 Occ=0.000000D+00 E= 6.317108D+00 MO Center= 6.9D-01, 1.0D-01, 1.6D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.005813 4 C s 97 1.595077 4 C s 414 1.083542 15 F py 275 -1.036708 10 C s 410 -0.867503 15 F py 188 -0.818770 7 C s 189 0.794713 7 C px 418 -0.764955 15 F py 43 -0.658660 2 C s 443 -0.607206 16 F py Vector 357 Occ=0.000000D+00 E= 6.322782D+00 MO Center= 3.7D-01, 6.7D-01, -8.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.590817 2 C s 188 -2.246834 7 C s 39 1.657266 2 C s 362 1.625501 13 C s 101 -1.483827 4 C s 271 0.946476 10 C s 278 -0.905158 10 C pz 191 -0.761617 7 C pz 14 -0.652931 1 F s 273 -0.649065 10 C py Vector 358 Occ=0.000000D+00 E= 6.326183D+00 MO Center= -6.4D-01, 2.3D-02, -1.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.578234 2 C s 188 -2.587303 7 C s 39 2.158608 2 C s 103 -1.119219 4 C py 102 0.990383 4 C px 362 0.825155 13 C s 189 0.801426 7 C px 97 -0.736003 4 C s 45 -0.673300 2 C py 153 0.673647 6 F py Vector 359 Occ=0.000000D+00 E= 6.340424D+00 MO Center= -2.0D-01, -3.2D-01, 9.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.877498 13 C s 275 -1.575931 10 C s 101 -1.459423 4 C s 43 1.336622 2 C s 39 -1.246801 2 C s 97 1.203738 4 C s 184 0.871518 7 C s 360 0.828927 13 C py 188 -0.760289 7 C s 384 -0.704687 14 F px Vector 360 Occ=0.000000D+00 E= 6.343632D+00 MO Center= 1.9D-01, 1.7D-01, 2.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.901256 7 C s 101 -2.401975 4 C s 275 -2.276092 10 C s 39 -2.192826 2 C s 43 -1.464720 2 C s 102 -1.371887 4 C px 97 0.935692 4 C s 358 0.735254 13 C s 276 0.673832 10 C px 449 -0.655092 16 F s Vector 361 Occ=0.000000D+00 E= 6.351410D+00 MO Center= -6.8D-02, 2.2D-01, 8.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.882384 10 C s 362 -3.161566 13 C s 188 -2.966807 7 C s 101 2.654170 4 C s 358 -2.290193 13 C s 184 1.485470 7 C s 391 1.129682 14 F s 43 -1.109674 2 C s 365 0.869618 13 C pz 449 0.775191 16 F s Vector 362 Occ=0.000000D+00 E= 6.363230D+00 MO Center= -9.2D-01, -1.6D-01, -9.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.602892 10 C s 101 -3.778115 4 C s 189 -2.815730 7 C px 39 -1.717228 2 C s 97 1.702869 4 C s 278 -1.599305 10 C pz 191 -1.533379 7 C pz 102 -1.504180 4 C px 43 -1.252874 2 C s 277 -0.917922 10 C py Vector 363 Occ=0.000000D+00 E= 6.383154D+00 MO Center= -2.0D-01, 4.0D-02, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.058592 4 C s 188 -3.739374 7 C s 358 1.819897 13 C s 275 1.732934 10 C s 102 1.267943 4 C px 43 -1.238244 2 C s 362 -1.159351 13 C s 189 1.007785 7 C px 449 -0.993970 16 F s 184 0.961573 7 C s Vector 364 Occ=0.000000D+00 E= 6.391191D+00 MO Center= 4.1D-01, -2.3D-01, 6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.343191 10 C s 101 -2.406192 4 C s 362 -2.214948 13 C s 358 -2.076524 13 C s 359 -0.954991 13 C px 420 0.885169 15 F s 391 0.871968 14 F s 384 -0.819436 14 F px 130 0.764037 5 F s 189 -0.738043 7 C px Vector 365 Occ=0.000000D+00 E= 6.400209D+00 MO Center= 2.3D-01, 4.8D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.039661 10 C s 188 -4.394853 7 C s 358 2.591499 13 C s 101 2.085860 4 C s 271 -2.075248 10 C s 39 1.872693 2 C s 43 -1.533472 2 C s 278 -1.227859 10 C pz 191 -1.085792 7 C pz 189 -0.892412 7 C px Vector 366 Occ=0.000000D+00 E= 6.403284D+00 MO Center= -3.7D-02, 3.3D-01, 3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.585573 4 C s 188 -1.449816 7 C s 358 -1.449183 13 C s 189 1.302728 7 C px 275 -1.304400 10 C s 362 -1.095068 13 C s 102 0.884427 4 C px 271 -0.796890 10 C s 333 0.783554 12 F s 278 0.726693 10 C pz Vector 367 Occ=0.000000D+00 E= 6.412645D+00 MO Center= 4.0D-01, -9.7D-02, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.893341 13 C s 271 -1.654111 10 C s 184 1.358164 7 C s 275 1.157447 10 C s 391 -0.954446 14 F s 188 -0.833162 7 C s 360 -0.784268 13 C py 101 0.735394 4 C s 189 0.687240 7 C px 272 0.688499 10 C px Vector 368 Occ=0.000000D+00 E= 6.420673D+00 MO Center= -1.5D-01, 1.2D-01, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.073066 4 C s 188 -3.412085 7 C s 275 2.731373 10 C s 43 -1.462502 2 C s 102 1.377493 4 C px 362 -1.293199 13 C s 271 -1.110688 10 C s 273 -1.054596 10 C py 358 1.033054 13 C s 449 -0.865298 16 F s Vector 369 Occ=0.000000D+00 E= 6.424668D+00 MO Center= -4.8D-01, -1.6D-01, -6.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.441773 4 C s 97 -1.476814 4 C s 43 -1.349959 2 C s 102 1.059855 4 C px 99 -1.001716 4 C py 275 -0.895132 10 C s 98 -0.867147 4 C px 39 0.798854 2 C s 278 0.797444 10 C pz 130 -0.782654 5 F s Vector 370 Occ=0.000000D+00 E= 6.433711D+00 MO Center= 5.0D-02, -2.3D-01, -3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.278504 7 C s 184 -2.071929 7 C s 362 -1.691206 13 C s 130 -1.319009 5 F s 100 1.286873 4 C pz 97 1.049110 4 C s 191 1.012679 7 C pz 278 0.874405 10 C pz 43 -0.840755 2 C s 333 -0.790247 12 F s Vector 371 Occ=0.000000D+00 E= 6.438523D+00 MO Center= 7.8D-01, -2.5D-01, 8.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.693519 2 C s 101 -2.645677 4 C s 358 -2.361675 13 C s 97 1.918876 4 C s 333 1.380305 12 F s 362 -1.336303 13 C s 271 -1.239430 10 C s 275 -1.104047 10 C s 278 1.102244 10 C pz 273 -1.069030 10 C py Vector 372 Occ=0.000000D+00 E= 6.455965D+00 MO Center= 1.3D-01, -4.3D-01, -5.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.159027 10 C s 188 -3.072206 7 C s 271 -2.482589 10 C s 362 -2.348166 13 C s 272 1.423671 10 C px 39 -1.208116 2 C s 186 1.165787 7 C py 187 1.167246 7 C pz 276 -1.082203 10 C px 358 1.064933 13 C s Vector 373 Occ=0.000000D+00 E= 6.469620D+00 MO Center= 8.8D-01, 3.8D-02, 5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.866504 13 C s 101 -2.138899 4 C s 275 1.782298 10 C s 272 1.464275 10 C px 39 -1.293184 2 C s 391 -0.984289 14 F s 246 -0.962218 9 F s 274 -0.958969 10 C pz 304 -0.963017 11 F s 300 -0.880660 11 F s Vector 374 Occ=0.000000D+00 E= 6.506588D+00 MO Center= -6.6D-01, 3.9D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.210804 7 C s 101 -5.934575 4 C s 275 -3.641819 10 C s 184 -3.376893 7 C s 39 -2.195627 2 C s 271 2.081850 10 C s 97 1.424555 4 C s 43 1.353409 2 C s 362 1.292422 13 C s 189 -1.239612 7 C px Vector 375 Occ=0.000000D+00 E= 6.516840D+00 MO Center= 3.2D-01, 4.6D-01, -6.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.374958 4 C s 275 -2.333517 10 C s 97 2.264829 4 C s 43 -2.209966 2 C s 130 -1.740387 5 F s 271 1.640797 10 C s 217 -1.310007 8 F s 159 -1.187357 6 F s 186 -1.160687 7 C py 99 -1.128656 4 C py Vector 376 Occ=0.000000D+00 E= 6.531190D+00 MO Center= 1.4D-01, -4.8D-01, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.337401 4 C s 362 -1.899007 13 C s 275 1.867630 10 C s 185 1.661103 7 C px 188 1.413770 7 C s 304 -1.364293 11 F s 130 -1.337795 5 F s 271 1.146812 10 C s 246 -1.127632 9 F s 101 1.101742 4 C s Vector 377 Occ=0.000000D+00 E= 6.553612D+00 MO Center= 1.5D-01, -2.3D-01, -7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -5.189291 13 C s 275 4.719970 10 C s 188 3.938939 7 C s 97 3.011445 4 C s 101 2.159113 4 C s 217 -1.960854 8 F s 43 -1.910719 2 C s 159 -1.835883 6 F s 278 1.779918 10 C pz 187 -1.644260 7 C pz Vector 378 Occ=0.000000D+00 E= 6.570799D+00 MO Center= -5.2D-01, -1.7D-01, 7.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.354377 10 C s 184 3.236402 7 C s 362 -2.528890 13 C s 39 -2.395988 2 C s 101 -2.386309 4 C s 271 2.338944 10 C s 358 -2.014967 13 C s 188 1.666664 7 C s 126 1.484501 5 F s 97 -1.356881 4 C s Vector 379 Occ=0.000000D+00 E= 6.576499D+00 MO Center= -4.8D-02, -4.2D-01, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.647298 10 C s 184 3.372622 7 C s 97 -3.257347 4 C s 362 -2.646213 13 C s 43 -2.385088 2 C s 271 2.335434 10 C s 304 -1.779809 11 F s 189 -1.720168 7 C px 213 -1.592500 8 F s 272 1.474034 10 C px Vector 380 Occ=0.000000D+00 E= 6.590026D+00 MO Center= 1.1D+00, -1.8D-01, -4.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.720601 7 C s 275 -8.709194 10 C s 184 4.135200 7 C s 271 -4.108722 10 C s 101 -3.511423 4 C s 362 3.050797 13 C s 333 1.420804 12 F s 246 -1.162075 9 F s 217 -1.154791 8 F s 97 -1.141690 4 C s Vector 381 Occ=0.000000D+00 E= 6.616165D+00 MO Center= -1.3D+00, 8.2D-01, -1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.561767 4 C s 43 -5.609407 2 C s 39 -4.583565 2 C s 97 4.038708 4 C s 103 1.494722 4 C py 271 -1.445692 10 C s 358 1.382585 13 C s 184 1.230934 7 C s 246 -1.135724 9 F s 14 1.118006 1 F s Vector 382 Occ=0.000000D+00 E= 6.741176D+00 MO Center= -1.3D+00, 1.2D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.490270 7 C s 275 -2.288072 10 C s 97 1.537530 4 C s 271 -1.517907 10 C s 184 1.279749 7 C s 101 1.265377 4 C s 43 -1.070096 2 C s 9 1.012224 1 F pz 39 -0.817520 2 C s 5 -0.751639 1 F pz Vector 383 Occ=0.000000D+00 E= 6.779553D+00 MO Center= 7.9D-01, -4.8D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.253205 4 C s 385 -0.989221 14 F py 101 0.820641 4 C s 381 0.732313 14 F py 360 0.695981 13 C py 327 0.668308 12 F py 273 -0.628689 10 C py 391 0.616151 14 F s 356 -0.583461 13 C py 358 -0.584326 13 C s Vector 384 Occ=0.000000D+00 E= 6.806472D+00 MO Center= 2.5D-01, -3.8D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.903810 7 C s 100 0.764345 4 C pz 362 -0.744407 13 C s 185 -0.697401 7 C px 275 0.684315 10 C s 211 -0.638938 8 F py 297 -0.622440 11 F px 273 -0.591591 10 C py 290 0.577659 10 C dzz 104 0.563499 4 C pz Vector 385 Occ=0.000000D+00 E= 6.842506D+00 MO Center= 9.2D-02, -1.6D-01, 1.5D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.083893 7 C s 184 1.708452 7 C s 101 -1.673657 4 C s 271 1.172057 10 C s 442 -1.011490 16 F px 97 -0.843906 4 C s 358 -0.762778 13 C s 275 -0.752258 10 C s 355 -0.741925 13 C px 438 0.731418 16 F px Vector 386 Occ=0.000000D+00 E= 6.890570D+00 MO Center= -8.9D-02, -1.5D-01, -4.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.240378 7 C s 101 -2.806617 4 C s 275 -2.012223 10 C s 184 1.211048 7 C s 43 1.126445 2 C s 115 -0.868264 4 C dyz 274 0.791994 10 C pz 186 0.772457 7 C py 190 0.763022 7 C py 200 0.732405 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.942655D+00 MO Center= 8.9D-01, -3.4D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.326906 10 C s 188 1.270032 7 C s 362 1.047408 13 C s 358 -0.996380 13 C s 101 -0.880710 4 C s 327 0.822294 12 F py 288 0.802812 10 C dyy 211 0.793726 8 F py 97 0.771845 4 C s 39 0.739309 2 C s Vector 388 Occ=0.000000D+00 E= 8.672385D+00 MO Center= 7.9D-01, -2.3D-01, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.302147 13 C s 271 -9.166568 10 C s 354 3.452629 13 C s 372 -3.236154 13 C dxx 375 -3.221299 13 C dyy 377 -3.163204 13 C dzz 366 -2.634084 13 C dxx 369 -2.638691 13 C dyy 371 -2.594268 13 C dzz 288 2.101347 10 C dyy Vector 389 Occ=0.000000D+00 E= 8.680077D+00 MO Center= 5.5D-02, -3.1D-01, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.738749 7 C s 97 -8.290605 4 C s 271 -5.440975 10 C s 180 2.973378 7 C s 203 -2.872432 7 C dzz 198 -2.857873 7 C dxx 201 -2.838012 7 C dyy 358 -2.412894 13 C s 195 -2.318282 7 C dyy 197 -2.300792 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.699359D+00 MO Center= -1.3D+00, 7.7D-01, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.027640 2 C s 97 -5.980786 4 C s 271 4.469679 10 C s 184 -3.858543 7 C s 35 3.722331 2 C s 53 -3.167727 2 C dxx 58 -3.006356 2 C dzz 56 -2.990448 2 C dyy 47 -2.650546 2 C dxx 101 -2.652887 4 C s Vector 391 Occ=0.000000D+00 E= 8.720915D+00 MO Center= -5.2D-01, 1.2D-01, -2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.663359 4 C s 271 -5.398568 10 C s 358 -4.199260 13 C s 39 3.990411 2 C s 93 2.974448 4 C s 35 2.832482 2 C s 114 -2.303649 4 C dyy 116 -2.289112 4 C dzz 111 -2.179608 4 C dxx 267 -2.183397 10 C s Vector 392 Occ=0.000000D+00 E= 8.766127D+00 MO Center= 3.1D-01, -1.7D-01, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.549852 7 C s 271 6.424788 10 C s 97 3.968121 4 C s 180 3.285792 7 C s 267 3.146991 10 C s 93 2.516530 4 C s 358 1.980122 13 C s 192 -1.921289 7 C dxx 197 -1.905340 7 C dzz 198 -1.894047 7 C dxx Vector 393 Occ=0.000000D+00 E= 8.982625D+00 MO Center= 2.8D-01, -3.3D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.713589 4 C s 271 1.497247 10 C s 188 -1.259050 7 C s 184 -1.249716 7 C s 101 1.097342 4 C s 275 1.080772 10 C s 397 -0.954472 14 F dxz 39 -0.937389 2 C s 457 0.874767 16 F dyz 428 -0.554907 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993545D+00 MO Center= 6.5D-01, -5.9D-01, 1.5D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.134643 10 C s 188 0.983274 7 C s 97 0.812423 4 C s 428 -0.782627 15 F dyz 39 -0.585367 2 C s 395 0.573156 14 F dxx 400 -0.548369 14 F dzz 184 -0.495757 7 C s 454 -0.470512 16 F dxy 399 -0.394865 14 F dyz Vector 395 Occ=0.000000D+00 E= 9.005340D+00 MO Center= 6.4D-01, 9.3D-02, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.279852 2 C s 188 -1.152094 7 C s 358 -0.930201 13 C s 184 -0.907851 7 C s 425 0.817821 15 F dxy 454 0.621146 16 F dxy 457 0.600374 16 F dyz 426 -0.567915 15 F dxz 14 -0.558987 1 F s 101 0.551353 4 C s Vector 396 Occ=0.000000D+00 E= 9.009182D+00 MO Center= -8.6D-01, -2.0D-01, -8.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.895642 4 C s 188 -0.824082 7 C s 39 -0.720954 2 C s 136 -0.631017 5 F dxz 138 0.606356 5 F dyz 101 0.600647 4 C s 184 -0.563463 7 C s 167 0.526511 6 F dyz 187 -0.481869 7 C pz 251 -0.428361 9 F dxy Vector 397 Occ=0.000000D+00 E= 9.012151D+00 MO Center= -4.6D-01, 3.1D-01, -5.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.344768 13 C s 271 -0.831088 10 C s 78 -0.737782 3 F dxz 457 -0.518574 16 F dyz 77 -0.498893 3 F dxy 20 -0.476932 1 F dxz 273 0.448869 10 C py 136 0.423760 5 F dxz 100 -0.401951 4 C pz 397 0.397508 14 F dxz Vector 398 Occ=0.000000D+00 E= 9.022509D+00 MO Center= 1.2D+00, 3.7D-01, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.169625 4 C s 312 -1.053599 11 F dyz 188 1.005288 7 C s 339 0.999773 12 F dxz 358 0.839854 13 C s 39 0.651123 2 C s 213 0.580628 8 F s 362 -0.574659 13 C s 428 -0.547882 15 F dyz 318 0.512898 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023433D+00 MO Center= 1.6D-01, -5.3D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.089353 10 C s 358 1.020771 13 C s 101 0.992107 4 C s 39 0.844516 2 C s 43 -0.804039 2 C s 251 -0.747119 9 F dxy 362 -0.686243 13 C s 271 0.616109 10 C s 223 0.532792 8 F dxz 97 0.511453 4 C s Vector 400 Occ=0.000000D+00 E= 9.026004D+00 MO Center= 5.1D-01, -4.2D-01, -2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.895064 13 C s 223 -0.682381 8 F dxz 164 -0.565119 6 F dxy 271 -0.494417 10 C s 97 -0.463643 4 C s 184 -0.458161 7 C s 35 -0.445376 2 C s 252 0.422725 9 F dxz 165 0.419582 6 F dxz 312 0.406681 11 F dyz Vector 401 Occ=0.000000D+00 E= 9.066869D+00 MO Center= -2.1D-01, 6.8D-01, -4.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.799214 10 C s 80 0.597412 3 F dyz 39 -0.535991 2 C s 77 0.488246 3 F dxy 19 -0.475166 1 F dxy 285 -0.475552 10 C dxx 72 0.455176 3 F s 242 0.440324 9 F s 360 0.431985 13 C py 337 -0.403467 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.084378D+00 MO Center= -3.4D-01, -3.2D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.353031 10 C s 358 1.161252 13 C s 362 -0.646957 13 C s 135 0.618774 5 F dxy 251 -0.559434 9 F dxy 164 -0.519958 6 F dxy 187 -0.506667 7 C pz 267 0.416668 10 C s 136 0.409621 5 F dxz 396 0.407532 14 F dxy Vector 403 Occ=0.000000D+00 E= 9.087095D+00 MO Center= -5.0D-02, 5.7D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.297984 10 C s 101 0.912453 4 C s 275 0.906955 10 C s 39 0.674349 2 C s 77 0.665374 3 F dxy 80 0.585265 3 F dyz 43 -0.581116 2 C s 19 -0.569398 1 F dxy 180 -0.561446 7 C s 186 -0.540082 7 C py Vector 404 Occ=0.000000D+00 E= 9.093511D+00 MO Center= 3.3D-01, -5.6D-01, 1.7D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.934347 14 F dxy 397 0.657023 14 F dxz 425 -0.659741 15 F dxy 358 -0.565497 13 C s 456 0.499678 16 F dyy 402 -0.475002 14 F dxy 164 0.413672 6 F dxy 453 -0.411960 16 F dxx 271 0.395347 10 C s 428 -0.394844 15 F dyz Vector 405 Occ=0.000000D+00 E= 9.102022D+00 MO Center= 2.8D-01, 6.2D-02, 8.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.506056 7 C s 275 1.044507 10 C s 362 -0.848378 13 C s 271 0.831836 10 C s 180 0.783834 7 C s 101 -0.707501 4 C s 39 -0.696053 2 C s 397 0.698643 14 F dxz 455 0.612716 16 F dxz 43 -0.577750 2 C s Vector 406 Occ=0.000000D+00 E= 9.113441D+00 MO Center= -5.8D-01, 5.0D-01, 7.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.215552 13 C s 97 -1.079679 4 C s 19 0.858352 1 F dxy 275 -0.782845 10 C s 184 0.582119 7 C s 333 -0.571866 12 F s 180 -0.513520 7 C s 93 0.465122 4 C s 25 -0.447968 1 F dxy 185 -0.444435 7 C px Vector 407 Occ=0.000000D+00 E= 9.120825D+00 MO Center= -5.7D-01, 5.0D-01, -9.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.481298 4 C s 358 -1.425278 13 C s 271 1.279266 10 C s 97 1.217745 4 C s 362 -1.043882 13 C s 19 -1.003296 1 F dxy 43 -0.635803 2 C s 164 -0.563733 6 F dxy 77 -0.549175 3 F dxy 25 0.522583 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126517D+00 MO Center= 1.3D-01, -2.7D-01, 3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.438831 4 C s 358 -1.286853 13 C s 43 -0.904163 2 C s 135 0.568451 5 F dxy 93 0.564367 4 C s 354 0.558044 13 C s 217 -0.555124 8 F s 271 0.500287 10 C s 188 0.495104 7 C s 164 0.468329 6 F dxy Vector 409 Occ=0.000000D+00 E= 9.135318D+00 MO Center= -5.9D-01, 9.2D-02, -7.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.196692 10 C s 358 0.661461 13 C s 97 -0.617035 4 C s 100 -0.611049 4 C pz 362 -0.594709 13 C s 101 0.549614 4 C s 271 -0.549642 10 C s 223 -0.540077 8 F dxz 338 -0.535763 12 F dxy 43 -0.500191 2 C s Vector 410 Occ=0.000000D+00 E= 9.144171D+00 MO Center= 8.6D-01, 1.6D-01, -6.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.448474 10 C s 43 1.093821 2 C s 39 0.982365 2 C s 101 -0.865591 4 C s 251 0.742272 9 F dxy 309 -0.737349 11 F dxy 97 -0.629704 4 C s 252 0.621721 9 F dxz 225 0.615202 8 F dyz 186 -0.585647 7 C py Vector 411 Occ=0.000000D+00 E= 9.147303D+00 MO Center= 9.7D-02, -7.5D-02, -2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.459083 4 C s 93 -0.762408 4 C s 188 0.712602 7 C s 184 -0.681336 7 C s 275 -0.657195 10 C s 304 0.595110 11 F s 254 -0.505310 9 F dyz 114 -0.460747 4 C dyy 77 -0.442420 3 F dxy 358 0.442014 13 C s Vector 412 Occ=0.000000D+00 E= 9.150390D+00 MO Center= 5.2D-02, 7.2D-03, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.061083 13 C s 354 -0.808700 13 C s 184 -0.797911 7 C s 164 -0.680395 6 F dxy 35 -0.662390 2 C s 39 0.642065 2 C s 188 0.557976 7 C s 77 0.484189 3 F dxy 360 0.459324 13 C py 271 -0.456952 10 C s Vector 413 Occ=0.000000D+00 E= 9.160644D+00 MO Center= -5.0D-01, 6.2D-01, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.560445 4 C s 39 -1.141044 2 C s 97 0.788447 4 C s 188 -0.790920 7 C s 358 0.722048 13 C s 19 -0.600209 1 F dxy 338 -0.563664 12 F dxy 42 -0.502193 2 C pz 81 -0.481165 3 F dzz 43 -0.458470 2 C s Vector 414 Occ=0.000000D+00 E= 9.173399D+00 MO Center= 3.3D-01, -1.9D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.517259 10 C s 267 -1.175044 10 C s 275 1.027547 10 C s 101 -0.684757 4 C s 304 -0.579729 11 F s 39 0.525100 2 C s 333 -0.511437 12 F s 428 -0.491744 15 F dyz 285 -0.483598 10 C dxx 288 -0.485779 10 C dyy Vector 415 Occ=0.000000D+00 E= 9.181474D+00 MO Center= 1.5D-01, -1.5D-01, 3.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.961943 7 C s 271 -1.492469 10 C s 180 -1.325686 7 C s 97 -1.249297 4 C s 275 0.916670 10 C s 201 -0.849295 7 C dyy 203 -0.790000 7 C dzz 101 0.716987 4 C s 43 -0.692419 2 C s 198 -0.689887 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.192488D+00 MO Center= -3.2D-02, 4.6D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.264343 7 C s 271 -1.777816 10 C s 272 0.979061 10 C px 180 -0.882316 7 C s 100 0.870589 4 C pz 39 -0.705623 2 C s 338 -0.694012 12 F dxy 273 -0.671012 10 C py 97 -0.611869 4 C s 267 0.555821 10 C s Vector 417 Occ=0.000000D+00 E= 9.217947D+00 MO Center= 2.5D-02, -2.5D-01, -5.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.937234 2 C s 271 -1.644839 10 C s 358 -1.332795 13 C s 97 1.080768 4 C s 186 -0.876150 7 C py 35 -0.776013 2 C s 187 0.721804 7 C pz 184 -0.716557 7 C s 242 0.707353 9 F s 213 -0.641978 8 F s Vector 418 Occ=0.000000D+00 E= 9.226731D+00 MO Center= 4.8D-01, -5.5D-01, -7.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.949407 10 C s 188 2.098697 7 C s 358 -1.706193 13 C s 97 1.459012 4 C s 223 1.008930 8 F dxz 267 -0.998522 10 C s 275 -0.892902 10 C s 300 -0.783158 11 F s 100 -0.772629 4 C pz 155 -0.759374 6 F s Vector 419 Occ=0.000000D+00 E= 9.228826D+00 MO Center= -1.9D-01, -1.9D-02, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.207533 4 C s 271 -1.679244 10 C s 101 -1.218887 4 C s 93 -1.166275 4 C s 184 -1.038297 7 C s 185 0.780340 7 C px 188 0.739804 7 C s 267 0.728350 10 C s 242 -0.699808 9 F s 213 0.667457 8 F s Vector 420 Occ=0.000000D+00 E= 9.241967D+00 MO Center= 7.1D-01, -3.3D-01, 1.7D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.319498 10 C s 97 -1.119003 4 C s 359 0.788813 13 C px 457 -0.771262 16 F dyz 101 -0.765296 4 C s 184 0.759962 7 C s 43 0.714193 2 C s 275 0.666209 10 C s 396 0.648283 14 F dxy 399 0.583507 14 F dyz Vector 421 Occ=0.000000D+00 E= 9.261032D+00 MO Center= 6.1D-01, -8.6D-02, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.421832 10 C s 184 -1.164795 7 C s 428 -0.846514 15 F dyz 455 -0.818578 16 F dxz 399 0.782215 14 F dyz 275 -0.761916 10 C s 329 -0.744076 12 F s 358 -0.568657 13 C s 457 -0.571393 16 F dyz 339 -0.515571 12 F dxz Vector 422 Occ=0.000000D+00 E= 9.296093D+00 MO Center= -1.0D+00, 1.1D+00, -1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.955253 4 C s 39 1.733626 2 C s 271 -1.046346 10 C s 184 -0.970433 7 C s 93 -0.897320 4 C s 275 0.793268 10 C s 78 0.744396 3 F dxz 80 -0.703476 3 F dyz 20 -0.696860 1 F dxz 40 0.694761 2 C px Vector 423 Occ=0.000000D+00 E= 9.309760D+00 MO Center= -1.1D+00, 2.8D-01, -6.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.184909 10 C s 184 1.995627 7 C s 358 1.560646 13 C s 97 -1.329072 4 C s 20 0.746344 1 F dxz 180 -0.645438 7 C s 93 0.561065 4 C s 19 0.554891 1 F dxy 225 -0.543847 8 F dyz 267 0.542171 10 C s Vector 424 Occ=0.000000D+00 E= 9.321991D+00 MO Center= 3.1D-01, -1.7D-01, -4.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.188562 7 C s 274 0.688422 10 C pz 341 -0.649111 12 F dyz 310 -0.575732 11 F dxz 165 0.552250 6 F dxz 43 -0.539988 2 C s 312 0.539171 11 F dyz 251 -0.533643 9 F dxy 39 -0.507713 2 C s 222 0.509583 8 F dxy Vector 425 Occ=0.000000D+00 E= 9.341075D+00 MO Center= 3.2D-01, 2.6D-01, -4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.944615 4 C s 184 -0.945978 7 C s 341 -0.854844 12 F dyz 362 0.695956 13 C s 275 -0.566571 10 C s 347 0.553911 12 F dyz 358 -0.520547 13 C s 289 0.480736 10 C dyz 101 -0.475724 4 C s 225 0.466282 8 F dyz Vector 426 Occ=0.000000D+00 E= 9.375644D+00 MO Center= 3.6D-01, -4.1D-01, 6.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.806608 7 C s 271 1.676525 10 C s 39 -1.278307 2 C s 358 -0.933351 13 C s 267 -0.912092 10 C s 180 -0.787465 7 C s 310 0.775401 11 F dxz 399 -0.640151 14 F dyz 35 0.573460 2 C s 455 -0.517729 16 F dxz Vector 427 Occ=0.000000D+00 E= 9.413936D+00 MO Center= 7.7D-01, -2.7D-01, 8.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.372539 7 C s 271 -1.643984 10 C s 39 -1.508324 2 C s 97 1.487753 4 C s 180 -1.157081 7 C s 267 0.948538 10 C s 310 0.853648 11 F dxz 358 -0.651390 13 C s 399 0.625252 14 F dyz 198 -0.577061 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.436014D+00 MO Center= 1.7D-01, 3.2D-01, -4.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.191496 4 C s 184 0.977699 7 C s 188 -0.891473 7 C s 289 -0.872018 10 C dyz 341 0.759842 12 F dyz 275 -0.732056 10 C s 185 -0.706862 7 C px 55 -0.661921 2 C dxz 271 -0.642048 10 C s 358 -0.620277 13 C s Vector 429 Occ=0.000000D+00 E= 9.461167D+00 MO Center= 6.5D-01, -4.2D-01, -5.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.075091 4 C s 271 -1.636985 10 C s 222 -1.069068 8 F dxy 358 0.934209 13 C s 93 -0.920617 4 C s 341 -0.877133 12 F dyz 228 0.732394 8 F dxy 267 0.660133 10 C s 184 -0.643745 7 C s 347 0.607746 12 F dyz Vector 430 Occ=0.000000D+00 E= 9.508738D+00 MO Center= -5.2D-01, -1.5D-01, -9.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.722596 7 C s 275 -1.331769 10 C s 115 1.077913 4 C dyz 113 -0.847598 4 C dxz 271 0.790203 10 C s 199 0.667977 7 C dxy 57 0.659256 2 C dyz 39 -0.617282 2 C s 200 -0.603947 7 C dxz 55 -0.588973 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.552415D+00 MO Center= -7.6D-01, 1.5D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.280412 4 C s 39 -2.119723 2 C s 184 -2.105966 7 C s 188 1.915830 7 C s 101 -1.081170 4 C s 271 0.923867 10 C s 116 -0.891472 4 C dzz 358 -0.892023 13 C s 58 0.817531 2 C dzz 165 -0.752575 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579417D+00 MO Center= 4.1D-01, 4.9D-01, -7.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.782204 10 C s 271 -1.458174 10 C s 101 -1.221096 4 C s 184 1.167455 7 C s 97 0.918025 4 C s 358 0.918958 13 C s 188 -0.887227 7 C s 338 0.828411 12 F dxy 286 -0.811916 10 C dxy 39 -0.761599 2 C s Vector 433 Occ=0.000000D+00 E= 9.601924D+00 MO Center= -1.5D-02, 1.8D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.475334 4 C s 39 -0.984201 2 C s 225 -0.771820 8 F dyz 338 -0.775327 12 F dxy 286 0.747500 10 C dxy 202 0.681698 7 C dyz 271 -0.659732 10 C s 112 -0.645473 4 C dxy 267 0.613764 10 C s 344 0.598133 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607798D+00 MO Center= -3.9D-01, -3.2D-01, -8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.255758 4 C s 200 1.065356 7 C dxz 112 -0.865577 4 C dxy 113 0.849183 4 C dxz 93 -0.812182 4 C s 202 -0.685995 7 C dyz 225 0.682353 8 F dyz 289 -0.673255 10 C dyz 39 -0.593868 2 C s 252 -0.592710 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.658686D+00 MO Center= 6.7D-01, -2.5D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.294012 13 C s 372 -1.051738 13 C dxx 416 0.946243 15 F s 373 -0.934224 13 C dxy 396 0.886661 14 F dxy 402 -0.719398 14 F dxy 426 -0.708976 15 F dxz 290 0.699146 10 C dzz 287 0.632438 10 C dxz 432 0.602100 15 F dxz Vector 436 Occ=0.000000D+00 E= 9.675830D+00 MO Center= 5.6D-01, -3.5D-01, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.395565 7 C s 376 1.169309 13 C dyz 275 1.089257 10 C s 373 1.079008 13 C dxy 445 1.026874 16 F s 455 1.015455 16 F dxz 271 -1.008616 10 C s 461 -0.857531 16 F dxz 289 0.812353 10 C dyz 287 -0.767538 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.736979D+00 MO Center= 4.1D-02, -1.6D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.012583 13 C s 184 2.502081 7 C s 275 2.422668 10 C s 271 -2.250554 10 C s 362 -1.700430 13 C s 375 -1.495405 13 C dyy 97 -1.410112 4 C s 372 -1.353558 13 C dxx 387 1.321324 14 F s 39 1.271321 2 C s Vector 438 Occ=0.000000D+00 E= 9.756458D+00 MO Center= -6.8D-01, 2.4D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.457916 13 C s 39 -2.968323 2 C s 97 1.761046 4 C s 275 1.768116 10 C s 68 -1.369085 3 F s 362 -1.294132 13 C s 375 -1.253367 13 C dyy 372 -1.202282 13 C dxx 387 1.070324 14 F s 58 1.034922 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.770197D+00 MO Center= -1.2D+00, 1.5D+00, -5.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.051660 1 F s 101 1.588249 4 C s 42 -1.566538 2 C pz 68 -1.508415 3 F s 188 1.488701 7 C s 100 -1.237213 4 C pz 43 -1.173800 2 C s 22 -1.120714 1 F dyz 38 -1.111040 2 C pz 57 -1.072040 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795646D+00 MO Center= 6.3D-01, 2.2D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.984862 12 F s 188 1.796051 7 C s 273 -1.687503 10 C py 300 -1.660207 11 F s 97 1.483457 4 C s 271 1.448283 10 C s 184 -1.325085 7 C s 445 1.276490 16 F s 362 -1.217124 13 C s 304 -1.179160 11 F s Vector 441 Occ=0.000000D+00 E= 9.804994D+00 MO Center= 5.1D-01, 1.2D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.006381 12 F s 242 1.506141 9 F s 275 -1.485753 10 C s 155 1.429315 6 F s 416 1.309421 15 F s 271 1.244604 10 C s 288 -1.211202 10 C dyy 126 -1.189862 5 F s 273 -1.180677 10 C py 331 -1.114950 12 F py Vector 442 Occ=0.000000D+00 E= 9.817274D+00 MO Center= -4.7D-01, -3.1D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.602297 5 F s 271 2.214836 10 C s 100 -1.807761 4 C pz 300 1.706093 11 F s 101 -1.191721 4 C s 272 -1.185435 10 C px 213 1.161517 8 F s 130 1.054782 5 F s 285 -1.052929 10 C dxx 129 -1.012454 5 F pz Vector 443 Occ=0.000000D+00 E= 9.830689D+00 MO Center= 4.2D-01, -1.1D+00, -4.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.822464 8 F s 271 -2.311688 10 C s 186 2.239619 7 C py 184 2.207032 7 C s 39 -1.880081 2 C s 215 1.507649 8 F py 201 -1.365081 7 C dyy 242 -1.360708 9 F s 101 -1.249149 4 C s 217 1.097228 8 F s Vector 444 Occ=0.000000D+00 E= 9.848760D+00 MO Center= -3.5D-01, -3.2D-01, -2.0D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.595874 4 C s 155 2.323229 6 F s 387 1.404833 14 F s 416 -1.391107 15 F s 271 -1.333737 10 C s 116 -1.237543 4 C dzz 68 1.202000 3 F s 360 1.149795 13 C py 99 1.066630 4 C py 158 1.066434 6 F pz Vector 445 Occ=0.000000D+00 E= 9.853909D+00 MO Center= 7.6D-01, 4.1D-02, 1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.176546 7 C s 242 2.550265 9 F s 97 -2.209592 4 C s 187 1.668296 7 C pz 359 1.515179 13 C px 416 -1.496464 15 F s 358 -1.380889 13 C s 445 1.324957 16 F s 43 1.303900 2 C s 101 -1.285995 4 C s Vector 446 Occ=0.000000D+00 E= 9.871291D+00 MO Center= 7.6D-01, -2.5D-01, 1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.219067 7 C s 271 1.919608 10 C s 242 -1.802740 9 F s 184 -1.716858 7 C s 300 1.532878 11 F s 445 1.478707 16 F s 213 -1.187274 8 F s 359 1.163555 13 C px 329 -1.145274 12 F s 187 -1.097339 7 C pz Vector 447 Occ=0.000000D+00 E= 9.877000D+00 MO Center= 5.2D-01, -3.2D-01, 4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.231627 4 C s 271 -2.130898 10 C s 275 1.904599 10 C s 300 -1.683270 11 F s 387 -1.602473 14 F s 155 1.451426 6 F s 213 -1.314384 8 F s 329 -1.256815 12 F s 358 1.211877 13 C s 272 1.182278 10 C px Vector 448 Occ=0.000000D+00 E= 2.299564D+01 MO Center= -9.0D-01, 1.3D+00, -6.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.692451 3 F s 275 -5.020271 10 C s 6 -4.491935 1 F s 68 3.996663 3 F s 188 3.498349 7 C s 101 -3.401066 4 C s 10 -3.187343 1 F s 412 -2.531506 15 F s 362 2.387451 13 C s 76 -2.280201 3 F dxx Vector 449 Occ=0.000000D+00 E= 2.301220D+01 MO Center= 1.1D+00, 1.0D-01, 2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.465167 15 F s 416 4.719679 15 F s 275 -4.173455 10 C s 441 -3.837419 16 F s 445 -2.878864 16 F s 424 -2.604821 15 F dxx 427 -2.592949 15 F dyy 429 -2.599148 15 F dzz 188 2.489291 7 C s 296 2.401074 11 F s Vector 450 Occ=0.000000D+00 E= 2.306376D+01 MO Center= 3.7D-01, -6.8D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 6.023192 14 F s 101 -4.911798 4 C s 387 4.498805 14 F s 441 -3.663431 16 F s 412 -3.211281 15 F s 445 -2.691324 16 F s 395 -2.433536 14 F dxx 398 -2.440006 14 F dyy 400 -2.431038 14 F dzz 416 -2.419880 15 F s Vector 451 Occ=0.000000D+00 E= 2.317142D+01 MO Center= -1.6D-01, -2.1D-01, -1.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.246718 6 F s 296 4.282101 11 F s 155 4.066258 6 F s 300 3.346623 11 F s 64 -3.145976 3 F s 188 -3.137685 7 C s 122 -2.351329 5 F s 68 -2.276608 3 F s 101 2.233553 4 C s 163 -2.128926 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323364D+01 MO Center= -1.9D-01, 2.3D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.852448 9 F s 242 4.270422 9 F s 6 4.248578 1 F s 209 -3.345205 8 F s 10 3.154592 1 F s 213 -2.924122 8 F s 43 2.822866 2 C s 64 2.477620 3 F s 250 -2.006209 9 F dxx 253 -2.001547 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327628D+01 MO Center= 2.7D-01, 1.8D-01, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.007176 11 F s 300 3.530219 11 F s 325 -3.283056 12 F s 64 3.114156 3 F s 329 -2.874933 12 F s 43 2.832298 2 C s 151 -2.753133 6 F s 209 2.560083 8 F s 68 2.468367 3 F s 155 -2.419296 6 F s Vector 454 Occ=0.000000D+00 E= 2.331986D+01 MO Center= 4.3D-02, -3.1D-01, 6.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 3.833412 14 F s 209 3.605929 8 F s 275 -3.534224 10 C s 213 3.364687 8 F s 6 3.303568 1 F s 387 3.207645 14 F s 188 3.165592 7 C s 441 3.139400 16 F s 10 2.836039 1 F s 362 2.793793 13 C s Vector 455 Occ=0.000000D+00 E= 2.335771D+01 MO Center= -2.9D-02, -9.0D-02, 7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.973795 16 F s 445 4.082212 16 F s 101 -3.992944 4 C s 383 3.201644 14 F s 6 -2.872333 1 F s 238 2.665341 9 F s 387 2.590688 14 F s 362 2.434537 13 C s 242 2.353635 9 F s 151 -2.321236 6 F s Vector 456 Occ=0.000000D+00 E= 2.348082D+01 MO Center= 2.6D-01, -2.4D-01, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.201078 7 C s 275 -10.783245 10 C s 101 -9.127703 4 C s 325 -3.880355 12 F s 122 -3.747825 5 F s 209 3.526228 8 F s 238 3.507749 9 F s 329 -3.365164 12 F s 126 -3.257351 5 F s 213 2.830211 8 F s Vector 457 Occ=0.000000D+00 E= 2.350989D+01 MO Center= -3.3D-01, -1.9D-01, -1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.748718 4 C s 275 -11.327002 10 C s 43 -6.230591 2 C s 362 5.756841 13 C s 122 5.156858 5 F s 126 4.813938 5 F s 325 -4.156022 12 F s 329 -3.834264 12 F s 151 3.253021 6 F s 97 -2.934136 4 C s Vector 458 Occ=0.000000D+00 E= 2.353715D+01 MO Center= 4.7D-01, -2.4D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.287677 7 C s 362 -5.295225 13 C s 238 4.369513 9 F s 184 -4.279518 7 C s 242 4.291637 9 F s 209 4.137845 8 F s 213 3.998477 8 F s 43 -3.764554 2 C s 325 3.524367 12 F s 275 3.496782 10 C s Vector 459 Occ=0.000000D+00 E= 3.555520D+01 MO Center= -8.5D-01, 3.3D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.648676 2 C s 97 6.885025 4 C s 184 6.116856 7 C s 35 3.361677 2 C s 31 -3.016959 2 C s 358 3.012004 13 C s 271 2.950154 10 C s 93 2.376723 4 C s 89 -2.283667 4 C s 56 -2.250599 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579368D+01 MO Center= 1.0D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.798699 10 C s 39 -7.880551 2 C s 358 6.408027 13 C s 184 4.153454 7 C s 263 -2.854519 10 C s 267 2.720434 10 C s 290 -2.558018 10 C dzz 31 2.530895 2 C s 97 -2.473587 4 C s 354 2.430525 13 C s Vector 461 Occ=0.000000D+00 E= 3.600780D+01 MO Center= -2.5D-01, -7.4D-02, 3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.578642 13 C s 97 -8.729016 4 C s 39 7.981395 2 C s 184 -3.482884 7 C s 350 -3.122334 13 C s 375 -2.940849 13 C dyy 377 -2.926527 13 C dzz 372 -2.911394 13 C dxx 89 2.486720 4 C s 111 2.401397 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.637133D+01 MO Center= -3.3D-01, -1.9D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.939122 4 C s 358 7.948500 13 C s 184 -7.369296 7 C s 39 -5.448114 2 C s 271 -4.810961 10 C s 89 -3.172831 4 C s 116 -3.056051 4 C dzz 114 -2.986744 4 C dyy 111 -2.942196 4 C dxx 93 2.384349 4 C s Vector 463 Occ=0.000000D+00 E= 3.640275D+01 MO Center= 6.3D-01, -1.4D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -12.262209 10 C s 184 11.955920 7 C s 358 5.136414 13 C s 39 -3.390276 2 C s 176 -3.150591 7 C s 263 3.139961 10 C s 285 3.093633 10 C dxx 201 -3.060652 7 C dyy 198 -3.040694 7 C dxx 288 3.045802 10 C dyy Vector 464 Occ=0.000000D+00 E= 8.519215D+01 MO Center= 5.4D-02, 7.9D-01, 5.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.045087 15 F s 412 2.981250 15 F s 64 -2.654269 3 F s 101 2.633733 4 C s 68 -2.589547 3 F s 275 2.472151 10 C s 408 -2.432564 15 F s 6 2.374910 1 F s 10 2.294346 1 F s 60 2.157861 3 F s Vector 465 Occ=0.000000D+00 E= 8.526080D+01 MO Center= 1.5D-01, 7.0D-01, 6.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.705293 10 C s 188 -3.428936 7 C s 416 -3.024467 15 F s 412 -2.945901 15 F s 64 -2.829908 3 F s 68 -2.785580 3 F s 408 2.398521 15 F s 60 2.298593 3 F s 101 2.145853 4 C s 362 -2.089132 13 C s Vector 466 Occ=0.000000D+00 E= 8.544392D+01 MO Center= 3.0D-01, -7.4D-01, 1.7D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.996802 4 C s 387 -3.932497 14 F s 383 -3.764561 14 F s 379 3.076200 14 F s 445 2.437016 16 F s 441 2.364966 16 F s 43 -2.313133 2 C s 188 -2.319047 7 C s 378 -2.010072 14 F s 416 2.001591 15 F s Vector 467 Occ=0.000000D+00 E= 8.580238D+01 MO Center= -3.0D-01, -1.7D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.589017 6 F s 151 3.271951 6 F s 147 -2.676294 6 F s 300 2.682743 11 F s 296 2.435872 11 F s 68 -2.067001 3 F s 64 -2.030856 3 F s 188 -2.024832 7 C s 292 -1.997244 11 F s 184 -1.937256 7 C s Vector 468 Occ=0.000000D+00 E= 8.606045D+01 MO Center= -4.2D-01, 4.6D-01, -8.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.379103 9 F s 43 3.133767 2 C s 10 3.049112 1 F s 6 2.871883 1 F s 238 2.667348 9 F s 2 -2.317049 1 F s 234 -2.236447 9 F s 68 2.177806 3 F s 213 -1.964794 8 F s 64 1.922902 3 F s Vector 469 Occ=0.000000D+00 E= 8.621024D+01 MO Center= 4.2D-01, -2.7D-02, -3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.771190 8 F s 300 2.772633 11 F s 43 2.541098 2 C s 329 -2.515839 12 F s 296 2.224339 11 F s 209 2.173971 8 F s 325 -1.987555 12 F s 68 1.867664 3 F s 242 -1.873616 9 F s 292 -1.850240 11 F s Vector 470 Occ=0.000000D+00 E= 8.641825D+01 MO Center= 1.3D-01, -2.4D-01, 6.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.436735 10 C s 213 3.268875 8 F s 10 2.790760 1 F s 188 2.503719 7 C s 209 2.488387 8 F s 6 2.335199 1 F s 300 -2.138232 11 F s 387 2.138538 14 F s 362 2.116847 13 C s 205 -2.080644 8 F s Vector 471 Occ=0.000000D+00 E= 8.647384D+01 MO Center= 6.5D-02, -2.4D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.629990 4 C s 445 -4.290954 16 F s 441 -3.699114 16 F s 437 3.012409 16 F s 362 -2.710193 13 C s 387 -2.617398 14 F s 188 -2.596538 7 C s 383 -2.316471 14 F s 155 2.123777 6 F s 300 -2.006340 11 F s Vector 472 Occ=0.000000D+00 E= 8.692126D+01 MO Center= 5.4D-01, -1.4D-01, -4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.069208 7 C s 275 -11.438745 10 C s 101 -7.417340 4 C s 329 -3.212459 12 F s 362 2.745496 13 C s 242 2.669292 9 F s 325 -2.611052 12 F s 213 2.555440 8 F s 238 2.367264 9 F s 126 -2.343836 5 F s Vector 473 Occ=0.000000D+00 E= 8.704587D+01 MO Center= -3.3D-01, -1.8D-01, -8.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.860611 4 C s 275 -10.639379 10 C s 362 6.090692 13 C s 43 -5.552702 2 C s 126 4.254909 5 F s 329 -3.528190 12 F s 122 3.240348 5 F s 118 -2.691860 5 F s 325 -2.704286 12 F s 155 2.640892 6 F s Vector 474 Occ=0.000000D+00 E= 8.718093D+01 MO Center= 2.9D-01, -3.6D-01, -6.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.864978 7 C s 362 -4.420230 13 C s 43 -4.089325 2 C s 184 -4.085910 7 C s 242 3.967486 9 F s 213 3.611766 8 F s 126 3.179249 5 F s 329 2.922850 12 F s 238 2.781110 9 F s 209 2.537191 8 F s center of mass -------------- x = 0.04105738 y = 0.00115758 z = 0.03326900 moments of inertia (a.u.) ------------------ 3439.463346371940 320.508728677838 -786.435100958876 320.508728677838 3970.974026738652 220.123837838184 -786.435100958876 220.123837838184 2944.756557483955 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.716300 -1.389318 -1.389318 2.062336 1 0 1 0 0.118076 -0.605257 -0.605257 1.328590 1 0 0 1 -0.036629 -1.330504 -1.330504 2.624380 2 2 0 0 -60.254339 -452.933010 -452.933010 845.611681 2 1 1 0 -1.460886 79.206531 79.206531 -159.873949 2 1 0 1 2.066109 -191.281681 -191.281681 384.629470 2 0 2 0 -65.707999 -320.762376 -320.762376 575.816753 2 0 1 1 -0.684546 53.796907 53.796907 -108.278361 2 0 0 2 -65.012016 -566.586283 -566.586283 1068.160550 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -3.061386 3.403322 0.254198 -0.000150 -0.001689 0.002806 2 C -3.317447 2.209298 -1.993959 -0.003404 0.001132 -0.001171 3 F -2.103948 3.531879 -3.818638 0.001847 -0.000830 -0.003223 4 C -2.209045 -0.477967 -1.822053 0.001800 0.002444 0.001996 5 F -3.399307 -1.695471 0.086831 -0.000981 -0.000772 -0.002215 6 F -2.862648 -1.639180 -4.008818 0.000248 0.001034 0.002066 7 C 0.697313 -0.895644 -1.546713 -0.000967 0.004139 0.003144 8 F 1.077126 -3.425897 -1.598452 0.002443 -0.000987 -0.002420 9 F 1.828005 0.073240 -3.617327 0.000786 -0.003428 -0.001603 10 C 2.164308 0.165797 0.784826 -0.006785 -0.000641 0.001939 11 F 4.571037 -0.625164 0.473876 -0.001670 0.001835 0.001136 12 F 2.164102 2.705591 0.695166 0.002641 -0.002236 0.000425 13 C 1.363637 -0.658570 3.491578 -0.000598 -0.002440 0.007294 14 F 0.913026 -3.132470 3.565389 0.000857 0.001444 -0.003301 15 F 3.255072 -0.110694 5.063030 0.002207 0.000177 -0.003155 16 F -0.693632 0.605833 4.194465 0.001758 0.001658 -0.003717 17 H -5.317281 2.052189 -2.465179 -0.000033 -0.000841 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.41 | ---------------------------------------- | WALL | 0.01 | 4.47 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -1289.81831610 -3.5D-03 0.00404 0.00126 0.04531 0.11604 95.7 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35385 0.00166 2 Stretch 2 3 1.35445 0.00274 3 Stretch 2 4 1.54094 -0.00130 4 Stretch 2 17 1.09042 0.00010 5 Stretch 4 5 1.35358 -0.00083 6 Stretch 4 6 1.35510 -0.00230 7 Stretch 4 7 1.56060 0.00071 8 Stretch 7 8 1.35423 0.00139 9 Stretch 7 9 1.34962 0.00035 10 Stretch 7 10 1.56218 -0.00037 11 Stretch 10 11 1.35066 -0.00228 12 Stretch 10 12 1.34484 -0.00225 13 Stretch 10 13 1.55610 -0.00404 14 Stretch 13 14 1.33124 -0.00167 15 Stretch 13 15 1.33319 -0.00027 16 Stretch 13 16 1.33087 -0.00164 17 Bend 1 2 3 109.74481 0.00213 18 Bend 1 2 4 109.92081 -0.00178 19 Bend 1 2 17 109.49149 0.00072 20 Bend 2 4 5 107.82945 -0.00052 21 Bend 2 4 6 105.71822 -0.00061 22 Bend 2 4 7 120.75270 0.00162 23 Bend 3 2 4 109.78407 -0.00171 24 Bend 3 2 17 109.66373 0.00078 25 Bend 4 2 17 108.21312 -0.00017 26 Bend 4 7 8 106.52344 0.00003 27 Bend 4 7 9 107.89702 -0.00043 28 Bend 4 7 10 120.83369 0.00165 29 Bend 5 4 6 107.61793 -0.00023 30 Bend 5 4 7 108.75343 0.00014 31 Bend 6 4 7 105.48833 -0.00059 32 Bend 7 10 11 105.12556 -0.00060 33 Bend 7 10 12 109.35550 0.00021 34 Bend 7 10 13 119.39853 0.00229 35 Bend 8 7 9 107.06129 -0.00100 36 Bend 8 7 10 107.32044 -0.00062 37 Bend 9 7 10 106.51759 0.00007 38 Bend 10 13 14 110.57670 -0.00202 39 Bend 10 13 15 107.98481 -0.00253 40 Bend 10 13 16 109.81850 -0.00278 41 Bend 11 10 12 107.78685 -0.00032 42 Bend 11 10 13 106.38002 -0.00100 43 Bend 12 10 13 108.21703 -0.00081 44 Bend 14 13 15 109.27061 0.00211 45 Bend 14 13 16 109.85714 0.00262 46 Bend 15 13 16 109.29730 0.00259 47 Torsion 1 2 4 5 56.70011 0.00034 48 Torsion 1 2 4 6 171.58559 -0.00046 49 Torsion 1 2 4 7 -69.05673 -0.00069 50 Torsion 2 4 7 8 -176.43505 0.00081 51 Torsion 2 4 7 9 -61.76478 -0.00054 52 Torsion 2 4 7 10 60.96724 0.00043 53 Torsion 3 2 4 5 177.51278 0.00076 54 Torsion 3 2 4 6 -67.60174 -0.00004 55 Torsion 3 2 4 7 51.75593 -0.00027 56 Torsion 4 7 10 11 177.37564 0.00001 57 Torsion 4 7 10 12 -67.13476 -0.00058 58 Torsion 4 7 10 13 58.19250 0.00037 59 Torsion 5 4 2 17 -62.82900 0.00061 60 Torsion 5 4 7 8 58.23562 0.00007 61 Torsion 5 4 7 9 172.90589 -0.00128 62 Torsion 5 4 7 10 -64.36208 -0.00031 63 Torsion 6 4 2 17 52.05648 -0.00019 64 Torsion 6 4 7 8 -56.96351 0.00057 65 Torsion 6 4 7 9 57.70676 -0.00078 66 Torsion 6 4 7 10 -179.56121 0.00019 67 Torsion 7 4 2 17 171.41416 -0.00042 68 Torsion 7 10 13 14 43.46930 -0.00071 69 Torsion 7 10 13 15 162.97421 -0.00088 70 Torsion 7 10 13 16 -77.92731 -0.00084 71 Torsion 8 7 10 11 55.15992 -0.00070 72 Torsion 8 7 10 12 170.64953 -0.00129 73 Torsion 8 7 10 13 -64.02321 -0.00034 74 Torsion 9 7 10 11 -59.23600 0.00071 75 Torsion 9 7 10 12 56.25361 0.00012 76 Torsion 9 7 10 13 -178.41913 0.00107 77 Torsion 11 10 13 14 -75.07180 -0.00058 78 Torsion 11 10 13 15 44.43311 -0.00075 79 Torsion 11 10 13 16 163.53159 -0.00072 80 Torsion 12 10 13 14 169.33753 0.00069 81 Torsion 12 10 13 15 -71.15755 0.00052 82 Torsion 12 10 13 16 47.94093 0.00056 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 96.1 Time prior to 1st pass: 96.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8174259524 -2.78D+03 6.80D-04 9.62D-03 97.9 d= 0,ls=0.0,diis 2 -1289.8188885819 -1.46D-03 4.88D-05 2.38D-04 99.8 d= 0,ls=0.0,diis 3 -1289.8188850871 3.49D-06 2.39D-05 3.78D-04 101.7 d= 0,ls=0.0,diis 4 -1289.8189116539 -2.66D-05 4.68D-06 9.45D-06 103.5 d= 0,ls=0.0,diis 5 -1289.8189122513 -5.97D-07 1.74D-06 1.32D-06 105.4 Total DFT energy = -1289.818912251296 One electron energy = -4754.690620416421 Coulomb energy = 2118.850112272808 Exchange-Corr. energy = -142.666987876232 Nuclear repulsion energy = 1488.688583768549 Numeric. integr. density = 130.000025302897 Total iterative time = 9.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475927D+01 MO Center= 4.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466837 14 F s 387 0.027584 14 F s Vector 2 Occ=2.000000D+00 E=-2.475820D+01 MO Center= -3.8D-01, 3.0D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548732 16 F s 437 0.466806 16 F s 445 0.028102 16 F s Vector 3 Occ=2.000000D+00 E=-2.475747D+01 MO Center= 1.7D+00, -5.1D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548713 15 F s 408 0.466905 15 F s 416 0.025963 15 F s 275 -0.025703 10 C s Vector 4 Occ=2.000000D+00 E=-2.475735D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548754 12 F s 321 0.466699 12 F s 275 0.056356 10 C s 329 0.031644 12 F s 362 -0.028778 13 C s Vector 5 Occ=2.000000D+00 E=-2.475683D+01 MO Center= -1.8D+00, -9.0D-01, 6.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548758 5 F s 118 0.466694 5 F s 101 0.057808 4 C s 126 0.031735 5 F s 43 -0.028318 2 C s Vector 6 Occ=2.000000D+00 E=-2.475353D+01 MO Center= 2.4D+00, -3.3D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548740 11 F s 292 0.466781 11 F s 275 0.045491 10 C s 300 0.029604 11 F s Vector 7 Occ=2.000000D+00 E=-2.475329D+01 MO Center= 9.7D-01, 4.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466714 9 F s 188 0.052199 7 C s 242 0.031653 9 F s Vector 8 Occ=2.000000D+00 E=-2.475278D+01 MO Center= -1.5D+00, -8.7D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548737 6 F s 147 0.466787 6 F s 101 0.044629 4 C s 155 0.029471 6 F s Vector 9 Occ=2.000000D+00 E=-2.475253D+01 MO Center= 5.7D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548752 8 F s 205 0.466714 8 F s 188 0.053602 7 C s 213 0.031620 8 F s Vector 10 Occ=2.000000D+00 E=-2.474139D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548713 3 F s 60 0.466883 3 F s 68 0.026070 3 F s Vector 11 Occ=2.000000D+00 E=-2.474129D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548722 1 F s 2 0.466831 1 F s 10 0.027083 1 F s Vector 12 Occ=2.000000D+00 E=-1.047910D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565580 13 C s 350 0.453213 13 C s 358 0.100553 13 C s 377 -0.026180 13 C dzz 372 -0.025173 13 C dxx 375 -0.025261 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042427D+01 MO Center= 1.1D+00, 8.4D-02, 3.9D-01, r^2= 4.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.563322 10 C s 263 0.451303 10 C s 271 0.100973 10 C s 175 0.049408 7 C s 176 0.039678 7 C s 290 -0.027344 10 C dzz 285 -0.026066 10 C dxx 288 -0.025154 10 C dyy Vector 14 Occ=2.000000D+00 E=-1.042326D+01 MO Center= 3.8D-01, -4.8D-01, -8.2D-01, r^2= 4.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.563288 7 C s 176 0.451230 7 C s 184 0.101025 7 C s 262 -0.049473 10 C s 263 -0.039531 10 C s 198 -0.026693 7 C dxx 203 -0.026189 7 C dzz 201 -0.025466 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041644D+01 MO Center= -1.2D+00, -2.6D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565425 4 C s 89 0.452987 4 C s 97 0.106242 4 C s 111 -0.027124 4 C dxx 114 -0.026867 4 C dyy 116 -0.026238 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039516D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565424 2 C s 31 0.453144 2 C s 39 0.091465 2 C s Vector 17 Occ=2.000000D+00 E=-1.369026D+00 MO Center= 6.9D-01, -3.9D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 0.279846 14 F s 412 0.278424 15 F s 441 0.278479 16 F s 387 0.216023 14 F s 445 0.215251 16 F s 354 0.210860 13 C s 416 0.206996 15 F s 379 -0.094386 14 F s 408 -0.093574 15 F s 437 -0.093960 16 F s Vector 18 Occ=2.000000D+00 E=-1.341429D+00 MO Center= 1.5D-01, -4.8D-01, -7.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.247138 9 F s 209 0.241018 8 F s 242 0.204195 9 F s 213 0.199712 8 F s 151 0.192547 6 F s 122 0.186947 5 F s 155 0.159191 6 F s 126 0.154635 5 F s 180 0.151990 7 C s 296 0.149039 11 F s Vector 19 Occ=2.000000D+00 E=-1.326148D+00 MO Center= 3.9D-02, 1.4D-02, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263371 12 F s 122 0.252046 5 F s 296 -0.249203 11 F s 151 0.226683 6 F s 329 -0.204958 12 F s 126 0.199506 5 F s 300 -0.197042 11 F s 155 0.182192 6 F s 101 0.139052 4 C s 267 -0.126695 10 C s Vector 20 Occ=2.000000D+00 E=-1.312465D+00 MO Center= 1.4D-01, 2.7D-01, -6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.254177 8 F s 238 0.234023 9 F s 325 -0.224257 12 F s 6 -0.209401 1 F s 64 -0.193966 3 F s 213 0.189040 8 F s 242 0.178355 9 F s 329 -0.164757 12 F s 10 -0.159069 1 F s 296 -0.152966 11 F s Vector 21 Occ=2.000000D+00 E=-1.304859D+00 MO Center= -1.1D+00, 8.2D-01, -9.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.303116 3 F s 6 0.291160 1 F s 68 0.223242 3 F s 122 -0.217603 5 F s 10 0.215575 1 F s 151 -0.173541 6 F s 126 -0.159550 5 F s 238 0.146110 9 F s 155 -0.123438 6 F s 35 0.120874 2 C s Vector 22 Occ=2.000000D+00 E=-1.278287D+00 MO Center= 4.1D-01, -2.8D-01, 1.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.405174 16 F s 383 -0.314475 14 F s 445 0.283706 16 F s 387 -0.213554 14 F s 296 -0.188201 11 F s 325 0.149121 12 F s 437 -0.134065 16 F s 300 -0.132550 11 F s 329 0.104216 12 F s 379 0.103745 14 F s Vector 23 Occ=2.000000D+00 E=-1.274608D+00 MO Center= 1.1D+00, -4.7D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.459149 15 F s 416 0.319912 15 F s 383 -0.317707 14 F s 387 -0.227328 14 F s 408 -0.151475 15 F s 441 -0.120960 16 F s 275 -0.110680 10 C s 379 0.105149 14 F s 407 -0.098455 15 F s 445 -0.086276 16 F s Vector 24 Occ=2.000000D+00 E=-1.268430D+00 MO Center= -3.0D-01, -6.1D-01, -8.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.294910 6 F s 209 -0.260017 8 F s 122 -0.239187 5 F s 238 0.224624 9 F s 155 0.220236 6 F s 213 -0.192054 8 F s 126 -0.176147 5 F s 242 0.168837 9 F s 296 -0.136909 11 F s 383 0.123002 14 F s Vector 25 Occ=2.000000D+00 E=-1.264477D+00 MO Center= 2.8D-01, -8.3D-02, -5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.292763 11 F s 151 0.247313 6 F s 325 -0.241074 12 F s 122 -0.227557 5 F s 300 0.209819 11 F s 441 0.186137 16 F s 329 -0.173450 12 F s 155 0.170812 6 F s 126 -0.163019 5 F s 238 -0.133079 9 F s Vector 26 Occ=2.000000D+00 E=-1.260919D+00 MO Center= 6.6D-01, -4.3D-01, -7.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.317404 8 F s 238 -0.301617 9 F s 213 0.233154 8 F s 325 0.226314 12 F s 242 -0.220864 9 F s 296 -0.219837 11 F s 329 0.168354 12 F s 300 -0.162838 11 F s 122 -0.161946 5 F s 151 0.137824 6 F s Vector 27 Occ=2.000000D+00 E=-1.249415D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.396610 1 F s 64 -0.397715 3 F s 10 0.276995 1 F s 68 -0.274724 3 F s 151 0.133636 6 F s 2 -0.130816 1 F s 60 0.130968 3 F s 122 -0.127683 5 F s 155 0.098586 6 F s 126 -0.097155 5 F s Vector 28 Occ=2.000000D+00 E=-8.602505D-01 MO Center= 1.3D-01, -1.7D-01, -3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289830 7 C s 267 0.264253 10 C s 93 0.244896 4 C s 275 -0.172564 10 C s 101 -0.168196 4 C s 43 0.157328 2 C s 362 0.141027 13 C s 354 0.132675 13 C s 188 -0.124682 7 C s 35 0.121241 2 C s Vector 29 Occ=2.000000D+00 E=-8.210555D-01 MO Center= -3.0D-01, 1.3D-01, -9.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276951 4 C s 267 -0.255605 10 C s 35 0.241353 2 C s 354 -0.214784 13 C s 101 -0.190338 4 C s 275 0.159414 10 C s 151 -0.119688 6 F s 296 0.108461 11 F s 122 -0.104166 5 F s 155 -0.103118 6 F s Vector 30 Occ=2.000000D+00 E=-7.755766D-01 MO Center= -1.5D-01, 5.8D-02, -8.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.330675 7 C s 180 -0.291205 7 C s 35 0.253529 2 C s 354 0.251534 13 C s 362 -0.193555 13 C s 238 0.113779 9 F s 209 0.112470 8 F s 270 0.111451 10 C pz 43 -0.110476 2 C s 213 0.105057 8 F s Vector 31 Occ=2.000000D+00 E=-7.336266D-01 MO Center= 4.4D-02, -3.0D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.487467 10 C s 101 -0.342190 4 C s 362 -0.324496 13 C s 354 0.242324 13 C s 43 0.221987 2 C s 267 -0.201626 10 C s 35 -0.198970 2 C s 93 0.182543 4 C s 181 -0.123630 7 C px 412 -0.099093 15 F s Vector 32 Occ=2.000000D+00 E=-6.963484D-01 MO Center= 1.7D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.482601 7 C s 101 -0.430332 4 C s 275 -0.367699 10 C s 93 0.170119 4 C s 362 0.170705 13 C s 180 -0.169434 7 C s 43 0.144069 2 C s 354 -0.138231 13 C s 267 0.136116 10 C s 35 -0.126302 2 C s Vector 33 Occ=2.000000D+00 E=-6.637183D-01 MO Center= -4.6D-04, -9.8D-02, 3.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.251310 4 C s 188 -0.234805 7 C s 275 0.181396 10 C s 43 -0.170259 2 C s 270 0.131055 10 C pz 357 -0.117164 13 C pz 94 0.112397 4 C px 35 0.111321 2 C s 125 0.109318 5 F pz 93 -0.107347 4 C s Vector 34 Occ=2.000000D+00 E=-6.538638D-01 MO Center= 8.7D-01, -1.9D-01, 8.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.204125 13 C s 275 0.193078 10 C s 413 0.144118 15 F px 357 -0.111693 13 C pz 415 0.110691 15 F pz 268 -0.110104 10 C px 327 0.110628 12 F py 385 0.109857 14 F py 412 0.108663 15 F s 417 0.108447 15 F px Vector 35 Occ=2.000000D+00 E=-6.514666D-01 MO Center= 4.4D-01, -1.3D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.377490 7 C s 275 -0.322149 10 C s 442 0.177211 16 F px 327 -0.141154 12 F py 446 0.131997 16 F px 445 -0.128515 16 F s 355 -0.127632 13 C px 356 0.125783 13 C py 438 0.123181 16 F px 441 -0.118426 16 F s Vector 36 Occ=2.000000D+00 E=-6.398426D-01 MO Center= -3.2D-01, -3.6D-01, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.386671 4 C s 43 -0.269220 2 C s 211 -0.157558 8 F py 125 0.134430 5 F pz 97 0.124742 4 C s 215 -0.124694 8 F py 442 -0.123508 16 F px 182 0.112636 7 C py 129 0.108991 5 F pz 207 -0.109455 8 F py Vector 37 Occ=2.000000D+00 E=-6.335879D-01 MO Center= -2.9D-01, 1.9D-01, -2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.298729 7 C s 275 -0.296788 10 C s 9 -0.139818 1 F pz 37 0.134266 2 C py 39 -0.125464 2 C s 95 -0.115089 4 C py 13 -0.112816 1 F pz 385 0.112080 14 F py 101 -0.107525 4 C s 241 -0.102195 9 F pz Vector 38 Occ=2.000000D+00 E=-6.313609D-01 MO Center= -1.9D-01, -2.7D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.219321 4 C s 188 -0.157064 7 C s 96 -0.144848 4 C pz 413 0.132943 15 F px 154 0.122949 6 F pz 355 -0.114087 13 C px 385 0.113374 14 F py 415 0.113734 15 F pz 416 0.106889 15 F s 153 0.104342 6 F py Vector 39 Occ=2.000000D+00 E=-6.137422D-01 MO Center= -3.0D-01, 3.1D-01, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.172753 10 C s 67 0.121701 3 F pz 124 -0.111821 5 F py 183 0.111124 7 C pz 38 -0.108574 2 C pz 327 0.108461 12 F py 154 0.106550 6 F pz 43 -0.101369 2 C s 66 -0.100333 3 F py 96 -0.100484 4 C pz Vector 40 Occ=2.000000D+00 E=-6.090044D-01 MO Center= 6.8D-01, 2.5D-01, 7.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.223150 11 F px 301 0.164834 11 F px 101 -0.162776 4 C s 268 -0.154022 10 C px 293 0.153900 11 F px 275 0.148936 10 C s 327 -0.129175 12 F py 300 0.124437 11 F s 43 0.117242 2 C s 264 -0.101914 10 C px Vector 41 Occ=2.000000D+00 E=-6.009254D-01 MO Center= -5.4D-02, -6.8D-02, -8.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.211463 4 C s 241 -0.180770 9 F pz 211 0.177977 8 F py 188 -0.171015 7 C s 9 0.135860 1 F pz 245 -0.132047 9 F pz 182 -0.129559 7 C py 215 0.126890 8 F py 237 -0.124750 9 F pz 207 0.122493 8 F py Vector 42 Occ=2.000000D+00 E=-5.898170D-01 MO Center= -8.4D-01, 7.0D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.191849 2 C px 67 0.169612 3 F pz 43 -0.156360 2 C s 7 0.151696 1 F px 188 -0.142638 7 C s 39 -0.138725 2 C s 71 0.135018 3 F pz 32 0.129655 2 C px 211 0.129838 8 F py 11 0.128483 1 F px Vector 43 Occ=2.000000D+00 E=-5.874584D-01 MO Center= -1.2D+00, 6.3D-01, -8.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203520 7 C s 9 -0.175886 1 F pz 38 0.163922 2 C pz 275 -0.152427 10 C s 154 0.141473 6 F pz 65 0.136968 3 F px 8 -0.132580 1 F py 13 -0.131659 1 F pz 96 -0.127332 4 C pz 5 -0.120966 1 F pz Vector 44 Occ=2.000000D+00 E=-5.289631D-01 MO Center= 1.2D+00, -1.3D-01, 4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343141 10 C s 188 -0.307051 7 C s 326 0.192662 12 F px 101 0.181280 4 C s 330 0.169249 12 F px 362 -0.159997 13 C s 298 0.158109 11 F py 415 -0.150449 15 F pz 386 -0.140111 14 F pz 302 0.136909 11 F py Vector 45 Occ=2.000000D+00 E=-5.212795D-01 MO Center= 4.2D-03, -4.7D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.264918 4 C s 43 -0.176324 2 C s 152 -0.163481 6 F px 299 0.161262 11 F pz 123 -0.149871 5 F px 239 -0.149708 9 F px 303 0.140339 11 F pz 127 -0.137937 5 F px 156 -0.137525 6 F px 243 -0.130753 9 F px Vector 46 Occ=2.000000D+00 E=-5.153569D-01 MO Center= 6.0D-01, -4.2D-01, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.207348 7 C s 443 -0.200353 16 F py 386 0.198085 14 F pz 275 -0.187034 10 C s 447 -0.168056 16 F py 390 0.163874 14 F pz 414 -0.149793 15 F py 415 -0.147859 15 F pz 439 -0.139636 16 F py 382 0.137823 14 F pz Vector 47 Occ=2.000000D+00 E=-5.144535D-01 MO Center= 1.8D-01, -2.9D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.486200 7 C s 101 -0.365336 4 C s 275 -0.225654 10 C s 444 0.212097 16 F pz 448 0.178856 16 F pz 384 -0.172407 14 F px 440 0.147450 16 F pz 388 -0.146179 14 F px 328 0.140457 12 F pz 414 0.127885 15 F py Vector 48 Occ=2.000000D+00 E=-5.071955D-01 MO Center= -6.3D-02, -2.6D-01, 3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.182902 14 F px 153 0.162866 6 F py 388 0.157163 14 F px 157 0.140068 6 F py 380 0.127842 14 F px 212 0.124593 8 F pz 8 0.123452 1 F py 414 -0.119185 15 F py 326 0.115701 12 F px 149 0.113278 6 F py Vector 49 Occ=2.000000D+00 E=-5.019736D-01 MO Center= -2.0D-01, 3.8D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.414130 7 C s 101 0.411041 4 C s 328 0.233071 12 F pz 189 0.215836 7 C px 332 0.206224 12 F pz 102 0.186034 4 C px 124 -0.169217 5 F py 324 0.163025 12 F pz 8 -0.147701 1 F py 128 -0.143091 5 F py Vector 50 Occ=2.000000D+00 E=-4.921881D-01 MO Center= 1.0D-01, 1.0D-01, 6.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.298577 7 C s 101 -0.182682 4 C s 66 -0.156910 3 F py 275 -0.152763 10 C s 210 0.150673 8 F px 328 -0.147754 12 F pz 70 -0.138966 3 F py 332 -0.130540 12 F pz 214 0.126441 8 F px 443 -0.111490 16 F py Vector 51 Occ=2.000000D+00 E=-4.876140D-01 MO Center= -9.0D-01, -3.9D-01, -8.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.495467 10 C s 188 -0.362615 7 C s 101 0.279146 4 C s 362 -0.251437 13 C s 152 0.209433 6 F px 123 -0.194322 5 F px 153 -0.176544 6 F py 156 0.177023 6 F px 127 -0.171348 5 F px 157 -0.153971 6 F py Vector 52 Occ=2.000000D+00 E=-4.854227D-01 MO Center= 7.5D-01, -1.1D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.557882 4 C s 43 -0.298093 2 C s 299 -0.229922 11 F pz 239 -0.217091 9 F px 303 -0.200891 11 F pz 243 -0.188942 9 F px 295 -0.160671 11 F pz 235 -0.151785 9 F px 275 -0.152358 10 C s 444 -0.148330 16 F pz Vector 53 Occ=2.000000D+00 E=-4.798006D-01 MO Center= 7.8D-02, -1.2D-01, 5.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.344224 10 C s 188 -0.237567 7 C s 386 -0.186258 14 F pz 390 -0.171291 14 F pz 413 -0.141701 15 F px 414 -0.133746 15 F py 65 -0.132446 3 F px 382 -0.130904 14 F pz 212 0.129923 8 F pz 216 0.121485 8 F pz Vector 54 Occ=2.000000D+00 E=-4.735046D-01 MO Center= 1.6D-01, -4.6D-03, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.386034 10 C s 188 -0.287331 7 C s 210 0.199762 8 F px 362 -0.192656 13 C s 214 0.171372 8 F px 65 -0.149994 3 F px 206 0.139475 8 F px 239 -0.137432 9 F px 69 -0.129380 3 F px 7 0.126917 1 F px Vector 55 Occ=2.000000D+00 E=-4.703353D-01 MO Center= 3.6D-02, 3.1D-01, 4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.163656 1 F px 413 0.161905 15 F px 11 0.140901 1 F px 299 -0.138357 11 F pz 417 0.135384 15 F px 444 0.127607 16 F pz 65 -0.121774 3 F px 415 -0.122132 15 F pz 448 0.118113 16 F pz 443 -0.115619 16 F py Vector 56 Occ=2.000000D+00 E=-4.657668D-01 MO Center= -1.5D-01, -3.6D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.361850 7 C s 152 -0.169424 6 F px 210 0.154554 8 F px 156 -0.150067 6 F px 153 -0.142388 6 F py 101 -0.136751 4 C s 241 -0.134872 9 F pz 214 0.133620 8 F px 326 0.132877 12 F px 157 -0.128735 6 F py Vector 57 Occ=2.000000D+00 E=-4.632604D-01 MO Center= 6.1D-01, -2.8D-01, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.239253 11 F py 302 0.212502 11 F py 294 0.166979 11 F py 414 -0.141155 15 F py 152 0.138926 6 F px 125 -0.136874 5 F pz 188 0.133049 7 C s 156 0.126163 6 F px 418 -0.124640 15 F py 129 -0.120285 5 F pz Vector 58 Occ=2.000000D+00 E=-4.577468D-01 MO Center= 4.7D-01, 2.3D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.421705 10 C s 326 0.245796 12 F px 101 0.226686 4 C s 330 0.220189 12 F px 43 -0.185784 2 C s 298 -0.176704 11 F py 322 0.171995 12 F px 188 -0.171039 7 C s 362 -0.168542 13 C s 302 -0.157070 11 F py Vector 59 Occ=2.000000D+00 E=-4.568846D-01 MO Center= 4.2D-01, -3.7D-01, -5.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.262076 9 F py 244 0.231907 9 F py 236 0.182657 9 F py 212 -0.180816 8 F pz 216 -0.160660 8 F pz 275 0.154841 10 C s 210 0.140639 8 F px 101 -0.135462 4 C s 214 0.128547 8 F px 443 -0.127228 16 F py Vector 60 Occ=2.000000D+00 E=-4.534048D-01 MO Center= 1.1D-01, 1.9D-02, 7.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.185578 14 F px 414 0.174086 15 F py 388 0.166483 14 F px 418 0.154969 15 F py 443 -0.152492 16 F py 447 -0.139305 16 F py 66 -0.138227 3 F py 380 0.129350 14 F px 101 0.123694 4 C s 70 -0.120759 3 F py Vector 61 Occ=2.000000D+00 E=-4.506410D-01 MO Center= -3.3D-01, 1.4D-01, 3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.207262 4 C s 414 0.169019 15 F py 384 0.151094 14 F px 418 0.151354 15 F py 388 0.137958 14 F px 362 -0.131899 13 C s 444 -0.125383 16 F pz 66 0.123093 3 F py 65 0.120355 3 F px 124 -0.120069 5 F py Vector 62 Occ=2.000000D+00 E=-4.470605D-01 MO Center= -1.2D+00, 1.1D+00, -7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.217346 3 F pz 8 0.215039 1 F py 12 0.192124 1 F py 71 -0.190409 3 F pz 9 -0.187212 1 F pz 13 -0.162697 1 F pz 4 0.150673 1 F py 63 -0.150408 3 F pz 153 -0.137127 6 F py 66 -0.135256 3 F py Vector 63 Occ=2.000000D+00 E=-4.303334D-01 MO Center= -2.2D-01, 1.5D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.182147 10 C s 7 0.157441 1 F px 239 -0.144351 9 F px 11 0.137786 1 F px 101 -0.137183 4 C s 123 0.136105 5 F px 243 -0.135210 9 F px 444 0.124052 16 F pz 127 0.119455 5 F px 65 0.117077 3 F px Vector 64 Occ=2.000000D+00 E=-3.984208D-01 MO Center= 2.8D-01, 2.3D-01, 3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172200 10 C pz 328 -0.160085 12 F pz 299 -0.153678 11 F pz 332 -0.152081 12 F pz 303 -0.150261 11 F pz 362 0.143539 13 C s 275 -0.139564 10 C s 357 -0.118282 13 C pz 266 0.117280 10 C pz 65 -0.115640 3 F px Vector 65 Occ=2.000000D+00 E=-3.771220D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.201084 4 C s 43 -0.171046 2 C s 181 -0.150932 7 C px 94 0.146504 4 C px 95 -0.136422 4 C py 275 -0.126324 10 C s 65 0.123511 3 F px 7 0.119931 1 F px 99 -0.119259 4 C py 36 -0.115933 2 C px Vector 66 Occ=0.000000D+00 E=-1.606359D-02 MO Center= -1.3D+00, 9.0D-01, -9.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.571337 4 C s 43 -2.745090 2 C s 468 1.920604 17 H s 188 -1.791893 7 C s 275 -1.097903 10 C s 102 0.749880 4 C px 189 0.730793 7 C px 362 0.645373 13 C s 45 0.634069 2 C py 467 0.537914 17 H s Vector 67 Occ=0.000000D+00 E=-1.309434D-02 MO Center= -1.4D-02, -2.1D-01, -6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.909869 2 C s 362 1.878004 13 C s 188 -1.606864 7 C s 101 -1.105103 4 C s 275 -1.056555 10 C s 103 -0.663959 4 C py 278 -0.586276 10 C pz 184 0.514162 7 C s 45 -0.470009 2 C py 191 -0.466446 7 C pz Vector 68 Occ=0.000000D+00 E=-4.354981D-03 MO Center= -2.5D+00, 3.3D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.946122 17 H s 43 -2.628869 2 C s 188 -1.474884 7 C s 101 1.324065 4 C s 44 1.136707 2 C px 362 0.635881 13 C s 39 -0.582436 2 C s 467 0.530185 17 H s 190 -0.517911 7 C py 275 -0.415418 10 C s Vector 69 Occ=0.000000D+00 E= 1.158652D-02 MO Center= 4.3D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.857350 10 C s 362 -2.804759 13 C s 43 -2.352071 2 C s 358 -1.482697 13 C s 188 -1.342999 7 C s 276 -1.299559 10 C px 277 -0.781261 10 C py 420 0.777931 15 F s 189 -0.666340 7 C px 468 0.574774 17 H s Vector 70 Occ=0.000000D+00 E= 3.014931D-02 MO Center= -4.8D-01, -3.7D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.480718 4 C s 43 -4.431954 2 C s 103 1.796815 4 C py 362 -1.528952 13 C s 44 -1.301174 2 C px 102 1.246459 4 C px 45 1.217591 2 C py 191 1.164451 7 C pz 184 -0.728983 7 C s 275 -0.664658 10 C s Vector 71 Occ=0.000000D+00 E= 3.661755D-02 MO Center= -9.9D-01, 7.6D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.981722 4 C s 188 -4.742973 7 C s 43 -2.249716 2 C s 362 2.140133 13 C s 45 1.614306 2 C py 103 1.338004 4 C py 190 -1.263544 7 C py 39 1.197369 2 C s 358 1.024635 13 C s 72 -0.970278 3 F s Vector 72 Occ=0.000000D+00 E= 4.087029D-02 MO Center= 6.4D-01, -1.1D-01, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.126661 13 C s 275 6.723948 10 C s 188 4.482719 7 C s 101 -3.246781 4 C s 365 3.095820 13 C pz 278 2.579238 10 C pz 358 1.608881 13 C s 190 1.452774 7 C py 276 -1.284744 10 C px 277 -1.245518 10 C py Vector 73 Occ=0.000000D+00 E= 5.050347D-02 MO Center= 2.6D-01, -1.9D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.565137 10 C s 43 9.486014 2 C s 188 -8.674112 7 C s 101 -5.795452 4 C s 362 -4.064480 13 C s 103 -3.732361 4 C py 191 -3.078444 7 C pz 276 -2.439608 10 C px 45 -2.082591 2 C py 468 -1.721693 17 H s Vector 74 Occ=0.000000D+00 E= 5.213495D-02 MO Center= -5.9D-02, 5.0D-01, 6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.820925 4 C s 275 -4.869270 10 C s 43 -3.949755 2 C s 362 2.872959 13 C s 188 -2.103905 7 C s 363 1.464765 13 C px 277 1.422584 10 C py 103 1.415215 4 C py 276 1.252257 10 C px 190 -1.195719 7 C py Vector 75 Occ=0.000000D+00 E= 6.537205D-02 MO Center= 2.4D-01, 3.5D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.658330 10 C s 362 -4.564299 13 C s 276 -2.593115 10 C px 188 -2.222758 7 C s 43 -1.387368 2 C s 189 -1.367815 7 C px 45 1.269406 2 C py 365 1.265271 13 C pz 271 -1.081257 10 C s 102 -1.075862 4 C px Vector 76 Occ=0.000000D+00 E= 6.828845D-02 MO Center= -8.7D-04, -6.1D-01, -5.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.296366 7 C s 101 -18.400946 4 C s 275 -14.537189 10 C s 43 7.091482 2 C s 102 -4.463260 4 C px 362 4.277353 13 C s 276 3.534410 10 C px 190 3.261076 7 C py 191 3.169449 7 C pz 103 -3.035193 4 C py Vector 77 Occ=0.000000D+00 E= 7.227576D-02 MO Center= -3.9D-01, -5.1D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.408721 4 C s 188 -7.552005 7 C s 275 6.400343 10 C s 362 -4.227718 13 C s 43 -3.695106 2 C s 104 2.928205 4 C pz 191 -2.630088 7 C pz 103 1.758970 4 C py 102 1.599379 4 C px 365 1.473475 13 C pz Vector 78 Occ=0.000000D+00 E= 7.601968D-02 MO Center= -3.2D-01, 2.7D-01, 3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.963525 4 C s 43 -13.979418 2 C s 188 -6.572280 7 C s 103 4.077240 4 C py 45 3.165472 2 C py 468 2.896290 17 H s 190 -1.778102 7 C py 364 -1.742894 13 C py 97 -1.598166 4 C s 275 1.488132 10 C s Vector 79 Occ=0.000000D+00 E= 9.005902D-02 MO Center= 1.6D-01, -5.2D-01, 4.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.007151 2 C s 101 -1.736685 4 C s 363 -1.664749 13 C px 104 1.635293 4 C pz 276 1.562441 10 C px 190 -1.273343 7 C py 46 -1.247840 2 C pz 102 1.251361 4 C px 364 1.234519 13 C py 275 -1.178186 10 C s Vector 80 Occ=0.000000D+00 E= 9.650747D-02 MO Center= -2.7D-01, -1.0D-01, -1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.767013 2 C s 362 4.224547 13 C s 101 -3.317080 4 C s 468 -3.017581 17 H s 365 -2.256660 13 C pz 188 -2.139526 7 C s 45 -2.100713 2 C py 277 -2.043864 10 C py 184 -1.729012 7 C s 39 1.717482 2 C s Vector 81 Occ=0.000000D+00 E= 9.924967D-02 MO Center= -7.8D-02, 1.3D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.617437 10 C s 277 -3.783490 10 C py 43 -3.235392 2 C s 362 -3.171498 13 C s 102 -2.634514 4 C px 191 -2.642293 7 C pz 45 2.168944 2 C py 101 2.081007 4 C s 189 -2.017729 7 C px 104 1.757865 4 C pz Vector 82 Occ=0.000000D+00 E= 1.036702D-01 MO Center= -5.0D-01, 4.4D-01, -5.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.871482 4 C s 275 -9.659317 10 C s 102 5.197135 4 C px 44 -4.606834 2 C px 276 3.303570 10 C px 468 -3.286721 17 H s 278 2.618068 10 C pz 277 2.277236 10 C py 43 -2.007707 2 C s 159 -1.469214 6 F s Vector 83 Occ=0.000000D+00 E= 1.060998D-01 MO Center= -1.4D+00, 1.5D-01, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.711094 4 C s 188 -12.633048 7 C s 43 -10.595251 2 C s 468 5.347607 17 H s 189 3.796017 7 C px 102 3.739767 4 C px 275 -2.616371 10 C s 362 2.124809 13 C s 104 -1.944775 4 C pz 44 1.818248 2 C px Vector 84 Occ=0.000000D+00 E= 1.101138D-01 MO Center= -4.1D-01, 4.3D-02, 2.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.660948 10 C s 362 -12.300413 13 C s 188 -7.159448 7 C s 365 3.985566 13 C pz 468 -3.999276 17 H s 104 -3.205044 4 C pz 101 2.561813 4 C s 271 2.084618 10 C s 358 -1.963203 13 C s 44 -1.926122 2 C px Vector 85 Occ=0.000000D+00 E= 1.160657D-01 MO Center= -6.6D-01, 3.2D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.478451 10 C s 43 4.103282 2 C s 278 2.281955 10 C pz 277 1.830791 10 C py 46 1.519191 2 C pz 101 -1.458860 4 C s 276 1.445558 10 C px 45 -1.367257 2 C py 364 -1.287223 13 C py 190 -1.239093 7 C py Vector 86 Occ=0.000000D+00 E= 1.172640D-01 MO Center= -1.1D+00, 5.1D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.197836 4 C s 43 -10.045042 2 C s 468 -4.565883 17 H s 103 4.506897 4 C py 45 4.420901 2 C py 102 -3.965217 4 C px 44 -3.329923 2 C px 362 2.322378 13 C s 46 -1.820490 2 C pz 275 1.509265 10 C s Vector 87 Occ=0.000000D+00 E= 1.296657D-01 MO Center= 2.0D-01, 1.0D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.807427 10 C s 188 -22.441081 7 C s 362 -22.096951 13 C s 101 19.099038 4 C s 43 -12.399452 2 C s 191 -7.167800 7 C pz 278 6.432290 10 C pz 365 5.072219 13 C pz 276 -4.905217 10 C px 190 -4.465427 7 C py Vector 88 Occ=0.000000D+00 E= 1.408724D-01 MO Center= 4.8D-01, -1.3D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.660045 4 C s 188 -17.492183 7 C s 189 13.751122 7 C px 275 -7.855733 10 C s 102 6.365635 4 C px 43 -4.708613 2 C s 276 -3.831330 10 C px 278 3.570603 10 C pz 362 3.246354 13 C s 44 -3.115269 2 C px Vector 89 Occ=0.000000D+00 E= 1.500958D-01 MO Center= -1.2D-01, -7.7D-02, -6.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 65.053867 7 C s 275 -39.425205 10 C s 101 -18.423692 4 C s 102 -11.314889 4 C px 278 10.428219 10 C pz 43 -9.636656 2 C s 191 9.174327 7 C pz 276 8.418120 10 C px 190 6.013681 7 C py 104 -5.197849 4 C pz Vector 90 Occ=0.000000D+00 E= 1.560238D-01 MO Center= 4.7D-01, -1.9D-02, 5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.313872 13 C s 43 -15.579453 2 C s 278 -13.679724 10 C pz 189 -9.277598 7 C px 188 -8.095264 7 C s 103 7.890990 4 C py 102 -6.536418 4 C px 190 -6.507597 7 C py 365 -5.154634 13 C pz 275 -4.838594 10 C s Vector 91 Occ=0.000000D+00 E= 1.593133D-01 MO Center= 6.2D-01, -2.4D-01, -5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -39.223511 10 C s 101 37.870800 4 C s 189 13.583169 7 C px 362 12.602742 13 C s 188 -9.997418 7 C s 191 8.398377 7 C pz 102 7.816155 4 C px 277 7.759795 10 C py 276 4.716519 10 C px 190 -3.774401 7 C py Vector 92 Occ=0.000000D+00 E= 1.668761D-01 MO Center= 2.3D-01, 9.1D-02, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.236833 2 C s 362 -18.922682 13 C s 188 14.103001 7 C s 278 13.540160 10 C pz 101 -9.259956 4 C s 103 -9.106742 4 C py 189 8.578977 7 C px 102 6.894656 4 C px 275 -6.691200 10 C s 190 6.061317 7 C py Vector 93 Occ=0.000000D+00 E= 1.704702D-01 MO Center= -5.6D-01, -2.7D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.921090 2 C s 188 -31.444314 7 C s 101 -19.412890 4 C s 103 -12.503193 4 C py 362 10.152748 13 C s 45 -6.837536 2 C py 191 -6.773576 7 C pz 102 5.558528 4 C px 189 5.146752 7 C px 44 3.693587 2 C px Vector 94 Occ=0.000000D+00 E= 1.824433D-01 MO Center= 2.6D-01, -2.0D-01, 6.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.781876 7 C s 101 -18.861898 4 C s 275 -5.895562 10 C s 362 -5.578488 13 C s 43 4.731183 2 C s 278 3.602303 10 C pz 102 -3.430609 4 C px 276 2.356989 10 C px 190 2.261590 7 C py 103 -2.243818 4 C py Vector 95 Occ=0.000000D+00 E= 1.866127D-01 MO Center= -5.4D-01, 7.2D-01, -5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.743584 10 C s 43 -14.082326 2 C s 189 -7.313062 7 C px 102 -6.031272 4 C px 103 4.786815 4 C py 278 -4.742334 10 C pz 191 -4.280878 7 C pz 44 -4.115675 2 C px 45 3.813491 2 C py 39 2.904938 2 C s Vector 96 Occ=0.000000D+00 E= 1.900900D-01 MO Center= 7.1D-02, -2.3D-01, 6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.493565 10 C s 362 -32.795624 13 C s 188 -28.159358 7 C s 101 27.382238 4 C s 365 8.258569 13 C pz 276 -7.290312 10 C px 102 6.812710 4 C px 278 6.079324 10 C pz 43 -5.080734 2 C s 189 4.715674 7 C px Vector 97 Occ=0.000000D+00 E= 1.993815D-01 MO Center= -1.5D+00, 4.3D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 48.218698 4 C s 43 -28.657785 2 C s 188 -21.311114 7 C s 362 11.755095 13 C s 275 -9.827943 10 C s 103 8.767482 4 C py 45 6.279420 2 C py 278 -5.261635 10 C pz 102 4.843023 4 C px 97 -3.441700 4 C s Vector 98 Occ=0.000000D+00 E= 2.090272D-01 MO Center= -2.7D-01, 1.1D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.021968 4 C s 188 -19.401172 7 C s 43 -10.527514 2 C s 362 -9.343810 13 C s 275 8.496476 10 C s 102 6.645897 4 C px 189 6.503624 7 C px 468 4.300127 17 H s 39 -3.960821 2 C s 278 3.128664 10 C pz Vector 99 Occ=0.000000D+00 E= 2.152809D-01 MO Center= -1.1D-01, -4.7D-02, 5.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.621347 10 C s 101 -21.460026 4 C s 43 20.417216 2 C s 362 -17.153026 13 C s 103 -6.707558 4 C py 188 -4.839824 7 C s 278 4.609499 10 C pz 276 -4.056070 10 C px 45 -4.027706 2 C py 365 3.782934 13 C pz Vector 100 Occ=0.000000D+00 E= 2.212048D-01 MO Center= -4.4D-01, 6.0D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.311888 2 C s 362 -3.177837 13 C s 101 3.118946 4 C s 271 -2.965115 10 C s 189 2.940238 7 C px 102 2.273493 4 C px 278 2.090063 10 C pz 103 -1.882895 4 C py 190 1.800350 7 C py 39 1.683615 2 C s Vector 101 Occ=0.000000D+00 E= 2.315166D-01 MO Center= 4.9D-01, -1.7D-01, -1.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.531544 7 C s 275 -27.305085 10 C s 101 -12.665960 4 C s 191 6.607881 7 C pz 278 4.337638 10 C pz 43 4.148170 2 C s 362 3.960094 13 C s 277 3.822113 10 C py 271 -2.955515 10 C s 276 2.849474 10 C px Vector 102 Occ=0.000000D+00 E= 2.358546D-01 MO Center= -3.7D-01, 3.8D-02, 7.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.252737 4 C s 275 17.401615 10 C s 188 -15.762511 7 C s 43 -14.907045 2 C s 362 -9.006228 13 C s 39 3.666193 2 C s 45 3.487110 2 C py 103 3.497154 4 C py 97 -3.437146 4 C s 276 -2.660665 10 C px Vector 103 Occ=0.000000D+00 E= 2.387339D-01 MO Center= -2.3D-01, 8.5D-03, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.094096 7 C s 101 -21.469662 4 C s 362 -8.933787 13 C s 189 -7.636993 7 C px 275 6.965099 10 C s 102 -6.088275 4 C px 97 -4.736211 4 C s 39 2.890958 2 C s 365 2.482247 13 C pz 190 2.418384 7 C py Vector 104 Occ=0.000000D+00 E= 2.458432D-01 MO Center= 4.3D-01, 3.2D-01, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.681923 4 C s 43 -9.940674 2 C s 358 8.215272 13 C s 362 -6.817838 13 C s 188 5.039200 7 C s 278 4.492804 10 C pz 189 3.555950 7 C px 191 3.155088 7 C pz 449 -3.098247 16 F s 420 -2.604688 15 F s Vector 105 Occ=0.000000D+00 E= 2.491672D-01 MO Center= -3.3D-01, 1.8D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.808917 4 C s 275 -22.577752 10 C s 43 -11.268986 2 C s 362 6.154945 13 C s 189 5.584894 7 C px 358 -4.781341 13 C s 97 -4.318540 4 C s 191 4.282705 7 C pz 277 4.287946 10 C py 103 3.696440 4 C py Vector 106 Occ=0.000000D+00 E= 2.534882D-01 MO Center= 6.0D-02, -9.4D-02, 2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.897457 10 C s 188 -5.638561 7 C s 43 4.959489 2 C s 101 -2.780257 4 C s 276 -2.277475 10 C px 362 -2.235929 13 C s 97 2.197574 4 C s 130 -1.873666 5 F s 104 -1.729796 4 C pz 358 -1.612756 13 C s Vector 107 Occ=0.000000D+00 E= 2.653760D-01 MO Center= 1.3D-01, -4.1D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.351223 4 C s 188 -12.306227 7 C s 43 -7.830645 2 C s 358 6.632654 13 C s 184 -5.074661 7 C s 102 2.945070 4 C px 189 2.750002 7 C px 246 2.553736 9 F s 97 -2.263468 4 C s 391 -2.220257 14 F s Vector 108 Occ=0.000000D+00 E= 2.701545D-01 MO Center= 5.0D-01, -4.1D-01, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.734506 4 C s 188 -19.881708 7 C s 275 18.254235 10 C s 43 -15.460483 2 C s 362 -10.229132 13 C s 184 6.645375 7 C s 103 3.575541 4 C py 102 3.551440 4 C px 276 -3.472197 10 C px 189 3.446577 7 C px Vector 109 Occ=0.000000D+00 E= 2.739320D-01 MO Center= 6.1D-01, 6.8D-01, 4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.651605 10 C s 188 -13.662852 7 C s 362 -6.751089 13 C s 271 -6.521857 10 C s 101 6.206663 4 C s 276 -3.480905 10 C px 39 3.453626 2 C s 43 -3.258139 2 C s 97 2.760767 4 C s 304 2.502910 11 F s Vector 110 Occ=0.000000D+00 E= 2.805208D-01 MO Center= -2.2D-02, -5.5D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 29.825629 10 C s 362 -16.600463 13 C s 101 -15.373771 4 C s 189 -5.103585 7 C px 365 4.947223 13 C pz 43 4.544880 2 C s 191 -4.424010 7 C pz 358 4.004414 13 C s 276 -3.899387 10 C px 277 -3.774473 10 C py Vector 111 Occ=0.000000D+00 E= 2.909006D-01 MO Center= -4.5D-02, 3.5D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.299135 4 C s 188 -23.745947 7 C s 275 -12.657597 10 C s 189 9.089718 7 C px 39 -8.609881 2 C s 102 7.220223 4 C px 271 -5.095378 10 C s 468 5.100697 17 H s 44 4.417409 2 C px 304 3.548565 11 F s Vector 112 Occ=0.000000D+00 E= 3.016828D-01 MO Center= -3.0D-01, -4.3D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.585994 7 C s 101 -18.980618 4 C s 275 -12.615734 10 C s 102 -5.035975 4 C px 191 4.319898 7 C pz 103 -3.644896 4 C py 276 3.595132 10 C px 190 3.427450 7 C py 189 -3.169696 7 C px 278 3.133013 10 C pz Vector 113 Occ=0.000000D+00 E= 3.100867D-01 MO Center= 1.4D-01, -3.3D-01, 7.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.913111 7 C s 275 -19.865105 10 C s 101 12.021110 4 C s 43 -8.650810 2 C s 97 6.816672 4 C s 191 6.714992 7 C pz 278 6.029845 10 C pz 362 -5.222968 13 C s 159 -3.473622 6 F s 189 3.367453 7 C px Vector 114 Occ=0.000000D+00 E= 3.131006D-01 MO Center= -4.4D-02, -5.5D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.528970 7 C s 275 -15.506553 10 C s 43 -4.901390 2 C s 191 4.829546 7 C pz 101 4.654149 4 C s 358 -3.806084 13 C s 190 3.591885 7 C py 276 3.182095 10 C px 103 3.034055 4 C py 246 -2.453903 9 F s Vector 115 Occ=0.000000D+00 E= 3.167657D-01 MO Center= 1.7D-01, 5.4D-01, 3.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.855617 7 C s 275 3.744911 10 C s 101 -3.669463 4 C s 188 2.346413 7 C s 104 -2.026562 4 C pz 43 -1.955401 2 C s 420 -1.901604 15 F s 102 -1.849189 4 C px 72 1.826666 3 F s 97 -1.820308 4 C s Vector 116 Occ=0.000000D+00 E= 3.208548D-01 MO Center= 8.5D-01, 2.0D-01, 6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.266039 10 C s 101 -8.007201 4 C s 188 5.937615 7 C s 276 -4.087005 10 C px 362 -3.636478 13 C s 39 -3.082422 2 C s 189 -2.921528 7 C px 391 -2.742509 14 F s 271 2.436381 10 C s 333 -2.362024 12 F s Vector 117 Occ=0.000000D+00 E= 3.263284D-01 MO Center= 5.6D-01, 3.9D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.577740 10 C s 358 -3.871492 13 C s 44 2.815546 2 C px 39 -2.307958 2 C s 468 2.182169 17 H s 188 -2.115444 7 C s 190 -1.999982 7 C py 43 -1.891598 2 C s 103 1.769944 4 C py 365 1.679759 13 C pz Vector 118 Occ=0.000000D+00 E= 3.307924D-01 MO Center= 4.3D-01, -5.9D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.043026 4 C s 362 -5.394790 13 C s 43 -4.991564 2 C s 188 3.650877 7 C s 278 3.456321 10 C pz 102 2.300340 4 C px 358 2.002328 13 C s 97 -1.987799 4 C s 363 -1.590284 13 C px 449 -1.566277 16 F s Vector 119 Occ=0.000000D+00 E= 3.337794D-01 MO Center= 5.2D-01, 1.6D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.662176 4 C s 362 -7.684287 13 C s 278 6.045174 10 C pz 43 -3.528286 2 C s 102 3.462630 4 C px 97 3.241090 4 C s 271 -2.772535 10 C s 189 2.680285 7 C px 159 -2.305846 6 F s 103 2.229506 4 C py Vector 120 Occ=0.000000D+00 E= 3.398314D-01 MO Center= -4.0D-01, -9.0D-02, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.877310 10 C s 362 -13.453010 13 C s 101 -5.922446 4 C s 188 5.576397 7 C s 102 -3.934435 4 C px 278 3.391441 10 C pz 277 -3.286299 10 C py 365 2.765752 13 C pz 276 -2.419516 10 C px 304 -2.278561 11 F s Vector 121 Occ=0.000000D+00 E= 3.518962D-01 MO Center= -6.0D-01, -2.7D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.959730 2 C s 101 -10.226087 4 C s 275 -4.606366 10 C s 102 3.413182 4 C px 103 -3.368830 4 C py 39 3.150895 2 C s 104 2.605941 4 C pz 188 2.571933 7 C s 276 2.413074 10 C px 14 -2.289341 1 F s Vector 122 Occ=0.000000D+00 E= 3.556472D-01 MO Center= -4.1D-01, 8.3D-01, -8.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.972828 4 C px 271 -3.409626 10 C s 191 2.487236 7 C pz 188 -2.166973 7 C s 72 2.091834 3 F s 278 -2.074136 10 C pz 101 2.045409 4 C s 217 -1.899848 8 F s 43 -1.874087 2 C s 190 -1.843476 7 C py Vector 123 Occ=0.000000D+00 E= 3.562218D-01 MO Center= -1.7D-01, 2.5D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.381250 4 C s 362 -3.283067 13 C s 43 -2.791592 2 C s 97 -2.746803 4 C s 188 2.097111 7 C s 468 2.083662 17 H s 14 -2.012463 1 F s 278 1.906222 10 C pz 44 1.825019 2 C px 39 -1.668855 2 C s Vector 124 Occ=0.000000D+00 E= 3.635049D-01 MO Center= 1.3D-01, -4.3D-01, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.286775 7 C pz 189 4.184537 7 C px 43 4.136399 2 C s 362 -3.756669 13 C s 101 -3.423419 4 C s 130 2.292007 5 F s 188 2.280114 7 C s 104 -2.152338 4 C pz 103 -2.048851 4 C py 333 -1.979330 12 F s Vector 125 Occ=0.000000D+00 E= 3.679070D-01 MO Center= 1.7D-02, -6.2D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.978324 10 C s 188 -5.690686 7 C s 101 3.802115 4 C s 190 -3.801511 7 C py 362 -3.626119 13 C s 102 -3.511192 4 C px 39 2.905264 2 C s 278 2.836969 10 C pz 246 2.492727 9 F s 363 -2.269075 13 C px Vector 126 Occ=0.000000D+00 E= 3.718545D-01 MO Center= -8.6D-02, 5.6D-02, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.812629 2 C s 101 -9.722994 4 C s 103 -4.805464 4 C py 39 4.479435 2 C s 97 -3.902036 4 C s 277 -3.891282 10 C py 278 -3.698786 10 C pz 190 2.832797 7 C py 364 2.712259 13 C py 468 -2.599530 17 H s Vector 127 Occ=0.000000D+00 E= 3.734175D-01 MO Center= -8.4D-01, 6.6D-01, 3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.582328 13 C s 43 -7.622624 2 C s 97 -4.434639 4 C s 275 -4.312757 10 C s 468 4.126837 17 H s 277 -2.683193 10 C py 184 2.600156 7 C s 358 -2.337999 13 C s 190 2.239469 7 C py 364 2.221972 13 C py Vector 128 Occ=0.000000D+00 E= 3.839645D-01 MO Center= 4.0D-02, 2.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.132044 10 C s 43 -6.660165 2 C s 276 -5.647596 10 C px 362 -5.624510 13 C s 104 4.719494 4 C pz 184 -4.653978 7 C s 101 3.590494 4 C s 271 3.054561 10 C s 191 -2.788310 7 C pz 277 2.655733 10 C py Vector 129 Occ=0.000000D+00 E= 3.862238D-01 MO Center= -1.4D-01, 7.8D-02, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.218501 2 C s 101 -5.204464 4 C s 104 -5.219042 4 C pz 189 5.168719 7 C px 275 -4.673150 10 C s 188 4.293294 7 C s 39 3.804106 2 C s 103 -3.671879 4 C py 191 3.611663 7 C pz 358 -3.408936 13 C s Vector 130 Occ=0.000000D+00 E= 3.937850D-01 MO Center= -3.8D-01, 5.8D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.519456 4 C s 43 -22.589516 2 C s 275 -9.205892 10 C s 188 7.665947 7 C s 362 -7.495770 13 C s 191 4.063800 7 C pz 45 3.876084 2 C py 103 3.713529 4 C py 420 3.621717 15 F s 271 3.599581 10 C s Vector 131 Occ=0.000000D+00 E= 4.058065D-01 MO Center= 9.2D-02, -5.5D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.654660 7 C s 43 -15.697147 2 C s 189 -12.155503 7 C px 101 -9.798056 4 C s 103 8.655275 4 C py 102 -7.883159 4 C px 362 -4.631578 13 C s 278 -4.124600 10 C pz 97 3.575825 4 C s 190 -3.509991 7 C py Vector 132 Occ=0.000000D+00 E= 4.085093D-01 MO Center= -1.1D-01, 1.0D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.177686 7 C s 275 -27.715392 10 C s 278 11.590769 10 C pz 190 8.425960 7 C py 191 8.274886 7 C pz 189 6.197544 7 C px 101 -4.742991 4 C s 104 -4.562214 4 C pz 276 3.589269 10 C px 362 -3.421728 13 C s Vector 133 Occ=0.000000D+00 E= 4.132337D-01 MO Center= -1.0D-01, 2.5D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.654862 10 C s 188 -17.480455 7 C s 362 -15.310518 13 C s 43 -10.319462 2 C s 191 -5.964286 7 C pz 101 5.879852 4 C s 278 4.967171 10 C pz 271 4.464440 10 C s 277 -3.669305 10 C py 14 3.474762 1 F s Vector 134 Occ=0.000000D+00 E= 4.180805D-01 MO Center= 3.0D-01, 1.4D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.540961 4 C s 188 -35.794615 7 C s 43 -18.364047 2 C s 362 9.135149 13 C s 189 8.660933 7 C px 275 -6.728193 10 C s 103 6.580349 4 C py 102 6.208451 4 C px 278 -5.114591 10 C pz 190 -5.025036 7 C py Vector 135 Occ=0.000000D+00 E= 4.228024D-01 MO Center= 4.0D-01, -1.7D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.646361 7 C s 275 -19.343669 10 C s 101 -18.122572 4 C s 43 9.981002 2 C s 271 6.630158 10 C s 190 5.041087 7 C py 358 -4.696206 13 C s 276 3.837471 10 C px 103 -3.773518 4 C py 362 3.394566 13 C s Vector 136 Occ=0.000000D+00 E= 4.289011D-01 MO Center= 2.1D-01, -5.0D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.978468 7 C s 275 -20.020452 10 C s 101 -19.606545 4 C s 276 5.650474 10 C px 102 -5.541075 4 C px 97 4.865152 4 C s 278 4.678722 10 C pz 449 4.534561 16 F s 191 3.463596 7 C pz 362 -3.363784 13 C s Vector 137 Occ=0.000000D+00 E= 4.396590D-01 MO Center= -2.8D-01, -2.6D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.695218 4 C s 275 -17.489589 10 C s 43 -16.622608 2 C s 362 14.031689 13 C s 188 -8.435940 7 C s 103 7.693319 4 C py 278 -3.937545 10 C pz 45 3.721539 2 C py 97 -3.504408 4 C s 304 3.418979 11 F s Vector 138 Occ=0.000000D+00 E= 4.425513D-01 MO Center= 2.7D-01, -4.7D-01, 4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 57.443643 7 C s 275 -53.893775 10 C s 362 37.781737 13 C s 101 -27.003639 4 C s 43 -14.722767 2 C s 102 -12.371354 4 C px 189 -10.702194 7 C px 365 -8.851479 13 C pz 276 8.367754 10 C px 278 -8.113576 10 C pz Vector 139 Occ=0.000000D+00 E= 4.527129D-01 MO Center= 3.8D-01, -9.2D-03, -2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.656499 10 C s 188 -22.912713 7 C s 362 -18.023131 13 C s 101 -17.180478 4 C s 191 -9.102236 7 C pz 43 8.562453 2 C s 189 -6.256830 7 C px 276 -5.928832 10 C px 277 -5.492502 10 C py 365 4.070264 13 C pz Vector 140 Occ=0.000000D+00 E= 4.592290D-01 MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.013568 10 C s 188 -22.228906 7 C s 43 -11.820188 2 C s 189 -10.191832 7 C px 191 -9.865203 7 C pz 278 -7.046344 10 C pz 276 -6.675575 10 C px 102 -6.269974 4 C px 277 -5.201557 10 C py 101 -4.885408 4 C s Vector 141 Occ=0.000000D+00 E= 4.703640D-01 MO Center= -1.1D-02, -1.9D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.003671 10 C s 188 -28.199980 7 C s 101 25.541083 4 C s 362 -20.729394 13 C s 43 -11.864931 2 C s 184 -10.505839 7 C s 276 -7.294746 10 C px 333 -5.021927 12 F s 365 4.864240 13 C pz 191 -4.385461 7 C pz Vector 142 Occ=0.000000D+00 E= 4.780570D-01 MO Center= -1.2D-01, -6.9D-02, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.599903 7 C s 101 -29.728759 4 C s 362 -16.779258 13 C s 184 11.979523 7 C s 275 11.664593 10 C s 97 -11.102616 4 C s 278 7.548060 10 C pz 102 -6.910854 4 C px 246 -6.891245 9 F s 189 -5.529514 7 C px Vector 143 Occ=0.000000D+00 E= 4.843947D-01 MO Center= 3.7D-01, -2.0D-01, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.692513 4 C s 43 13.110415 2 C s 362 -12.028122 13 C s 188 6.405896 7 C s 278 6.188991 10 C pz 103 -5.671116 4 C py 275 5.345446 10 C s 190 4.310372 7 C py 189 3.255810 7 C px 304 3.057487 11 F s Vector 144 Occ=0.000000D+00 E= 5.029360D-01 MO Center= -1.7D-01, 2.1D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 46.648738 4 C s 43 -31.322215 2 C s 275 23.632151 10 C s 362 -18.761520 13 C s 188 -11.247286 7 C s 103 8.333742 4 C py 39 -7.790730 2 C s 184 -7.198770 7 C s 45 6.097624 2 C py 130 -5.173160 5 F s Vector 145 Occ=0.000000D+00 E= 5.064119D-01 MO Center= -2.9D-01, 4.1D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.092381 10 C s 101 18.889408 4 C s 188 -16.080509 7 C s 362 -16.136309 13 C s 97 9.171183 4 C s 43 -7.893311 2 C s 333 -6.736448 12 F s 130 -5.696163 5 F s 276 -5.322628 10 C px 277 -4.669350 10 C py Vector 146 Occ=0.000000D+00 E= 5.214316D-01 MO Center= 2.7D-01, -2.5D-01, 9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.851233 7 C s 362 -18.540515 13 C s 101 -16.781230 4 C s 271 -16.716541 10 C s 97 -8.321926 4 C s 278 7.428488 10 C pz 217 -6.687556 8 F s 102 -6.540778 4 C px 189 -6.308131 7 C px 190 6.305954 7 C py Vector 147 Occ=0.000000D+00 E= 5.342234D-01 MO Center= 4.2D-02, 6.1D-02, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.937484 4 C s 271 14.630956 10 C s 184 -9.570318 7 C s 43 -8.906924 2 C s 275 -8.344304 10 C s 39 -7.200106 2 C s 358 -6.352505 13 C s 103 4.855072 4 C py 333 -4.697901 12 F s 130 -4.557153 5 F s Vector 148 Occ=0.000000D+00 E= 5.493403D-01 MO Center= -1.1D+00, 3.0D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 59.431010 4 C s 43 -37.463638 2 C s 275 -19.479101 10 C s 358 11.660469 13 C s 103 10.656562 4 C py 39 -10.248495 2 C s 45 7.127645 2 C py 189 6.308315 7 C px 188 -5.801797 7 C s 191 5.488529 7 C pz Vector 149 Occ=0.000000D+00 E= 5.644829D-01 MO Center= -7.0D-01, 4.8D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.422499 7 C s 358 -9.448292 13 C s 97 8.896397 4 C s 101 8.379844 4 C s 274 6.593493 10 C pz 43 -5.206116 2 C s 42 3.899368 2 C pz 14 -3.528577 1 F s 39 -3.335357 2 C s 361 3.028470 13 C pz Vector 150 Occ=0.000000D+00 E= 5.692429D-01 MO Center= -6.7D-01, 4.8D-01, -3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.071573 10 C s 188 -11.042404 7 C s 358 -8.965633 13 C s 362 -8.300752 13 C s 97 5.243092 4 C s 271 4.385755 10 C s 39 4.269723 2 C s 449 4.013476 16 F s 40 3.472393 2 C px 467 3.489075 17 H s Vector 151 Occ=0.000000D+00 E= 5.904202D-01 MO Center= -1.1D+00, 1.3D-01, -6.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.867541 4 C s 43 -10.993457 2 C s 39 7.897893 2 C s 97 -7.422571 4 C s 275 -5.397549 10 C s 184 -4.312501 7 C s 358 -4.290081 13 C s 188 -3.599585 7 C s 98 3.564425 4 C px 102 3.233841 4 C px Vector 152 Occ=0.000000D+00 E= 6.129233D-01 MO Center= -1.0D+00, 5.9D-01, -8.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.737818 7 C s 184 -14.722768 7 C s 362 -9.790824 13 C s 43 -9.030760 2 C s 39 -8.812764 2 C s 275 8.790561 10 C s 271 6.530393 10 C s 358 6.025277 13 C s 101 -5.363837 4 C s 41 -5.188839 2 C py Vector 153 Occ=0.000000D+00 E= 6.261196D-01 MO Center= -1.3D-01, -6.9D-03, 3.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.943783 4 C s 184 -11.097501 7 C s 358 -6.957047 13 C s 101 6.518476 4 C s 275 -5.287996 10 C s 39 5.244094 2 C s 185 5.164609 7 C px 98 5.130576 4 C px 391 5.081780 14 F s 188 -4.644674 7 C s Vector 154 Occ=0.000000D+00 E= 6.310579D-01 MO Center= -8.2D-03, 1.7D-01, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.043623 10 C s 275 14.100657 10 C s 188 -13.487119 7 C s 184 -10.875404 7 C s 358 9.394144 13 C s 101 5.670132 4 C s 420 -4.689931 15 F s 449 -4.592952 16 F s 361 4.536867 13 C pz 97 4.092126 4 C s Vector 155 Occ=0.000000D+00 E= 6.405715D-01 MO Center= 3.0D-01, -1.8D-01, 6.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.169617 13 C s 39 8.320957 2 C s 362 4.827241 13 C s 99 -4.640667 4 C py 101 -4.387961 4 C s 97 -4.260654 4 C s 41 -4.172727 2 C py 274 4.112186 10 C pz 185 3.674173 7 C px 420 -3.652352 15 F s Vector 156 Occ=0.000000D+00 E= 6.457978D-01 MO Center= 2.5D-01, -3.3D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.914265 13 C s 275 12.344195 10 C s 97 11.569438 4 C s 184 -10.396358 7 C s 101 -10.084744 4 C s 362 -6.058558 13 C s 391 -5.491277 14 F s 354 -5.193380 13 C s 274 -5.142145 10 C pz 43 4.719734 2 C s Vector 157 Occ=0.000000D+00 E= 6.606791D-01 MO Center= -7.9D-02, -5.0D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.926846 7 C s 188 8.476127 7 C s 271 -5.894968 10 C s 180 -4.905068 7 C s 130 -4.417438 5 F s 246 -4.306047 9 F s 361 -4.162497 13 C pz 43 -3.564340 2 C s 72 3.569533 3 F s 449 3.531697 16 F s Vector 158 Occ=0.000000D+00 E= 6.711633D-01 MO Center= 5.5D-01, -7.6D-02, 6.4D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.382391 7 C s 275 15.435308 10 C s 188 -13.868191 7 C s 358 10.852108 13 C s 101 8.113317 4 C s 97 -6.194049 4 C s 246 -5.960669 9 F s 362 -5.664175 13 C s 43 -5.175176 2 C s 180 -4.716677 7 C s Vector 159 Occ=0.000000D+00 E= 6.788082D-01 MO Center= -5.7D-01, 3.0D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.718776 10 C s 39 16.707780 2 C s 101 -11.785237 4 C s 97 -10.753500 4 C s 358 -7.706974 13 C s 188 6.894085 7 C s 43 6.065077 2 C s 14 -5.997166 1 F s 304 -5.459418 11 F s 267 -4.867799 10 C s Vector 160 Occ=0.000000D+00 E= 6.882012D-01 MO Center= -1.4D-01, 4.3D-01, -5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.824528 2 C s 101 16.582948 4 C s 275 12.942942 10 C s 358 11.089102 13 C s 362 -10.831850 13 C s 43 -9.383871 2 C s 184 8.994974 7 C s 72 -6.665668 3 F s 217 -5.272262 8 F s 271 -5.186850 10 C s Vector 161 Occ=0.000000D+00 E= 6.952998D-01 MO Center= -1.3D-01, -2.0D-01, -3.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.544467 7 C s 97 22.044767 4 C s 271 20.062966 10 C s 101 -15.465449 4 C s 184 -13.170107 7 C s 39 -10.849165 2 C s 358 -8.439783 13 C s 333 -7.124365 12 F s 304 -7.042112 11 F s 362 -6.933745 13 C s Vector 162 Occ=0.000000D+00 E= 7.124283D-01 MO Center= 1.0D-01, 1.7D-01, 3.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.344244 13 C s 101 -18.234832 4 C s 271 -17.271917 10 C s 43 12.092942 2 C s 275 8.776931 10 C s 97 -7.005187 4 C s 159 5.774321 6 F s 420 -5.347630 15 F s 103 -5.024247 4 C py 354 -4.844216 13 C s Vector 163 Occ=0.000000D+00 E= 7.277581D-01 MO Center= 3.5D-01, -1.1D-01, 9.0D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.487247 10 C s 97 14.044601 4 C s 188 -12.757443 7 C s 271 -12.519620 10 C s 362 -9.824014 13 C s 39 -7.883209 2 C s 184 6.329723 7 C s 333 5.946047 12 F s 276 -4.222127 10 C px 217 -4.025338 8 F s Vector 164 Occ=0.000000D+00 E= 7.494014D-01 MO Center= 2.6D-01, -2.4D-01, 5.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.670131 10 C s 188 21.538304 7 C s 184 -11.530626 7 C s 101 -11.444628 4 C s 97 10.969668 4 C s 271 -9.848446 10 C s 39 9.036467 2 C s 43 7.660159 2 C s 130 -5.598555 5 F s 360 5.185656 13 C py Vector 165 Occ=0.000000D+00 E= 7.733125D-01 MO Center= -1.4D-01, 9.6D-02, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.979992 7 C s 39 -17.586677 2 C s 101 10.176216 4 C s 275 9.283895 10 C s 188 -8.271476 7 C s 358 -8.253790 13 C s 180 -5.499022 7 C s 217 -5.063769 8 F s 43 -5.020854 2 C s 35 4.582133 2 C s Vector 166 Occ=0.000000D+00 E= 7.856530D-01 MO Center= -8.9D-01, 3.1D-01, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.307991 13 C s 275 -11.796420 10 C s 39 -10.770054 2 C s 188 9.767968 7 C s 97 7.463685 4 C s 271 -6.952988 10 C s 14 6.149551 1 F s 362 6.126021 13 C s 130 -4.579096 5 F s 217 4.518484 8 F s Vector 167 Occ=0.000000D+00 E= 8.002880D-01 MO Center= -1.7D-01, 4.0D-02, 8.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.780921 4 C s 39 -20.698461 2 C s 358 19.044158 13 C s 271 -18.191573 10 C s 184 -12.390665 7 C s 43 -7.308335 2 C s 101 6.874287 4 C s 275 6.244349 10 C s 93 -5.869997 4 C s 449 -5.052059 16 F s Vector 168 Occ=0.000000D+00 E= 8.018603D-01 MO Center= 5.8D-01, 6.0D-03, 4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.099952 2 C s 358 7.708446 13 C s 271 -7.547463 10 C s 275 7.271396 10 C s 97 5.502282 4 C s 273 4.399149 10 C py 359 3.929141 13 C px 449 3.824294 16 F s 14 -3.604969 1 F s 362 -3.510763 13 C s Vector 169 Occ=0.000000D+00 E= 8.173081D-01 MO Center= -1.7D-01, -2.4D-01, -4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -23.847161 10 C s 184 22.400148 7 C s 101 -12.875539 4 C s 39 -12.786251 2 C s 43 8.377639 2 C s 358 8.121856 13 C s 187 5.297007 7 C pz 159 4.783457 6 F s 267 4.778145 10 C s 180 -4.743790 7 C s Vector 170 Occ=0.000000D+00 E= 8.903362D-01 MO Center= -3.3D-01, 1.2D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.696995 4 C s 275 -5.578723 10 C s 185 -4.163890 7 C px 188 -3.586809 7 C s 358 -3.416653 13 C s 98 -3.042242 4 C px 130 -3.006017 5 F s 189 2.991489 7 C px 102 2.847855 4 C px 186 -2.786170 7 C py Vector 171 Occ=0.000000D+00 E= 9.164279D-01 MO Center= -2.7D-01, 1.0D-01, -5.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.435461 4 C s 271 -9.252197 10 C s 186 6.976743 7 C py 100 5.954208 4 C pz 130 -4.624402 5 F s 101 4.554985 4 C s 273 -4.265700 10 C py 246 -4.138961 9 F s 39 -4.026054 2 C s 217 3.531536 8 F s Vector 172 Occ=0.000000D+00 E= 9.750253D-01 MO Center= -5.8D-01, 3.0D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.507916 2 C s 271 7.256576 10 C s 275 5.533713 10 C s 40 4.658473 2 C px 362 -3.909819 13 C s 101 3.844134 4 C s 333 -3.827277 12 F s 273 3.434141 10 C py 184 -3.322369 7 C s 98 -3.269106 4 C px Vector 173 Occ=0.000000D+00 E= 9.807128D-01 MO Center= -4.4D-01, 2.0D-01, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.561443 13 C s 271 -4.343830 10 C s 188 -3.567617 7 C s 304 2.825362 11 F s 275 2.727904 10 C s 360 -2.670341 13 C py 391 -2.560883 14 F s 43 2.366358 2 C s 273 2.302284 10 C py 362 -2.173372 13 C s Vector 174 Occ=0.000000D+00 E= 9.982241D-01 MO Center= -9.3D-01, 3.3D-01, -7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.228699 10 C s 362 -6.390753 13 C s 188 -6.243956 7 C s 101 5.235613 4 C s 100 4.234670 4 C pz 159 3.573131 6 F s 186 -3.563554 7 C py 187 -2.726530 7 C pz 42 -2.297302 2 C pz 217 -2.207089 8 F s Vector 175 Occ=0.000000D+00 E= 1.020809D+00 MO Center= -7.6D-02, -5.4D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.850140 2 C s 97 -7.386601 4 C s 362 -5.704024 13 C s 358 -5.191097 13 C s 275 4.660557 10 C s 184 4.374267 7 C s 188 4.305903 7 C s 99 -3.966450 4 C py 272 -3.933062 10 C px 101 -3.443993 4 C s Vector 176 Occ=0.000000D+00 E= 1.029201D+00 MO Center= -2.6D-01, 2.6D-01, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.782492 7 C s 184 6.090378 7 C s 101 -5.561563 4 C s 272 4.797498 10 C px 362 -4.264362 13 C s 185 -3.621364 7 C px 189 -3.408119 7 C px 333 -2.976135 12 F s 100 -2.594075 4 C pz 304 -2.585290 11 F s Vector 177 Occ=0.000000D+00 E= 1.056301D+00 MO Center= -1.4D-03, -3.9D-02, 2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.973479 2 C s 101 -5.263081 4 C s 185 -4.105347 7 C px 186 -3.775424 7 C py 246 3.647733 9 F s 420 -3.623474 15 F s 274 -3.445058 10 C pz 359 3.260148 13 C px 360 3.227514 13 C py 188 -2.661145 7 C s Vector 178 Occ=0.000000D+00 E= 1.084760D+00 MO Center= -7.8D-01, 3.8D-01, -4.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.718041 4 C s 188 -12.187222 7 C s 184 -8.801091 7 C s 97 5.970461 4 C s 43 -5.264764 2 C s 100 4.906388 4 C pz 39 -4.352017 2 C s 273 4.052774 10 C py 42 -3.592847 2 C pz 362 3.506301 13 C s Vector 179 Occ=0.000000D+00 E= 1.112949D+00 MO Center= -4.1D-01, 9.9D-02, 2.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.198240 10 C s 184 9.020655 7 C s 275 -5.980864 10 C s 358 5.075539 13 C s 188 4.281656 7 C s 272 3.927228 10 C px 449 -3.708131 16 F s 359 -3.334919 13 C px 100 3.229223 4 C pz 360 3.163264 13 C py Vector 180 Occ=0.000000D+00 E= 1.131984D+00 MO Center= 2.9D-02, 6.2D-02, 8.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.577131 4 C s 97 9.398588 4 C s 275 -7.925998 10 C s 271 -7.024387 10 C s 39 -5.659116 2 C s 43 -5.322443 2 C s 186 -4.106786 7 C py 99 4.022982 4 C py 217 -3.333991 8 F s 41 2.933606 2 C py Vector 181 Occ=0.000000D+00 E= 1.142376D+00 MO Center= -5.7D-01, 1.4D-01, -3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.319760 7 C pz 42 -3.618384 2 C pz 275 -3.490077 10 C s 72 -3.091159 3 F s 246 3.072497 9 F s 39 2.847328 2 C s 362 2.581609 13 C s 360 -2.441063 13 C py 43 2.400034 2 C s 391 -2.174072 14 F s Vector 182 Occ=0.000000D+00 E= 1.175775D+00 MO Center= -5.1D-01, 2.1D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.882571 7 C s 271 -9.310766 10 C s 358 5.791588 13 C s 275 -4.245271 10 C s 361 -4.044626 13 C pz 184 4.010891 7 C s 272 3.855821 10 C px 14 3.001422 1 F s 101 -2.892677 4 C s 185 -2.490164 7 C px Vector 183 Occ=0.000000D+00 E= 1.188581D+00 MO Center= -8.8D-01, 4.5D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.407626 4 C s 271 8.071645 10 C s 188 -7.091706 7 C s 184 -6.551516 7 C s 358 -4.615590 13 C s 42 -3.757810 2 C pz 97 3.411052 4 C s 361 3.356992 13 C pz 273 -3.314384 10 C py 43 -3.194404 2 C s Vector 184 Occ=0.000000D+00 E= 1.205296D+00 MO Center= -4.0D-01, 3.3D-01, -8.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.761832 7 C s 39 4.421080 2 C s 41 -4.426391 2 C py 97 -4.090758 4 C s 101 2.943847 4 C s 43 -2.714627 2 C s 99 -2.718263 4 C py 14 2.277515 1 F s 58 -2.235102 2 C dzz 271 -2.235661 10 C s Vector 185 Occ=0.000000D+00 E= 1.220514D+00 MO Center= -4.5D-01, 1.6D-01, -7.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.800536 10 C s 41 -4.472150 2 C py 184 -4.057309 7 C s 98 4.013656 4 C px 39 3.543313 2 C s 358 -2.607713 13 C s 186 -2.511239 7 C py 361 1.943002 13 C pz 10 1.834091 1 F s 93 -1.809980 4 C s Vector 186 Occ=0.000000D+00 E= 1.247497D+00 MO Center= 2.4D-02, -1.0D-01, 3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.632564 13 C s 271 -7.370338 10 C s 361 -6.003943 13 C pz 39 5.757185 2 C s 101 -4.794691 4 C s 274 -4.411601 10 C pz 43 4.208781 2 C s 184 3.139005 7 C s 99 -2.824131 4 C py 372 -2.767870 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.257251D+00 MO Center= 2.3D-01, 1.1D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.297073 13 C s 271 -3.319718 10 C s 275 2.735553 10 C s 449 -2.729107 16 F s 98 2.542357 4 C px 180 -2.378843 7 C s 39 2.343166 2 C s 130 2.278753 5 F s 72 -2.174580 3 F s 184 2.153156 7 C s Vector 188 Occ=0.000000D+00 E= 1.259320D+00 MO Center= 6.1D-02, 7.4D-02, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.215552 4 C s 188 5.031369 7 C s 184 -4.656647 7 C s 39 -3.585251 2 C s 101 -3.518040 4 C s 333 -3.139174 12 F s 391 2.829501 14 F s 14 2.707348 1 F s 273 2.536139 10 C py 360 2.527946 13 C py Vector 189 Occ=0.000000D+00 E= 1.265661D+00 MO Center= 6.6D-02, 2.1D-01, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.830117 7 C s 271 -11.956572 10 C s 97 -7.193050 4 C s 267 4.351798 10 C s 180 -3.341011 7 C s 288 3.310039 10 C dyy 14 3.188554 1 F s 274 3.193232 10 C pz 42 -2.972283 2 C pz 285 2.899684 10 C dxx Vector 190 Occ=0.000000D+00 E= 1.285210D+00 MO Center= -4.1D-02, -1.8D-01, -5.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.123818 7 C s 43 3.968551 2 C s 188 -3.138254 7 C s 97 2.959984 4 C s 39 -2.623960 2 C s 101 -2.486345 4 C s 14 2.466427 1 F s 242 -2.311723 9 F s 159 -2.255433 6 F s 180 2.231122 7 C s Vector 191 Occ=0.000000D+00 E= 1.298359D+00 MO Center= 5.1D-01, -1.9D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.149216 10 C s 101 8.696305 4 C s 362 -6.025211 13 C s 43 -5.261781 2 C s 188 -4.720234 7 C s 97 -4.475971 4 C s 217 -2.320700 8 F s 186 -2.122372 7 C py 276 -1.978717 10 C px 416 -1.815460 15 F s Vector 192 Occ=0.000000D+00 E= 1.299079D+00 MO Center= 7.9D-02, 1.2D-01, -1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.799729 2 C s 275 -5.439995 10 C s 101 -3.884567 4 C s 184 3.590941 7 C s 97 -2.424009 4 C s 72 -2.366120 3 F s 130 2.237386 5 F s 420 -2.227434 15 F s 304 2.142512 11 F s 103 -2.063081 4 C py Vector 193 Occ=0.000000D+00 E= 1.309886D+00 MO Center= 2.3D-01, -5.0D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.664371 7 C s 97 -3.300400 4 C s 391 -2.972070 14 F s 358 -2.867122 13 C s 101 -2.191149 4 C s 387 2.136923 14 F s 180 -2.092426 7 C s 198 -2.062800 7 C dxx 271 -1.854606 10 C s 273 -1.711604 10 C py Vector 194 Occ=0.000000D+00 E= 1.313604D+00 MO Center= 3.0D-01, -4.4D-01, 3.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.708977 10 C s 362 -5.411995 13 C s 271 -3.320214 10 C s 358 3.162780 13 C s 185 2.754014 7 C px 246 -2.532167 9 F s 272 2.018821 10 C px 186 1.997535 7 C py 97 1.954576 4 C s 375 -1.901518 13 C dyy Vector 195 Occ=0.000000D+00 E= 1.317430D+00 MO Center= -1.0D-01, 1.4D-01, -6.8D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.892801 10 C s 43 3.583037 2 C s 362 3.565823 13 C s 329 -3.437760 12 F s 101 -3.319092 4 C s 275 -2.744430 10 C s 274 2.650039 10 C pz 358 -2.660450 13 C s 98 2.243397 4 C px 97 -2.143235 4 C s Vector 196 Occ=0.000000D+00 E= 1.321107D+00 MO Center= -1.9D-01, 6.8D-02, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.567241 7 C s 188 -5.926125 7 C s 271 4.482986 10 C s 185 -3.434800 7 C px 98 -3.339425 4 C px 362 3.196665 13 C s 68 -2.979347 3 F s 358 -2.530615 13 C s 101 -2.517768 4 C s 217 2.328251 8 F s Vector 197 Occ=0.000000D+00 E= 1.333552D+00 MO Center= 2.0D-01, 7.0D-02, 4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.175163 7 C s 184 -6.719054 7 C s 43 -6.226675 2 C s 39 5.421821 2 C s 362 -4.333111 13 C s 271 3.712992 10 C s 275 -3.267494 10 C s 101 2.905035 4 C s 159 -2.772985 6 F s 278 2.628277 10 C pz Vector 198 Occ=0.000000D+00 E= 1.340091D+00 MO Center= 5.9D-02, 1.9D-01, 1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.755110 4 C s 184 7.482009 7 C s 97 -6.284703 4 C s 43 -5.260060 2 C s 358 -4.649536 13 C s 39 3.696771 2 C s 217 -2.534308 8 F s 10 2.294884 1 F s 93 2.021377 4 C s 155 -1.994361 6 F s Vector 199 Occ=0.000000D+00 E= 1.343150D+00 MO Center= -2.7D-01, 8.7D-02, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.681538 4 C s 43 -9.113730 2 C s 362 9.065751 13 C s 275 -8.498615 10 C s 97 5.023012 4 C s 188 -4.778411 7 C s 278 -3.456057 10 C pz 39 -3.298302 2 C s 14 3.152670 1 F s 155 2.706578 6 F s Vector 200 Occ=0.000000D+00 E= 1.348264D+00 MO Center= -7.6D-01, -8.9D-02, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.234135 10 C s 97 -5.473629 4 C s 275 -4.756504 10 C s 445 -3.770915 16 F s 101 3.684189 4 C s 39 3.291588 2 C s 188 2.609632 7 C s 159 -2.375101 6 F s 100 -2.176591 4 C pz 185 -2.127875 7 C px Vector 201 Occ=0.000000D+00 E= 1.355396D+00 MO Center= 1.9D-01, -1.4D-01, -1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.529926 7 C s 184 -8.049665 7 C s 275 -7.347174 10 C s 271 6.163516 10 C s 97 4.168189 4 C s 274 -4.128247 10 C pz 187 -3.280462 7 C pz 43 -2.681624 2 C s 362 -2.613332 13 C s 159 -2.523904 6 F s Vector 202 Occ=0.000000D+00 E= 1.356262D+00 MO Center= 4.8D-02, 1.6D-02, 9.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.773399 2 C s 271 5.631052 10 C s 362 -5.216352 13 C s 358 -4.502885 13 C s 101 -4.352975 4 C s 278 2.942873 10 C pz 188 2.924829 7 C s 97 -2.884579 4 C s 103 -2.447436 4 C py 445 2.141901 16 F s Vector 203 Occ=0.000000D+00 E= 1.363532D+00 MO Center= 8.5D-02, -1.5D-01, 2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -11.939617 13 C s 275 11.348209 10 C s 43 7.956203 2 C s 101 -4.064483 4 C s 213 3.533087 8 F s 391 3.497837 14 F s 188 -3.165756 7 C s 278 3.107957 10 C pz 217 -2.969107 8 F s 126 -2.851059 5 F s Vector 204 Occ=0.000000D+00 E= 1.370880D+00 MO Center= -1.9D-01, 4.2D-02, -3.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.687759 4 C s 43 -11.002781 2 C s 275 7.839537 10 C s 188 -7.299760 7 C s 97 -5.753793 4 C s 362 -4.103490 13 C s 103 3.093759 4 C py 45 2.306613 2 C py 93 2.312513 4 C s 271 -2.242847 10 C s Vector 205 Occ=0.000000D+00 E= 1.380093D+00 MO Center= 2.4D-01, -1.6D-01, 4.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.009763 10 C s 101 -9.509586 4 C s 97 4.393481 4 C s 189 -4.361776 7 C px 43 -3.793098 2 C s 102 -3.706111 4 C px 188 2.902994 7 C s 271 -2.905271 10 C s 184 2.366161 7 C s 445 2.301245 16 F s Vector 206 Occ=0.000000D+00 E= 1.385746D+00 MO Center= 2.9D-01, -6.5D-02, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.667755 4 C s 43 -8.673872 2 C s 275 -5.228954 10 C s 358 5.140258 13 C s 362 3.816314 13 C s 300 -3.028746 11 F s 103 2.846640 4 C py 387 -2.765275 14 F s 42 -2.599540 2 C pz 271 -2.164051 10 C s Vector 207 Occ=0.000000D+00 E= 1.388765D+00 MO Center= -7.6D-02, 2.7D-01, -3.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.967760 4 C s 184 5.431360 7 C s 275 -4.100299 10 C s 362 -3.547708 13 C s 43 -3.469339 2 C s 189 3.382675 7 C px 39 -3.040296 2 C s 271 -2.991645 10 C s 278 2.935828 10 C pz 304 2.572584 11 F s Vector 208 Occ=0.000000D+00 E= 1.390580D+00 MO Center= -1.7D-01, 4.5D-01, -7.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.833391 7 C s 275 -7.342775 10 C s 39 -6.201570 2 C s 362 5.454355 13 C s 271 -5.417221 10 C s 101 -4.688395 4 C s 102 -2.534593 4 C px 97 2.433574 4 C s 43 -2.289813 2 C s 358 2.261000 13 C s Vector 209 Occ=0.000000D+00 E= 1.393809D+00 MO Center= 4.3D-01, -7.2D-02, 7.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.870842 7 C s 275 -17.242952 10 C s 101 -7.953013 4 C s 271 5.679859 10 C s 362 5.007720 13 C s 43 -3.516852 2 C s 102 -3.514190 4 C px 300 -3.412283 11 F s 358 -3.390200 13 C s 191 3.225034 7 C pz Vector 210 Occ=0.000000D+00 E= 1.408641D+00 MO Center= -1.4D-01, 6.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.858407 4 C s 275 -9.066789 10 C s 184 -5.811895 7 C s 189 5.376840 7 C px 43 -5.275508 2 C s 188 -3.976333 7 C s 102 3.729644 4 C px 277 2.773044 10 C py 271 2.583142 10 C s 159 -2.408258 6 F s Vector 211 Occ=0.000000D+00 E= 1.415812D+00 MO Center= -3.7D-01, 7.5D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.045920 4 C s 188 -8.587636 7 C s 39 -6.827674 2 C s 275 -5.542185 10 C s 362 4.651668 13 C s 416 4.135714 15 F s 10 3.150579 1 F s 184 -3.015748 7 C s 159 -2.848367 6 F s 189 2.857808 7 C px Vector 212 Occ=0.000000D+00 E= 1.423099D+00 MO Center= 2.5D-01, -2.1D-01, 5.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.424768 10 C s 188 -13.652710 7 C s 362 -7.886943 13 C s 97 4.766445 4 C s 101 -3.986193 4 C s 191 -3.993489 7 C pz 358 3.541401 13 C s 43 3.253313 2 C s 277 -2.670213 10 C py 184 2.436943 7 C s Vector 213 Occ=0.000000D+00 E= 1.427351D+00 MO Center= -1.2D-01, -5.9D-02, -4.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.910891 7 C s 101 -13.800710 4 C s 275 -13.259144 10 C s 278 6.640832 10 C pz 271 -5.293921 10 C s 362 -4.515567 13 C s 190 4.261918 7 C py 43 4.093796 2 C s 358 3.886901 13 C s 191 3.513467 7 C pz Vector 214 Occ=0.000000D+00 E= 1.431234D+00 MO Center= 1.1D-01, -4.0D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.928564 7 C s 275 -15.884265 10 C s 101 -13.390729 4 C s 362 5.808864 13 C s 189 -5.000150 7 C px 102 -4.714672 4 C px 184 -3.546464 7 C s 213 3.325038 8 F s 360 -3.284754 13 C py 39 -3.211435 2 C s Vector 215 Occ=0.000000D+00 E= 1.435379D+00 MO Center= -1.8D-01, -5.3D-03, -8.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.312632 4 C s 188 -6.147342 7 C s 275 -5.398202 10 C s 362 4.905799 13 C s 97 -4.367076 4 C s 189 2.766239 7 C px 39 2.741323 2 C s 184 2.568740 7 C s 449 -2.555857 16 F s 102 2.076119 4 C px Vector 216 Occ=0.000000D+00 E= 1.436561D+00 MO Center= 9.0D-02, -1.0D-01, 2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.369446 7 C s 275 -18.576350 10 C s 101 -14.081854 4 C s 43 7.513369 2 C s 358 -5.280578 13 C s 362 4.652506 13 C s 191 3.744341 7 C pz 97 3.295705 4 C s 361 -3.028361 13 C pz 41 2.691071 2 C py Vector 217 Occ=0.000000D+00 E= 1.456003D+00 MO Center= -1.3D-02, 1.5D-01, 4.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.446990 4 C s 188 -9.533643 7 C s 39 -8.013104 2 C s 271 -4.361700 10 C s 43 -3.726880 2 C s 387 -3.382303 14 F s 97 3.094946 4 C s 362 -3.060781 13 C s 275 3.031590 10 C s 72 2.805419 3 F s Vector 218 Occ=0.000000D+00 E= 1.459996D+00 MO Center= 2.8D-01, 2.1D-01, -8.0D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.161658 7 C s 101 -9.583894 4 C s 97 -4.831714 4 C s 102 -3.234646 4 C px 189 -3.211586 7 C px 362 -2.947794 13 C s 445 -2.693613 16 F s 39 2.547497 2 C s 275 2.350248 10 C s 184 2.181023 7 C s Vector 219 Occ=0.000000D+00 E= 1.469922D+00 MO Center= 5.5D-02, 8.3D-02, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.141887 13 C s 188 -8.845438 7 C s 43 8.083638 2 C s 271 7.687449 10 C s 275 -6.901961 10 C s 101 -5.314965 4 C s 184 4.236352 7 C s 361 3.982807 13 C pz 278 -3.729064 10 C pz 130 3.671574 5 F s Vector 220 Occ=0.000000D+00 E= 1.476612D+00 MO Center= -1.5D-01, 5.9D-02, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.969327 10 C s 362 -8.824879 13 C s 97 6.059202 4 C s 271 -4.854242 10 C s 184 -4.018835 7 C s 101 3.727294 4 C s 130 -3.443856 5 F s 358 3.344602 13 C s 159 -2.946330 6 F s 98 -2.726623 4 C px Vector 221 Occ=0.000000D+00 E= 1.482841D+00 MO Center= -3.9D-01, 1.1D-02, -4.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.723608 10 C s 101 5.396320 4 C s 188 -5.176309 7 C s 271 4.085382 10 C s 43 -3.635060 2 C s 184 -3.172177 7 C s 333 -2.931506 12 F s 191 -2.905796 7 C pz 189 -2.831250 7 C px 103 2.639642 4 C py Vector 222 Occ=0.000000D+00 E= 1.496233D+00 MO Center= 1.0D-01, -1.1D-01, 7.2D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.950526 10 C s 43 -7.633512 2 C s 101 5.685847 4 C s 358 4.327983 13 C s 97 -3.990263 4 C s 271 3.812415 10 C s 362 -3.527007 13 C s 188 -2.488947 7 C s 354 -2.385200 13 C s 391 -2.354097 14 F s Vector 223 Occ=0.000000D+00 E= 1.501811D+00 MO Center= 2.7D-02, -3.7D-02, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.425698 4 C s 275 -18.767773 10 C s 362 8.187211 13 C s 43 -7.653423 2 C s 39 -6.727745 2 C s 358 5.294709 13 C s 188 -5.053060 7 C s 185 -5.013834 7 C px 304 4.419333 11 F s 184 4.394483 7 C s Vector 224 Occ=0.000000D+00 E= 1.512865D+00 MO Center= -4.3D-01, 4.6D-02, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.361846 4 C s 358 12.308983 13 C s 39 10.069541 2 C s 43 -7.137682 2 C s 35 -4.324737 2 C s 130 -4.284039 5 F s 72 -3.924749 3 F s 53 -3.659578 2 C dxx 14 -3.045604 1 F s 271 -2.932336 10 C s Vector 225 Occ=0.000000D+00 E= 1.517711D+00 MO Center= -1.3D-01, -1.8D-01, 1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 7.564061 13 C s 43 5.770020 2 C s 101 -5.200641 4 C s 188 -5.116266 7 C s 391 -4.164423 14 F s 359 3.504459 13 C px 217 3.040514 8 F s 445 2.800319 16 F s 360 -2.694083 13 C py 354 -2.517130 13 C s Vector 226 Occ=0.000000D+00 E= 1.532571D+00 MO Center= 7.9D-02, -1.8D-01, -2.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.265696 10 C s 101 13.035832 4 C s 271 -6.685225 10 C s 43 -5.674890 2 C s 189 4.231537 7 C px 39 -3.653801 2 C s 130 -3.402651 5 F s 273 3.386620 10 C py 362 3.187691 13 C s 387 -3.088540 14 F s Vector 227 Occ=0.000000D+00 E= 1.537922D+00 MO Center= -2.7D-02, 4.2D-01, -7.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.579289 4 C s 275 21.276811 10 C s 188 -14.473378 7 C s 43 -13.717448 2 C s 362 -11.687455 13 C s 184 6.763108 7 C s 97 -6.516437 4 C s 333 -6.362746 12 F s 358 -6.144900 13 C s 103 4.617270 4 C py Vector 228 Occ=0.000000D+00 E= 1.548486D+00 MO Center= -6.3D-02, 1.9D-01, 4.9D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.893927 10 C s 358 10.653944 13 C s 362 -10.123636 13 C s 271 -8.116255 10 C s 184 6.120533 7 C s 188 -6.018837 7 C s 333 -3.956766 12 F s 97 3.889420 4 C s 276 -3.519260 10 C px 39 -3.093677 2 C s Vector 229 Occ=0.000000D+00 E= 1.558561D+00 MO Center= 3.9D-01, -8.4D-02, -3.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.168204 7 C s 362 -5.987615 13 C s 43 -4.988358 2 C s 271 -4.740049 10 C s 275 4.415090 10 C s 184 -3.796192 7 C s 97 -3.433507 4 C s 217 -2.718542 8 F s 290 2.487612 10 C dzz 358 -2.479917 13 C s Vector 230 Occ=0.000000D+00 E= 1.578447D+00 MO Center= -2.1D-01, -1.0D-02, -2.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.275788 4 C s 358 -11.837838 13 C s 271 -8.817595 10 C s 39 8.035742 2 C s 188 -7.961039 7 C s 97 7.282389 4 C s 275 -7.013940 10 C s 184 4.978278 7 C s 362 4.064648 13 C s 354 3.772351 13 C s Vector 231 Occ=0.000000D+00 E= 1.580740D+00 MO Center= -3.9D-01, 2.6D-01, -4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.120993 4 C s 39 -13.907524 2 C s 188 -12.547281 7 C s 43 -8.603866 2 C s 275 -6.687870 10 C s 362 5.834568 13 C s 333 5.203473 12 F s 99 3.391016 4 C py 130 3.198672 5 F s 35 3.139635 2 C s Vector 232 Occ=0.000000D+00 E= 1.589090D+00 MO Center= 2.7D-01, -5.1D-01, -6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.216622 7 C s 43 -7.929326 2 C s 246 -7.371266 9 F s 184 7.283703 7 C s 217 -6.623540 8 F s 362 -5.749483 13 C s 271 4.841552 10 C s 187 -4.241213 7 C pz 101 4.047774 4 C s 191 3.434337 7 C pz Vector 233 Occ=0.000000D+00 E= 1.606831D+00 MO Center= 1.8D-01, -1.4D-01, -3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.287467 10 C s 184 8.544926 7 C s 271 -8.296404 10 C s 97 7.702747 4 C s 358 -7.424650 13 C s 43 7.170896 2 C s 101 -6.428513 4 C s 362 -6.027160 13 C s 188 -4.074132 7 C s 217 -3.721703 8 F s Vector 234 Occ=0.000000D+00 E= 1.617288D+00 MO Center= -2.8D-01, 1.4D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.543906 4 C s 358 -13.353410 13 C s 271 -11.726027 10 C s 97 9.574711 4 C s 43 -7.947523 2 C s 184 7.777418 7 C s 275 -7.217376 10 C s 39 -6.345194 2 C s 333 4.226061 12 F s 290 3.598961 10 C dzz Vector 235 Occ=0.000000D+00 E= 1.624540D+00 MO Center= -1.6D-01, -3.0D-01, -7.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.864619 7 C s 97 -14.734170 4 C s 275 11.348894 10 C s 39 -8.479541 2 C s 188 -6.821375 7 C s 180 -5.798829 7 C s 271 5.745548 10 C s 246 -5.444452 9 F s 93 4.388807 4 C s 201 -4.259799 7 C dyy Vector 236 Occ=0.000000D+00 E= 1.632632D+00 MO Center= 6.6D-01, 3.8D-02, 8.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.488644 13 C s 271 -13.881106 10 C s 184 9.925491 7 C s 275 -9.779818 10 C s 97 8.738926 4 C s 101 8.577708 4 C s 43 -7.000880 2 C s 188 5.006206 7 C s 362 4.624596 13 C s 267 4.106739 10 C s Vector 237 Occ=0.000000D+00 E= 1.660428D+00 MO Center= 2.0D-01, 9.3D-02, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.815391 7 C s 188 14.941749 7 C s 101 -13.246804 4 C s 358 -12.917541 13 C s 97 -9.898952 4 C s 39 -8.065427 2 C s 275 -6.364734 10 C s 43 5.778964 2 C s 180 -5.008615 7 C s 203 -4.022880 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670460D+00 MO Center= 7.9D-02, -2.7D-01, -4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.278850 7 C s 275 -10.540591 10 C s 271 -10.064892 10 C s 188 7.168381 7 C s 362 6.276191 13 C s 97 -5.303341 4 C s 358 -5.255265 13 C s 39 -5.053210 2 C s 99 3.607917 4 C py 180 -3.324296 7 C s Vector 239 Occ=0.000000D+00 E= 1.694055D+00 MO Center= 1.6D-01, 2.5D-01, -6.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.931337 4 C s 39 -20.604162 2 C s 271 19.668208 10 C s 358 -11.845616 13 C s 101 7.788006 4 C s 43 -7.007198 2 C s 93 -5.743378 4 C s 267 -5.169816 10 C s 304 -5.144678 11 F s 35 4.945807 2 C s Vector 240 Occ=0.000000D+00 E= 1.705290D+00 MO Center= -3.4D-01, -2.8D-01, -3.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.193618 13 C s 271 -17.284162 10 C s 39 -10.275500 2 C s 184 6.881217 7 C s 97 -5.905704 4 C s 275 -5.670747 10 C s 186 4.764018 7 C py 99 4.362237 4 C py 362 4.173924 13 C s 354 -4.082396 13 C s Vector 241 Occ=0.000000D+00 E= 1.749652D+00 MO Center= -1.8D-01, 9.0D-02, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.539077 4 C s 39 21.445028 2 C s 271 14.907097 10 C s 358 -9.368097 13 C s 275 -6.808900 10 C s 35 -6.611224 2 C s 101 6.304729 4 C s 93 5.907841 4 C s 53 -4.897169 2 C dxx 111 4.169741 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.774515D+00 MO Center= 9.1D-02, -1.2D-01, -9.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.894701 7 C s 271 -14.065821 10 C s 358 10.579450 13 C s 188 -9.858935 7 C s 97 -8.127114 4 C s 275 6.253764 10 C s 180 -5.887560 7 C s 198 -4.145616 7 C dxx 203 -3.863898 7 C dzz 267 3.785854 10 C s Vector 243 Occ=0.000000D+00 E= 1.794641D+00 MO Center= -2.0D-01, 2.6D-01, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.601405 4 C s 242 -4.157265 9 F s 275 -3.553268 10 C s 329 -2.911738 12 F s 159 -2.837758 6 F s 39 2.625499 2 C s 68 -2.539975 3 F s 155 -2.527791 6 F s 100 -2.494861 4 C pz 187 -2.503558 7 C pz Vector 244 Occ=0.000000D+00 E= 1.853824D+00 MO Center= -5.8D-01, 1.7D-02, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.420966 2 C s 271 5.405852 10 C s 184 4.174685 7 C s 358 3.745609 13 C s 97 3.301997 4 C s 126 -3.145932 5 F s 10 -3.126764 1 F s 445 -2.979889 16 F s 213 -2.909299 8 F s 387 -2.724437 14 F s Vector 245 Occ=0.000000D+00 E= 1.957277D+00 MO Center= -2.3D-02, -2.2D-01, 5.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.935781 7 C s 101 -4.936702 4 C s 275 -4.722899 10 C s 97 -4.600818 4 C s 39 3.137626 2 C s 184 2.146557 7 C s 358 -2.125694 13 C s 43 1.737253 2 C s 449 1.513272 16 F s 304 1.357526 11 F s Vector 246 Occ=0.000000D+00 E= 1.977938D+00 MO Center= 4.4D-01, -3.8D-01, 9.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.662601 4 C s 184 -4.183302 7 C s 39 -3.755255 2 C s 271 3.131194 10 C s 275 3.072570 10 C s 362 -2.256310 13 C s 185 1.345036 7 C px 43 -1.265293 2 C s 93 -1.090581 4 C s 180 1.050816 7 C s Vector 247 Occ=0.000000D+00 E= 1.990283D+00 MO Center= 4.0D-01, 1.2D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.492789 2 C s 97 -3.781023 4 C s 188 -3.328043 7 C s 358 2.490602 13 C s 43 2.162913 2 C s 271 -1.668076 10 C s 189 1.561390 7 C px 40 1.388778 2 C px 35 -1.312169 2 C s 14 -1.256434 1 F s Vector 248 Occ=0.000000D+00 E= 2.002049D+00 MO Center= 2.8D-01, 1.3D-01, 5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.719003 10 C s 101 3.378625 4 C s 39 3.104603 2 C s 97 -3.071358 4 C s 188 -3.078089 7 C s 358 -2.868104 13 C s 271 2.155700 10 C s 184 -2.121613 7 C s 362 -1.866849 13 C s 273 -1.801337 10 C py Vector 249 Occ=0.000000D+00 E= 2.010593D+00 MO Center= -2.5D-01, -5.5D-02, 3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.091425 4 C s 271 2.731766 10 C s 275 -2.708417 10 C s 43 2.363304 2 C s 101 -2.345855 4 C s 184 -2.112180 7 C s 100 2.082531 4 C pz 188 1.961350 7 C s 358 -1.761530 13 C s 126 -1.569038 5 F s Vector 250 Occ=0.000000D+00 E= 2.031462D+00 MO Center= -3.5D-03, -2.2D-02, -5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.670899 2 C s 97 -2.374322 4 C s 187 1.820689 7 C pz 358 -1.533694 13 C s 185 1.512425 7 C px 274 1.355711 10 C pz 98 1.336097 4 C px 359 -1.237417 13 C px 101 -1.138512 4 C s 188 1.093732 7 C s Vector 251 Occ=0.000000D+00 E= 2.038236D+00 MO Center= 1.0D+00, -3.9D-01, 1.3D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.251311 2 C s 362 3.001238 13 C s 275 -2.738592 10 C s 300 -2.091017 11 F s 329 -2.052076 12 F s 272 2.029229 10 C px 184 -2.013558 7 C s 97 1.919461 4 C s 273 1.592530 10 C py 359 -1.378993 13 C px Vector 252 Occ=0.000000D+00 E= 2.042629D+00 MO Center= 3.4D-01, 6.4D-02, 6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.100933 4 C s 184 -4.591206 7 C s 358 -3.177323 13 C s 97 3.109545 4 C s 39 -2.860748 2 C s 188 -2.259171 7 C s 271 2.234391 10 C s 43 -2.126333 2 C s 275 -2.009110 10 C s 360 1.679164 13 C py Vector 253 Occ=0.000000D+00 E= 2.055628D+00 MO Center= -3.5D-02, 1.6D-02, -2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.631330 7 C s 43 -3.795102 2 C s 362 -3.243969 13 C s 39 3.098062 2 C s 275 2.797327 10 C s 271 2.351472 10 C s 101 2.131553 4 C s 333 -1.871700 12 F s 217 -1.728643 8 F s 358 1.555852 13 C s Vector 254 Occ=0.000000D+00 E= 2.064304D+00 MO Center= -5.4D-02, -2.5D-01, -5.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.950819 4 C s 101 4.614684 4 C s 275 -4.287262 10 C s 39 -2.561419 2 C s 43 -2.389701 2 C s 271 -2.120779 10 C s 358 1.577255 13 C s 362 1.576371 13 C s 93 -1.405316 4 C s 130 -1.335035 5 F s Vector 255 Occ=0.000000D+00 E= 2.069136D+00 MO Center= -2.1D-01, -3.9D-01, -5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.126772 4 C s 358 5.008229 13 C s 39 4.682010 2 C s 362 -4.057089 13 C s 275 2.693758 10 C s 184 -2.551017 7 C s 274 -2.261788 10 C pz 271 -2.146398 10 C s 43 -1.728697 2 C s 35 -1.561246 2 C s Vector 256 Occ=0.000000D+00 E= 2.084367D+00 MO Center= 3.9D-01, 3.0D-01, 4.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.868088 4 C s 43 3.652482 2 C s 101 -2.959637 4 C s 358 -2.481466 13 C s 14 -1.790092 1 F s 271 1.744660 10 C s 275 -1.648398 10 C s 159 1.619540 6 F s 242 1.551548 9 F s 103 -1.424173 4 C py Vector 257 Occ=0.000000D+00 E= 2.097317D+00 MO Center= 1.5D-01, -3.3D-01, 5.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.713043 7 C s 39 6.109766 2 C s 184 -5.976178 7 C s 362 2.747674 13 C s 43 2.222083 2 C s 246 2.046007 9 F s 35 -1.823107 2 C s 358 1.749970 13 C s 126 1.485791 5 F s 180 1.444383 7 C s Vector 258 Occ=0.000000D+00 E= 2.101692D+00 MO Center= 1.8D-01, 1.7D-01, -1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.604499 10 C s 101 -4.375220 4 C s 97 4.159509 4 C s 271 -2.662116 10 C s 189 -2.247602 7 C px 358 2.113016 13 C s 185 2.042661 7 C px 102 -1.713063 4 C px 213 -1.604386 8 F s 273 1.381072 10 C py Vector 259 Occ=0.000000D+00 E= 2.113897D+00 MO Center= -2.0D-01, 1.3D-01, 2.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -7.919864 10 C s 188 7.695499 7 C s 275 -5.628720 10 C s 101 -3.684033 4 C s 39 2.514560 2 C s 97 -2.281639 4 C s 99 -2.043437 4 C py 213 2.038569 8 F s 333 1.984912 12 F s 267 1.836039 10 C s Vector 260 Occ=0.000000D+00 E= 2.117338D+00 MO Center= 1.9D-01, -1.4D-01, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.272149 7 C s 101 -3.424343 4 C s 97 -2.238644 4 C s 39 -2.035147 2 C s 358 1.693349 13 C s 275 -1.570024 10 C s 185 -1.102776 7 C px 102 -1.030118 4 C px 274 -1.034712 10 C pz 35 1.024104 2 C s Vector 261 Occ=0.000000D+00 E= 2.132259D+00 MO Center= -2.1D-01, -2.0D-01, 3.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.297592 7 C s 97 -3.745608 4 C s 358 -3.412258 13 C s 101 3.052103 4 C s 39 -1.924197 2 C s 43 -1.871838 2 C s 180 -1.711510 7 C s 246 -1.513213 9 F s 360 -1.473008 13 C py 217 -1.419306 8 F s Vector 262 Occ=0.000000D+00 E= 2.153620D+00 MO Center= 1.3D-01, 2.9D-01, 1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.181132 13 C s 97 -6.202488 4 C s 184 -3.583437 7 C s 275 -2.901250 10 C s 354 -2.457984 13 C s 185 -2.433719 7 C px 274 -2.417491 10 C pz 362 1.932645 13 C s 100 -1.919882 4 C pz 271 1.914570 10 C s Vector 263 Occ=0.000000D+00 E= 2.180574D+00 MO Center= -6.5D-01, 3.5D-01, -7.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.875845 7 C s 358 5.489312 13 C s 97 -5.070952 4 C s 271 -4.446492 10 C s 188 2.866805 7 C s 361 -1.824078 13 C pz 98 -1.597835 4 C px 246 -1.585104 9 F s 274 -1.533573 10 C pz 213 -1.518935 8 F s Vector 264 Occ=0.000000D+00 E= 2.198178D+00 MO Center= 4.3D-01, -6.4D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.079271 10 C s 97 -4.785125 4 C s 39 4.310976 2 C s 358 -4.295782 13 C s 267 -2.887854 10 C s 333 -2.858440 12 F s 186 -2.665995 7 C py 188 2.080414 7 C s 273 2.082000 10 C py 329 -2.026069 12 F s Vector 265 Occ=0.000000D+00 E= 2.218380D+00 MO Center= -7.7D-01, 4.8D-01, -3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.197682 4 C s 39 -4.144280 2 C s 188 3.944229 7 C s 101 3.356894 4 C s 362 -3.167485 13 C s 43 -3.033359 2 C s 93 -2.061780 4 C s 184 -2.048654 7 C s 130 -1.960738 5 F s 217 -1.809369 8 F s Vector 266 Occ=0.000000D+00 E= 2.234637D+00 MO Center= -2.8D-01, 5.0D-01, -3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.224284 10 C s 184 -4.420325 7 C s 39 -3.360368 2 C s 275 2.204776 10 C s 304 -2.156912 11 F s 358 2.102398 13 C s 42 -1.602817 2 C pz 101 1.525253 4 C s 267 -1.481800 10 C s 273 -1.430285 10 C py Vector 267 Occ=0.000000D+00 E= 2.281871D+00 MO Center= -1.0D-01, -4.1D-01, 8.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.402411 7 C s 101 5.797449 4 C s 358 -5.645275 13 C s 43 -2.960856 2 C s 180 -2.954592 7 C s 271 2.735020 10 C s 217 -2.445454 8 F s 186 -2.417023 7 C py 213 -2.422150 8 F s 97 -2.297394 4 C s Vector 268 Occ=0.000000D+00 E= 2.284705D+00 MO Center= 2.4D-01, -2.6D-01, -2.9D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.780641 10 C s 184 -9.183612 7 C s 275 -4.914623 10 C s 358 -4.769121 13 C s 188 4.015932 7 C s 187 -2.877851 7 C pz 97 -2.681500 4 C s 267 -2.557095 10 C s 43 -2.050805 2 C s 180 2.047408 7 C s Vector 269 Occ=0.000000D+00 E= 2.313732D+00 MO Center= 2.4D-01, 9.0D-02, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.577648 10 C s 184 4.618018 7 C s 275 3.536376 10 C s 39 -3.415245 2 C s 358 3.256085 13 C s 242 -2.941132 9 F s 187 -2.766156 7 C pz 246 -2.510401 9 F s 186 2.431122 7 C py 188 1.857529 7 C s Vector 270 Occ=0.000000D+00 E= 2.324571D+00 MO Center= -1.2D-01, -1.1D-01, -4.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.890039 7 C s 97 -4.493795 4 C s 39 -3.122921 2 C s 272 2.600070 10 C px 358 2.431866 13 C s 100 2.096202 4 C pz 180 -1.892598 7 C s 304 -1.709726 11 F s 273 -1.541327 10 C py 159 1.502628 6 F s Vector 271 Occ=0.000000D+00 E= 2.339039D+00 MO Center= 8.2D-02, 1.5D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.938098 4 C s 184 -9.343337 7 C s 188 6.820778 7 C s 101 -4.443037 4 C s 275 -3.730839 10 C s 93 -3.079761 4 C s 271 2.918472 10 C s 180 2.248195 7 C s 358 -2.179579 13 C s 186 -1.955909 7 C py Vector 272 Occ=0.000000D+00 E= 2.366164D+00 MO Center= 3.9D-01, -3.3D-01, 8.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.224764 10 C s 184 5.557245 7 C s 97 -4.177502 4 C s 358 -2.275161 13 C s 100 -2.238917 4 C pz 267 -1.829528 10 C s 333 -1.671450 12 F s 359 1.635115 13 C px 101 -1.615621 4 C s 126 1.607305 5 F s Vector 273 Occ=0.000000D+00 E= 2.407924D+00 MO Center= -1.8D-01, 2.0D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.096845 7 C s 101 -2.623176 4 C s 271 2.625918 10 C s 275 -1.940229 10 C s 100 -1.293517 4 C pz 290 -1.194129 10 C dzz 358 -1.188580 13 C s 267 -1.093720 10 C s 329 -1.055201 12 F s 43 1.042048 2 C s Vector 274 Occ=0.000000D+00 E= 2.431526D+00 MO Center= -4.5D-02, 1.2D-01, 2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.113069 10 C s 358 -5.589422 13 C s 184 -5.139825 7 C s 275 -2.549841 10 C s 272 -2.456299 10 C px 361 2.230794 13 C pz 101 -1.622863 4 C s 186 -1.601795 7 C py 267 -1.608616 10 C s 329 -1.602022 12 F s Vector 275 Occ=0.000000D+00 E= 2.440295D+00 MO Center= -2.6D-01, -2.4D-01, -7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.400339 4 C s 184 3.006203 7 C s 271 2.538050 10 C s 43 -1.932548 2 C s 159 -1.823079 6 F s 101 1.741293 4 C s 358 -1.273186 13 C s 213 -1.238930 8 F s 155 -1.227725 6 F s 246 -1.204578 9 F s Vector 276 Occ=0.000000D+00 E= 2.458076D+00 MO Center= -8.5D-01, 4.5D-01, -9.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.910889 10 C s 97 -2.951194 4 C s 188 2.203691 7 C s 184 -1.842660 7 C s 187 -1.736328 7 C pz 39 -1.595930 2 C s 273 -1.480817 10 C py 358 -1.327406 13 C s 185 -1.287181 7 C px 267 -1.035131 10 C s Vector 277 Occ=0.000000D+00 E= 2.502361D+00 MO Center= 8.7D-02, 1.8D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.862370 13 C s 39 2.664209 2 C s 362 -2.483899 13 C s 271 -2.330823 10 C s 184 -2.186679 7 C s 275 2.036170 10 C s 274 -1.596845 10 C pz 186 -1.567387 7 C py 101 1.399509 4 C s 278 1.147165 10 C pz Vector 278 Occ=0.000000D+00 E= 2.518049D+00 MO Center= 3.5D-01, -1.4D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.262680 7 C s 97 3.244656 4 C s 275 2.456329 10 C s 43 -2.233450 2 C s 272 2.136966 10 C px 304 -2.091466 11 F s 98 1.870964 4 C px 39 -1.617366 2 C s 362 -1.606632 13 C s 246 -1.560292 9 F s Vector 279 Occ=0.000000D+00 E= 2.543512D+00 MO Center= -5.4D-01, 4.3D-01, 7.3D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.437909 7 C s 100 3.376352 4 C pz 42 2.759995 2 C pz 126 -2.594708 5 F s 14 -2.497280 1 F s 358 -2.508046 13 C s 43 2.382890 2 C s 188 -2.265228 7 C s 273 -2.264652 10 C py 159 2.216003 6 F s Vector 280 Occ=0.000000D+00 E= 2.554416D+00 MO Center= -2.2D-01, 1.9D-01, -4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.843884 4 C s 184 5.087987 7 C s 358 -4.252192 13 C s 97 3.996384 4 C s 362 -3.766066 13 C s 275 3.566804 10 C s 43 -3.500809 2 C s 217 -2.815085 8 F s 271 2.640621 10 C s 213 -2.306047 8 F s Vector 281 Occ=0.000000D+00 E= 2.565429D+00 MO Center= -2.7D-01, 5.2D-01, -2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.341157 4 C s 275 2.167031 10 C s 358 2.079464 13 C s 42 1.734767 2 C pz 273 1.505598 10 C py 72 1.452593 3 F s 274 -1.423285 10 C pz 362 -1.412390 13 C s 14 -1.357009 1 F s 246 -1.240629 9 F s Vector 282 Occ=0.000000D+00 E= 2.585250D+00 MO Center= 5.0D-01, -1.4D-01, 8.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.263428 7 C s 97 -5.201880 4 C s 271 4.191647 10 C s 360 2.836180 13 C py 387 2.577846 14 F s 358 -2.505359 13 C s 272 -2.399310 10 C px 329 -2.368010 12 F s 361 2.256200 13 C pz 391 2.238098 14 F s Vector 283 Occ=0.000000D+00 E= 2.606189D+00 MO Center= 4.3D-01, -2.4D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.284770 2 C s 359 3.992510 13 C px 184 -3.152218 7 C s 416 -2.907248 15 F s 445 2.685379 16 F s 275 2.422143 10 C s 449 2.161491 16 F s 420 -2.130925 15 F s 186 -1.964311 7 C py 362 -1.940158 13 C s Vector 284 Occ=0.000000D+00 E= 2.619532D+00 MO Center= 3.3D-01, -4.1D-01, 6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.384851 7 C s 271 -4.086416 10 C s 187 3.117206 7 C pz 275 -2.891660 10 C s 360 2.817803 13 C py 358 -2.567950 13 C s 188 2.341440 7 C s 100 2.296596 4 C pz 213 -2.248371 8 F s 391 2.233257 14 F s Vector 285 Occ=0.000000D+00 E= 2.640843D+00 MO Center= 5.7D-01, -7.4D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.508441 7 C s 39 -3.032878 2 C s 273 2.668513 10 C py 300 2.506028 11 F s 329 -2.068032 12 F s 271 -1.946208 10 C s 180 -1.929958 7 C s 360 -1.896304 13 C py 359 1.789151 13 C px 449 1.689896 16 F s Vector 286 Occ=0.000000D+00 E= 2.658798D+00 MO Center= -4.5D-01, 1.5D-01, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.965234 10 C s 100 -3.815822 4 C pz 97 -3.678578 4 C s 39 3.078390 2 C s 184 -2.622485 7 C s 126 2.409709 5 F s 186 -2.354306 7 C py 358 -2.192668 13 C s 272 -2.069059 10 C px 242 2.021400 9 F s Vector 287 Occ=0.000000D+00 E= 2.673848D+00 MO Center= 3.0D-01, -3.2D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.608542 4 C s 271 -6.473466 10 C s 275 -2.654312 10 C s 93 -2.485086 4 C s 416 -1.925013 15 F s 272 1.856602 10 C px 101 1.828957 4 C s 186 1.804746 7 C py 267 1.654335 10 C s 111 -1.469597 4 C dxx Vector 288 Occ=0.000000D+00 E= 2.685778D+00 MO Center= -1.0D-01, 2.7D-02, -3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.544816 7 C py 213 2.847218 8 F s 39 -2.715829 2 C s 100 2.377299 4 C pz 242 -2.121510 9 F s 155 2.033859 6 F s 101 -1.825271 4 C s 35 1.782784 2 C s 217 1.680790 8 F s 184 1.644520 7 C s Vector 289 Occ=0.000000D+00 E= 2.698620D+00 MO Center= -5.6D-01, -1.6D-01, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.870358 4 C s 155 2.805173 6 F s 100 2.438755 4 C pz 186 -2.394191 7 C py 184 -2.379593 7 C s 93 -2.334123 4 C s 116 -2.045292 4 C dzz 101 1.816130 4 C s 98 1.755672 4 C px 99 1.432024 4 C py Vector 290 Occ=0.000000D+00 E= 2.724495D+00 MO Center= 3.0D-01, -2.9D-02, -1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.265130 7 C s 97 -4.536201 4 C s 358 -3.169734 13 C s 188 -3.066996 7 C s 271 2.506551 10 C s 273 -2.214059 10 C py 361 2.131350 13 C pz 362 2.114041 13 C s 300 -1.913843 11 F s 329 1.821015 12 F s Vector 291 Occ=0.000000D+00 E= 2.735473D+00 MO Center= 2.7D-01, 5.2D-02, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.988108 7 C s 271 -5.543801 10 C s 97 -3.177548 4 C s 187 3.111990 7 C pz 188 -2.812758 7 C s 180 -2.399647 7 C s 273 2.285436 10 C py 242 2.266128 9 F s 126 -2.067418 5 F s 267 2.002161 10 C s Vector 292 Occ=0.000000D+00 E= 2.792690D+00 MO Center= -6.3D-01, 4.2D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.555963 4 C s 39 -6.069366 2 C s 101 -5.308492 4 C s 184 -3.977322 7 C s 185 2.807363 7 C px 99 2.663777 4 C py 466 2.629796 17 H s 43 2.461601 2 C s 275 2.362362 10 C s 41 1.966339 2 C py Vector 293 Occ=0.000000D+00 E= 2.814037D+00 MO Center= -5.5D-01, 4.9D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.346940 10 C s 358 -5.049045 13 C s 101 4.869922 4 C s 39 4.610614 2 C s 275 -4.014624 10 C s 267 -2.906291 10 C s 466 -2.529388 17 H s 272 -2.431328 10 C px 43 -2.190766 2 C s 300 2.123566 11 F s Vector 294 Occ=0.000000D+00 E= 2.826660D+00 MO Center= -7.0D-01, 1.1D-01, -6.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.037744 10 C s 101 3.555899 4 C s 39 3.221770 2 C s 466 -2.656363 17 H s 43 -1.989329 2 C s 187 -1.950863 7 C pz 184 -1.931345 7 C s 57 1.671275 2 C dyz 242 -1.651521 9 F s 202 -1.552509 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.908683D+00 MO Center= 1.7D-01, -1.1D-01, 3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.590986 10 C s 271 -4.885362 10 C s 358 4.447808 13 C s 362 -2.808619 13 C s 185 2.535113 7 C px 184 2.454620 7 C s 354 -2.413439 13 C s 466 -2.060704 17 H s 101 -2.043769 4 C s 97 2.033132 4 C s Vector 296 Occ=0.000000D+00 E= 2.938242D+00 MO Center= 4.7D-02, 1.3D-01, -1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.491697 17 H s 271 -2.463007 10 C s 242 2.403278 9 F s 286 2.200664 10 C dxy 43 1.905075 2 C s 416 1.654263 15 F s 187 1.572897 7 C pz 97 1.560587 4 C s 186 -1.492103 7 C py 35 1.426520 2 C s Vector 297 Occ=0.000000D+00 E= 2.979479D+00 MO Center= -1.4D+00, 4.5D-01, -7.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.250572 4 C s 101 3.576069 4 C s 275 -3.127729 10 C s 43 -2.684775 2 C s 466 -2.512837 17 H s 40 -2.479429 2 C px 358 -2.109456 13 C s 362 2.019579 13 C s 39 -1.883996 2 C s 116 -1.596534 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.995760D+00 MO Center= -7.0D-01, -2.9D-02, -8.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.268422 4 C s 39 -3.544040 2 C s 184 -3.237417 7 C s 99 2.650238 4 C py 112 -2.537322 4 C dxy 213 -2.050570 8 F s 199 -2.038223 7 C dxy 186 -1.951922 7 C py 273 -1.692738 10 C py 333 1.633038 12 F s Vector 299 Occ=0.000000D+00 E= 3.046179D+00 MO Center= -5.6D-02, -1.9D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.934001 7 C s 271 -3.623569 10 C s 272 2.380381 10 C px 186 2.258214 7 C py 113 2.222051 4 C dxz 187 2.175360 7 C pz 200 1.939801 7 C dxz 300 -1.760002 11 F s 100 -1.679455 4 C pz 285 1.668322 10 C dxx Vector 300 Occ=0.000000D+00 E= 3.109570D+00 MO Center= 3.1D-01, -1.1D-01, 1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.241956 4 C s 184 -3.173015 7 C s 188 2.599244 7 C s 43 -2.520341 2 C s 213 -2.029306 8 F s 274 -1.999484 10 C pz 362 -1.818769 13 C s 98 1.635566 4 C px 201 1.619398 7 C dyy 358 1.606567 13 C s Vector 301 Occ=0.000000D+00 E= 3.129936D+00 MO Center= 1.8D-01, -6.6D-02, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.493655 7 C s 39 3.200573 2 C s 188 -2.695328 7 C s 271 -2.339530 10 C s 287 -1.935597 10 C dxz 373 1.930182 13 C dxy 272 1.678852 10 C px 97 -1.569260 4 C s 275 1.522372 10 C s 300 -1.447317 11 F s Vector 302 Occ=0.000000D+00 E= 3.146835D+00 MO Center= 6.2D-01, -1.9D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.088385 12 F s 273 1.976813 10 C py 376 -1.962512 13 C dyz 288 1.584072 10 C dyy 362 1.498705 13 C s 289 -1.307008 10 C dyz 372 1.181094 13 C dxx 333 -1.164589 12 F s 331 1.119082 12 F py 43 -1.101788 2 C s Vector 303 Occ=0.000000D+00 E= 3.236524D+00 MO Center= 2.0D-02, -7.0D-02, 3.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.408923 10 C s 188 2.594126 7 C s 329 2.109987 12 F s 416 1.944591 15 F s 126 -1.931945 5 F s 445 1.806568 16 F s 185 -1.751925 7 C px 99 -1.670725 4 C py 362 -1.629034 13 C s 155 -1.587930 6 F s Vector 304 Occ=0.000000D+00 E= 3.309261D+00 MO Center= -5.7D-01, 8.3D-02, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.811765 7 C s 242 -2.095829 9 F s 39 1.877781 2 C s 97 1.878468 4 C s 101 -1.870719 4 C s 275 -1.595463 10 C s 466 1.464632 17 H s 184 -1.447696 7 C s 99 -1.241554 4 C py 246 -1.220287 9 F s Vector 305 Occ=0.000000D+00 E= 3.330767D+00 MO Center= -9.7D-02, -4.3D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.127461 11 F s 155 1.059783 6 F s 100 1.007321 4 C pz 272 -0.899305 10 C px 112 -0.840023 4 C dxy 159 0.831571 6 F s 35 -0.818753 2 C s 188 0.812062 7 C s 113 -0.740773 4 C dxz 304 0.726427 11 F s Vector 306 Occ=0.000000D+00 E= 3.349051D+00 MO Center= -1.2D+00, 5.8D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.182838 2 C dyz 100 1.675053 4 C pz 38 1.612968 2 C pz 68 1.525470 3 F s 42 1.297276 2 C pz 55 1.277458 2 C dxz 155 1.276234 6 F s 188 -1.191962 7 C s 10 -1.094236 1 F s 362 1.097039 13 C s Vector 307 Occ=0.000000D+00 E= 3.364801D+00 MO Center= -1.2D-02, 9.8D-02, -8.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.565761 7 C s 101 -2.634697 4 C s 39 2.212498 2 C s 185 1.347249 7 C px 387 -1.344259 14 F s 41 -1.315156 2 C py 213 -1.313233 8 F s 300 -1.218748 11 F s 98 1.183334 4 C px 275 1.152967 10 C s Vector 308 Occ=0.000000D+00 E= 3.384798D+00 MO Center= 1.3D-01, 1.8D-01, 3.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.339056 2 C s 188 2.273244 7 C s 101 -2.246965 4 C s 300 -1.836335 11 F s 272 1.706460 10 C px 466 1.415077 17 H s 275 1.276102 10 C s 360 1.269214 13 C py 41 -1.231478 2 C py 35 -1.120068 2 C s Vector 309 Occ=0.000000D+00 E= 3.406688D+00 MO Center= 7.7D-02, -8.8D-02, 6.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.238089 7 C s 275 2.164875 10 C s 271 -2.099448 10 C s 359 -1.930868 13 C px 416 1.806523 15 F s 272 1.498695 10 C px 374 -1.439175 13 C dxz 187 1.429723 7 C pz 186 1.265511 7 C py 466 1.118046 17 H s Vector 310 Occ=0.000000D+00 E= 3.426584D+00 MO Center= 9.6D-02, -3.6D-03, 2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.574111 4 C s 358 2.515216 13 C s 39 -1.960094 2 C s 466 -1.931580 17 H s 242 -1.580956 9 F s 35 1.543400 2 C s 387 -1.518362 14 F s 361 -1.488332 13 C pz 374 -1.471136 13 C dxz 53 1.380541 2 C dxx Vector 311 Occ=0.000000D+00 E= 3.456911D+00 MO Center= -2.2D-01, 1.0D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.596570 4 C s 98 -1.870625 4 C px 126 -1.734320 5 F s 213 -1.665023 8 F s 155 -1.611191 6 F s 274 -1.602926 10 C pz 116 1.571259 4 C dzz 41 1.495866 2 C py 329 -1.493946 12 F s 242 -1.405627 9 F s Vector 312 Occ=0.000000D+00 E= 3.459877D+00 MO Center= -1.3D+00, 6.7D-01, -7.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.664620 7 C s 466 -2.657356 17 H s 97 1.786576 4 C s 40 -1.758618 2 C px 43 -1.617082 2 C s 55 1.624211 2 C dxz 98 1.459506 4 C px 41 -1.445197 2 C py 35 1.255550 2 C s 358 1.227571 13 C s Vector 313 Occ=0.000000D+00 E= 3.467914D+00 MO Center= -5.6D-01, 3.6D-01, -7.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.270682 13 C s 275 2.251561 10 C s 101 -1.788589 4 C s 55 1.757566 2 C dxz 376 1.616361 13 C dyz 42 1.523123 2 C pz 100 -1.397828 4 C pz 374 -1.264887 13 C dxz 43 1.177588 2 C s 188 -1.131567 7 C s Vector 314 Occ=0.000000D+00 E= 3.484134D+00 MO Center= 7.7D-03, -1.6D-02, 4.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.201249 10 C s 373 2.571237 13 C dxy 445 2.356591 16 F s 155 1.946297 6 F s 101 -1.698662 4 C s 360 -1.633177 13 C py 115 -1.571300 4 C dyz 376 -1.458339 13 C dyz 93 -1.385619 4 C s 358 -1.385649 13 C s Vector 315 Occ=0.000000D+00 E= 3.523359D+00 MO Center= 2.3D-01, -5.9D-02, 7.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.378340 7 C s 101 -3.912396 4 C s 376 -2.805637 13 C dyz 273 -1.848279 10 C py 113 1.663487 4 C dxz 100 -1.608105 4 C pz 300 -1.423891 11 F s 358 1.389454 13 C s 184 1.324359 7 C s 362 -1.251640 13 C s Vector 316 Occ=0.000000D+00 E= 3.536159D+00 MO Center= 4.6D-01, -2.3D-01, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.638900 13 C dxz 361 2.044905 13 C pz 362 1.864984 13 C s 275 -1.834278 10 C s 360 -1.570939 13 C py 267 1.529088 10 C s 274 1.305968 10 C pz 376 1.311950 13 C dyz 290 1.267631 10 C dzz 368 -1.078923 13 C dxz Vector 317 Occ=0.000000D+00 E= 3.559020D+00 MO Center= 3.4D-01, -1.2D-01, 5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.930051 7 C s 358 4.754557 13 C s 275 -4.302373 10 C s 361 -4.251062 13 C pz 274 -3.550771 10 C pz 271 -3.081631 10 C s 101 -1.910290 4 C s 272 1.869239 10 C px 99 1.828026 4 C py 287 1.790572 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573230D+00 MO Center= -1.1D+00, 5.2D-01, -7.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.032218 4 C s 188 -5.674810 7 C s 99 3.338033 4 C py 54 2.909368 2 C dxy 41 2.491871 2 C py 275 2.479117 10 C s 39 -2.324317 2 C s 43 -2.024998 2 C s 187 -1.335666 7 C pz 114 1.325025 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617206D+00 MO Center= -1.1D-01, -8.8D-02, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.512436 10 C s 185 -3.191287 7 C px 98 -2.680058 4 C px 187 -2.644676 7 C pz 272 -2.309504 10 C px 97 -1.897522 4 C s 111 -1.806092 4 C dxx 100 -1.713971 4 C pz 275 1.715195 10 C s 181 -1.504295 7 C px Vector 320 Occ=0.000000D+00 E= 3.633454D+00 MO Center= 7.7D-02, -2.0D-01, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.836997 7 C s 39 2.779335 2 C s 112 -1.733255 4 C dxy 185 1.728614 7 C px 272 1.731260 10 C px 329 1.602588 12 F s 273 -1.558101 10 C py 274 1.499194 10 C pz 300 -1.456883 11 F s 202 1.416181 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.662869D+00 MO Center= -1.4D-01, -9.6D-02, -4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.323059 4 C s 184 -4.639123 7 C s 43 -4.358920 2 C s 98 3.561529 4 C px 188 -2.754473 7 C s 274 -2.539545 10 C pz 186 -2.516159 7 C py 112 2.314992 4 C dxy 39 2.261349 2 C s 287 2.211076 10 C dxz Vector 322 Occ=0.000000D+00 E= 3.672046D+00 MO Center= -6.1D-01, 4.7D-01, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.395734 2 C s 40 2.705248 2 C px 466 2.471404 17 H s 36 1.996126 2 C px 184 -1.849570 7 C s 10 -1.838012 1 F s 329 1.816251 12 F s 99 -1.588066 4 C py 200 1.496633 7 C dxz 68 -1.483185 3 F s Vector 323 Occ=0.000000D+00 E= 3.681403D+00 MO Center= -2.7D-01, -1.6D-01, -6.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.716259 7 C s 115 -2.119796 4 C dyz 126 -1.635953 5 F s 274 1.560507 10 C pz 187 1.512568 7 C pz 202 1.379168 7 C dyz 101 -1.332748 4 C s 199 -1.271861 7 C dxy 10 -1.257148 1 F s 271 -1.251312 10 C s Vector 324 Occ=0.000000D+00 E= 3.700265D+00 MO Center= 2.2D-01, 6.1D-03, -1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.055804 4 C s 275 -3.263411 10 C s 43 -2.681395 2 C s 97 2.608929 4 C s 271 -2.349067 10 C s 112 2.133949 4 C dxy 272 1.821890 10 C px 289 1.777095 10 C dyz 286 -1.665950 10 C dxy 362 1.646723 13 C s Vector 325 Occ=0.000000D+00 E= 3.701061D+00 MO Center= -6.4D-02, -3.1D-02, -2.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.397943 4 C s 275 -4.052886 10 C s 115 2.628373 4 C dyz 289 -2.542980 10 C dyz 185 -2.415482 7 C px 43 -2.040279 2 C s 186 -1.866029 7 C py 112 1.767962 4 C dxy 287 1.662853 10 C dxz 198 1.529235 7 C dxx Vector 326 Occ=0.000000D+00 E= 3.721291D+00 MO Center= -2.4D-01, -7.5D-02, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.295825 7 C s 113 -3.597978 4 C dxz 184 3.087892 7 C s 202 2.363105 7 C dyz 200 -1.813657 7 C dxz 289 1.743476 10 C dyz 101 -1.526780 4 C s 286 1.427797 10 C dxy 187 1.414264 7 C pz 126 -1.398430 5 F s Vector 327 Occ=0.000000D+00 E= 3.786964D+00 MO Center= 1.6D-01, -1.6D-01, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.715288 7 C s 275 -5.437676 10 C s 199 -2.875721 7 C dxy 198 -2.512201 7 C dxx 290 2.251332 10 C dzz 300 -2.239575 11 F s 112 -2.210984 4 C dxy 115 1.947532 4 C dyz 200 -1.934281 7 C dxz 329 1.934462 12 F s Vector 328 Occ=0.000000D+00 E= 3.823451D+00 MO Center= -4.3D-02, -6.1D-02, -5.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -3.925933 9 F s 213 3.882064 8 F s 186 2.992550 7 C py 200 -2.581788 7 C dxz 466 2.189630 17 H s 101 -2.136278 4 C s 182 2.124864 7 C py 188 1.931046 7 C s 68 -1.908408 3 F s 201 -1.893698 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.888358D+00 MO Center= -1.2D-01, 1.8D-02, -4.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.627066 2 C s 466 2.403271 17 H s 40 2.215668 2 C px 358 -2.006365 13 C s 242 1.884285 9 F s 185 -1.769636 7 C px 99 -1.739417 4 C py 329 -1.733675 12 F s 36 1.720641 2 C px 274 1.708326 10 C pz Vector 330 Occ=0.000000D+00 E= 3.944716D+00 MO Center= -5.9D-01, 2.7D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -3.390689 13 C s 275 3.190222 10 C s 188 2.996666 7 C s 43 -2.879149 2 C s 416 -2.558085 15 F s 466 -2.462819 17 H s 445 2.368883 16 F s 155 -2.344212 6 F s 359 2.258691 13 C px 200 -2.122500 7 C dxz Vector 331 Occ=0.000000D+00 E= 4.000300D+00 MO Center= -1.2D+00, 1.1D+00, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.127455 3 F s 10 -3.852817 1 F s 275 -3.616876 10 C s 14 2.472957 1 F s 72 -2.386428 3 F s 362 2.250253 13 C s 416 2.119022 15 F s 387 -2.103405 14 F s 329 -2.047935 12 F s 184 -1.924668 7 C s Vector 332 Occ=0.000000D+00 E= 4.033351D+00 MO Center= 9.3D-01, -2.2D-01, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.332590 15 F s 387 -5.370354 14 F s 300 3.418697 11 F s 271 -3.054153 10 C s 101 2.685330 4 C s 360 -2.015108 13 C py 389 -1.873436 14 F py 68 -1.794164 3 F s 10 1.747974 1 F s 356 -1.710175 13 C py Vector 333 Occ=0.000000D+00 E= 4.047905D+00 MO Center= -2.5D-01, -4.4D-02, 1.1D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 5.967180 16 F s 387 -4.894030 14 F s 416 -2.982867 15 F s 101 2.258852 4 C s 275 2.266306 10 C s 68 -2.158771 3 F s 358 2.081261 13 C s 271 -1.803209 10 C s 184 1.780542 7 C s 43 -1.716493 2 C s Vector 334 Occ=0.000000D+00 E= 4.048395D+00 MO Center= -1.9D+00, 8.8D-01, -8.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.775133 1 F s 42 -3.262545 2 C pz 445 -2.334536 16 F s 68 -2.153492 3 F s 271 -2.009631 10 C s 387 1.504804 14 F s 72 -1.443399 3 F s 97 1.262914 4 C s 39 -1.195973 2 C s 57 -1.189647 2 C dyz Vector 335 Occ=0.000000D+00 E= 4.096420D+00 MO Center= -6.3D-01, -2.4D-01, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.553443 10 C s 155 -4.817763 6 F s 213 -3.933602 8 F s 362 -3.893067 13 C s 126 3.407471 5 F s 97 3.240739 4 C s 188 -3.224502 7 C s 329 2.746892 12 F s 242 2.557538 9 F s 271 -2.319870 10 C s Vector 336 Occ=0.000000D+00 E= 4.121370D+00 MO Center= -4.2D-01, 3.9D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.410907 4 C s 188 -5.460597 7 C s 242 -4.571293 9 F s 275 4.391455 10 C s 43 -4.255907 2 C s 126 3.873192 5 F s 97 -3.557967 4 C s 68 -3.424525 3 F s 10 -3.235159 1 F s 329 2.863577 12 F s Vector 337 Occ=0.000000D+00 E= 4.128737D+00 MO Center= -1.5D+00, 4.6D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.968589 2 C s 184 3.557024 7 C s 155 -1.858012 6 F s 199 -1.839876 7 C dxy 387 -1.757090 14 F s 97 -1.687539 4 C s 35 -1.561815 2 C s 53 -1.528132 2 C dxx 112 -1.404200 4 C dxy 213 -1.388688 8 F s Vector 338 Occ=0.000000D+00 E= 4.149347D+00 MO Center= 7.6D-01, -1.9D-01, 6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.863213 11 F s 188 -4.364301 7 C s 358 3.952249 13 C s 416 -3.957052 15 F s 271 -3.708905 10 C s 275 3.708470 10 C s 155 2.785859 6 F s 213 -2.780909 8 F s 445 -2.725860 16 F s 101 2.254559 4 C s Vector 339 Occ=0.000000D+00 E= 4.198027D+00 MO Center= 2.1D-01, -2.4D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.398432 4 C s 300 -5.556024 11 F s 155 5.510886 6 F s 387 -3.818955 14 F s 275 -3.411886 10 C s 329 2.867180 12 F s 68 2.610004 3 F s 100 2.217668 4 C pz 272 2.225457 10 C px 43 -2.144710 2 C s Vector 340 Occ=0.000000D+00 E= 4.217748D+00 MO Center= 3.8D-01, -2.7D-01, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.812065 8 F s 242 -4.168339 9 F s 358 3.996538 13 C s 445 -3.607760 16 F s 387 -2.928013 14 F s 10 2.682290 1 F s 97 2.525124 4 C s 43 2.423199 2 C s 362 -1.989501 13 C s 416 -1.978038 15 F s Vector 341 Occ=0.000000D+00 E= 4.245333D+00 MO Center= 5.2D-01, 3.2D-01, 5.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.943180 10 C s 329 -4.957433 12 F s 68 -4.031381 3 F s 39 3.675989 2 C s 300 -3.556638 11 F s 10 -3.461916 1 F s 213 -2.763939 8 F s 362 2.667547 13 C s 275 -2.641860 10 C s 155 -2.422829 6 F s Vector 342 Occ=0.000000D+00 E= 4.277304D+00 MO Center= 2.2D-01, -6.3D-02, 4.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.335973 7 C s 101 -3.668453 4 C s 445 3.440709 16 F s 213 -2.959588 8 F s 275 -2.487745 10 C s 362 2.478580 13 C s 188 2.427705 7 C s 387 2.296224 14 F s 43 2.027462 2 C s 68 2.018601 3 F s Vector 343 Occ=0.000000D+00 E= 4.288712D+00 MO Center= -4.5D-02, -2.3D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.351987 4 C s 184 -4.427714 7 C s 97 3.207286 4 C s 329 3.221435 12 F s 43 -2.899740 2 C s 188 -2.461210 7 C s 126 -2.131967 5 F s 271 -2.049160 10 C s 242 2.014848 9 F s 10 -1.971573 1 F s Vector 344 Occ=0.000000D+00 E= 4.305243D+00 MO Center= -5.3D-01, -4.2D-01, -3.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.588658 4 C s 126 7.169986 5 F s 97 -6.391760 4 C s 43 -4.391379 2 C s 329 -4.321622 12 F s 271 4.233077 10 C s 155 4.205003 6 F s 213 3.493930 8 F s 184 -3.319915 7 C s 275 -3.306188 10 C s Vector 345 Occ=0.000000D+00 E= 4.323499D+00 MO Center= 6.3D-01, -6.1D-02, -2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.068067 7 C s 184 -7.469619 7 C s 242 6.627225 9 F s 101 -3.396481 4 C s 43 -2.928913 2 C s 275 2.853260 10 C s 213 2.733339 8 F s 300 2.425792 11 F s 329 2.434438 12 F s 362 -2.366176 13 C s Vector 346 Occ=0.000000D+00 E= 4.326591D+00 MO Center= -5.5D-01, 4.1D-01, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.772668 10 C s 188 -11.141122 7 C s 362 -4.451607 13 C s 101 4.344849 4 C s 445 3.140008 16 F s 10 2.809982 1 F s 276 -2.164423 10 C px 449 -1.953843 16 F s 191 -1.938876 7 C pz 184 1.663518 7 C s Vector 347 Occ=0.000000D+00 E= 4.357958D+00 MO Center= -2.4D-01, -1.8D-02, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.268344 4 C s 275 -10.302441 10 C s 43 -7.905534 2 C s 362 7.432394 13 C s 188 -6.822553 7 C s 300 -3.563915 11 F s 155 3.396168 6 F s 126 2.900081 5 F s 103 2.803086 4 C py 159 -2.543240 6 F s Vector 348 Occ=0.000000D+00 E= 4.369336D+00 MO Center= 8.3D-01, -6.7D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.312181 7 C s 275 -17.053482 10 C s 101 -8.091132 4 C s 213 4.594334 8 F s 362 3.708207 13 C s 191 3.348945 7 C pz 217 -3.160624 8 F s 242 3.049059 9 F s 276 2.496101 10 C px 300 -2.431098 11 F s Vector 349 Occ=0.000000D+00 E= 4.378907D+00 MO Center= 3.5D-01, -1.6D-01, 2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.350781 13 C s 188 -4.130994 7 C s 213 3.267857 8 F s 242 -3.144108 9 F s 184 -2.849694 7 C s 445 2.659151 16 F s 449 -2.310802 16 F s 275 -2.132004 10 C s 97 2.080257 4 C s 278 -2.085586 10 C pz Vector 350 Occ=0.000000D+00 E= 4.402607D+00 MO Center= -3.7D-03, -6.1D-02, -2.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.571912 10 C s 362 -5.155962 13 C s 188 4.202131 7 C s 242 -3.416452 9 F s 43 -3.101264 2 C s 358 -2.841186 13 C s 184 2.673246 7 C s 217 -2.555604 8 F s 97 2.480046 4 C s 126 -2.082454 5 F s Vector 351 Occ=0.000000D+00 E= 4.420911D+00 MO Center= -3.7D-01, 2.8D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.409965 4 C s 275 -6.013145 10 C s 43 -5.554498 2 C s 97 3.707672 4 C s 329 -3.186722 12 F s 39 -2.518615 2 C s 213 -2.379776 8 F s 126 2.279272 5 F s 130 -2.218316 5 F s 188 2.136108 7 C s Vector 352 Occ=0.000000D+00 E= 4.427963D+00 MO Center= -2.9D-01, 4.7D-02, 3.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.160950 4 C s 275 6.058514 10 C s 126 5.357222 5 F s 43 -4.569178 2 C s 329 4.489401 12 F s 362 -4.448027 13 C s 130 -3.590814 5 F s 333 -3.602153 12 F s 184 -3.008353 7 C s 242 2.331094 9 F s Vector 353 Occ=0.000000D+00 E= 4.475720D+00 MO Center= -2.8D-01, 1.7D-02, -6.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.172215 2 C s 184 -2.043754 7 C s 101 -2.025253 4 C s 97 1.981764 4 C s 213 1.936172 8 F s 181 -1.677584 7 C px 358 -1.639183 13 C s 39 1.568763 2 C s 94 -1.570741 4 C px 362 -1.489505 13 C s Vector 354 Occ=0.000000D+00 E= 4.862332D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.556819 4 C s 43 -5.677833 2 C s 188 -2.119619 7 C s 275 -1.552062 10 C s 184 1.536719 7 C s 36 -1.423885 2 C px 103 1.398820 4 C py 467 1.340096 17 H s 469 -1.206668 17 H px 97 -1.088944 4 C s Vector 355 Occ=0.000000D+00 E= 6.285497D+00 MO Center= 1.2D+00, -6.8D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.720882 7 C s 101 -2.928962 4 C s 278 1.842207 10 C pz 362 -1.719471 13 C s 43 1.619880 2 C s 271 1.078853 10 C s 190 0.943856 7 C py 275 -0.818704 10 C s 384 0.790048 14 F px 103 -0.769251 4 C py Vector 356 Occ=0.000000D+00 E= 6.315845D+00 MO Center= 4.7D-01, 1.5D-01, 1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.102141 4 C s 97 1.645089 4 C s 43 -1.249477 2 C s 275 -1.188569 10 C s 414 1.001714 15 F py 410 -0.802414 15 F py 189 0.710387 7 C px 418 -0.708464 15 F py 39 -0.582436 2 C s 443 -0.535498 16 F py Vector 357 Occ=0.000000D+00 E= 6.323602D+00 MO Center= 2.4D-01, 2.2D-01, -5.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.065679 13 C s 43 0.815466 2 C s 275 -0.766088 10 C s 188 -0.707996 7 C s 271 0.693364 10 C s 65 0.669548 3 F px 189 -0.667500 7 C px 242 -0.670259 9 F s 273 -0.660394 10 C py 186 0.655122 7 C py Vector 358 Occ=0.000000D+00 E= 6.326314D+00 MO Center= -3.9D-01, 5.1D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.346733 7 C s 43 3.071140 2 C s 39 2.570644 2 C s 362 1.191188 13 C s 103 -1.067794 4 C py 102 1.010854 4 C px 14 -0.805745 1 F s 45 -0.752363 2 C py 35 -0.742352 2 C s 278 -0.701050 10 C pz Vector 359 Occ=0.000000D+00 E= 6.338877D+00 MO Center= -7.0D-02, -4.3D-01, 7.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.481744 7 C s 43 -1.589559 2 C s 362 -1.446188 13 C s 184 -1.010227 7 C s 97 -0.850228 4 C s 360 -0.772345 13 C py 386 0.742698 14 F pz 384 0.660097 14 F px 391 -0.618398 14 F s 189 -0.605057 7 C px Vector 360 Occ=0.000000D+00 E= 6.344631D+00 MO Center= 6.0D-02, 4.4D-01, 4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.765245 7 C s 39 -2.584875 2 C s 275 -2.584728 10 C s 101 -2.539777 4 C s 102 -1.343754 4 C px 43 -1.220821 2 C s 97 1.012884 4 C s 278 0.763487 10 C pz 276 0.718303 10 C px 72 0.713701 3 F s Vector 361 Occ=0.000000D+00 E= 6.353878D+00 MO Center= 9.3D-02, 9.1D-02, 9.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.989380 10 C s 362 -3.391832 13 C s 101 2.981234 4 C s 188 -2.488267 7 C s 358 -2.025209 13 C s 43 -1.548999 2 C s 184 1.542996 7 C s 365 0.943447 13 C pz 391 0.937024 14 F s 449 0.930052 16 F s Vector 362 Occ=0.000000D+00 E= 6.364413D+00 MO Center= -8.4D-01, -1.4D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.787415 10 C s 101 -3.566428 4 C s 189 -2.812090 7 C px 97 1.723199 4 C s 278 -1.672329 10 C pz 191 -1.579626 7 C pz 39 -1.520117 2 C s 102 -1.464064 4 C px 43 -1.268477 2 C s 277 -0.919589 10 C py Vector 363 Occ=0.000000D+00 E= 6.384770D+00 MO Center= -1.8D-01, -8.2D-02, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.132238 4 C s 188 -3.964013 7 C s 275 2.134740 10 C s 362 -1.419461 13 C s 43 -1.391513 2 C s 358 1.315400 13 C s 102 1.244810 4 C px 97 -1.204563 4 C s 184 1.012440 7 C s 449 -0.986413 16 F s Vector 364 Occ=0.000000D+00 E= 6.393581D+00 MO Center= 6.3D-01, -1.2D-01, 5.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.369550 10 C s 362 -2.107573 13 C s 101 -1.950018 4 C s 188 -1.503493 7 C s 358 -1.173914 13 C s 189 -1.015606 7 C px 359 -0.878923 13 C px 39 0.873776 2 C s 191 -0.873696 7 C pz 271 -0.807581 10 C s Vector 365 Occ=0.000000D+00 E= 6.401414D+00 MO Center= 4.7D-02, 1.7D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.850546 4 C s 188 -1.829848 7 C s 358 -1.578108 13 C s 189 1.352707 7 C px 275 -1.167368 10 C s 362 -1.040559 13 C s 102 1.019943 4 C px 333 0.832714 12 F s 360 -0.748918 13 C py 14 -0.695603 1 F s Vector 366 Occ=0.000000D+00 E= 6.402588D+00 MO Center= 2.2D-02, 4.8D-01, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.896421 4 C s 188 -2.888575 7 C s 358 2.378400 13 C s 275 1.981840 10 C s 39 1.558605 2 C s 271 -1.326008 10 C s 43 -1.315989 2 C s 278 -0.898641 10 C pz 103 0.739819 4 C py 354 -0.710408 13 C s Vector 367 Occ=0.000000D+00 E= 6.408213D+00 MO Center= 2.1D-01, 4.2D-02, -5.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.400675 13 C s 271 -1.923630 10 C s 275 1.864312 10 C s 188 -1.555806 7 C s 184 1.161138 7 C s 391 -1.055598 14 F s 101 0.882059 4 C s 272 0.797456 10 C px 360 -0.766980 13 C py 43 -0.731294 2 C s Vector 368 Occ=0.000000D+00 E= 6.418825D+00 MO Center= -6.4D-02, -5.3D-02, -5.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.527997 7 C s 101 3.396251 4 C s 275 3.124694 10 C s 43 -1.274130 2 C s 358 1.172077 13 C s 102 1.110258 4 C px 184 -1.053670 7 C s 273 -1.048168 10 C py 271 -1.032587 10 C s 362 -0.994656 13 C s Vector 369 Occ=0.000000D+00 E= 6.423601D+00 MO Center= -4.4D-01, -3.4D-01, -6.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.183037 4 C s 102 1.161378 4 C px 43 -1.121414 2 C s 362 -1.044891 13 C s 188 -0.963777 7 C s 278 0.899952 10 C pz 130 -0.892797 5 F s 98 -0.853391 4 C px 189 0.845874 7 C px 271 -0.842454 10 C s Vector 370 Occ=0.000000D+00 E= 6.433170D+00 MO Center= 2.4D-01, -2.7D-01, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.507426 7 C s 184 -2.052601 7 C s 362 -1.655926 13 C s 43 -1.522372 2 C s 101 1.511680 4 C s 130 -1.249388 5 F s 100 1.168698 4 C pz 333 -1.104790 12 F s 273 0.900836 10 C py 191 0.853462 7 C pz Vector 371 Occ=0.000000D+00 E= 6.442242D+00 MO Center= 6.9D-01, 2.2D-01, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.189511 4 C s 43 2.941585 2 C s 97 2.270355 4 C s 358 -2.259643 13 C s 188 1.806323 7 C s 275 -1.439764 10 C s 362 -1.367347 13 C s 333 1.253999 12 F s 278 1.247101 10 C pz 39 -1.086704 2 C s Vector 372 Occ=0.000000D+00 E= 6.453201D+00 MO Center= 2.2D-01, -6.5D-01, -4.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.400928 10 C s 188 -3.190668 7 C s 271 -2.490050 10 C s 362 -2.283216 13 C s 187 1.447127 7 C pz 246 1.105339 9 F s 217 1.040828 8 F s 272 1.015226 10 C px 186 1.007547 7 C py 191 -0.944262 7 C pz Vector 373 Occ=0.000000D+00 E= 6.464003D+00 MO Center= 5.4D-01, 9.6D-02, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.345938 13 C s 275 3.019818 10 C s 101 -1.737959 4 C s 272 1.724247 10 C px 39 -1.456399 2 C s 304 -1.064979 11 F s 391 -1.037911 14 F s 274 -0.955494 10 C pz 184 0.923556 7 C s 300 -0.919836 11 F s Vector 374 Occ=0.000000D+00 E= 6.507492D+00 MO Center= -9.0D-01, 3.0D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.113874 7 C s 101 6.954028 4 C s 184 3.409699 7 C s 275 3.052329 10 C s 39 2.185461 2 C s 43 -1.865843 2 C s 271 -1.683594 10 C s 99 -1.239751 4 C py 189 1.197323 7 C px 97 -0.990903 4 C s Vector 375 Occ=0.000000D+00 E= 6.517583D+00 MO Center= 4.8D-01, 4.8D-01, -1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.063040 4 C s 97 3.007119 4 C s 275 -2.750724 10 C s 188 2.555606 7 C s 271 2.379601 10 C s 43 -1.854435 2 C s 130 -1.804530 5 F s 217 -1.307388 8 F s 159 -1.278949 6 F s 186 -1.253526 7 C py Vector 376 Occ=0.000000D+00 E= 6.527158D+00 MO Center= 1.4D-01, -4.9D-01, -9.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.292414 4 C s 362 -1.721397 13 C s 185 1.638197 7 C px 275 1.569464 10 C s 188 1.549785 7 C s 304 -1.343963 11 F s 130 -1.293540 5 F s 246 -1.157329 9 F s 271 1.068606 10 C s 101 0.977678 4 C s Vector 377 Occ=0.000000D+00 E= 6.550961D+00 MO Center= 3.3D-01, -2.5D-01, -6.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.743341 10 C s 362 -5.577129 13 C s 188 3.837560 7 C s 184 2.393334 7 C s 97 2.326498 4 C s 43 -2.311480 2 C s 101 2.118257 4 C s 217 -2.050999 8 F s 246 -1.857061 9 F s 278 1.805526 10 C pz Vector 378 Occ=0.000000D+00 E= 6.569494D+00 MO Center= -2.8D-02, 6.6D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.159777 10 C s 184 3.780603 7 C s 271 3.487035 10 C s 97 -3.372599 4 C s 362 -3.312415 13 C s 101 -2.850407 4 C s 39 -1.777734 2 C s 358 -1.766628 13 C s 189 -1.337360 7 C px 304 -1.296167 11 F s Vector 379 Occ=0.000000D+00 E= 6.581134D+00 MO Center= -1.5D-01, -4.4D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.739631 10 C s 188 -3.843778 7 C s 101 2.534538 4 C s 271 1.783884 10 C s 43 -1.771236 2 C s 362 -1.687699 13 C s 387 -1.655399 14 F s 304 -1.566511 11 F s 39 1.478665 2 C s 272 1.406055 10 C px Vector 380 Occ=0.000000D+00 E= 6.582127D+00 MO Center= 5.2D-01, -4.5D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.101806 7 C s 275 -6.577610 10 C s 184 4.382684 7 C s 101 -3.400866 4 C s 271 -3.275514 10 C s 362 2.347345 13 C s 97 -2.271926 4 C s 217 -1.456751 8 F s 358 1.375673 13 C s 102 -1.278959 4 C px Vector 381 Occ=0.000000D+00 E= 6.619238D+00 MO Center= -1.3D+00, 9.9D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.037094 4 C s 43 -5.553241 2 C s 39 -4.761077 2 C s 97 3.617515 4 C s 184 1.581811 7 C s 271 -1.531919 10 C s 103 1.500177 4 C py 358 1.407828 13 C s 246 -1.203248 9 F s 14 1.147486 1 F s Vector 382 Occ=0.000000D+00 E= 6.742194D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.272450 7 C s 275 -2.176156 10 C s 271 -1.527022 10 C s 97 1.475273 4 C s 101 1.434598 4 C s 184 1.288329 7 C s 43 -1.127637 2 C s 9 1.000738 1 F pz 39 -0.898971 2 C s 5 -0.742987 1 F pz Vector 383 Occ=0.000000D+00 E= 6.776543D+00 MO Center= 8.4D-01, -4.9D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.307865 4 C s 101 1.123576 4 C s 385 -1.041355 14 F py 381 0.771114 14 F py 360 0.759100 13 C py 188 -0.715877 7 C s 273 -0.712075 10 C py 327 0.673964 12 F py 391 0.635984 14 F s 356 -0.609495 13 C py Vector 384 Occ=0.000000D+00 E= 6.809902D+00 MO Center= 2.0D-01, -3.3D-01, 8.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.080934 7 C s 362 -0.744326 13 C s 100 0.712962 4 C pz 185 -0.699705 7 C px 275 0.665147 10 C s 442 -0.652016 16 F px 211 -0.585921 8 F py 290 0.585750 10 C dzz 297 -0.571330 11 F px 154 -0.531758 6 F pz Vector 385 Occ=0.000000D+00 E= 6.836372D+00 MO Center= 1.1D-01, -1.8D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.637987 7 C s 184 1.665976 7 C s 101 -1.395071 4 C s 271 1.208551 10 C s 442 -0.925120 16 F px 97 -0.917780 4 C s 358 -0.862012 13 C s 186 -0.791773 7 C py 187 0.752129 7 C pz 213 -0.722686 8 F s Vector 386 Occ=0.000000D+00 E= 6.889144D+00 MO Center= 9.7D-02, -1.2D-01, -2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.534383 7 C s 101 -2.872197 4 C s 275 -2.158256 10 C s 184 1.390882 7 C s 43 1.008672 2 C s 115 -0.832294 4 C dyz 186 0.694491 7 C py 202 0.692677 7 C dyz 190 0.687729 7 C py 200 0.690442 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.938451D+00 MO Center= 7.0D-01, -3.9D-01, -1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.169226 10 C s 358 0.993914 13 C s 362 -0.972684 13 C s 188 -0.912253 7 C s 211 -0.877244 8 F py 39 -0.834280 2 C s 97 -0.837565 4 C s 288 -0.751510 10 C dyy 327 -0.749171 12 F py 99 -0.685032 4 C py Vector 388 Occ=0.000000D+00 E= 8.667693D+00 MO Center= 8.5D-01, -1.9D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.296342 13 C s 271 -10.525501 10 C s 184 3.677771 7 C s 354 3.025022 13 C s 372 -2.963726 13 C dxx 375 -2.951636 13 C dyy 377 -2.905014 13 C dzz 288 2.454039 10 C dyy 285 2.441485 10 C dxx 290 2.426591 10 C dzz Vector 389 Occ=0.000000D+00 E= 8.677939D+00 MO Center= -4.7D-02, -3.2D-01, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.958556 7 C s 97 -8.928419 4 C s 358 -4.739621 13 C s 271 -3.405878 10 C s 180 2.773514 7 C s 203 -2.703765 7 C dzz 198 -2.666583 7 C dxx 201 -2.649357 7 C dyy 39 2.489447 2 C s 195 -2.170994 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700138D+00 MO Center= -1.2D+00, 6.5D-01, -7.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.649469 2 C s 97 -6.208301 4 C s 271 4.406888 10 C s 184 -4.198513 7 C s 35 3.439255 2 C s 53 -3.032750 2 C dxx 58 -2.885909 2 C dzz 56 -2.870362 2 C dyy 101 -2.566316 4 C s 358 2.541821 13 C s Vector 391 Occ=0.000000D+00 E= 8.723120D+00 MO Center= -6.1D-01, 2.1D-01, -2.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.986611 4 C s 39 5.019850 2 C s 271 -4.786304 10 C s 358 -4.342876 13 C s 35 3.130529 2 C s 93 2.820026 4 C s 354 -2.178342 13 C s 114 -2.145942 4 C dyy 116 -2.122401 4 C dzz 101 -2.106821 4 C s Vector 392 Occ=0.000000D+00 E= 8.770125D+00 MO Center= 3.1D-01, -1.8D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.975838 7 C s 271 6.148282 10 C s 97 3.762009 4 C s 180 3.298852 7 C s 267 3.096306 10 C s 93 2.486822 4 C s 358 2.060875 13 C s 198 -1.987422 7 C dxx 192 -1.973091 7 C dxx 203 -1.975453 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984289D+00 MO Center= 3.3D-01, -3.5D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.689762 4 C s 271 1.349262 10 C s 188 -1.220314 7 C s 184 -1.197465 7 C s 275 1.026723 10 C s 39 -1.009429 2 C s 101 0.982696 4 C s 397 -0.948318 14 F dxz 457 0.818884 16 F dyz 428 -0.568613 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993525D+00 MO Center= 6.8D-01, -6.5D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.076708 10 C s 188 0.755979 7 C s 428 -0.734046 15 F dyz 97 0.688958 4 C s 184 -0.580060 7 C s 395 0.569131 14 F dxx 39 -0.536910 2 C s 400 -0.537949 14 F dzz 358 -0.467229 13 C s 251 -0.455400 9 F dxy Vector 395 Occ=0.000000D+00 E= 9.006951D+00 MO Center= 4.0D-01, 1.3D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.362679 7 C s 39 -1.139922 2 C s 184 1.007555 7 C s 358 0.904966 13 C s 425 -0.778531 15 F dxy 457 -0.685742 16 F dyz 101 -0.666895 4 C s 454 -0.613552 16 F dxy 14 0.541603 1 F s 426 0.523440 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.009233D+00 MO Center= -4.7D-01, -4.8D-01, -6.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.954223 2 C s 97 -0.876736 4 C s 136 0.662050 5 F dxz 138 -0.598360 5 F dyz 188 0.552746 7 C s 167 -0.531065 6 F dyz 187 0.532739 7 C pz 254 0.488188 9 F dyz 251 0.482836 9 F dxy 184 0.433915 7 C s Vector 397 Occ=0.000000D+00 E= 9.012056D+00 MO Center= -3.7D-01, 4.5D-01, -2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.201647 13 C s 271 -0.788764 10 C s 78 -0.747663 3 F dxz 457 -0.568869 16 F dyz 20 -0.508010 1 F dxz 97 0.486476 4 C s 362 0.423241 13 C s 312 -0.416223 11 F dyz 339 0.411630 12 F dxz 77 -0.401435 3 F dxy Vector 398 Occ=0.000000D+00 E= 9.021447D+00 MO Center= 1.2D+00, 2.4D-01, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.308142 4 C s 358 1.151772 13 C s 312 -1.127777 11 F dyz 39 1.077131 2 C s 188 1.082466 7 C s 362 -0.950181 13 C s 339 0.933447 12 F dxz 275 0.867069 10 C s 43 -0.558565 2 C s 130 -0.554882 5 F s Vector 399 Occ=0.000000D+00 E= 9.022310D+00 MO Center= 4.7D-01, -2.2D-01, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.752669 9 F dxy 223 0.742563 8 F dxz 275 0.646222 10 C s 101 0.620573 4 C s 188 -0.564818 7 C s 78 -0.452000 3 F dxz 43 -0.449606 2 C s 271 0.450190 10 C s 126 0.412321 5 F s 39 0.400023 2 C s Vector 400 Occ=0.000000D+00 E= 9.024488D+00 MO Center= -1.4D-01, -4.0D-01, -5.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.223329 13 C s 101 0.673694 4 C s 164 -0.654226 6 F dxy 165 0.573196 6 F dxz 135 0.456841 5 F dxy 184 -0.450472 7 C s 35 -0.427963 2 C s 39 0.412076 2 C s 97 -0.412247 4 C s 136 0.385404 5 F dxz Vector 401 Occ=0.000000D+00 E= 9.066669D+00 MO Center= -3.9D-02, 5.0D-01, -4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.609337 2 C s 101 0.598580 4 C s 271 -0.585766 10 C s 362 -0.545697 13 C s 80 -0.535875 3 F dyz 72 -0.463516 3 F s 275 0.455407 10 C s 77 -0.433624 3 F dxy 342 -0.429804 12 F dzz 164 -0.425537 6 F dxy Vector 402 Occ=0.000000D+00 E= 9.083048D+00 MO Center= 2.8D-02, -2.9D-01, -5.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.227774 13 C s 275 0.868611 10 C s 271 -0.623381 10 C s 251 -0.555712 9 F dxy 135 0.489016 5 F dxy 223 0.465749 8 F dxz 329 0.461487 12 F s 39 -0.440316 2 C s 164 -0.436673 6 F dxy 187 -0.428079 7 C pz Vector 403 Occ=0.000000D+00 E= 9.086255D+00 MO Center= -7.4D-01, 7.9D-01, -9.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.391680 10 C s 271 1.159268 10 C s 77 0.861673 3 F dxy 43 -0.792373 2 C s 101 0.781297 4 C s 362 -0.761427 13 C s 19 -0.632816 1 F dxy 80 0.614515 3 F dyz 246 -0.581834 9 F s 184 0.560955 7 C s Vector 404 Occ=0.000000D+00 E= 9.102811D+00 MO Center= 2.4D-01, -6.0D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.912430 14 F dxy 397 0.842173 14 F dxz 180 0.570347 7 C s 39 -0.534814 2 C s 271 0.487180 10 C s 428 -0.485951 15 F dyz 188 0.474241 7 C s 425 -0.474205 15 F dxy 402 -0.464763 14 F dxy 403 -0.435952 14 F dxz Vector 405 Occ=0.000000D+00 E= 9.108622D+00 MO Center= 4.1D-01, 4.3D-02, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.329986 7 C s 39 -0.774877 2 C s 101 -0.731278 4 C s 180 0.640784 7 C s 455 0.637275 16 F dxz 425 0.606255 15 F dxy 275 0.584819 10 C s 339 -0.522322 12 F dxz 362 -0.524764 13 C s 271 0.436784 10 C s Vector 406 Occ=0.000000D+00 E= 9.115234D+00 MO Center= -6.2D-01, 3.2D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.357236 13 C s 275 -0.765262 10 C s 97 -0.733352 4 C s 19 0.693567 1 F dxy 184 0.600340 7 C s 180 -0.562269 7 C s 333 -0.509178 12 F s 43 0.483712 2 C s 185 -0.480073 7 C px 466 0.462043 17 H s Vector 407 Occ=0.000000D+00 E= 9.119888D+00 MO Center= -5.8D-01, 3.6D-01, -5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.380148 4 C s 19 -1.031492 1 F dxy 358 -0.926428 13 C s 362 -0.775994 13 C s 275 0.765766 10 C s 271 0.757560 10 C s 164 -0.693112 6 F dxy 101 0.560064 4 C s 180 0.550784 7 C s 77 -0.545481 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.127503D+00 MO Center= 5.3D-01, -3.2D-02, 9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.823212 13 C s 101 -1.622457 4 C s 271 -1.464741 10 C s 354 -0.747051 13 C s 43 0.610703 2 C s 362 0.534530 13 C s 217 0.501909 8 F s 93 -0.487900 4 C s 361 -0.483084 13 C pz 391 -0.483373 14 F s Vector 409 Occ=0.000000D+00 E= 9.133551D+00 MO Center= -4.4D-01, -2.2D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.210123 10 C s 101 1.039001 4 C s 43 -0.751786 2 C s 97 -0.747503 4 C s 362 -0.740503 13 C s 39 -0.619580 2 C s 100 -0.598822 4 C pz 338 -0.595493 12 F dxy 130 0.518699 5 F s 223 -0.501700 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.139612D+00 MO Center= 7.5D-01, 1.7D-01, -5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.307113 10 C s 43 1.010804 2 C s 39 0.983768 2 C s 97 -0.919544 4 C s 101 -0.888407 4 C s 251 0.718278 9 F dxy 309 -0.699892 11 F dxy 35 -0.617352 2 C s 252 0.606710 9 F dxz 362 -0.607713 13 C s Vector 411 Occ=0.000000D+00 E= 9.147113D+00 MO Center= 8.7D-02, 7.4D-02, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.414556 4 C s 93 -0.794259 4 C s 77 -0.555617 3 F dxy 254 -0.550968 9 F dyz 358 0.524126 13 C s 43 -0.485374 2 C s 304 0.485285 11 F s 188 0.457621 7 C s 114 -0.451812 4 C dyy 116 -0.426265 4 C dzz Vector 412 Occ=0.000000D+00 E= 9.149400D+00 MO Center= 3.2D-02, -1.3D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.775581 10 C s 184 0.757915 7 C s 354 0.734221 13 C s 358 -0.653331 13 C s 164 0.638052 6 F dxy 35 0.588185 2 C s 188 -0.581272 7 C s 275 0.522077 10 C s 39 -0.484805 2 C s 360 -0.485977 13 C py Vector 413 Occ=0.000000D+00 E= 9.163590D+00 MO Center= -3.5D-01, 7.7D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.403778 4 C s 39 -1.022081 2 C s 358 0.969606 13 C s 97 0.817611 4 C s 338 -0.646359 12 F dxy 42 -0.614179 2 C pz 188 -0.568203 7 C s 81 -0.484729 3 F dzz 19 -0.472076 1 F dxy 272 0.438297 10 C px Vector 414 Occ=0.000000D+00 E= 9.169266D+00 MO Center= 3.6D-01, -1.7D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.166467 10 C s 267 -1.098336 10 C s 275 0.999339 10 C s 39 0.528669 2 C s 304 -0.507019 11 F s 333 -0.499719 12 F s 339 0.480310 12 F dxz 458 0.476700 16 F dzz 428 -0.470378 15 F dyz 101 -0.457594 4 C s Vector 415 Occ=0.000000D+00 E= 9.179141D+00 MO Center= -2.0D-01, -4.0D-02, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.815581 7 C s 271 -1.814234 10 C s 180 -1.269815 7 C s 97 -1.195404 4 C s 101 1.062639 4 C s 201 -0.827330 7 C dyy 203 -0.772114 7 C dzz 43 -0.755100 2 C s 275 0.740871 10 C s 267 0.689004 10 C s Vector 416 Occ=0.000000D+00 E= 9.187589D+00 MO Center= -1.1D-01, 1.3D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.447739 7 C s 271 -1.879065 10 C s 272 0.951009 10 C px 180 -0.926209 7 C s 100 0.767723 4 C pz 39 -0.743364 2 C s 97 -0.696842 4 C s 338 -0.660792 12 F dxy 273 -0.651045 10 C py 267 0.570211 10 C s Vector 417 Occ=0.000000D+00 E= 9.217853D+00 MO Center= -9.0D-03, -4.5D-01, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.065457 10 C s 39 -1.859727 2 C s 358 1.192779 13 C s 186 0.874181 7 C py 35 0.782992 2 C s 242 -0.775289 9 F s 267 -0.735295 10 C s 188 0.728668 7 C s 187 -0.665838 7 C pz 213 0.663434 8 F s Vector 418 Occ=0.000000D+00 E= 9.220443D+00 MO Center= 5.0D-01, -4.4D-01, -6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.630344 10 C s 358 -1.933572 13 C s 188 1.880460 7 C s 97 1.165246 4 C s 275 -1.066663 10 C s 223 0.911334 8 F dxz 267 -0.907252 10 C s 39 0.782084 2 C s 300 -0.724031 11 F s 100 -0.715436 4 C pz Vector 419 Occ=0.000000D+00 E= 9.227026D+00 MO Center= -2.1D-01, 6.5D-02, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.570296 4 C s 271 -1.569022 10 C s 93 -1.274640 4 C s 184 -1.237251 7 C s 101 -1.153623 4 C s 188 1.076451 7 C s 185 0.720954 7 C px 267 0.711750 10 C s 111 -0.656927 4 C dxx 98 0.587511 4 C px Vector 420 Occ=0.000000D+00 E= 9.241269D+00 MO Center= 7.5D-01, -3.4D-01, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -0.975510 10 C s 97 0.968088 4 C s 359 -0.920239 13 C px 101 0.856273 4 C s 184 -0.850624 7 C s 43 -0.723976 2 C s 457 0.695613 16 F dyz 275 -0.687163 10 C s 396 -0.664181 14 F dxy 429 -0.635170 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.254062D+00 MO Center= 5.1D-01, -2.1D-02, 1.7D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.735567 10 C s 184 -1.221783 7 C s 275 -0.925315 10 C s 455 -0.832255 16 F dxz 428 -0.794646 15 F dyz 329 -0.741809 12 F s 399 0.745308 14 F dyz 188 0.617692 7 C s 358 -0.617636 13 C s 457 -0.617136 16 F dyz Vector 422 Occ=0.000000D+00 E= 9.299705D+00 MO Center= -9.9D-01, 9.0D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.692979 4 C s 39 1.684246 2 C s 271 -1.232403 10 C s 275 0.770333 10 C s 78 0.747561 3 F dxz 93 -0.740142 4 C s 80 -0.699424 3 F dyz 40 0.646994 2 C px 101 0.633396 4 C s 184 -0.608834 7 C s Vector 423 Occ=0.000000D+00 E= 9.308980D+00 MO Center= -1.1D+00, 3.1D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.079136 10 C s 184 -1.800568 7 C s 358 -1.520364 13 C s 97 1.434178 4 C s 20 -0.740578 1 F dxz 180 0.582705 7 C s 225 0.568477 8 F dyz 19 -0.563910 1 F dxy 267 -0.564831 10 C s 93 -0.547405 4 C s Vector 424 Occ=0.000000D+00 E= 9.315884D+00 MO Center= 2.1D-01, 1.5D-02, -4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.419299 7 C s 271 -0.703199 10 C s 274 0.681454 10 C pz 341 -0.656578 12 F dyz 39 -0.620587 2 C s 310 -0.562141 11 F dxz 43 -0.553194 2 C s 251 -0.538648 9 F dxy 20 0.533324 1 F dxz 222 0.523474 8 F dxy Vector 425 Occ=0.000000D+00 E= 9.343192D+00 MO Center= 4.2D-01, 1.9D-01, -4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.219415 7 C s 97 -1.012804 4 C s 341 0.881985 12 F dyz 362 -0.676098 13 C s 275 0.587315 10 C s 347 -0.572458 12 F dyz 101 0.535370 4 C s 180 -0.525629 7 C s 225 -0.520633 8 F dyz 358 0.504836 13 C s Vector 426 Occ=0.000000D+00 E= 9.377851D+00 MO Center= 3.0D-01, -3.8D-01, 3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.371520 7 C s 39 -1.514987 2 C s 271 1.365238 10 C s 358 -1.184494 13 C s 180 -1.056481 7 C s 310 0.893960 11 F dxz 267 -0.680926 10 C s 35 0.646970 2 C s 316 -0.592363 11 F dxz 165 0.570725 6 F dxz Vector 427 Occ=0.000000D+00 E= 9.416394D+00 MO Center= 7.3D-01, -3.0D-01, 1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.220925 7 C s 271 -1.777106 10 C s 39 -1.302121 2 C s 97 1.290346 4 C s 180 -1.060314 7 C s 267 0.997078 10 C s 399 0.780371 14 F dyz 310 0.682342 11 F dxz 455 0.589138 16 F dxz 425 0.534680 15 F dxy Vector 428 Occ=0.000000D+00 E= 9.434202D+00 MO Center= 2.3D-01, 2.7D-01, -4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.147270 4 C s 188 -0.915204 7 C s 289 -0.818268 10 C dyz 271 -0.808190 10 C s 275 -0.748179 10 C s 184 0.715555 7 C s 185 -0.684982 7 C px 341 0.659673 12 F dyz 310 -0.654151 11 F dxz 55 -0.647614 2 C dxz Vector 429 Occ=0.000000D+00 E= 9.453247D+00 MO Center= 6.1D-01, -4.2D-01, -5.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.169135 4 C s 271 -1.818360 10 C s 222 -1.075005 8 F dxy 93 -0.930586 4 C s 341 -0.903246 12 F dyz 358 0.898026 13 C s 228 0.734156 8 F dxy 267 0.688142 10 C s 347 0.624534 12 F dyz 98 0.576249 4 C px Vector 430 Occ=0.000000D+00 E= 9.511206D+00 MO Center= -5.6D-01, -1.2D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.721411 7 C s 275 -1.284720 10 C s 115 1.099550 4 C dyz 113 -0.857990 4 C dxz 271 0.740365 10 C s 39 -0.731973 2 C s 57 0.681935 2 C dyz 199 0.651714 7 C dxy 200 -0.637449 7 C dxz 55 -0.617674 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.547805D+00 MO Center= -6.0D-01, 4.7D-02, -8.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.086326 4 C s 184 -2.055534 7 C s 39 -1.962251 2 C s 188 1.904661 7 C s 271 1.091071 10 C s 101 -0.919755 4 C s 358 -0.917371 13 C s 116 -0.866825 4 C dzz 58 0.752996 2 C dzz 165 -0.726632 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.575416D+00 MO Center= 3.3D-01, 5.0D-01, -7.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.781970 10 C s 101 -1.283211 4 C s 271 -1.213770 10 C s 97 0.997562 4 C s 184 0.895809 7 C s 39 -0.860086 2 C s 338 0.829668 12 F dxy 286 -0.811391 10 C dxy 358 0.726369 13 C s 188 -0.698319 7 C s Vector 433 Occ=0.000000D+00 E= 9.602335D+00 MO Center= -7.9D-03, 2.3D-01, -6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.555187 4 C s 39 -1.109326 2 C s 225 -0.789784 8 F dyz 338 -0.749689 12 F dxy 271 -0.734330 10 C s 202 0.707551 7 C dyz 286 0.710108 10 C dxy 112 -0.613423 4 C dxy 231 0.604352 8 F dyz 267 0.604119 10 C s Vector 434 Occ=0.000000D+00 E= 9.608720D+00 MO Center= -4.7D-01, -2.6D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.360511 4 C s 200 1.001695 7 C dxz 112 -0.885706 4 C dxy 113 0.831413 4 C dxz 93 -0.824889 4 C s 39 -0.719410 2 C s 202 -0.659050 7 C dyz 225 0.654446 8 F dyz 289 -0.627293 10 C dyz 252 -0.567540 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.659208D+00 MO Center= 6.6D-01, -2.2D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.394635 13 C s 372 -1.041384 13 C dxx 373 -0.906429 13 C dxy 416 0.893300 15 F s 396 0.857095 14 F dxy 290 0.772111 10 C dzz 402 -0.694607 14 F dxy 426 -0.652706 15 F dxz 271 -0.611379 10 C s 287 0.609169 10 C dxz Vector 436 Occ=0.000000D+00 E= 9.678979D+00 MO Center= 5.6D-01, -3.5D-01, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.259952 7 C s 376 1.185565 13 C dyz 373 1.014860 13 C dxy 455 1.016846 16 F dxz 271 -0.977025 10 C s 275 0.980102 10 C s 445 0.959670 16 F s 289 0.869391 10 C dyz 461 -0.857974 16 F dxz 287 -0.822168 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.733703D+00 MO Center= 7.7D-02, -2.1D-01, 9.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.224423 13 C s 184 2.463961 7 C s 271 -2.328591 10 C s 275 2.314755 10 C s 362 -1.639086 13 C s 375 -1.558807 13 C dyy 372 -1.408359 13 C dxx 387 1.344996 14 F s 97 -1.306880 4 C s 445 1.271961 16 F s Vector 438 Occ=0.000000D+00 E= 9.754978D+00 MO Center= -7.6D-01, 3.6D-01, -1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -3.326496 13 C s 39 3.050554 2 C s 97 -1.792378 4 C s 275 -1.648708 10 C s 68 1.361860 3 F s 375 1.190092 13 C dyy 362 1.165395 13 C s 372 1.153906 13 C dxx 58 -1.121238 2 C dzz 387 -0.989654 14 F s Vector 439 Occ=0.000000D+00 E= 9.774241D+00 MO Center= -1.2D+00, 1.5D+00, -6.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.993409 1 F s 101 1.761650 4 C s 68 -1.602927 3 F s 42 -1.578258 2 C pz 188 1.395393 7 C s 100 -1.266305 4 C pz 43 -1.255296 2 C s 38 -1.110177 2 C pz 22 -1.091090 1 F dyz 57 -1.093030 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.793874D+00 MO Center= 5.9D-01, 2.8D-01, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.024379 12 F s 300 -1.715706 11 F s 273 -1.700194 10 C py 188 1.584798 7 C s 97 1.431625 4 C s 184 -1.319725 7 C s 271 1.304193 10 C s 362 -1.240840 13 C s 304 -1.170890 11 F s 445 1.129387 16 F s Vector 441 Occ=0.000000D+00 E= 9.803557D+00 MO Center= 1.4D-01, 6.6D-03, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.089719 12 F s 126 -1.805732 5 F s 242 1.611053 9 F s 100 1.481527 4 C pz 155 1.480886 6 F s 275 -1.420290 10 C s 273 -1.275368 10 C py 331 -1.140839 12 F py 416 1.129298 15 F s 288 -1.111323 10 C dyy Vector 442 Occ=0.000000D+00 E= 9.815552D+00 MO Center= 5.5D-02, -1.9D-01, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.625794 10 C s 126 2.203009 5 F s 300 1.981408 11 F s 100 -1.516586 4 C pz 272 -1.287241 10 C px 285 -1.290146 10 C dxx 101 -1.220671 4 C s 301 -0.969558 11 F px 130 0.939018 5 F s 213 0.931006 8 F s Vector 443 Occ=0.000000D+00 E= 9.831546D+00 MO Center= 3.9D-01, -1.1D+00, -5.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.812611 8 F s 186 2.278401 7 C py 271 -2.220420 10 C s 39 -1.940167 2 C s 184 1.946790 7 C s 215 1.488094 8 F py 242 -1.466431 9 F s 201 -1.306898 7 C dyy 101 -1.163164 4 C s 97 1.120754 4 C s Vector 444 Occ=0.000000D+00 E= 9.848239D+00 MO Center= -4.8D-01, -3.4D-01, -6.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.992707 4 C s 155 2.301676 6 F s 387 1.472943 14 F s 116 -1.291910 4 C dzz 360 1.267564 13 C py 271 -1.259193 10 C s 68 1.219841 3 F s 99 1.093841 4 C py 158 1.063761 6 F pz 100 1.017609 4 C pz Vector 445 Occ=0.000000D+00 E= 9.854743D+00 MO Center= 7.6D-01, -3.4D-02, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.317048 7 C s 242 2.660551 9 F s 187 1.754236 7 C pz 416 -1.650754 15 F s 97 -1.592845 4 C s 359 1.570014 13 C px 358 -1.553673 13 C s 101 -1.387869 4 C s 43 1.358559 2 C s 445 1.326569 16 F s Vector 446 Occ=0.000000D+00 E= 9.869785D+00 MO Center= 5.2D-01, -2.7D-01, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.209962 7 C s 184 -1.713049 7 C s 242 -1.669589 9 F s 445 1.532543 16 F s 213 -1.505979 8 F s 271 1.278066 10 C s 329 -1.249530 12 F s 359 1.115803 13 C px 97 1.034767 4 C s 203 0.992833 7 C dzz Vector 447 Occ=0.000000D+00 E= 9.879969D+00 MO Center= 7.6D-01, -3.5D-01, 7.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.519872 10 C s 97 -2.105468 4 C s 275 -2.023348 10 C s 300 1.915014 11 F s 387 1.759252 14 F s 416 -1.527786 15 F s 358 -1.514072 13 C s 272 -1.357784 10 C px 285 -1.290654 10 C dxx 155 -1.267548 6 F s Vector 448 Occ=0.000000D+00 E= 2.299383D+01 MO Center= -9.4D-01, 1.3D+00, -7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.737974 3 F s 275 -5.312616 10 C s 6 -4.487989 1 F s 68 4.019891 3 F s 188 3.633840 7 C s 101 -3.454613 4 C s 10 -3.191165 1 F s 362 2.448209 13 C s 76 -2.297342 3 F dxx 79 -2.302160 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301047D+01 MO Center= 1.2D+00, 5.1D-02, 2.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.589922 15 F s 416 4.825803 15 F s 441 -3.648933 16 F s 275 -3.475739 10 C s 296 2.712394 11 F s 445 -2.712858 16 F s 424 -2.655468 15 F dxx 427 -2.642935 15 F dyy 429 -2.651366 15 F dzz 433 -2.235252 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306810D+01 MO Center= 3.1D-01, -6.6D-01, 1.7D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.961329 14 F s 101 -4.915211 4 C s 387 4.440869 14 F s 441 -3.757061 16 F s 412 -3.089873 15 F s 445 -2.738565 16 F s 395 -2.407685 14 F dxx 398 -2.413918 14 F dyy 400 -2.405306 14 F dzz 416 -2.326568 15 F s Vector 451 Occ=0.000000D+00 E= 2.316839D+01 MO Center= -1.8D-01, -2.1D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.296202 6 F s 296 4.217176 11 F s 155 4.090009 6 F s 300 3.270623 11 F s 64 -3.174206 3 F s 188 -2.932651 7 C s 68 -2.299561 3 F s 122 -2.301927 5 F s 101 2.229864 4 C s 163 -2.148225 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323657D+01 MO Center= -1.7D-01, 1.4D-01, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.908121 9 F s 242 4.364296 9 F s 6 4.062856 1 F s 209 -3.496603 8 F s 213 -3.102021 8 F s 10 3.016527 1 F s 43 2.524468 2 C s 64 2.294909 3 F s 151 2.126834 6 F s 250 -2.031584 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327708D+01 MO Center= 3.0D-01, 2.5D-01, -2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.276113 11 F s 300 3.755882 11 F s 64 3.170869 3 F s 325 -3.137763 12 F s 43 3.075813 2 C s 151 -2.794666 6 F s 329 -2.760801 12 F s 6 2.569716 1 F s 68 2.520211 3 F s 155 -2.458149 6 F s Vector 454 Occ=0.000000D+00 E= 2.332277D+01 MO Center= 2.9D-02, -3.2D-01, 5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 3.866885 14 F s 209 3.718667 8 F s 213 3.501239 8 F s 275 -3.504098 10 C s 6 3.303381 1 F s 387 3.260024 14 F s 188 3.156561 7 C s 441 3.092647 16 F s 10 2.867000 1 F s 362 2.743803 13 C s Vector 455 Occ=0.000000D+00 E= 2.336554D+01 MO Center= -5.1D-02, -7.9D-02, 7.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.004534 16 F s 445 4.142770 16 F s 101 -3.640062 4 C s 383 3.281415 14 F s 6 -2.963517 1 F s 238 2.710390 9 F s 387 2.688088 14 F s 242 2.446714 9 F s 362 2.453225 13 C s 10 -2.365784 1 F s Vector 456 Occ=0.000000D+00 E= 2.347953D+01 MO Center= 3.2D-01, -2.6D-01, -6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.558668 7 C s 275 -10.658858 10 C s 101 -8.835753 4 C s 325 -3.781428 12 F s 238 3.745333 9 F s 209 3.719919 8 F s 122 -3.568562 5 F s 329 -3.251482 12 F s 126 -3.073419 5 F s 242 3.055512 9 F s Vector 457 Occ=0.000000D+00 E= 2.351241D+01 MO Center= -3.9D-01, -1.9D-01, -1.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.798822 4 C s 275 -10.955528 10 C s 43 -6.135854 2 C s 362 5.533980 13 C s 122 5.311199 5 F s 126 4.985940 5 F s 325 -4.163586 12 F s 329 -3.871350 12 F s 151 3.161213 6 F s 97 -2.937542 4 C s Vector 458 Occ=0.000000D+00 E= 2.353544D+01 MO Center= 4.2D-01, -1.8D-01, -5.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.629260 7 C s 362 -5.286597 13 C s 238 4.171546 9 F s 184 -4.111649 7 C s 242 4.107402 9 F s 209 3.954387 8 F s 213 3.826688 8 F s 275 3.824537 10 C s 43 -3.782155 2 C s 325 3.713092 12 F s Vector 459 Occ=0.000000D+00 E= 3.556298D+01 MO Center= -8.3D-01, 3.1D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.584845 2 C s 97 6.917367 4 C s 184 6.257945 7 C s 35 3.338840 2 C s 271 3.076836 10 C s 31 -2.993166 2 C s 358 2.919080 13 C s 93 2.376173 4 C s 89 -2.291446 4 C s 56 -2.234411 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579476D+01 MO Center= 7.8D-02, 2.9D-01, 1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.052483 10 C s 39 -8.129288 2 C s 358 5.872004 13 C s 184 4.177311 7 C s 263 -2.900036 10 C s 267 2.725937 10 C s 290 -2.606842 10 C dzz 31 2.592408 2 C s 285 -2.474663 10 C dxx 53 2.381617 2 C dxx Vector 461 Occ=0.000000D+00 E= 3.599849D+01 MO Center= -2.0D-01, -9.9D-02, 4.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.906959 13 C s 97 -8.720172 4 C s 39 7.743205 2 C s 350 -3.234952 13 C s 184 -3.197525 7 C s 375 -3.033253 13 C dyy 377 -3.039536 13 C dzz 372 -3.006083 13 C dxx 89 2.465612 4 C s 354 2.468383 13 C s Vector 462 Occ=0.000000D+00 E= 3.635674D+01 MO Center= -2.2D-01, -9.3D-02, -5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.023570 4 C s 358 8.865570 13 C s 271 -7.517083 10 C s 39 -6.239418 2 C s 184 -4.257064 7 C s 89 -3.011978 4 C s 116 -2.864774 4 C dzz 111 -2.758493 4 C dxx 114 -2.763103 4 C dyy 93 2.353369 4 C s Vector 463 Occ=0.000000D+00 E= 3.638396D+01 MO Center= 4.9D-01, -2.4D-01, -4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.433195 7 C s 271 -10.627525 10 C s 97 -5.327490 4 C s 176 -3.573933 7 C s 201 -3.440748 7 C dyy 198 -3.406123 7 C dxx 203 -3.399124 7 C dzz 358 2.965758 13 C s 263 2.673322 10 C s 285 2.653859 10 C dxx Vector 464 Occ=0.000000D+00 E= 8.518139D+01 MO Center= -1.9D-01, 9.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.297414 10 C s 64 -2.951685 3 F s 68 -2.878786 3 F s 101 2.836414 4 C s 416 2.751507 15 F s 412 2.683307 15 F s 6 2.516585 1 F s 10 2.449697 1 F s 60 2.398914 3 F s 188 -2.388724 7 C s Vector 465 Occ=0.000000D+00 E= 8.524627D+01 MO Center= 4.4D-01, 5.2D-01, 1.0D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.137097 10 C s 416 -3.339273 15 F s 412 -3.238497 15 F s 188 -3.036553 7 C s 408 2.639471 15 F s 64 -2.444146 3 F s 68 -2.399013 3 F s 445 2.196722 16 F s 441 2.042826 16 F s 101 2.009375 4 C s Vector 466 Occ=0.000000D+00 E= 8.543951D+01 MO Center= 2.4D-01, -7.2D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.958591 4 C s 387 -3.893017 14 F s 383 -3.729438 14 F s 379 3.046897 14 F s 445 2.442841 16 F s 441 2.390579 16 F s 43 -2.237987 2 C s 188 -2.207549 7 C s 378 -1.991017 14 F s 416 1.942080 15 F s Vector 467 Occ=0.000000D+00 E= 8.579746D+01 MO Center= -2.8D-01, -2.1D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.661494 6 F s 151 3.346980 6 F s 147 -2.736767 6 F s 300 2.689466 11 F s 296 2.468825 11 F s 292 -2.020041 11 F s 68 -1.993606 3 F s 64 -1.960164 3 F s 188 -1.963046 7 C s 184 -1.898417 7 C s Vector 468 Occ=0.000000D+00 E= 8.608988D+01 MO Center= -4.2D-01, 4.6D-01, -9.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.486567 9 F s 43 3.049568 2 C s 10 3.016549 1 F s 6 2.831395 1 F s 238 2.729734 9 F s 2 -2.284259 1 F s 234 -2.290822 9 F s 68 2.221117 3 F s 213 -2.088668 8 F s 64 1.962868 3 F s Vector 469 Occ=0.000000D+00 E= 8.622552D+01 MO Center= 4.7D-01, 1.9D-02, -2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.162179 11 F s 43 2.818422 2 C s 296 2.539944 11 F s 329 -2.494879 12 F s 213 2.435023 8 F s 292 -2.111155 11 F s 101 -2.087906 4 C s 155 -2.060625 6 F s 325 -1.963302 12 F s 68 1.879798 3 F s Vector 470 Occ=0.000000D+00 E= 8.644373D+01 MO Center= 1.2D-01, -2.8D-01, -7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.641937 10 C s 213 3.564190 8 F s 10 2.845610 1 F s 209 2.690972 8 F s 188 2.576955 7 C s 6 2.348837 1 F s 205 -2.253452 8 F s 362 2.122579 13 C s 387 2.071106 14 F s 242 -2.001196 9 F s Vector 471 Occ=0.000000D+00 E= 8.651162D+01 MO Center= 5.0D-02, -2.6D-01, 1.3D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.559713 4 C s 445 -4.321967 16 F s 441 -3.702530 16 F s 437 3.016761 16 F s 188 -2.881178 7 C s 362 -2.760738 13 C s 387 -2.765396 14 F s 383 -2.421737 14 F s 379 1.963068 14 F s 155 1.942495 6 F s Vector 472 Occ=0.000000D+00 E= 8.690405D+01 MO Center= 5.9D-01, -1.1D-01, -5.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.995572 7 C s 275 -11.417915 10 C s 101 -6.986987 4 C s 329 -3.296991 12 F s 242 2.752271 9 F s 362 2.722993 13 C s 325 -2.689231 12 F s 213 2.570985 8 F s 238 2.426197 9 F s 209 2.323653 8 F s Vector 473 Occ=0.000000D+00 E= 8.704786D+01 MO Center= -3.5D-01, -1.6D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.755452 4 C s 275 -10.157310 10 C s 362 5.965958 13 C s 43 -5.267135 2 C s 126 4.340990 5 F s 329 -3.662777 12 F s 122 3.287534 5 F s 325 -2.777982 12 F s 118 -2.735017 5 F s 97 -2.474669 4 C s Vector 474 Occ=0.000000D+00 E= 8.716012D+01 MO Center= 2.0D-01, -3.6D-01, -6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.567778 7 C s 43 -4.243270 2 C s 362 -4.139427 13 C s 184 -3.954952 7 C s 242 3.894022 9 F s 213 3.502776 8 F s 126 3.333685 5 F s 329 2.847341 12 F s 238 2.734074 9 F s 101 2.545569 4 C s center of mass -------------- x = 0.03919086 y = 0.00133336 z = 0.03225252 moments of inertia (a.u.) ------------------ 3453.788631466955 320.896215161337 -774.544621761780 320.896215161337 3964.016826979195 225.095394845463 -774.544621761780 225.095394845463 2936.934529279987 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.683337 -1.263245 -1.263245 1.843154 1 0 1 0 0.105981 -0.620611 -0.620611 1.347203 1 0 0 1 -0.081753 -1.289155 -1.289155 2.496557 2 2 0 0 -60.193726 -449.400637 -449.400637 838.607549 2 1 1 0 -1.413353 79.317529 79.317529 -160.048411 2 1 0 1 1.971018 -188.415476 -188.415476 378.801970 2 0 2 0 -65.735984 -322.382488 -322.382488 579.028993 2 0 1 1 -0.559274 55.005264 55.005264 -110.569803 2 0 0 2 -65.245203 -568.435298 -568.435298 1071.625393 Line search: step= 1.00 grad=-1.4D-03 hess= 7.8D-04 energy= -1289.818912 mode=downhill new step= 0.88 predicted energy= -1289.818923 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.60058918 1.80933892 0.13222850 2 C 6.0000 -1.74805073 1.16919800 -1.04958718 3 F 9.0000 -1.12248233 1.87824172 -2.01449281 4 C 6.0000 -1.16413702 -0.25751927 -0.96539251 5 F 9.0000 -1.77896022 -0.89584970 0.05874986 6 F 9.0000 -1.51911715 -0.87135392 -2.12286431 7 C 6.0000 0.37523453 -0.48113426 -0.82901976 8 F 9.0000 0.56626925 -1.81874982 -0.84624328 9 F 9.0000 0.96768253 0.04377141 -1.92020350 10 C 6.0000 1.15257161 0.08785140 0.40427713 11 F 9.0000 2.42853402 -0.33020772 0.24216232 12 F 9.0000 1.13215623 1.43335572 0.34737446 13 C 6.0000 0.71628094 -0.34733411 1.84069954 14 F 9.0000 0.48299589 -1.65697356 1.89973376 15 F 9.0000 1.69375125 -0.05177034 2.69711901 16 F 9.0000 -0.38287040 0.30426542 2.21659119 17 H 1.0000 -2.80867830 1.08878382 -1.28801450 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1488.7392795648 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.8690273137 1.3450453682 2.5119100778 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 106.2 Time prior to 1st pass: 106.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8189024488 -2.78D+03 7.83D-05 1.30D-04 108.0 d= 0,ls=0.0,diis 2 -1289.8189221767 -1.97D-05 6.05D-06 3.73D-06 110.0 d= 0,ls=0.0,diis 3 -1289.8189220374 1.39D-07 3.24D-06 6.82D-06 111.9 Total DFT energy = -1289.818922037436 One electron energy = -4754.794589275516 Coulomb energy = 2118.905527197627 Exchange-Corr. energy = -142.669139524393 Nuclear repulsion energy = 1488.739279564846 Numeric. integr. density = 130.000023445381 Total iterative time = 5.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475949D+01 MO Center= 4.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466838 14 F s 387 0.027572 14 F s Vector 2 Occ=2.000000D+00 E=-2.475851D+01 MO Center= -3.8D-01, 3.0D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548732 16 F s 437 0.466807 16 F s 445 0.028094 16 F s Vector 3 Occ=2.000000D+00 E=-2.475759D+01 MO Center= 1.7D+00, -5.2D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466906 15 F s 416 0.025964 15 F s 275 -0.025737 10 C s Vector 4 Occ=2.000000D+00 E=-2.475721D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548755 12 F s 321 0.466700 12 F s 275 0.056482 10 C s 329 0.031640 12 F s 362 -0.028899 13 C s Vector 5 Occ=2.000000D+00 E=-2.475674D+01 MO Center= -1.8D+00, -9.0D-01, 5.9D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548758 5 F s 118 0.466694 5 F s 101 0.057853 4 C s 126 0.031726 5 F s 43 -0.028392 2 C s Vector 6 Occ=2.000000D+00 E=-2.475317D+01 MO Center= 2.4D+00, -3.3D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548719 11 F s 292 0.466762 11 F s 275 0.045709 10 C s 300 0.029615 11 F s Vector 7 Occ=2.000000D+00 E=-2.475311D+01 MO Center= 9.7D-01, 4.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548734 9 F s 234 0.466697 9 F s 188 0.052086 7 C s 242 0.031644 9 F s Vector 8 Occ=2.000000D+00 E=-2.475263D+01 MO Center= -1.5D+00, -8.7D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548737 6 F s 147 0.466786 6 F s 101 0.044684 4 C s 155 0.029487 6 F s Vector 9 Occ=2.000000D+00 E=-2.475226D+01 MO Center= 5.7D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548753 8 F s 205 0.466715 8 F s 188 0.053605 7 C s 213 0.031606 8 F s Vector 10 Occ=2.000000D+00 E=-2.474142D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548244 3 F s 60 0.466482 3 F s 68 0.026104 3 F s Vector 11 Occ=2.000000D+00 E=-2.474141D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548252 1 F s 2 0.466434 1 F s 10 0.026993 1 F s Vector 12 Occ=2.000000D+00 E=-1.047917D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565580 13 C s 350 0.453212 13 C s 358 0.100589 13 C s 377 -0.026166 13 C dzz 372 -0.025171 13 C dxx 375 -0.025262 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042397D+01 MO Center= 1.1D+00, 8.0D-02, 3.9D-01, r^2= 6.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.561280 10 C s 263 0.449669 10 C s 271 0.100387 10 C s 175 0.068801 7 C s 176 0.055214 7 C s 290 -0.027218 10 C dzz 285 -0.025906 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042324D+01 MO Center= 3.9D-01, -4.7D-01, -8.1D-01, r^2= 6.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.561250 7 C s 176 0.449594 7 C s 184 0.100654 7 C s 262 -0.068867 10 C s 263 -0.055069 10 C s 198 -0.026627 7 C dxx 203 -0.026088 7 C dzz 201 -0.025408 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041640D+01 MO Center= -1.2D+00, -2.6D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565425 4 C s 89 0.452986 4 C s 97 0.106278 4 C s 111 -0.027126 4 C dxx 114 -0.026864 4 C dyy 116 -0.026242 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039526D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565424 2 C s 31 0.453145 2 C s 39 0.091426 2 C s Vector 17 Occ=2.000000D+00 E=-1.369115D+00 MO Center= 6.9D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 0.279736 14 F s 412 0.278098 15 F s 441 0.278683 16 F s 387 0.215929 14 F s 445 0.215373 16 F s 354 0.210826 13 C s 416 0.206857 15 F s 379 -0.094347 14 F s 437 -0.094025 16 F s 325 0.093237 12 F s Vector 18 Occ=2.000000D+00 E=-1.341354D+00 MO Center= 1.4D-01, -4.8D-01, -7.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.246148 9 F s 209 0.239751 8 F s 242 0.203581 9 F s 213 0.198807 8 F s 151 0.194042 6 F s 122 0.188314 5 F s 155 0.160333 6 F s 126 0.155743 5 F s 180 0.151637 7 C s 296 0.148778 11 F s Vector 19 Occ=2.000000D+00 E=-1.326189D+00 MO Center= 4.4D-02, 1.3D-02, -2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263980 12 F s 122 0.251592 5 F s 296 -0.249273 11 F s 151 0.226437 6 F s 329 -0.205358 12 F s 126 0.199061 5 F s 300 -0.197214 11 F s 155 0.181969 6 F s 101 0.138812 4 C s 267 -0.127004 10 C s Vector 20 Occ=2.000000D+00 E=-1.312361D+00 MO Center= 1.5D-01, 2.5D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.255192 8 F s 238 0.236126 9 F s 325 -0.224364 12 F s 6 -0.207534 1 F s 64 -0.191426 3 F s 213 0.190039 8 F s 242 0.179937 9 F s 329 -0.164773 12 F s 10 -0.157677 1 F s 296 -0.152417 11 F s Vector 21 Occ=2.000000D+00 E=-1.304760D+00 MO Center= -1.1D+00, 8.3D-01, -9.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.304383 3 F s 6 0.293480 1 F s 68 0.224310 3 F s 10 0.217352 1 F s 122 -0.215869 5 F s 151 -0.172390 6 F s 126 -0.158176 5 F s 238 0.144761 9 F s 155 -0.122527 6 F s 35 0.121693 2 C s Vector 22 Occ=2.000000D+00 E=-1.278570D+00 MO Center= 3.9D-01, -2.8D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.408803 16 F s 383 -0.316326 14 F s 445 0.286236 16 F s 387 -0.214989 14 F s 296 -0.182532 11 F s 325 0.144056 12 F s 437 -0.135258 16 F s 300 -0.128482 11 F s 379 0.104360 14 F s 329 0.100481 12 F s Vector 23 Occ=2.000000D+00 E=-1.274834D+00 MO Center= 1.1D+00, -4.7D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.459763 15 F s 416 0.320264 15 F s 383 -0.318516 14 F s 387 -0.227759 14 F s 408 -0.151676 15 F s 441 -0.120167 16 F s 275 -0.110666 10 C s 379 0.105410 14 F s 407 -0.098586 15 F s 445 -0.085631 16 F s Vector 24 Occ=2.000000D+00 E=-1.268260D+00 MO Center= -3.5D-01, -6.0D-01, -8.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300524 6 F s 209 -0.254353 8 F s 122 -0.245622 5 F s 155 0.224216 6 F s 238 0.218400 9 F s 213 -0.188081 8 F s 126 -0.180894 5 F s 242 0.164299 9 F s 296 -0.138204 11 F s 325 0.123849 12 F s Vector 25 Occ=2.000000D+00 E=-1.264376D+00 MO Center= 3.3D-01, -6.9D-02, -4.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.298507 11 F s 325 -0.246006 12 F s 151 0.242126 6 F s 122 -0.223067 5 F s 300 0.214120 11 F s 441 0.181949 16 F s 329 -0.177169 12 F s 155 0.166947 6 F s 126 -0.159675 5 F s 238 -0.135884 9 F s Vector 26 Occ=2.000000D+00 E=-1.260641D+00 MO Center= 6.7D-01, -4.5D-01, -7.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.322517 8 F s 238 -0.305796 9 F s 213 0.236864 8 F s 242 -0.223859 9 F s 325 0.223030 12 F s 296 -0.216751 11 F s 329 0.165770 12 F s 300 -0.160416 11 F s 122 -0.158730 5 F s 151 0.133799 6 F s Vector 27 Occ=2.000000D+00 E=-1.249460D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.397781 3 F s 6 0.395691 1 F s 10 0.276274 1 F s 68 -0.274818 3 F s 151 0.135039 6 F s 2 -0.130507 1 F s 60 0.130992 3 F s 122 -0.128893 5 F s 155 0.099560 6 F s 126 -0.098068 5 F s Vector 28 Occ=2.000000D+00 E=-8.603072D-01 MO Center= 1.3D-01, -1.7D-01, -3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289759 7 C s 267 0.264183 10 C s 93 0.244858 4 C s 275 -0.172389 10 C s 101 -0.168276 4 C s 43 0.157575 2 C s 362 0.141083 13 C s 354 0.132767 13 C s 188 -0.125019 7 C s 35 0.121288 2 C s Vector 29 Occ=2.000000D+00 E=-8.211584D-01 MO Center= -3.0D-01, 1.3D-01, -9.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276753 4 C s 267 -0.255284 10 C s 35 0.241396 2 C s 354 -0.215020 13 C s 101 -0.190751 4 C s 275 0.158718 10 C s 151 -0.119674 6 F s 296 0.108412 11 F s 122 -0.104119 5 F s 155 -0.103103 6 F s Vector 30 Occ=2.000000D+00 E=-7.756966D-01 MO Center= -1.5D-01, 5.8D-02, -8.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.330972 7 C s 180 -0.291288 7 C s 35 0.253572 2 C s 354 0.251568 13 C s 362 -0.194600 13 C s 238 0.113778 9 F s 209 0.112442 8 F s 270 0.111588 10 C pz 43 -0.110457 2 C s 213 0.104881 8 F s Vector 31 Occ=2.000000D+00 E=-7.336428D-01 MO Center= 4.3D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.488450 10 C s 101 -0.342945 4 C s 362 -0.325101 13 C s 354 0.241983 13 C s 43 0.222401 2 C s 267 -0.201909 10 C s 35 -0.199032 2 C s 93 0.182783 4 C s 181 -0.123746 7 C px 412 -0.098913 15 F s Vector 32 Occ=2.000000D+00 E=-6.963598D-01 MO Center= 1.7D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.482722 7 C s 101 -0.430670 4 C s 275 -0.366948 10 C s 93 0.169782 4 C s 180 -0.169329 7 C s 362 0.170101 13 C s 43 0.144136 2 C s 354 -0.138410 13 C s 267 0.136105 10 C s 35 -0.125965 2 C s Vector 33 Occ=2.000000D+00 E=-6.637359D-01 MO Center= -4.5D-03, -9.8D-02, 3.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.251848 4 C s 188 -0.234960 7 C s 275 0.183298 10 C s 43 -0.170943 2 C s 270 0.130778 10 C pz 357 -0.116664 13 C pz 94 0.112687 4 C px 35 0.111563 2 C s 125 0.109606 5 F pz 93 -0.107717 4 C s Vector 34 Occ=2.000000D+00 E=-6.539373D-01 MO Center= 8.8D-01, -1.9D-01, 8.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.205647 13 C s 275 0.195943 10 C s 413 0.145580 15 F px 357 -0.112590 13 C pz 327 0.111965 12 F py 385 0.111486 14 F py 415 0.110149 15 F pz 268 -0.109360 10 C px 417 0.109559 15 F px 412 0.108923 15 F s Vector 35 Occ=2.000000D+00 E=-6.515946D-01 MO Center= 4.4D-01, -1.3D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.379754 7 C s 275 -0.321616 10 C s 442 0.178373 16 F px 327 -0.139078 12 F py 446 0.132828 16 F px 355 -0.129560 13 C px 445 -0.129810 16 F s 356 0.126354 13 C py 438 0.123985 16 F px 441 -0.119445 16 F s Vector 36 Occ=2.000000D+00 E=-6.398929D-01 MO Center= -3.3D-01, -3.6D-01, 1.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.385308 4 C s 43 -0.270586 2 C s 211 -0.158178 8 F py 125 0.134502 5 F pz 97 0.124810 4 C s 215 -0.125243 8 F py 442 -0.121861 16 F px 182 0.112898 7 C py 207 -0.109893 8 F py 129 0.109058 5 F pz Vector 37 Occ=2.000000D+00 E=-6.335485D-01 MO Center= -2.8D-01, 1.9D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.299314 10 C s 188 0.297179 7 C s 9 -0.139050 1 F pz 37 0.134242 2 C py 39 -0.124265 2 C s 95 -0.115847 4 C py 385 0.113125 14 F py 13 -0.112252 1 F pz 101 -0.108100 4 C s 184 0.100974 7 C s Vector 38 Occ=2.000000D+00 E=-6.314054D-01 MO Center= -2.1D-01, -2.7D-01, 2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.222086 4 C s 188 -0.163297 7 C s 96 -0.145901 4 C pz 413 0.132296 15 F px 154 0.122297 6 F pz 355 -0.112656 13 C px 385 0.111509 14 F py 415 0.111401 15 F pz 153 0.105901 6 F py 416 0.105779 15 F s Vector 39 Occ=2.000000D+00 E=-6.137137D-01 MO Center= -3.1D-01, 3.1D-01, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.174252 10 C s 67 0.122068 3 F pz 124 -0.112086 5 F py 183 0.111463 7 C pz 38 -0.109065 2 C pz 154 0.107179 6 F pz 327 0.107508 12 F py 43 -0.100705 2 C s 66 -0.100086 3 F py 96 -0.100368 4 C pz Vector 40 Occ=2.000000D+00 E=-6.089271D-01 MO Center= 6.9D-01, 2.5D-01, 8.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.223950 11 F px 301 0.165390 11 F px 101 -0.163378 4 C s 268 -0.154092 10 C px 293 0.154457 11 F px 275 0.148664 10 C s 327 -0.130116 12 F py 300 0.125032 11 F s 43 0.118762 2 C s 264 -0.101960 10 C px Vector 41 Occ=2.000000D+00 E=-6.007566D-01 MO Center= -6.1D-02, -6.5D-02, -8.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.210649 4 C s 241 -0.180932 9 F pz 211 0.177499 8 F py 188 -0.172282 7 C s 9 0.136506 1 F pz 245 -0.132180 9 F pz 182 -0.129494 7 C py 215 0.126587 8 F py 237 -0.124863 9 F pz 207 0.122166 8 F py Vector 42 Occ=2.000000D+00 E=-5.897672D-01 MO Center= -8.4D-01, 7.0D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.191085 2 C px 67 0.170656 3 F pz 43 -0.154571 2 C s 7 0.151748 1 F px 188 -0.149010 7 C s 39 -0.137449 2 C s 71 0.135682 3 F pz 211 0.129491 8 F py 11 0.128520 1 F px 32 0.129153 2 C px Vector 43 Occ=2.000000D+00 E=-5.874146D-01 MO Center= -1.2D+00, 6.1D-01, -8.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.200914 7 C s 9 -0.175456 1 F pz 38 0.162854 2 C pz 275 -0.151216 10 C s 154 0.141579 6 F pz 65 0.137440 3 F px 8 -0.131684 1 F py 13 -0.131442 1 F pz 96 -0.127121 4 C pz 5 -0.120674 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288991D-01 MO Center= 1.2D+00, -1.4D-01, 4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343327 10 C s 188 -0.301943 7 C s 326 0.192295 12 F px 101 0.179807 4 C s 330 0.168944 12 F px 362 -0.162494 13 C s 298 0.157280 11 F py 415 -0.150741 15 F pz 386 -0.140031 14 F pz 302 0.136187 11 F py Vector 45 Occ=2.000000D+00 E=-5.211872D-01 MO Center= 1.7D-03, -4.6D-01, -4.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.262417 4 C s 43 -0.175727 2 C s 152 -0.162999 6 F px 299 0.160411 11 F pz 123 -0.149891 5 F px 239 -0.149648 9 F px 303 0.139644 11 F pz 127 -0.137987 5 F px 156 -0.137108 6 F px 243 -0.130740 9 F px Vector 46 Occ=2.000000D+00 E=-5.154755D-01 MO Center= 6.1D-01, -4.1D-01, 2.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.198717 14 F pz 443 -0.198357 16 F py 188 0.192249 7 C s 275 -0.178704 10 C s 447 -0.166163 16 F py 390 0.164396 14 F pz 414 -0.153799 15 F py 415 -0.147824 15 F pz 382 0.138286 14 F pz 439 -0.138209 16 F py Vector 47 Occ=2.000000D+00 E=-5.144540D-01 MO Center= 1.9D-01, -2.9D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.493680 7 C s 101 -0.370344 4 C s 275 -0.235311 10 C s 444 0.210142 16 F pz 384 -0.178702 14 F px 448 0.177172 16 F pz 388 -0.151375 14 F px 440 0.146076 16 F pz 328 0.138711 12 F pz 380 -0.124589 14 F px Vector 48 Occ=2.000000D+00 E=-5.071700D-01 MO Center= -7.6D-02, -2.5D-01, 2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.180533 14 F px 153 0.164661 6 F py 388 0.155154 14 F px 157 0.141586 6 F py 212 0.125673 8 F pz 380 0.126191 14 F px 8 0.124628 1 F py 414 -0.117600 15 F py 326 0.116062 12 F px 149 0.114521 6 F py Vector 49 Occ=2.000000D+00 E=-5.018945D-01 MO Center= -2.0D-01, 3.8D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412834 4 C s 188 -0.413848 7 C s 328 0.233837 12 F pz 189 0.216723 7 C px 332 0.206880 12 F pz 102 0.186311 4 C px 124 -0.169181 5 F py 324 0.163555 12 F pz 8 -0.147388 1 F py 128 -0.143082 5 F py Vector 50 Occ=2.000000D+00 E=-4.922274D-01 MO Center= 1.0D-01, 9.7D-02, 9.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.303342 7 C s 101 -0.190487 4 C s 66 -0.156641 3 F py 275 -0.157218 10 C s 210 0.148133 8 F px 328 -0.146997 12 F pz 70 -0.138646 3 F py 332 -0.129948 12 F pz 214 0.124254 8 F px 443 -0.113267 16 F py Vector 51 Occ=2.000000D+00 E=-4.875208D-01 MO Center= -9.2D-01, -3.9D-01, -8.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.493756 10 C s 188 -0.356252 7 C s 101 0.265494 4 C s 362 -0.250126 13 C s 152 0.211759 6 F px 123 -0.193437 5 F px 156 0.179035 6 F px 153 -0.176741 6 F py 127 -0.170518 5 F px 157 -0.154173 6 F py Vector 52 Occ=2.000000D+00 E=-4.853854D-01 MO Center= 7.6D-01, -1.1D-01, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.560001 4 C s 43 -0.300010 2 C s 299 -0.227003 11 F pz 239 -0.217965 9 F px 303 -0.198387 11 F pz 243 -0.189738 9 F px 295 -0.158635 11 F pz 235 -0.152404 9 F px 444 -0.149871 16 F pz 275 -0.141774 10 C s Vector 53 Occ=2.000000D+00 E=-4.799258D-01 MO Center= 8.0D-02, -1.2D-01, 5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.344903 10 C s 188 -0.237219 7 C s 386 -0.187563 14 F pz 390 -0.172299 14 F pz 413 -0.141082 15 F px 414 -0.134765 15 F py 65 -0.132204 3 F px 382 -0.131797 14 F pz 212 0.126644 8 F pz 216 0.118678 8 F pz Vector 54 Occ=2.000000D+00 E=-4.734584D-01 MO Center= 1.3D-01, 1.9D-02, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.395236 10 C s 188 -0.291068 7 C s 210 0.198156 8 F px 362 -0.195787 13 C s 214 0.169959 8 F px 65 -0.152754 3 F px 239 -0.139560 9 F px 206 0.138358 8 F px 69 -0.131763 3 F px 7 0.129153 1 F px Vector 55 Occ=2.000000D+00 E=-4.703558D-01 MO Center= 6.0D-02, 3.1D-01, 4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.162393 1 F px 413 0.159943 15 F px 299 -0.143299 11 F pz 11 0.139715 1 F px 417 0.133659 15 F px 444 0.126890 16 F pz 415 -0.122331 15 F pz 65 -0.119753 3 F px 303 -0.119274 11 F pz 443 -0.116799 16 F py Vector 56 Occ=2.000000D+00 E=-4.657471D-01 MO Center= -1.5D-01, -3.6D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.359110 7 C s 152 -0.169131 6 F px 210 0.155709 8 F px 156 -0.149790 6 F px 153 -0.141317 6 F py 214 0.134581 8 F px 101 -0.133809 4 C s 241 -0.134315 9 F pz 326 0.133106 12 F px 157 -0.127825 6 F py Vector 57 Occ=2.000000D+00 E=-4.631538D-01 MO Center= 5.9D-01, -3.0D-01, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.235491 11 F py 302 0.209155 11 F py 294 0.164356 11 F py 414 -0.142018 15 F py 152 0.139900 6 F px 125 -0.139016 5 F pz 156 0.127080 6 F px 188 0.127275 7 C s 418 -0.125393 15 F py 129 -0.122165 5 F pz Vector 58 Occ=2.000000D+00 E=-4.576488D-01 MO Center= 5.0D-01, 2.4D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.416481 10 C s 326 0.246240 12 F px 101 0.225508 4 C s 330 0.220709 12 F px 43 -0.183240 2 C s 298 -0.180716 11 F py 188 -0.171787 7 C s 322 0.172311 12 F px 362 -0.165071 13 C s 302 -0.160599 11 F py Vector 59 Occ=2.000000D+00 E=-4.567003D-01 MO Center= 4.2D-01, -3.7D-01, -5.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.261155 9 F py 244 0.231180 9 F py 236 0.182021 9 F py 212 -0.180205 8 F pz 216 -0.160263 8 F pz 275 0.156094 10 C s 210 0.141458 8 F px 214 0.129148 8 F px 443 -0.129131 16 F py 101 -0.128021 4 C s Vector 60 Occ=2.000000D+00 E=-4.535180D-01 MO Center= 2.0D-01, -3.0D-02, 8.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.190796 14 F px 414 0.181241 15 F py 388 0.171193 14 F px 418 0.161398 15 F py 443 -0.154399 16 F py 447 -0.141071 16 F py 101 0.132939 4 C s 380 0.132985 14 F px 66 -0.132270 3 F py 410 0.126122 15 F py Vector 61 Occ=2.000000D+00 E=-4.507435D-01 MO Center= -4.0D-01, 1.9D-01, 1.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.200056 4 C s 414 0.159718 15 F py 418 0.143037 15 F py 384 0.140632 14 F px 362 -0.131745 13 C s 66 0.130491 3 F py 388 0.128559 14 F px 65 0.124551 3 F px 124 -0.123895 5 F py 444 -0.123190 16 F pz Vector 62 Occ=2.000000D+00 E=-4.471405D-01 MO Center= -1.2D+00, 1.1D+00, -7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.215064 1 F py 67 -0.214945 3 F pz 12 0.192037 1 F py 71 -0.188316 3 F pz 9 -0.184903 1 F pz 13 -0.160717 1 F pz 4 0.150676 1 F py 63 -0.148744 3 F pz 153 -0.138797 6 F py 66 -0.134374 3 F py Vector 63 Occ=2.000000D+00 E=-4.303300D-01 MO Center= -2.2D-01, 1.5D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.182247 10 C s 7 0.157474 1 F px 239 -0.144410 9 F px 11 0.137826 1 F px 101 -0.137048 4 C s 123 0.135750 5 F px 243 -0.135333 9 F px 444 0.123723 16 F pz 127 0.119096 5 F px 65 0.117481 3 F px Vector 64 Occ=2.000000D+00 E=-3.983982D-01 MO Center= 2.8D-01, 2.3D-01, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172182 10 C pz 328 -0.160059 12 F pz 299 -0.153832 11 F pz 332 -0.152079 12 F pz 303 -0.150409 11 F pz 362 0.143487 13 C s 275 -0.137673 10 C s 357 -0.118609 13 C pz 266 0.117257 10 C pz 65 -0.115459 3 F px Vector 65 Occ=2.000000D+00 E=-3.771840D-01 MO Center= -7.2D-01, 2.1D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.201525 4 C s 43 -0.171278 2 C s 181 -0.150862 7 C px 94 0.146403 4 C px 95 -0.136304 4 C py 275 -0.126398 10 C s 65 0.123107 3 F px 7 0.119567 1 F px 99 -0.119206 4 C py 239 0.116417 9 F px Vector 66 Occ=0.000000D+00 E=-1.617896D-02 MO Center= -1.3D+00, 8.9D-01, -9.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.573724 4 C s 43 -2.746718 2 C s 468 1.903846 17 H s 188 -1.772696 7 C s 275 -1.080028 10 C s 102 0.748931 4 C px 189 0.726290 7 C px 45 0.637280 2 C py 362 0.621213 13 C s 467 0.535276 17 H s Vector 67 Occ=0.000000D+00 E=-1.298785D-02 MO Center= -1.9D-02, -2.1D-01, -6.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.890121 2 C s 362 1.882407 13 C s 188 -1.626375 7 C s 101 -1.075549 4 C s 275 -1.064557 10 C s 103 -0.660175 4 C py 278 -0.587670 10 C pz 184 0.514692 7 C s 191 -0.467454 7 C pz 45 -0.464808 2 C py Vector 68 Occ=0.000000D+00 E=-4.421104D-03 MO Center= -2.6D+00, 6.4D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.953816 17 H s 43 -2.636881 2 C s 188 -1.483048 7 C s 101 1.347060 4 C s 44 1.139176 2 C px 362 0.649623 13 C s 39 -0.580033 2 C s 467 0.532264 17 H s 190 -0.518827 7 C py 275 -0.434596 10 C s Vector 69 Occ=0.000000D+00 E= 1.162165D-02 MO Center= 4.3D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.853625 10 C s 362 -2.810586 13 C s 43 -2.369977 2 C s 358 -1.496729 13 C s 188 -1.331381 7 C s 276 -1.297019 10 C px 277 -0.783335 10 C py 420 0.781291 15 F s 189 -0.671525 7 C px 468 0.583916 17 H s Vector 70 Occ=0.000000D+00 E= 3.025290D-02 MO Center= -4.9D-01, -3.6D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.532624 4 C s 43 -4.438703 2 C s 103 1.804404 4 C py 362 -1.501762 13 C s 44 -1.304432 2 C px 102 1.254279 4 C px 45 1.227560 2 C py 191 1.161574 7 C pz 184 -0.725519 7 C s 275 -0.687805 10 C s Vector 71 Occ=0.000000D+00 E= 3.657167D-02 MO Center= -1.0D+00, 7.7D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.955838 4 C s 188 -4.750174 7 C s 43 -2.249618 2 C s 362 2.091308 13 C s 45 1.611827 2 C py 103 1.331804 4 C py 190 -1.259127 7 C py 39 1.196338 2 C s 358 1.017880 13 C s 72 -0.971523 3 F s Vector 72 Occ=0.000000D+00 E= 4.084783D-02 MO Center= 6.4D-01, -1.0D-01, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.168975 13 C s 275 6.785053 10 C s 188 4.421664 7 C s 101 -3.202301 4 C s 365 3.101015 13 C pz 278 2.583421 10 C pz 358 1.603198 13 C s 190 1.449827 7 C py 276 -1.292288 10 C px 277 -1.255875 10 C py Vector 73 Occ=0.000000D+00 E= 5.048889D-02 MO Center= 2.7D-01, -1.9D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.583110 10 C s 43 9.556255 2 C s 188 -8.581585 7 C s 101 -5.915432 4 C s 362 -4.085371 13 C s 103 -3.755759 4 C py 191 -3.079826 7 C pz 276 -2.442942 10 C px 45 -2.080995 2 C py 468 -1.742407 17 H s Vector 74 Occ=0.000000D+00 E= 5.212532D-02 MO Center= -7.2D-02, 5.0D-01, 6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.779807 4 C s 275 -4.692953 10 C s 43 -3.818075 2 C s 362 2.812914 13 C s 188 -2.278017 7 C s 363 1.461438 13 C px 277 1.403849 10 C py 103 1.362405 4 C py 190 -1.201596 7 C py 276 1.204452 10 C px Vector 75 Occ=0.000000D+00 E= 6.547261D-02 MO Center= 2.3D-01, 3.4D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.623782 10 C s 362 -4.570765 13 C s 276 -2.574715 10 C px 188 -2.052439 7 C s 189 -1.402184 7 C px 365 1.270013 13 C pz 43 -1.256435 2 C s 45 1.239088 2 C py 102 -1.119376 4 C px 271 -1.074457 10 C s Vector 76 Occ=0.000000D+00 E= 6.833364D-02 MO Center= 1.2D-02, -6.1D-01, -5.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.332035 7 C s 101 -18.329115 4 C s 275 -14.633969 10 C s 43 7.029395 2 C s 102 -4.456295 4 C px 362 4.307832 13 C s 276 3.560120 10 C px 190 3.256784 7 C py 191 3.189332 7 C pz 103 -3.009563 4 C py Vector 77 Occ=0.000000D+00 E= 7.229151D-02 MO Center= -3.9D-01, -5.1D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.311949 4 C s 188 -7.499481 7 C s 275 6.381742 10 C s 362 -4.232994 13 C s 43 -3.630223 2 C s 104 2.931122 4 C pz 191 -2.632484 7 C pz 103 1.740120 4 C py 102 1.587589 4 C px 365 1.474907 13 C pz Vector 78 Occ=0.000000D+00 E= 7.600242D-02 MO Center= -3.3D-01, 2.9D-01, 3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.051247 4 C s 43 -14.060277 2 C s 188 -6.611835 7 C s 103 4.095889 4 C py 45 3.192504 2 C py 468 2.905359 17 H s 190 -1.780965 7 C py 364 -1.746593 13 C py 97 -1.604137 4 C s 275 1.543258 10 C s Vector 79 Occ=0.000000D+00 E= 9.013336D-02 MO Center= 1.6D-01, -5.3D-01, 3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.906580 2 C s 363 -1.653461 13 C px 104 1.636507 4 C pz 101 -1.604067 4 C s 276 1.555642 10 C px 190 -1.294353 7 C py 102 1.274870 4 C px 46 -1.247380 2 C pz 275 -1.233347 10 C s 364 1.233946 13 C py Vector 80 Occ=0.000000D+00 E= 9.653113D-02 MO Center= -2.6D-01, -1.1D-01, -1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.715353 2 C s 362 4.260149 13 C s 101 -3.255993 4 C s 468 -2.972617 17 H s 188 -2.263055 7 C s 365 -2.267484 13 C pz 45 -2.104861 2 C py 277 -2.041273 10 C py 184 -1.734684 7 C s 39 1.715568 2 C s Vector 81 Occ=0.000000D+00 E= 9.924914D-02 MO Center= -7.6D-02, 1.3D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.591755 10 C s 277 -3.784061 10 C py 43 -3.234895 2 C s 362 -3.161113 13 C s 191 -2.641711 7 C pz 102 -2.623888 4 C px 45 2.160074 2 C py 101 2.074314 4 C s 189 -2.028519 7 C px 104 1.769747 4 C pz Vector 82 Occ=0.000000D+00 E= 1.037085D-01 MO Center= -4.9D-01, 4.4D-01, -5.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.033496 4 C s 275 -9.738081 10 C s 102 5.234604 4 C px 44 -4.598228 2 C px 276 3.319557 10 C px 468 -3.265463 17 H s 278 2.637160 10 C pz 277 2.282368 10 C py 43 -2.055976 2 C s 159 -1.484879 6 F s Vector 83 Occ=0.000000D+00 E= 1.061233D-01 MO Center= -1.4D+00, 1.6D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.625000 4 C s 188 -12.513239 7 C s 43 -10.650267 2 C s 468 5.423259 17 H s 189 3.785581 7 C px 102 3.718527 4 C px 275 -2.730842 10 C s 362 2.179425 13 C s 104 -1.921513 4 C pz 44 1.868098 2 C px Vector 84 Occ=0.000000D+00 E= 1.101423D-01 MO Center= -4.0D-01, 3.6D-02, 2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.648796 10 C s 362 -12.303174 13 C s 188 -7.211754 7 C s 365 3.973397 13 C pz 468 -3.959217 17 H s 104 -3.217720 4 C pz 101 2.723895 4 C s 271 2.085713 10 C s 358 -1.959435 13 C s 44 -1.911830 2 C px Vector 85 Occ=0.000000D+00 E= 1.161638D-01 MO Center= -6.7D-01, 3.5D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.500451 10 C s 43 4.443850 2 C s 278 2.278898 10 C pz 101 -1.939444 4 C s 277 1.837820 10 C py 46 1.611403 2 C pz 45 -1.536851 2 C py 276 1.511800 10 C px 364 -1.332805 13 C py 190 -1.203519 7 C py Vector 86 Occ=0.000000D+00 E= 1.172429D-01 MO Center= -1.1D+00, 4.8D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.010519 4 C s 43 -9.827057 2 C s 103 4.551360 4 C py 468 -4.540895 17 H s 45 4.345473 2 C py 102 -3.970139 4 C px 44 -3.252623 2 C px 362 2.390525 13 C s 46 -1.745490 2 C pz 191 -1.447676 7 C pz Vector 87 Occ=0.000000D+00 E= 1.296802D-01 MO Center= 2.0D-01, 1.0D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.792828 10 C s 188 -22.509810 7 C s 362 -22.084943 13 C s 101 19.215207 4 C s 43 -12.423905 2 C s 191 -7.163982 7 C pz 278 6.439903 10 C pz 365 5.065438 13 C pz 276 -4.910941 10 C px 190 -4.474865 7 C py Vector 88 Occ=0.000000D+00 E= 1.408769D-01 MO Center= 4.7D-01, -1.2D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.694714 4 C s 188 -17.499252 7 C s 189 13.730130 7 C px 275 -7.804093 10 C s 102 6.341924 4 C px 43 -4.776631 2 C s 276 -3.848783 10 C px 278 3.542673 10 C pz 362 3.271219 13 C s 44 -3.140817 2 C px Vector 89 Occ=0.000000D+00 E= 1.501658D-01 MO Center= -1.2D-01, -7.9D-02, -5.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 65.199696 7 C s 275 -39.190060 10 C s 101 -18.706258 4 C s 102 -11.337537 4 C px 278 10.527983 10 C pz 43 -9.518122 2 C s 191 9.129773 7 C pz 276 8.380177 10 C px 190 6.070182 7 C py 104 -5.181306 4 C pz Vector 90 Occ=0.000000D+00 E= 1.563076D-01 MO Center= 4.3D-01, -2.3D-02, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.316614 13 C s 43 -15.891641 2 C s 278 -13.687259 10 C pz 189 -9.854959 7 C px 103 7.946728 4 C py 102 -6.989802 4 C px 188 -6.894624 7 C s 190 -6.343820 7 C py 365 -5.184126 13 C pz 191 -4.912723 7 C pz Vector 91 Occ=0.000000D+00 E= 1.593533D-01 MO Center= 6.4D-01, -2.3D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -39.911502 10 C s 101 38.024549 4 C s 362 13.531236 13 C s 189 13.218687 7 C px 188 -9.496878 7 C s 191 8.391879 7 C pz 277 7.865910 10 C py 102 7.450195 4 C px 276 4.840405 10 C px 43 -4.379995 2 C s Vector 92 Occ=0.000000D+00 E= 1.665393D-01 MO Center= 2.5D-01, 9.3D-02, 7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.554680 2 C s 362 -18.237677 13 C s 188 14.915419 7 C s 278 13.402239 10 C pz 101 -9.057356 4 C s 103 -8.819760 4 C py 189 8.405908 7 C px 275 -7.504198 10 C s 102 6.675421 4 C px 191 6.179003 7 C pz Vector 93 Occ=0.000000D+00 E= 1.705003D-01 MO Center= -5.5D-01, -2.7D-01, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.122878 2 C s 188 -31.772938 7 C s 101 -18.883077 4 C s 103 -12.574888 4 C py 362 9.997270 13 C s 45 -6.904255 2 C py 191 -6.647523 7 C pz 102 5.809483 4 C px 189 5.427866 7 C px 44 3.740035 2 C px Vector 94 Occ=0.000000D+00 E= 1.821708D-01 MO Center= 2.9D-01, -2.3D-01, 6.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.506616 7 C s 101 18.002291 4 C s 362 7.273326 13 C s 43 -5.977820 2 C s 275 5.139726 10 C s 278 -4.304376 10 C pz 103 2.745934 4 C py 102 2.595242 4 C px 190 -2.360053 7 C py 276 -2.229848 10 C px Vector 95 Occ=0.000000D+00 E= 1.865304D-01 MO Center= -5.7D-01, 7.2D-01, -5.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.662335 10 C s 43 -13.170436 2 C s 189 -7.760529 7 C px 102 -6.638343 4 C px 278 -4.901453 10 C pz 103 4.512299 4 C py 191 -4.265398 7 C pz 44 -3.883691 2 C px 45 3.665770 2 C py 362 3.419850 13 C s Vector 96 Occ=0.000000D+00 E= 1.899875D-01 MO Center= 5.8D-02, -2.0D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.289813 10 C s 362 -32.759634 13 C s 188 -28.421900 7 C s 101 27.742149 4 C s 365 8.249940 13 C pz 276 -7.408313 10 C px 102 6.639436 4 C px 278 5.918932 10 C pz 43 -5.676330 2 C s 189 4.478586 7 C px Vector 97 Occ=0.000000D+00 E= 1.995816D-01 MO Center= -1.5D+00, 4.3D-01, -1.1D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 48.591369 4 C s 43 -28.970064 2 C s 188 -21.598824 7 C s 362 11.394851 13 C s 275 -9.230920 10 C s 103 8.820365 4 C py 45 6.343578 2 C py 278 -5.209376 10 C pz 102 4.857131 4 C px 97 -3.484526 4 C s Vector 98 Occ=0.000000D+00 E= 2.092995D-01 MO Center= -3.6D-01, 1.3D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.429417 4 C s 188 -18.789814 7 C s 43 -11.144074 2 C s 362 -8.569265 13 C s 275 7.092305 10 C s 102 6.558518 4 C px 189 6.487684 7 C px 468 4.378574 17 H s 39 -4.083459 2 C s 467 3.145727 17 H s Vector 99 Occ=0.000000D+00 E= 2.154478D-01 MO Center= -1.5D-02, -7.9D-02, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.943395 10 C s 101 -20.390657 4 C s 43 19.911585 2 C s 362 -17.470631 13 C s 103 -6.660475 4 C py 188 -5.614503 7 C s 278 4.714661 10 C pz 276 -4.112272 10 C px 45 -3.956906 2 C py 365 3.833483 13 C pz Vector 100 Occ=0.000000D+00 E= 2.212340D-01 MO Center= -4.3D-01, 6.0D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.248201 2 C s 101 3.595884 4 C s 362 -3.351155 13 C s 189 3.086214 7 C px 271 -2.972772 10 C s 102 2.421197 4 C px 188 -2.124740 7 C s 278 2.119894 10 C pz 103 -1.904518 4 C py 190 1.761693 7 C py Vector 101 Occ=0.000000D+00 E= 2.316037D-01 MO Center= 4.9D-01, -1.7D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.073442 7 C s 275 -27.628487 10 C s 101 -13.284099 4 C s 191 6.611679 7 C pz 43 4.406883 2 C s 278 4.340067 10 C pz 362 4.103093 13 C s 277 3.834101 10 C py 271 -2.896948 10 C s 276 2.909061 10 C px Vector 102 Occ=0.000000D+00 E= 2.358521D-01 MO Center= -3.9D-01, 4.2D-02, 8.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.168101 4 C s 275 16.797203 10 C s 43 -15.000144 2 C s 188 -14.991047 7 C s 362 -8.965798 13 C s 39 3.658958 2 C s 45 3.505437 2 C py 103 3.515860 4 C py 97 -3.423566 4 C s 365 2.633951 13 C pz Vector 103 Occ=0.000000D+00 E= 2.389311D-01 MO Center= -2.2D-01, 1.1D-02, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.959321 7 C s 101 -21.572292 4 C s 362 -9.083139 13 C s 189 -7.659553 7 C px 275 7.337792 10 C s 102 -6.106449 4 C px 97 -4.649488 4 C s 39 2.831660 2 C s 365 2.519168 13 C pz 190 2.441846 7 C py Vector 104 Occ=0.000000D+00 E= 2.458575D-01 MO Center= 4.3D-01, 3.3D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.582068 4 C s 43 -9.842313 2 C s 358 8.302599 13 C s 362 -6.754585 13 C s 188 5.090467 7 C s 278 4.507254 10 C pz 189 3.571372 7 C px 191 3.150652 7 C pz 449 -3.128607 16 F s 420 -2.618952 15 F s Vector 105 Occ=0.000000D+00 E= 2.491484D-01 MO Center= -3.3D-01, 1.9D-01, -9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.404057 4 C s 275 -22.453958 10 C s 43 -11.252211 2 C s 362 5.996560 13 C s 189 5.455749 7 C px 358 -4.716847 13 C s 97 -4.361031 4 C s 191 4.298529 7 C pz 277 4.256829 10 C py 103 3.701411 4 C py Vector 106 Occ=0.000000D+00 E= 2.537555D-01 MO Center= 4.8D-02, -1.0D-01, 2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.562501 10 C s 188 -5.177044 7 C s 43 4.887257 2 C s 101 -2.803962 4 C s 276 -2.230775 10 C px 362 -2.193788 13 C s 97 2.179649 4 C s 130 -1.893486 5 F s 104 -1.759940 4 C pz 358 -1.629786 13 C s Vector 107 Occ=0.000000D+00 E= 2.654272D-01 MO Center= 1.1D-01, -3.7D-01, -8.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.404112 4 C s 188 -13.374953 7 C s 43 -8.371341 2 C s 358 6.665243 13 C s 184 -4.807865 7 C s 102 3.085121 4 C px 189 2.869693 7 C px 246 2.462840 9 F s 97 -2.297442 4 C s 275 2.226802 10 C s Vector 108 Occ=0.000000D+00 E= 2.702422D-01 MO Center= 5.3D-01, -4.4D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.819948 4 C s 188 -19.265575 7 C s 275 18.466806 10 C s 43 -15.071243 2 C s 362 -10.411639 13 C s 184 6.819639 7 C s 103 3.488009 4 C py 276 -3.459757 10 C px 102 3.376263 4 C px 45 3.329712 2 C py Vector 109 Occ=0.000000D+00 E= 2.740335D-01 MO Center= 6.0D-01, 6.7D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.830492 10 C s 188 -13.279063 7 C s 362 -6.865307 13 C s 271 -6.475709 10 C s 101 5.748236 4 C s 39 3.520463 2 C s 276 -3.500339 10 C px 43 -3.176244 2 C s 97 2.803163 4 C s 304 2.473247 11 F s Vector 110 Occ=0.000000D+00 E= 2.804887D-01 MO Center= -1.7D-02, -5.6D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 29.856143 10 C s 362 -16.583686 13 C s 101 -15.839244 4 C s 189 -5.158290 7 C px 365 4.940049 13 C pz 43 4.789380 2 C s 191 -4.435304 7 C pz 358 3.964130 13 C s 276 -3.885524 10 C px 277 -3.777838 10 C py Vector 111 Occ=0.000000D+00 E= 2.909384D-01 MO Center= -4.1D-02, 3.5D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.495037 4 C s 188 -23.708182 7 C s 275 -12.736321 10 C s 189 9.107606 7 C px 39 -8.602965 2 C s 102 7.245541 4 C px 271 -5.148278 10 C s 468 5.118574 17 H s 44 4.419978 2 C px 304 3.566881 11 F s Vector 112 Occ=0.000000D+00 E= 3.017349D-01 MO Center= -2.9D-01, -4.3D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.819702 7 C s 101 -19.202474 4 C s 275 -12.726408 10 C s 102 -5.078434 4 C px 191 4.335721 7 C pz 103 -3.665080 4 C py 276 3.629181 10 C px 190 3.451960 7 C py 189 -3.208400 7 C px 278 3.140191 10 C pz Vector 113 Occ=0.000000D+00 E= 3.100965D-01 MO Center= 1.4D-01, -3.2D-01, 7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.891004 7 C s 275 -19.909745 10 C s 101 11.991816 4 C s 43 -8.625288 2 C s 97 6.837540 4 C s 191 6.700914 7 C pz 278 6.065613 10 C pz 362 -5.222922 13 C s 159 -3.471235 6 F s 189 3.391071 7 C px Vector 114 Occ=0.000000D+00 E= 3.132023D-01 MO Center= -4.8D-02, -5.5D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.724204 7 C s 275 -15.849064 10 C s 43 -4.912844 2 C s 191 4.854632 7 C pz 101 4.778551 4 C s 358 -3.820439 13 C s 190 3.633688 7 C py 276 3.279400 10 C px 103 3.046133 4 C py 246 -2.449222 9 F s Vector 115 Occ=0.000000D+00 E= 3.167396D-01 MO Center= 1.6D-01, 5.4D-01, 5.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.929283 7 C s 101 -3.684637 4 C s 275 3.493998 10 C s 188 2.526551 7 C s 104 -2.012247 4 C pz 43 -1.951544 2 C s 420 -1.893351 15 F s 97 -1.831359 4 C s 102 -1.840050 4 C px 72 1.806914 3 F s Vector 116 Occ=0.000000D+00 E= 3.208297D-01 MO Center= 8.6D-01, 1.9D-01, 6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.046127 10 C s 101 -8.063762 4 C s 188 6.266885 7 C s 276 -4.042224 10 C px 362 -3.630981 13 C s 39 -3.066233 2 C s 189 -2.952168 7 C px 391 -2.747880 14 F s 271 2.502543 10 C s 333 -2.376345 12 F s Vector 117 Occ=0.000000D+00 E= 3.262207D-01 MO Center= 5.7D-01, 3.9D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.522058 10 C s 358 -3.882000 13 C s 44 2.806286 2 C px 39 -2.301977 2 C s 468 2.185372 17 H s 188 -1.990637 7 C s 190 -1.984256 7 C py 43 -1.931518 2 C s 103 1.786658 4 C py 365 1.661488 13 C pz Vector 118 Occ=0.000000D+00 E= 3.307203D-01 MO Center= 4.5D-01, -5.9D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.672043 4 C s 362 -5.386715 13 C s 43 -4.925401 2 C s 188 3.757481 7 C s 278 3.374433 10 C pz 102 2.191255 4 C px 97 -2.052453 4 C s 358 1.987299 13 C s 363 -1.603735 13 C px 449 -1.575555 16 F s Vector 119 Occ=0.000000D+00 E= 3.338660D-01 MO Center= 5.1D-01, 1.6D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.776068 4 C s 362 -7.898226 13 C s 278 6.135641 10 C pz 43 -3.713097 2 C s 102 3.440487 4 C px 97 3.216633 4 C s 271 -2.716387 10 C s 189 2.657217 7 C px 159 -2.338343 6 F s 103 2.286708 4 C py Vector 120 Occ=0.000000D+00 E= 3.398404D-01 MO Center= -4.2D-01, -7.4D-02, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.910565 10 C s 362 -13.471103 13 C s 101 -6.016375 4 C s 188 5.647513 7 C s 102 -3.950586 4 C px 278 3.394023 10 C pz 277 -3.291781 10 C py 365 2.777763 13 C pz 276 -2.414584 10 C px 304 -2.278683 11 F s Vector 121 Occ=0.000000D+00 E= 3.519358D-01 MO Center= -6.1D-01, -2.8D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.926655 2 C s 101 -10.125674 4 C s 275 -4.710401 10 C s 102 3.487353 4 C px 103 -3.368556 4 C py 39 3.164749 2 C s 104 2.600148 4 C pz 188 2.559945 7 C s 276 2.444675 10 C px 14 -2.290742 1 F s Vector 122 Occ=0.000000D+00 E= 3.556253D-01 MO Center= -4.0D-01, 8.5D-01, -8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.916274 4 C px 271 -3.399920 10 C s 191 2.538248 7 C pz 188 -2.274381 7 C s 278 -2.174966 10 C pz 72 2.031773 3 F s 101 1.996921 4 C s 43 -1.868583 2 C s 217 -1.874004 8 F s 190 -1.831550 7 C py Vector 123 Occ=0.000000D+00 E= 3.562790D-01 MO Center= -1.7D-01, 2.4D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.528406 4 C s 362 -3.164403 13 C s 43 -2.878860 2 C s 97 -2.708130 4 C s 468 2.106697 17 H s 14 -1.994344 1 F s 188 1.987690 7 C s 278 1.797639 10 C pz 39 -1.728102 2 C s 44 1.736057 2 C px Vector 124 Occ=0.000000D+00 E= 3.635377D-01 MO Center= 1.4D-01, -4.3D-01, 9.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.304067 7 C pz 189 4.219299 7 C px 43 4.148705 2 C s 362 -3.855580 13 C s 101 -3.412858 4 C s 130 2.288489 5 F s 188 2.259967 7 C s 104 -2.118247 4 C pz 103 -2.067063 4 C py 333 -1.975242 12 F s Vector 125 Occ=0.000000D+00 E= 3.679709D-01 MO Center= 2.4D-02, -6.2D-01, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.946332 10 C s 188 -5.773042 7 C s 101 3.899400 4 C s 190 -3.831497 7 C py 362 -3.571111 13 C s 102 -3.509075 4 C px 39 2.867460 2 C s 278 2.860787 10 C pz 246 2.507042 9 F s 363 -2.288237 13 C px Vector 126 Occ=0.000000D+00 E= 3.718447D-01 MO Center= -8.9D-02, 5.8D-02, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.758123 2 C s 101 -9.712831 4 C s 103 -4.776560 4 C py 39 4.503438 2 C s 97 -3.892262 4 C s 277 -3.891308 10 C py 278 -3.702752 10 C pz 190 2.791432 7 C py 364 2.712938 13 C py 468 -2.597015 17 H s Vector 127 Occ=0.000000D+00 E= 3.734060D-01 MO Center= -8.4D-01, 6.6D-01, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.551486 13 C s 43 -7.770044 2 C s 97 -4.447048 4 C s 275 -4.297833 10 C s 468 4.141912 17 H s 277 -2.688138 10 C py 184 2.624483 7 C s 358 -2.317343 13 C s 190 2.244752 7 C py 364 2.210661 13 C py Vector 128 Occ=0.000000D+00 E= 3.839651D-01 MO Center= 4.7D-02, 2.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.120125 10 C s 43 -6.717908 2 C s 276 -5.662827 10 C px 362 -5.612079 13 C s 104 4.674324 4 C pz 184 -4.650975 7 C s 101 3.634349 4 C s 271 3.089424 10 C s 191 -2.764433 7 C pz 277 2.688077 10 C py Vector 129 Occ=0.000000D+00 E= 3.862310D-01 MO Center= -1.6D-01, 7.3D-02, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.290293 2 C s 101 -5.352073 4 C s 104 -5.277985 4 C pz 189 5.108488 7 C px 275 -4.852545 10 C s 188 4.435154 7 C s 39 3.775237 2 C s 103 -3.668406 4 C py 191 3.661591 7 C pz 358 -3.384542 13 C s Vector 130 Occ=0.000000D+00 E= 3.937699D-01 MO Center= -3.8D-01, 5.8D-01, -9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.454823 4 C s 43 -22.531319 2 C s 275 -9.437712 10 C s 188 7.903866 7 C s 362 -7.463475 13 C s 191 4.128004 7 C pz 45 3.875870 2 C py 103 3.696340 4 C py 271 3.646516 10 C s 420 3.622342 15 F s Vector 131 Occ=0.000000D+00 E= 4.057581D-01 MO Center= 9.1D-02, -5.6D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.027989 7 C s 43 -15.723281 2 C s 189 -12.176395 7 C px 101 -9.897027 4 C s 103 8.687056 4 C py 102 -7.933243 4 C px 362 -4.448164 13 C s 278 -4.118119 10 C pz 97 3.587500 4 C s 190 -3.492212 7 C py Vector 132 Occ=0.000000D+00 E= 4.085703D-01 MO Center= -1.0D-01, 1.2D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.262244 7 C s 275 -27.870546 10 C s 278 11.679400 10 C pz 190 8.484594 7 C py 191 8.265411 7 C pz 189 6.256353 7 C px 101 -4.902121 4 C s 104 -4.527113 4 C pz 276 3.605022 10 C px 43 3.471417 2 C s Vector 133 Occ=0.000000D+00 E= 4.132786D-01 MO Center= -9.4D-02, 2.5D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.748732 10 C s 188 -17.321754 7 C s 362 -15.450172 13 C s 43 -10.186591 2 C s 191 -5.978187 7 C pz 101 5.647149 4 C s 278 5.004236 10 C pz 271 4.495643 10 C s 277 -3.699558 10 C py 14 3.456289 1 F s Vector 134 Occ=0.000000D+00 E= 4.181123D-01 MO Center= 3.0D-01, 1.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.557683 4 C s 188 -35.705587 7 C s 43 -18.360957 2 C s 362 9.173448 13 C s 189 8.686434 7 C px 275 -6.840775 10 C s 103 6.557160 4 C py 102 6.218346 4 C px 278 -5.096758 10 C pz 190 -4.990282 7 C py Vector 135 Occ=0.000000D+00 E= 4.227612D-01 MO Center= 4.0D-01, -1.8D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.615207 7 C s 275 -19.247514 10 C s 101 -18.366416 4 C s 43 10.170214 2 C s 271 6.587255 10 C s 190 5.011865 7 C py 358 -4.626307 13 C s 276 3.839390 10 C px 103 -3.785621 4 C py 362 3.440987 13 C s Vector 136 Occ=0.000000D+00 E= 4.290498D-01 MO Center= 2.1D-01, -5.1D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.972797 7 C s 275 -20.262514 10 C s 101 -19.446026 4 C s 276 5.667704 10 C px 102 -5.525033 4 C px 97 4.867513 4 C s 278 4.625340 10 C pz 449 4.532712 16 F s 191 3.488068 7 C pz 189 -3.234800 7 C px Vector 137 Occ=0.000000D+00 E= 4.396417D-01 MO Center= -2.8D-01, -2.7D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.999165 4 C s 275 -17.026473 10 C s 43 -16.605165 2 C s 362 13.787683 13 C s 188 -9.047019 7 C s 103 7.679337 4 C py 278 -3.919252 10 C pz 45 3.711184 2 C py 97 -3.501638 4 C s 304 3.410474 11 F s Vector 138 Occ=0.000000D+00 E= 4.425614D-01 MO Center= 2.8D-01, -4.6D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 57.228450 7 C s 275 -54.136141 10 C s 362 38.030899 13 C s 101 -26.785613 4 C s 43 -14.776218 2 C s 102 -12.345417 4 C px 189 -10.676663 7 C px 365 -8.902277 13 C pz 276 8.384974 10 C px 278 -8.183124 10 C pz Vector 139 Occ=0.000000D+00 E= 4.527239D-01 MO Center= 3.7D-01, -1.0D-02, -7.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.838756 10 C s 188 -22.389399 7 C s 362 -17.972144 13 C s 101 -17.240333 4 C s 191 -8.934062 7 C pz 43 8.745296 2 C s 189 -6.120914 7 C px 276 -5.786536 10 C px 277 -5.398084 10 C py 365 4.065142 13 C pz Vector 140 Occ=0.000000D+00 E= 4.592743D-01 MO Center= 2.8D-01, 3.1D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.818860 10 C s 188 -22.482095 7 C s 43 -11.706217 2 C s 189 -10.330627 7 C px 191 -10.016002 7 C pz 278 -7.072700 10 C pz 276 -6.772893 10 C px 102 -6.336996 4 C px 101 -5.260663 4 C s 277 -5.284898 10 C py Vector 141 Occ=0.000000D+00 E= 4.703322D-01 MO Center= -2.6D-03, -1.9D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.162764 10 C s 188 -28.091477 7 C s 101 25.454024 4 C s 362 -20.764817 13 C s 43 -11.940121 2 C s 184 -10.456715 7 C s 276 -7.303683 10 C px 333 -5.034547 12 F s 365 4.875466 13 C pz 191 -4.402897 7 C pz Vector 142 Occ=0.000000D+00 E= 4.781384D-01 MO Center= -1.1D-01, -6.8D-02, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.081173 7 C s 101 -29.995353 4 C s 362 -17.009756 13 C s 184 11.976822 7 C s 275 11.534279 10 C s 97 -11.102020 4 C s 278 7.699881 10 C pz 102 -6.918070 4 C px 246 -6.887019 9 F s 189 -5.499282 7 C px Vector 143 Occ=0.000000D+00 E= 4.844682D-01 MO Center= 3.6D-01, -2.0D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.868047 2 C s 101 -12.872256 4 C s 362 -11.839375 13 C s 278 6.084542 10 C pz 103 -5.607013 4 C py 188 5.581680 7 C s 275 5.274296 10 C s 190 4.219986 7 C py 189 3.393428 7 C px 304 3.076219 11 F s Vector 144 Occ=0.000000D+00 E= 5.031189D-01 MO Center= -1.7D-01, 2.3D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 46.104098 4 C s 43 -31.184333 2 C s 275 22.640304 10 C s 362 -18.315349 13 C s 188 -10.685772 7 C s 103 8.263593 4 C py 39 -7.660984 2 C s 184 -7.181391 7 C s 45 6.083097 2 C py 130 -5.010843 5 F s Vector 145 Occ=0.000000D+00 E= 5.063663D-01 MO Center= -2.9D-01, 3.9D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.658439 10 C s 101 20.099406 4 C s 362 -16.560590 13 C s 188 -16.471881 7 C s 97 9.140843 4 C s 43 -8.677946 2 C s 333 -6.778172 12 F s 130 -5.808048 5 F s 276 -5.430467 10 C px 277 -4.688913 10 C py Vector 146 Occ=0.000000D+00 E= 5.215048D-01 MO Center= 2.7D-01, -2.5D-01, 9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.846060 7 C s 362 -18.551361 13 C s 101 -16.934142 4 C s 271 -16.874998 10 C s 97 -8.235480 4 C s 278 7.441757 10 C pz 217 -6.655442 8 F s 102 -6.559618 4 C px 189 -6.315683 7 C px 190 6.311842 7 C py Vector 147 Occ=0.000000D+00 E= 5.343490D-01 MO Center= 4.5D-02, 5.8D-02, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.520746 4 C s 271 14.486521 10 C s 184 -9.604318 7 C s 43 -8.789915 2 C s 275 -8.061422 10 C s 39 -7.096904 2 C s 358 -6.489703 13 C s 103 4.829161 4 C py 333 -4.701852 12 F s 130 -4.532997 5 F s Vector 148 Occ=0.000000D+00 E= 5.493528D-01 MO Center= -1.1D+00, 3.0D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 59.637056 4 C s 43 -37.565967 2 C s 275 -19.590245 10 C s 358 11.607635 13 C s 103 10.695474 4 C py 39 -10.286581 2 C s 45 7.145947 2 C py 189 6.331658 7 C px 188 -5.754870 7 C s 191 5.526283 7 C pz Vector 149 Occ=0.000000D+00 E= 5.644556D-01 MO Center= -7.0D-01, 4.8D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.484051 7 C s 358 -9.322979 13 C s 97 8.853663 4 C s 101 8.390327 4 C s 274 6.598870 10 C pz 43 -5.248625 2 C s 42 3.915448 2 C pz 14 -3.557934 1 F s 39 -3.338747 2 C s 361 3.035139 13 C pz Vector 150 Occ=0.000000D+00 E= 5.693001D-01 MO Center= -6.6D-01, 4.8D-01, -3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.224834 10 C s 188 -10.976891 7 C s 358 -9.130368 13 C s 362 -8.369531 13 C s 97 5.385269 4 C s 271 4.386604 10 C s 39 4.250672 2 C s 449 4.063504 16 F s 40 3.460862 2 C px 467 3.476831 17 H s Vector 151 Occ=0.000000D+00 E= 5.904498D-01 MO Center= -1.1D+00, 1.3D-01, -6.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.850120 4 C s 43 -10.917206 2 C s 39 7.890861 2 C s 97 -7.317076 4 C s 275 -5.381589 10 C s 358 -4.365499 13 C s 184 -4.294796 7 C s 188 -3.734724 7 C s 98 3.565527 4 C px 102 3.247598 4 C px Vector 152 Occ=0.000000D+00 E= 6.129247D-01 MO Center= -1.0D+00, 5.9D-01, -8.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.796296 7 C s 184 -14.707084 7 C s 362 -9.768254 13 C s 43 -9.065302 2 C s 39 -8.863242 2 C s 275 8.633463 10 C s 271 6.401923 10 C s 358 5.872820 13 C s 101 -5.257377 4 C s 41 -5.189832 2 C py Vector 153 Occ=0.000000D+00 E= 6.260588D-01 MO Center= -1.3D-01, -4.8D-03, 3.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.901169 4 C s 184 -11.094008 7 C s 358 -7.077504 13 C s 101 6.574435 4 C s 275 -5.442651 10 C s 39 5.244250 2 C s 185 5.154659 7 C px 98 5.121665 4 C px 391 5.069482 14 F s 188 -4.612000 7 C s Vector 154 Occ=0.000000D+00 E= 6.310628D-01 MO Center= -1.1D-02, 1.6D-01, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.046088 10 C s 275 14.314201 10 C s 188 -13.504591 7 C s 184 -11.049406 7 C s 358 9.535911 13 C s 101 5.593680 4 C s 420 -4.690886 15 F s 449 -4.642344 16 F s 361 4.558374 13 C pz 191 -4.127475 7 C pz Vector 155 Occ=0.000000D+00 E= 6.404956D-01 MO Center= 3.0D-01, -2.0D-01, 7.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.584165 13 C s 39 8.413913 2 C s 362 4.775647 13 C s 99 -4.643674 4 C py 101 -4.372084 4 C s 41 -4.149391 2 C py 97 -4.094612 4 C s 274 4.025569 10 C pz 420 -3.648427 15 F s 185 3.600666 7 C px Vector 156 Occ=0.000000D+00 E= 6.458211D-01 MO Center= 2.6D-01, -3.1D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.800804 13 C s 275 12.598655 10 C s 97 11.556254 4 C s 184 -10.368003 7 C s 101 -9.960222 4 C s 362 -6.227856 13 C s 391 -5.427812 14 F s 274 -5.288841 10 C pz 354 -5.147682 13 C s 43 4.628028 2 C s Vector 157 Occ=0.000000D+00 E= 6.607222D-01 MO Center= -7.3D-02, -4.9D-01, -2.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.647187 7 C s 188 8.755633 7 C s 271 -5.653765 10 C s 180 -4.825414 7 C s 130 -4.456313 5 F s 246 -4.231476 9 F s 361 -4.129864 13 C pz 43 -3.556040 2 C s 72 3.529796 3 F s 449 3.486377 16 F s Vector 158 Occ=0.000000D+00 E= 6.712707D-01 MO Center= 5.5D-01, -7.2D-02, -3.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.526275 7 C s 275 15.240423 10 C s 188 -13.586742 7 C s 358 10.529031 13 C s 101 7.913528 4 C s 97 -6.298141 4 C s 246 -5.998621 9 F s 362 -5.629463 13 C s 43 -5.075330 2 C s 180 -4.757542 7 C s Vector 159 Occ=0.000000D+00 E= 6.787737D-01 MO Center= -5.7D-01, 3.0D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.785189 10 C s 39 16.783097 2 C s 101 -11.811469 4 C s 97 -10.770713 4 C s 358 -7.773843 13 C s 188 7.072136 7 C s 43 6.053339 2 C s 14 -5.953685 1 F s 304 -5.501465 11 F s 267 -4.887993 10 C s Vector 160 Occ=0.000000D+00 E= 6.883129D-01 MO Center= -1.5D-01, 4.4D-01, -5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.856371 2 C s 101 16.764791 4 C s 275 12.881120 10 C s 358 11.219388 13 C s 362 -10.777285 13 C s 43 -9.447067 2 C s 184 8.961487 7 C s 72 -6.679778 3 F s 271 -5.386439 10 C s 217 -5.244992 8 F s Vector 161 Occ=0.000000D+00 E= 6.953705D-01 MO Center= -1.4D-01, -1.9D-01, -3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.494927 7 C s 97 21.897078 4 C s 271 19.811775 10 C s 101 -15.687828 4 C s 184 -13.079608 7 C s 39 -10.757308 2 C s 358 -8.042630 13 C s 333 -7.175936 12 F s 304 -7.065487 11 F s 362 -7.071129 13 C s Vector 162 Occ=0.000000D+00 E= 7.123683D-01 MO Center= 1.1D-01, 1.6D-01, 2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.516327 13 C s 101 -18.025596 4 C s 271 -17.488014 10 C s 43 12.070327 2 C s 275 8.521938 10 C s 97 -7.476621 4 C s 159 5.846955 6 F s 420 -5.350905 15 F s 103 -5.002268 4 C py 354 -4.884214 13 C s Vector 163 Occ=0.000000D+00 E= 7.279120D-01 MO Center= 3.6D-01, -1.1D-01, 9.7D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.666759 10 C s 97 13.868844 4 C s 188 -12.914038 7 C s 271 -12.725719 10 C s 362 -9.849749 13 C s 39 -7.865648 2 C s 184 6.518075 7 C s 333 5.933061 12 F s 276 -4.260683 10 C px 217 -3.991930 8 F s Vector 164 Occ=0.000000D+00 E= 7.492444D-01 MO Center= 2.6D-01, -2.5D-01, 5.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.616107 10 C s 188 21.530653 7 C s 184 -11.626850 7 C s 101 -11.326052 4 C s 97 11.246775 4 C s 271 -9.893675 10 C s 39 8.813694 2 C s 43 7.598350 2 C s 130 -5.619325 5 F s 360 5.206603 13 C py Vector 165 Occ=0.000000D+00 E= 7.729217D-01 MO Center= -1.4D-01, 9.7D-02, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.415527 7 C s 39 -17.514838 2 C s 101 9.993577 4 C s 275 9.266952 10 C s 188 -8.341128 7 C s 358 -8.378291 13 C s 180 -5.596429 7 C s 217 -5.099431 8 F s 43 -4.870800 2 C s 35 4.573540 2 C s Vector 166 Occ=0.000000D+00 E= 7.855037D-01 MO Center= -9.0D-01, 3.1D-01, -4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.443622 13 C s 275 -11.841306 10 C s 39 -11.179293 2 C s 188 9.746452 7 C s 97 7.665136 4 C s 271 -7.073659 10 C s 14 6.216405 1 F s 362 6.194591 13 C s 130 -4.570058 5 F s 217 4.570862 8 F s Vector 167 Occ=0.000000D+00 E= 7.998510D-01 MO Center= -1.7D-01, 5.1D-02, 7.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.861435 4 C s 39 -20.564632 2 C s 358 18.776382 13 C s 271 -17.831412 10 C s 184 -12.455535 7 C s 43 -7.499914 2 C s 101 7.217339 4 C s 275 6.530977 10 C s 93 -5.887033 4 C s 449 -5.042300 16 F s Vector 168 Occ=0.000000D+00 E= 8.020066D-01 MO Center= 5.8D-01, -3.2D-03, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.969119 2 C s 271 -7.680034 10 C s 358 7.655276 13 C s 275 7.082990 10 C s 97 5.336881 4 C s 273 4.438996 10 C py 359 3.979547 13 C px 449 3.884237 16 F s 14 -3.538356 1 F s 362 -3.372255 13 C s Vector 169 Occ=0.000000D+00 E= 8.171373D-01 MO Center= -1.7D-01, -2.5D-01, -4.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -24.110866 10 C s 184 22.068808 7 C s 39 -12.910409 2 C s 101 -12.813964 4 C s 358 8.397501 13 C s 43 8.329999 2 C s 187 5.290197 7 C pz 267 4.835550 10 C s 159 4.783523 6 F s 99 4.697161 4 C py Vector 170 Occ=0.000000D+00 E= 8.900239D-01 MO Center= -3.3D-01, 1.2D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.792072 4 C s 275 -5.667242 10 C s 185 -4.159570 7 C px 188 -3.588260 7 C s 358 -3.416711 13 C s 98 -3.045990 4 C px 130 -3.015430 5 F s 189 2.996064 7 C px 102 2.845420 4 C px 186 -2.747115 7 C py Vector 171 Occ=0.000000D+00 E= 9.157982D-01 MO Center= -2.6D-01, 1.0D-01, -4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.348045 4 C s 271 -9.197550 10 C s 186 6.972118 7 C py 100 5.943865 4 C pz 130 -4.575646 5 F s 101 4.466426 4 C s 273 -4.256964 10 C py 246 -4.124777 9 F s 39 -3.958721 2 C s 217 3.509305 8 F s Vector 172 Occ=0.000000D+00 E= 9.751223D-01 MO Center= -6.2D-01, 3.2D-01, -2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.507413 2 C s 271 7.455683 10 C s 275 5.411119 10 C s 40 4.637935 2 C px 362 -3.848543 13 C s 101 3.784837 4 C s 333 -3.720476 12 F s 184 -3.397611 7 C s 273 3.232073 10 C py 98 -3.197763 4 C px Vector 173 Occ=0.000000D+00 E= 9.807238D-01 MO Center= -4.1D-01, 1.8D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.347196 13 C s 271 -3.757953 10 C s 188 -3.667273 7 C s 275 3.114012 10 C s 304 2.927402 11 F s 360 -2.819318 13 C py 391 -2.668588 14 F s 273 2.549374 10 C py 362 -2.481574 13 C s 43 2.276512 2 C s Vector 174 Occ=0.000000D+00 E= 9.982061D-01 MO Center= -9.3D-01, 3.3D-01, -7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.244186 10 C s 362 -6.406092 13 C s 188 -6.175925 7 C s 101 5.265642 4 C s 100 4.235534 4 C pz 159 3.572581 6 F s 186 -3.543412 7 C py 187 -2.742543 7 C pz 42 -2.294216 2 C pz 217 -2.197072 8 F s Vector 175 Occ=0.000000D+00 E= 1.021030D+00 MO Center= -7.9D-02, -5.4D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.766275 2 C s 97 -7.387958 4 C s 362 -5.763058 13 C s 358 -5.157238 13 C s 275 4.709241 10 C s 184 4.452039 7 C s 188 4.473816 7 C s 99 -3.959342 4 C py 272 -3.854912 10 C px 101 -3.536264 4 C s Vector 176 Occ=0.000000D+00 E= 1.029323D+00 MO Center= -2.5D-01, 2.5D-01, 2.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.782955 7 C s 184 6.038173 7 C s 101 -5.510817 4 C s 272 4.861915 10 C px 362 -4.152975 13 C s 185 -3.605535 7 C px 189 -3.419756 7 C px 333 -2.977647 12 F s 304 -2.611168 11 F s 100 -2.590556 4 C pz Vector 177 Occ=0.000000D+00 E= 1.056220D+00 MO Center= 2.7D-03, -4.0D-02, 2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.997824 2 C s 101 -5.319027 4 C s 185 -4.134152 7 C px 186 -3.764609 7 C py 246 3.645835 9 F s 420 -3.616670 15 F s 274 -3.464626 10 C pz 359 3.263190 13 C px 360 3.224803 13 C py 98 -2.609060 4 C px Vector 178 Occ=0.000000D+00 E= 1.084807D+00 MO Center= -7.8D-01, 3.8D-01, -4.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.683692 4 C s 188 -12.201945 7 C s 184 -8.754547 7 C s 97 5.970825 4 C s 43 -5.229670 2 C s 100 4.920892 4 C pz 39 -4.349195 2 C s 273 4.069472 10 C py 42 -3.610225 2 C pz 362 3.557445 13 C s Vector 179 Occ=0.000000D+00 E= 1.113064D+00 MO Center= -4.1D-01, 9.8D-02, 2.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.086217 7 C s 271 -9.119827 10 C s 275 -5.880737 10 C s 358 5.060906 13 C s 188 4.366555 7 C s 272 3.906395 10 C px 449 -3.708056 16 F s 359 -3.342169 13 C px 100 3.192117 4 C pz 360 3.159045 13 C py Vector 180 Occ=0.000000D+00 E= 1.132002D+00 MO Center= 2.6D-02, 6.5D-02, 8.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.586449 4 C s 97 9.318464 4 C s 275 -8.056940 10 C s 271 -7.181357 10 C s 39 -5.568070 2 C s 43 -5.279442 2 C s 186 -4.080822 7 C py 99 3.966247 4 C py 217 -3.313343 8 F s 41 2.959973 2 C py Vector 181 Occ=0.000000D+00 E= 1.142417D+00 MO Center= -5.6D-01, 1.4D-01, -3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.256906 7 C pz 42 -3.600642 2 C pz 275 -3.351083 10 C s 72 -3.066909 3 F s 39 3.049979 2 C s 246 3.043786 9 F s 43 2.600737 2 C s 362 2.594881 13 C s 360 -2.509683 13 C py 391 -2.216329 14 F s Vector 182 Occ=0.000000D+00 E= 1.176001D+00 MO Center= -5.3D-01, 2.2D-01, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.809411 7 C s 271 -9.213387 10 C s 358 5.723097 13 C s 275 -4.145285 10 C s 361 -4.004413 13 C pz 184 3.943487 7 C s 272 3.828208 10 C px 14 3.050498 1 F s 101 -2.800190 4 C s 185 -2.472134 7 C px Vector 183 Occ=0.000000D+00 E= 1.188378D+00 MO Center= -8.8D-01, 4.5D-01, -3.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.503654 4 C s 271 8.082397 10 C s 188 -7.280229 7 C s 184 -6.549678 7 C s 358 -4.610265 13 C s 42 -3.755059 2 C pz 97 3.439436 4 C s 361 3.364852 13 C pz 273 -3.294110 10 C py 43 -3.203785 2 C s Vector 184 Occ=0.000000D+00 E= 1.205402D+00 MO Center= -3.8D-01, 3.1D-01, -7.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.756908 7 C s 39 4.349180 2 C s 41 -4.348268 2 C py 97 -4.072604 4 C s 101 3.051819 4 C s 43 -2.764826 2 C s 99 -2.663662 4 C py 14 2.260961 1 F s 58 -2.219947 2 C dzz 271 -2.181590 10 C s Vector 185 Occ=0.000000D+00 E= 1.220460D+00 MO Center= -4.6D-01, 1.7D-01, -7.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.778245 10 C s 41 -4.524527 2 C py 98 4.014477 4 C px 184 -4.024947 7 C s 39 3.600455 2 C s 358 -2.518092 13 C s 186 -2.491666 7 C py 361 1.922501 13 C pz 10 1.860080 1 F s 99 -1.844800 4 C py Vector 186 Occ=0.000000D+00 E= 1.247493D+00 MO Center= 1.3D-02, -1.0D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.608100 13 C s 271 -7.255497 10 C s 361 -6.060182 13 C pz 39 5.709119 2 C s 101 -4.867238 4 C s 274 -4.448308 10 C pz 43 4.238432 2 C s 184 2.915752 7 C s 99 -2.842743 4 C py 372 -2.753051 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.257153D+00 MO Center= 2.4D-01, 1.1D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.372221 13 C s 271 -3.431006 10 C s 449 -2.782561 16 F s 275 2.701307 10 C s 98 2.502337 4 C px 180 -2.330289 7 C s 130 2.268649 5 F s 39 2.244977 2 C s 72 -2.240474 3 F s 184 2.078956 7 C s Vector 188 Occ=0.000000D+00 E= 1.259199D+00 MO Center= 4.7D-02, 6.9D-02, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.205243 4 C s 188 4.995590 7 C s 184 -4.708665 7 C s 39 -3.760113 2 C s 101 -3.345918 4 C s 333 -3.139281 12 F s 391 2.821019 14 F s 14 2.698535 1 F s 273 2.541238 10 C py 360 2.481271 13 C py Vector 189 Occ=0.000000D+00 E= 1.265574D+00 MO Center= 6.4D-02, 2.1D-01, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.912331 7 C s 271 -12.068333 10 C s 97 -7.230409 4 C s 267 4.370928 10 C s 180 -3.348468 7 C s 288 3.322436 10 C dyy 14 3.189122 1 F s 274 3.145124 10 C pz 42 -2.961666 2 C pz 272 2.916846 10 C px Vector 190 Occ=0.000000D+00 E= 1.285300D+00 MO Center= -2.4D-02, -1.8D-01, -5.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.235091 7 C s 43 3.939663 2 C s 188 -3.174697 7 C s 97 2.982956 4 C s 39 -2.597517 2 C s 101 -2.466330 4 C s 14 2.403512 1 F s 242 -2.308767 9 F s 180 2.276656 7 C s 159 -2.250808 6 F s Vector 191 Occ=0.000000D+00 E= 1.298503D+00 MO Center= 5.1D-01, -1.9D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.361899 10 C s 101 8.785652 4 C s 362 -6.179408 13 C s 43 -5.366197 2 C s 188 -4.723795 7 C s 97 -4.405437 4 C s 217 -2.328231 8 F s 186 -2.114705 7 C py 276 -2.004801 10 C px 103 1.807087 4 C py Vector 192 Occ=0.000000D+00 E= 1.299129D+00 MO Center= 6.3D-02, 1.3D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.797008 2 C s 275 -5.263880 10 C s 101 -3.851162 4 C s 184 3.671306 7 C s 97 -2.489244 4 C s 72 -2.373611 3 F s 130 2.233749 5 F s 420 -2.195972 15 F s 304 2.145089 11 F s 103 -2.053109 4 C py Vector 193 Occ=0.000000D+00 E= 1.309997D+00 MO Center= 2.4D-01, -5.2D-01, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.557322 7 C s 97 -3.307612 4 C s 358 -3.003617 13 C s 391 -2.984656 14 F s 101 -2.108671 4 C s 387 2.089380 14 F s 180 -2.077272 7 C s 198 -2.047078 7 C dxx 273 -1.758499 10 C py 271 -1.705157 10 C s Vector 194 Occ=0.000000D+00 E= 1.313497D+00 MO Center= 3.1D-01, -4.4D-01, 4.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.582959 10 C s 362 -5.325891 13 C s 271 -3.440986 10 C s 358 3.063792 13 C s 185 2.893959 7 C px 246 -2.526246 9 F s 272 2.095146 10 C px 186 1.976394 7 C py 387 1.914839 14 F s 97 1.904171 4 C s Vector 195 Occ=0.000000D+00 E= 1.317043D+00 MO Center= -1.0D-01, 1.4D-01, 1.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.912277 10 C s 362 3.591289 13 C s 329 -3.455252 12 F s 43 3.385331 2 C s 101 -3.080891 4 C s 275 -2.847324 10 C s 358 -2.622947 13 C s 274 2.595038 10 C pz 97 -2.215460 4 C s 98 2.138952 4 C px Vector 196 Occ=0.000000D+00 E= 1.321237D+00 MO Center= -2.0D-01, 6.7D-02, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.553243 7 C s 188 -6.023977 7 C s 271 4.268656 10 C s 185 -3.374918 7 C px 98 -3.307341 4 C px 68 -2.991211 3 F s 362 2.970989 13 C s 101 -2.462013 4 C s 358 -2.431509 13 C s 217 2.360740 8 F s Vector 197 Occ=0.000000D+00 E= 1.333429D+00 MO Center= 1.9D-01, 8.5D-02, 4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.358686 7 C s 184 -6.770734 7 C s 43 -6.243221 2 C s 39 5.429030 2 C s 362 -4.425640 13 C s 271 3.836753 10 C s 275 -3.320871 10 C s 101 2.870566 4 C s 159 -2.823513 6 F s 278 2.676950 10 C pz Vector 198 Occ=0.000000D+00 E= 1.340220D+00 MO Center= 4.1D-02, 2.0D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.708211 4 C s 184 7.501801 7 C s 97 -6.268347 4 C s 43 -5.318565 2 C s 358 -4.647700 13 C s 39 3.742440 2 C s 217 -2.488759 8 F s 10 2.281235 1 F s 93 2.018376 4 C s 155 -2.014561 6 F s Vector 199 Occ=0.000000D+00 E= 1.343177D+00 MO Center= -2.6D-01, 8.7D-02, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.732362 4 C s 43 -9.170841 2 C s 362 8.996559 13 C s 275 -8.321342 10 C s 97 5.073391 4 C s 188 -4.901883 7 C s 278 -3.444299 10 C pz 39 -3.287455 2 C s 14 3.139556 1 F s 155 2.715152 6 F s Vector 200 Occ=0.000000D+00 E= 1.348294D+00 MO Center= -7.5D-01, -9.5D-02, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.229143 10 C s 97 -5.373272 4 C s 275 -5.067026 10 C s 101 4.067486 4 C s 445 -3.787212 16 F s 39 3.170935 2 C s 159 -2.385422 6 F s 188 2.368982 7 C s 100 -2.149148 4 C pz 185 -2.152007 7 C px Vector 201 Occ=0.000000D+00 E= 1.355442D+00 MO Center= 2.0D-01, -1.4D-01, -1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.557385 7 C s 184 -8.032597 7 C s 275 -7.274618 10 C s 271 6.255076 10 C s 97 4.149270 4 C s 274 -4.109736 10 C pz 187 -3.312327 7 C pz 362 -2.597646 13 C s 43 -2.501870 2 C s 159 -2.495792 6 F s Vector 202 Occ=0.000000D+00 E= 1.356311D+00 MO Center= 4.7D-02, 8.4D-03, 8.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.589860 2 C s 271 5.457712 10 C s 362 -5.091310 13 C s 358 -4.602058 13 C s 101 -4.035882 4 C s 97 -3.195294 4 C s 278 2.808228 10 C pz 188 2.407006 7 C s 103 -2.364977 4 C py 445 2.094471 16 F s Vector 203 Occ=0.000000D+00 E= 1.363563D+00 MO Center= 9.6D-02, -1.6D-01, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -12.101096 13 C s 275 11.421221 10 C s 43 7.812490 2 C s 101 -3.900654 4 C s 213 3.542846 8 F s 391 3.502239 14 F s 278 3.163669 10 C pz 188 -3.061420 7 C s 217 -2.997561 8 F s 126 -2.862036 5 F s Vector 204 Occ=0.000000D+00 E= 1.370763D+00 MO Center= -1.8D-01, 4.6D-02, -2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.676723 4 C s 43 -11.119941 2 C s 275 7.447752 10 C s 188 -6.904486 7 C s 97 -5.763652 4 C s 362 -3.956122 13 C s 103 3.135010 4 C py 45 2.324609 2 C py 93 2.315974 4 C s 40 -2.141411 2 C px Vector 205 Occ=0.000000D+00 E= 1.380430D+00 MO Center= 2.2D-01, -1.6D-01, 3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.918940 10 C s 101 -8.711494 4 C s 97 4.315699 4 C s 43 -4.290548 2 C s 189 -4.262500 7 C px 102 -3.665151 4 C px 271 -3.117538 10 C s 188 2.525013 7 C s 184 2.459112 7 C s 445 2.328734 16 F s Vector 206 Occ=0.000000D+00 E= 1.385766D+00 MO Center= 2.5D-01, -8.9D-02, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.968478 4 C s 43 -8.359220 2 C s 275 -5.264393 10 C s 358 5.047291 13 C s 362 3.826923 13 C s 300 -2.923701 11 F s 387 -2.764972 14 F s 103 2.741164 4 C py 42 -2.622274 2 C pz 10 2.056816 1 F s Vector 207 Occ=0.000000D+00 E= 1.388886D+00 MO Center= -8.0D-02, 2.8D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.505453 4 C s 184 5.434591 7 C s 362 -3.890917 13 C s 43 -3.496693 2 C s 189 3.477465 7 C px 275 -3.481305 10 C s 271 -2.968801 10 C s 278 2.964782 10 C pz 39 -2.753446 2 C s 304 2.491227 11 F s Vector 208 Occ=0.000000D+00 E= 1.390766D+00 MO Center= -1.2D-01, 4.5D-01, -5.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.284778 7 C s 275 -8.135419 10 C s 39 -6.307376 2 C s 362 5.604450 13 C s 271 -5.501466 10 C s 101 -3.900601 4 C s 43 -2.938149 2 C s 102 -2.561055 4 C px 97 2.525183 4 C s 358 2.455125 13 C s Vector 209 Occ=0.000000D+00 E= 1.393870D+00 MO Center= 4.2D-01, -7.4D-02, 7.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.853318 7 C s 275 -17.212567 10 C s 101 -7.951007 4 C s 271 5.730791 10 C s 362 4.808968 13 C s 102 -3.468775 4 C px 43 -3.427814 2 C s 300 -3.411458 11 F s 358 -3.367237 13 C s 191 3.239252 7 C pz Vector 210 Occ=0.000000D+00 E= 1.408777D+00 MO Center= -1.5D-01, 6.4D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.073383 4 C s 275 -8.996626 10 C s 184 -5.786585 7 C s 189 5.459914 7 C px 43 -5.265695 2 C s 188 -4.157237 7 C s 102 3.783258 4 C px 277 2.760838 10 C py 271 2.506331 10 C s 159 -2.390366 6 F s Vector 211 Occ=0.000000D+00 E= 1.415690D+00 MO Center= -3.7D-01, 7.4D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.179100 4 C s 188 -7.907029 7 C s 39 -7.022422 2 C s 275 -6.215775 10 C s 362 4.821929 13 C s 416 4.151921 15 F s 10 3.124125 1 F s 184 -3.139220 7 C s 159 -2.914027 6 F s 189 2.894822 7 C px Vector 212 Occ=0.000000D+00 E= 1.423049D+00 MO Center= 2.3D-01, -2.0D-01, 5.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.830436 10 C s 188 -12.637804 7 C s 362 -7.911169 13 C s 97 4.794895 4 C s 101 -4.230911 4 C s 191 -3.853999 7 C pz 358 3.755611 13 C s 43 3.251043 2 C s 277 -2.599757 10 C py 184 2.387666 7 C s Vector 213 Occ=0.000000D+00 E= 1.427545D+00 MO Center= -8.3D-02, -6.5D-02, -3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.426153 7 C s 275 -13.229002 10 C s 101 -13.150414 4 C s 278 6.716788 10 C pz 271 -5.476031 10 C s 362 -4.573726 13 C s 190 4.226580 7 C py 43 3.987512 2 C s 358 3.962314 13 C s 191 3.537116 7 C pz Vector 214 Occ=0.000000D+00 E= 1.431323D+00 MO Center= 9.9D-02, -4.2D-01, 2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.302044 7 C s 275 -16.755223 10 C s 101 -13.959025 4 C s 362 5.862339 13 C s 189 -5.003361 7 C px 102 -4.863895 4 C px 184 -3.532697 7 C s 213 3.386229 8 F s 360 -3.246660 13 C py 39 -3.163119 2 C s Vector 215 Occ=0.000000D+00 E= 1.435231D+00 MO Center= -3.1D-01, 6.0D-02, -1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.226738 10 C s 362 -5.522938 13 C s 101 -4.037005 4 C s 97 3.927920 4 C s 39 -2.940737 2 C s 43 -2.871399 2 C s 189 -2.719942 7 C px 184 -2.584308 7 C s 449 2.529796 16 F s 188 2.395926 7 C s Vector 216 Occ=0.000000D+00 E= 1.436338D+00 MO Center= 2.1D-01, -1.6D-01, 2.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.830612 7 C s 275 -17.351213 10 C s 101 -14.825755 4 C s 43 7.180798 2 C s 358 -5.485332 13 C s 97 3.915992 4 C s 362 3.789128 13 C s 191 3.624177 7 C pz 361 -3.032095 13 C pz 41 2.702503 2 C py Vector 217 Occ=0.000000D+00 E= 1.455874D+00 MO Center= 2.4D-02, 1.4D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.983335 4 C s 188 -8.854945 7 C s 39 -7.830279 2 C s 271 -4.364566 10 C s 43 -3.922383 2 C s 387 -3.373529 14 F s 362 -2.977309 13 C s 275 2.904051 10 C s 72 2.804845 3 F s 97 2.741503 4 C s Vector 218 Occ=0.000000D+00 E= 1.459948D+00 MO Center= 2.8D-01, 2.1D-01, -6.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.536876 7 C s 101 -9.993231 4 C s 97 -4.870274 4 C s 102 -3.241688 4 C px 189 -3.251809 7 C px 39 3.004122 2 C s 362 -3.017092 13 C s 445 -2.701166 16 F s 275 2.507348 10 C s 184 1.971127 7 C s Vector 219 Occ=0.000000D+00 E= 1.470462D+00 MO Center= 7.1D-04, 8.6D-02, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.043593 13 C s 188 -8.820364 7 C s 43 8.356155 2 C s 271 7.397697 10 C s 275 -6.943238 10 C s 101 -5.330449 4 C s 184 4.257052 7 C s 361 3.897568 13 C pz 278 -3.662597 10 C pz 130 3.599725 5 F s Vector 220 Occ=0.000000D+00 E= 1.476738D+00 MO Center= -1.5D-01, 8.7D-02, -7.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.724700 10 C s 362 -9.172411 13 C s 97 6.016462 4 C s 271 -4.786388 10 C s 184 -4.345815 7 C s 101 4.216406 4 C s 130 -3.617117 5 F s 358 3.220967 13 C s 159 -3.008445 6 F s 98 -2.635183 4 C px Vector 221 Occ=0.000000D+00 E= 1.482840D+00 MO Center= -3.5D-01, -3.0D-02, -5.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.928748 10 C s 101 5.225927 4 C s 188 -5.093729 7 C s 271 4.336872 10 C s 43 -3.734756 2 C s 184 -2.931085 7 C s 191 -2.898799 7 C pz 189 -2.822809 7 C px 333 -2.780047 12 F s 103 2.619438 4 C py Vector 222 Occ=0.000000D+00 E= 1.496800D+00 MO Center= 7.8D-02, -1.2D-01, -9.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.924701 2 C s 275 -7.821822 10 C s 101 -6.707954 4 C s 358 -4.740706 13 C s 97 4.187475 4 C s 271 -4.062305 10 C s 188 2.984987 7 C s 362 2.899267 13 C s 354 2.513068 13 C s 467 -2.438319 17 H s Vector 223 Occ=0.000000D+00 E= 1.502089D+00 MO Center= 5.0D-02, -2.2D-02, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.649912 4 C s 275 -19.332773 10 C s 362 8.271514 13 C s 43 -7.460116 2 C s 39 -6.500625 2 C s 358 5.081179 13 C s 185 -4.990599 7 C px 188 -4.900274 7 C s 184 4.480556 7 C s 304 4.437480 11 F s Vector 224 Occ=0.000000D+00 E= 1.512740D+00 MO Center= -4.0D-01, 4.8D-02, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.051002 4 C s 358 12.405373 13 C s 39 10.117476 2 C s 43 -6.983115 2 C s 35 -4.354206 2 C s 130 -4.271328 5 F s 72 -3.908965 3 F s 53 -3.680200 2 C dxx 14 -3.064375 1 F s 271 -3.049791 10 C s Vector 225 Occ=0.000000D+00 E= 1.517673D+00 MO Center= -1.5D-01, -1.9D-01, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 7.268424 13 C s 43 5.981487 2 C s 101 -5.709810 4 C s 188 -5.133758 7 C s 391 -4.095640 14 F s 359 3.508149 13 C px 217 3.090354 8 F s 445 2.767299 16 F s 360 -2.646796 13 C py 184 2.513113 7 C s Vector 226 Occ=0.000000D+00 E= 1.532342D+00 MO Center= 8.5D-02, -1.7D-01, -3.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.306807 10 C s 101 12.540866 4 C s 271 -6.557710 10 C s 43 -5.411579 2 C s 189 4.241835 7 C px 39 -3.625629 2 C s 273 3.397959 10 C py 362 3.280372 13 C s 130 -3.245894 5 F s 387 -3.041471 14 F s Vector 227 Occ=0.000000D+00 E= 1.537946D+00 MO Center= -2.8D-02, 4.2D-01, -7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.530641 4 C s 275 21.450370 10 C s 188 -14.428664 7 C s 43 -13.728598 2 C s 362 -11.778775 13 C s 184 6.729383 7 C s 97 -6.466860 4 C s 333 -6.420134 12 F s 358 -6.055478 13 C s 103 4.621070 4 C py Vector 228 Occ=0.000000D+00 E= 1.548333D+00 MO Center= -7.3D-02, 1.9D-01, 3.7D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.630337 10 C s 358 10.831805 13 C s 362 -9.994491 13 C s 271 -8.051107 10 C s 184 6.128458 7 C s 188 -5.944976 7 C s 97 3.990998 4 C s 333 -3.912540 12 F s 276 -3.482063 10 C px 39 -3.251602 2 C s Vector 229 Occ=0.000000D+00 E= 1.558647D+00 MO Center= 4.0D-01, -8.1D-02, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.232392 7 C s 362 -6.274365 13 C s 43 -5.068713 2 C s 271 -4.923048 10 C s 275 4.907861 10 C s 184 -3.503027 7 C s 97 -3.384807 4 C s 217 -2.749892 8 F s 290 2.490386 10 C dzz 40 2.195846 2 C px Vector 230 Occ=0.000000D+00 E= 1.578263D+00 MO Center= -2.1D-01, -2.0D-02, -2.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.745145 4 C s 358 -11.865362 13 C s 271 -8.853172 10 C s 188 -8.223725 7 C s 39 7.624853 2 C s 97 7.242656 4 C s 275 -6.839377 10 C s 184 5.006495 7 C s 362 4.003880 13 C s 354 3.786776 13 C s Vector 231 Occ=0.000000D+00 E= 1.580723D+00 MO Center= -3.9D-01, 2.7D-01, -4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.852234 4 C s 39 -14.041655 2 C s 188 -12.375377 7 C s 43 -8.543840 2 C s 275 -6.514810 10 C s 362 5.711090 13 C s 333 5.133200 12 F s 99 3.361226 4 C py 130 3.238772 5 F s 35 3.184399 2 C s Vector 232 Occ=0.000000D+00 E= 1.589392D+00 MO Center= 2.7D-01, -5.1D-01, -6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.140441 7 C s 43 -7.941016 2 C s 184 7.378708 7 C s 246 -7.409434 9 F s 217 -6.629903 8 F s 362 -5.826639 13 C s 271 4.947920 10 C s 187 -4.285146 7 C pz 101 4.074747 4 C s 191 3.422110 7 C pz Vector 233 Occ=0.000000D+00 E= 1.607206D+00 MO Center= 1.5D-01, -1.3D-01, -3.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.105604 10 C s 271 -8.376317 10 C s 184 8.262948 7 C s 97 7.816406 4 C s 358 -7.354580 13 C s 43 7.305663 2 C s 101 -6.591921 4 C s 362 -5.953459 13 C s 188 -3.985870 7 C s 217 -3.660690 8 F s Vector 234 Occ=0.000000D+00 E= 1.617265D+00 MO Center= -2.8D-01, 1.5D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.440064 4 C s 358 -13.358917 13 C s 271 -12.001963 10 C s 97 9.846878 4 C s 43 -7.841485 2 C s 184 7.824349 7 C s 275 -7.649088 10 C s 39 -6.340958 2 C s 333 4.308884 12 F s 290 3.651461 10 C dzz Vector 235 Occ=0.000000D+00 E= 1.625004D+00 MO Center= -1.5D-01, -3.0D-01, -6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.857222 7 C s 97 -14.914933 4 C s 275 11.529809 10 C s 39 -8.533620 2 C s 188 -6.999671 7 C s 271 5.884683 10 C s 180 -5.813036 7 C s 246 -5.336057 9 F s 358 -4.547480 13 C s 93 4.437076 4 C s Vector 236 Occ=0.000000D+00 E= 1.632965D+00 MO Center= 6.5D-01, 3.6D-02, 8.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.602368 13 C s 271 -13.705636 10 C s 184 10.378998 7 C s 275 -9.398027 10 C s 101 8.634787 4 C s 97 8.229269 4 C s 43 -7.063628 2 C s 188 4.693047 7 C s 362 4.583992 13 C s 267 4.062163 10 C s Vector 237 Occ=0.000000D+00 E= 1.660364D+00 MO Center= 2.0D-01, 9.9D-02, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.780953 7 C s 188 15.040490 7 C s 101 -13.378169 4 C s 358 -12.790273 13 C s 97 -9.984270 4 C s 39 -8.034416 2 C s 275 -6.567216 10 C s 43 5.827837 2 C s 180 -4.975195 7 C s 274 4.035449 10 C pz Vector 238 Occ=0.000000D+00 E= 1.670747D+00 MO Center= 8.0D-02, -2.7D-01, -4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.980310 7 C s 275 -10.573380 10 C s 271 -9.999160 10 C s 188 7.156706 7 C s 362 6.324689 13 C s 39 -5.277913 2 C s 358 -5.098664 13 C s 97 -4.921238 4 C s 99 3.660862 4 C py 180 -3.240573 7 C s Vector 239 Occ=0.000000D+00 E= 1.694290D+00 MO Center= 1.5D-01, 2.7D-01, -7.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.953387 4 C s 39 20.914533 2 C s 271 -19.384873 10 C s 358 11.305734 13 C s 101 -7.626703 4 C s 43 6.950096 2 C s 93 5.746539 4 C s 267 5.102932 10 C s 304 5.119894 11 F s 35 -5.029688 2 C s Vector 240 Occ=0.000000D+00 E= 1.705199D+00 MO Center= -3.3D-01, -2.9D-01, -2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.560741 13 C s 271 -17.703571 10 C s 39 -9.771258 2 C s 184 6.874172 7 C s 97 -6.423492 4 C s 275 -5.646500 10 C s 186 4.673959 7 C py 99 4.296124 4 C py 354 -4.185132 13 C s 362 4.154499 13 C s Vector 241 Occ=0.000000D+00 E= 1.749888D+00 MO Center= -1.7D-01, 9.1D-02, -3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.401969 4 C s 39 21.331476 2 C s 271 14.892078 10 C s 358 -9.404300 13 C s 275 -6.896233 10 C s 35 -6.585207 2 C s 101 6.370781 4 C s 93 5.864052 4 C s 53 -4.884477 2 C dxx 111 4.134259 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.774784D+00 MO Center= 9.3D-02, -1.2D-01, -8.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.904926 7 C s 271 -14.071119 10 C s 358 10.561077 13 C s 188 -9.828262 7 C s 97 -8.025117 4 C s 275 6.300294 10 C s 180 -5.895037 7 C s 198 -4.153023 7 C dxx 203 -3.868407 7 C dzz 267 3.786482 10 C s Vector 243 Occ=0.000000D+00 E= 1.794189D+00 MO Center= -2.1D-01, 2.5D-01, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.771478 4 C s 242 -4.154547 9 F s 275 -3.492834 10 C s 159 -2.854833 6 F s 329 -2.864592 12 F s 68 -2.533991 3 F s 155 -2.546299 6 F s 187 -2.500528 7 C pz 100 -2.484531 4 C pz 39 2.370466 2 C s Vector 244 Occ=0.000000D+00 E= 1.853584D+00 MO Center= -5.8D-01, 2.2D-02, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.424259 2 C s 271 5.449094 10 C s 184 4.199557 7 C s 358 3.669611 13 C s 97 3.304196 4 C s 10 -3.134925 1 F s 126 -3.128849 5 F s 445 -2.998622 16 F s 213 -2.898603 8 F s 387 -2.717378 14 F s Vector 245 Occ=0.000000D+00 E= 1.957065D+00 MO Center= -2.6D-02, -2.1D-01, 5.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.968244 7 C s 101 -5.018325 4 C s 275 -4.782758 10 C s 97 -4.640772 4 C s 39 3.185934 2 C s 184 2.199170 7 C s 358 -2.069919 13 C s 43 1.800943 2 C s 449 1.513011 16 F s 304 1.371748 11 F s Vector 246 Occ=0.000000D+00 E= 1.978019D+00 MO Center= 4.4D-01, -3.7D-01, 9.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.651010 4 C s 184 -4.130805 7 C s 39 -3.770815 2 C s 271 3.208060 10 C s 275 3.040456 10 C s 362 -2.230684 13 C s 185 1.340330 7 C px 43 -1.288148 2 C s 93 -1.087557 4 C s 180 1.039613 7 C s Vector 247 Occ=0.000000D+00 E= 1.990399D+00 MO Center= 3.8D-01, 1.2D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.350262 2 C s 97 -3.704549 4 C s 188 -3.322955 7 C s 358 2.522213 13 C s 43 2.146382 2 C s 271 -1.656302 10 C s 189 1.579476 7 C px 40 1.368585 2 C px 35 -1.281359 2 C s 14 -1.217158 1 F s Vector 248 Occ=0.000000D+00 E= 2.001990D+00 MO Center= 2.9D-01, 1.3D-01, 5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.742895 10 C s 101 3.321435 4 C s 97 -3.270084 4 C s 39 3.212003 2 C s 188 -3.152959 7 C s 358 -2.841860 13 C s 271 2.122299 10 C s 184 -2.065945 7 C s 362 -1.840576 13 C s 273 -1.775785 10 C py Vector 249 Occ=0.000000D+00 E= 2.010249D+00 MO Center= -2.5D-01, -6.1D-02, 3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.041583 4 C s 271 2.860860 10 C s 275 -2.621166 10 C s 43 2.294652 2 C s 184 -2.234067 7 C s 101 -2.190295 4 C s 100 2.089241 4 C pz 188 1.860730 7 C s 358 -1.773751 13 C s 126 -1.554430 5 F s Vector 250 Occ=0.000000D+00 E= 2.031417D+00 MO Center= -4.5D-02, -7.0D-03, -6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.653900 2 C s 97 -2.606386 4 C s 187 1.839819 7 C pz 358 -1.504293 13 C s 185 1.456719 7 C px 274 1.336718 10 C pz 98 1.309713 4 C px 101 -1.262282 4 C s 359 -1.184869 13 C px 188 1.143075 7 C s Vector 251 Occ=0.000000D+00 E= 2.038921D+00 MO Center= 1.0D+00, -3.8D-01, 1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.456779 2 C s 362 2.941800 13 C s 275 -2.673004 10 C s 272 2.090939 10 C px 300 -2.097209 11 F s 329 -2.035932 12 F s 184 -1.975142 7 C s 97 1.781375 4 C s 273 1.609508 10 C py 359 -1.428688 13 C px Vector 252 Occ=0.000000D+00 E= 2.041927D+00 MO Center= 3.6D-01, 7.4D-02, 6.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.101041 4 C s 184 -4.636798 7 C s 358 -3.231260 13 C s 97 3.087569 4 C s 39 -2.678774 2 C s 271 2.455449 10 C s 43 -2.276185 2 C s 275 -1.949779 10 C s 188 -1.925421 7 C s 360 1.707351 13 C py Vector 253 Occ=0.000000D+00 E= 2.055421D+00 MO Center= -1.4D-02, 1.1D-03, -2.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.690712 7 C s 43 -3.848852 2 C s 362 -3.453081 13 C s 39 3.146134 2 C s 275 3.070435 10 C s 271 2.180506 10 C s 101 2.168087 4 C s 333 -1.929526 12 F s 358 1.749956 13 C s 217 -1.719655 8 F s Vector 254 Occ=0.000000D+00 E= 2.065097D+00 MO Center= -1.3D-01, -2.3D-01, -5.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.001559 4 C s 101 4.536206 4 C s 275 -4.526825 10 C s 39 -2.691760 2 C s 43 -2.332424 2 C s 271 -2.057966 10 C s 362 1.859330 13 C s 93 -1.413102 4 C s 358 1.389702 13 C s 130 -1.303731 5 F s Vector 255 Occ=0.000000D+00 E= 2.069518D+00 MO Center= -1.5D-01, -4.0D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.483874 4 C s 358 4.976506 13 C s 39 4.472988 2 C s 362 -3.824049 13 C s 184 -2.782907 7 C s 275 2.375025 10 C s 274 -2.296944 10 C pz 271 -2.186219 10 C s 43 -1.745605 2 C s 35 -1.526359 2 C s Vector 256 Occ=0.000000D+00 E= 2.084804D+00 MO Center= 3.8D-01, 2.9D-01, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.680114 4 C s 43 3.559116 2 C s 101 -2.910868 4 C s 358 -2.409451 13 C s 271 1.753836 10 C s 14 -1.742615 1 F s 275 -1.695310 10 C s 159 1.600836 6 F s 242 1.581186 9 F s 99 1.414393 4 C py Vector 257 Occ=0.000000D+00 E= 2.096834D+00 MO Center= 1.7D-01, -3.3D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.695988 7 C s 39 -5.997416 2 C s 184 5.805124 7 C s 362 -2.776659 13 C s 43 -2.223588 2 C s 246 -2.022628 9 F s 35 1.782339 2 C s 358 -1.747608 13 C s 126 -1.449054 5 F s 278 1.440488 10 C pz Vector 258 Occ=0.000000D+00 E= 2.101629D+00 MO Center= 2.2D-01, 1.5D-01, -1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.623814 10 C s 97 4.225171 4 C s 101 -4.207621 4 C s 271 -2.613763 10 C s 189 -2.243389 7 C px 358 2.139407 13 C s 185 2.034312 7 C px 102 -1.716416 4 C px 213 -1.634842 8 F s 273 1.400394 10 C py Vector 259 Occ=0.000000D+00 E= 2.113769D+00 MO Center= -1.6D-01, 9.9D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.661177 10 C s 188 -6.593216 7 C s 275 5.232633 10 C s 101 3.147929 4 C s 39 -2.896710 2 C s 333 -1.993495 12 F s 99 1.929308 4 C py 213 -1.885426 8 F s 267 -1.762327 10 C s 97 1.710694 4 C s Vector 260 Occ=0.000000D+00 E= 2.116076D+00 MO Center= 1.3D-01, -1.2D-01, 1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.614796 7 C s 101 -3.911796 4 C s 97 -2.503673 4 C s 275 -2.434596 10 C s 39 -1.621757 2 C s 271 -1.540308 10 C s 358 1.290260 13 C s 102 -1.182650 4 C px 274 -1.157127 10 C pz 278 1.085109 10 C pz Vector 261 Occ=0.000000D+00 E= 2.132190D+00 MO Center= -2.5D-01, -1.9D-01, -6.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.309710 7 C s 97 -3.891198 4 C s 358 -3.362481 13 C s 101 3.047264 4 C s 39 -2.043182 2 C s 43 -1.896669 2 C s 180 -1.718926 7 C s 246 -1.519448 9 F s 360 -1.442967 13 C py 217 -1.434774 8 F s Vector 262 Occ=0.000000D+00 E= 2.152968D+00 MO Center= 1.6D-01, 3.0D-01, 1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.318849 13 C s 97 -6.112687 4 C s 184 -3.624408 7 C s 275 -2.934868 10 C s 274 -2.475717 10 C pz 354 -2.475211 13 C s 185 -2.460309 7 C px 100 -1.895908 4 C pz 362 1.894519 13 C s 361 -1.845607 13 C pz Vector 263 Occ=0.000000D+00 E= 2.180795D+00 MO Center= -6.5D-01, 3.5D-01, -7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.906821 7 C s 358 5.450095 13 C s 97 -4.963716 4 C s 271 -4.711103 10 C s 188 2.828102 7 C s 361 -1.825979 13 C pz 246 -1.609972 9 F s 98 -1.594111 4 C px 274 -1.521684 10 C pz 213 -1.498668 8 F s Vector 264 Occ=0.000000D+00 E= 2.198241D+00 MO Center= 4.3D-01, -5.0D-02, -1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.967792 10 C s 97 -4.923046 4 C s 39 4.398720 2 C s 358 -4.069333 13 C s 333 -2.897615 12 F s 267 -2.866069 10 C s 186 -2.681791 7 C py 188 2.139048 7 C s 273 2.135128 10 C py 329 -2.019390 12 F s Vector 265 Occ=0.000000D+00 E= 2.218156D+00 MO Center= -7.8D-01, 4.9D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.229434 4 C s 39 -4.146858 2 C s 188 4.024156 7 C s 101 3.376496 4 C s 362 -3.228955 13 C s 43 -3.055529 2 C s 93 -2.070939 4 C s 184 -2.048588 7 C s 130 -1.986708 5 F s 217 -1.821507 8 F s Vector 266 Occ=0.000000D+00 E= 2.234946D+00 MO Center= -2.7D-01, 5.0D-01, -3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.243368 10 C s 184 -4.461430 7 C s 39 -3.223633 2 C s 275 2.233944 10 C s 304 -2.168762 11 F s 358 2.062106 13 C s 42 -1.577495 2 C pz 267 -1.484612 10 C s 101 1.447315 4 C s 273 -1.424765 10 C py Vector 267 Occ=0.000000D+00 E= 2.282271D+00 MO Center= -1.5D-01, -4.2D-01, 6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.907742 7 C s 101 5.778810 4 C s 358 -5.492077 13 C s 180 -3.068097 7 C s 43 -2.851696 2 C s 217 -2.520121 8 F s 186 -2.440998 7 C py 213 -2.452592 8 F s 97 -2.219225 4 C s 271 2.162094 10 C s Vector 268 Occ=0.000000D+00 E= 2.284531D+00 MO Center= 2.7D-01, -2.5D-01, 1.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.930993 10 C s 184 -8.667406 7 C s 358 -5.094212 13 C s 275 -4.920557 10 C s 188 3.966165 7 C s 187 -2.879703 7 C pz 97 -2.821913 4 C s 267 -2.568490 10 C s 43 -2.225504 2 C s 272 -1.959866 10 C px Vector 269 Occ=0.000000D+00 E= 2.314013D+00 MO Center= 2.4D-01, 8.2D-02, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.750425 10 C s 184 4.550500 7 C s 275 3.523577 10 C s 39 -3.343983 2 C s 358 3.088790 13 C s 242 -2.924776 9 F s 187 -2.774672 7 C pz 246 -2.506983 9 F s 186 2.338602 7 C py 188 1.905852 7 C s Vector 270 Occ=0.000000D+00 E= 2.325469D+00 MO Center= -1.2D-01, -1.0D-01, -4.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.995694 7 C s 97 -4.622739 4 C s 39 -3.171537 2 C s 272 2.595009 10 C px 358 2.480204 13 C s 100 2.089134 4 C pz 180 -1.919173 7 C s 304 -1.735444 11 F s 273 -1.548294 10 C py 159 1.507528 6 F s Vector 271 Occ=0.000000D+00 E= 2.339179D+00 MO Center= 7.4D-02, 1.5D-01, -5.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.941304 4 C s 184 -9.324744 7 C s 188 6.727690 7 C s 101 -4.365732 4 C s 275 -3.719969 10 C s 93 -3.078350 4 C s 271 2.760163 10 C s 180 2.246605 7 C s 358 -2.167129 13 C s 186 -1.955795 7 C py Vector 272 Occ=0.000000D+00 E= 2.367160D+00 MO Center= 4.0D-01, -3.3D-01, 8.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.366277 10 C s 184 5.301000 7 C s 97 -3.902901 4 C s 358 -2.338326 13 C s 100 -2.228734 4 C pz 267 -1.863238 10 C s 101 -1.720636 4 C s 333 -1.657133 12 F s 359 1.613723 13 C px 126 1.584094 5 F s Vector 273 Occ=0.000000D+00 E= 2.408630D+00 MO Center= -1.9D-01, 2.0D-01, 8.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.057068 7 C s 101 -2.625400 4 C s 271 2.376664 10 C s 275 -1.873680 10 C s 100 -1.234731 4 C pz 290 -1.166480 10 C dzz 267 -1.039782 10 C s 43 1.026491 2 C s 329 -1.010222 12 F s 358 -1.009612 13 C s Vector 274 Occ=0.000000D+00 E= 2.431905D+00 MO Center= -4.8D-02, 1.2D-01, 3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.104113 10 C s 358 -5.591403 13 C s 184 -4.993889 7 C s 275 -2.556079 10 C s 272 -2.446644 10 C px 361 2.222271 13 C pz 267 -1.617762 10 C s 329 -1.619178 12 F s 101 -1.605324 4 C s 186 -1.597702 7 C py Vector 275 Occ=0.000000D+00 E= 2.440897D+00 MO Center= -2.3D-01, -2.5D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.453476 4 C s 184 3.213851 7 C s 271 2.185022 10 C s 43 -2.004764 2 C s 101 1.823401 4 C s 159 -1.812001 6 F s 155 -1.241864 6 F s 213 -1.247649 8 F s 246 -1.231616 9 F s 275 1.162975 10 C s Vector 276 Occ=0.000000D+00 E= 2.457934D+00 MO Center= -8.6D-01, 4.5D-01, -9.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.004460 10 C s 97 -2.905680 4 C s 188 2.185309 7 C s 184 -1.884626 7 C s 187 -1.742146 7 C pz 39 -1.623060 2 C s 273 -1.490681 10 C py 358 -1.407620 13 C s 185 -1.296293 7 C px 267 -1.049984 10 C s Vector 277 Occ=0.000000D+00 E= 2.502287D+00 MO Center= 9.0D-02, 1.7D-01, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.820911 13 C s 39 2.687212 2 C s 362 -2.462324 13 C s 184 -2.295901 7 C s 271 -2.296394 10 C s 275 1.979956 10 C s 274 -1.589783 10 C pz 186 -1.581114 7 C py 101 1.344163 4 C s 278 1.153605 10 C pz Vector 278 Occ=0.000000D+00 E= 2.518247D+00 MO Center= 3.4D-01, -1.4D-01, 3.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.276965 7 C s 97 3.231913 4 C s 275 2.426397 10 C s 43 -2.182358 2 C s 272 2.094256 10 C px 304 -2.064278 11 F s 98 1.891108 4 C px 39 -1.599897 2 C s 362 -1.581299 13 C s 246 -1.551651 9 F s Vector 279 Occ=0.000000D+00 E= 2.542877D+00 MO Center= -5.5D-01, 4.4D-01, 9.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.439118 7 C s 100 3.365054 4 C pz 42 2.777352 2 C pz 126 -2.568672 5 F s 14 -2.498119 1 F s 358 -2.431660 13 C s 43 2.403146 2 C s 188 -2.312762 7 C s 159 2.240115 6 F s 101 -2.218876 4 C s Vector 280 Occ=0.000000D+00 E= 2.554426D+00 MO Center= -2.7D-01, 2.2D-01, -4.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.765937 4 C s 184 5.057672 7 C s 358 -4.374439 13 C s 97 3.739327 4 C s 362 -3.696723 13 C s 275 3.459058 10 C s 43 -3.420313 2 C s 217 -2.797380 8 F s 271 2.722366 10 C s 213 -2.291969 8 F s Vector 281 Occ=0.000000D+00 E= 2.565626D+00 MO Center= -2.1D-01, 4.8D-01, -1.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.709214 4 C s 275 2.401025 10 C s 358 1.834295 13 C s 362 -1.721691 13 C s 42 1.662338 2 C pz 274 -1.443115 10 C pz 14 -1.366057 1 F s 273 1.372089 10 C py 72 1.343699 3 F s 246 -1.222533 9 F s Vector 282 Occ=0.000000D+00 E= 2.584093D+00 MO Center= 5.0D-01, -1.4D-01, 8.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.113615 7 C s 97 -5.095775 4 C s 271 4.133706 10 C s 360 2.858406 13 C py 387 2.553380 14 F s 329 -2.435644 12 F s 272 -2.387881 10 C px 358 -2.260445 13 C s 391 2.232281 14 F s 361 2.215297 13 C pz Vector 283 Occ=0.000000D+00 E= 2.606105D+00 MO Center= 4.5D-01, -2.4D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.263494 2 C s 359 4.011269 13 C px 184 -3.045175 7 C s 416 -2.945282 15 F s 445 2.665897 16 F s 275 2.378912 10 C s 420 -2.163726 15 F s 449 2.146162 16 F s 186 -1.909482 7 C py 374 1.887772 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.618523D+00 MO Center= 3.1D-01, -4.1D-01, 5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.636484 7 C s 271 -4.129571 10 C s 187 3.115418 7 C pz 275 -2.972249 10 C s 360 2.772903 13 C py 358 -2.664334 13 C s 188 2.360480 7 C s 100 2.254445 4 C pz 213 -2.226593 8 F s 391 2.232204 14 F s Vector 285 Occ=0.000000D+00 E= 2.641193D+00 MO Center= 5.8D-01, -6.7D-02, 3.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.304553 7 C s 39 -3.008955 2 C s 273 2.709899 10 C py 300 2.544312 11 F s 329 -2.115984 12 F s 360 -1.987192 13 C py 180 -1.857604 7 C s 271 -1.771056 10 C s 359 1.761975 13 C px 449 1.686064 16 F s Vector 286 Occ=0.000000D+00 E= 2.658638D+00 MO Center= -4.5D-01, 1.5D-01, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.972794 10 C s 100 -3.809097 4 C pz 97 -3.673704 4 C s 39 3.024702 2 C s 184 -2.600967 7 C s 126 2.411176 5 F s 186 -2.345203 7 C py 358 -2.203120 13 C s 272 -2.083710 10 C px 242 2.017333 9 F s Vector 287 Occ=0.000000D+00 E= 2.674874D+00 MO Center= 2.7D-01, -3.0D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.583102 4 C s 271 -6.539258 10 C s 275 -2.666390 10 C s 93 -2.520819 4 C s 186 2.020386 7 C py 416 -1.909196 15 F s 272 1.879830 10 C px 101 1.703392 4 C s 267 1.648850 10 C s 111 -1.497226 4 C dxx Vector 288 Occ=0.000000D+00 E= 2.685550D+00 MO Center= -7.3D-02, 7.5D-03, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.486485 7 C py 213 2.808947 8 F s 39 -2.661060 2 C s 100 2.313407 4 C pz 242 -2.108215 9 F s 101 -1.993398 4 C s 155 1.959988 6 F s 35 1.748559 2 C s 217 1.645357 8 F s 201 -1.555536 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.698408D+00 MO Center= -5.7D-01, -1.4D-01, -5.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.885742 6 F s 97 2.839622 4 C s 100 2.534313 4 C pz 93 -2.342787 4 C s 184 -2.256362 7 C s 186 -2.244670 7 C py 116 -2.056129 4 C dzz 98 1.716574 4 C px 101 1.722186 4 C s 99 1.442140 4 C py Vector 290 Occ=0.000000D+00 E= 2.724821D+00 MO Center= 3.3D-01, -4.8D-02, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.501219 7 C s 97 -4.679299 4 C s 358 -3.137706 13 C s 188 -3.108425 7 C s 271 2.377079 10 C s 273 -2.173019 10 C py 362 2.158842 13 C s 361 2.092271 13 C pz 300 -1.916754 11 F s 329 1.798345 12 F s Vector 291 Occ=0.000000D+00 E= 2.735439D+00 MO Center= 2.5D-01, 6.4D-02, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.917007 7 C s 271 -5.626751 10 C s 187 3.080125 7 C pz 97 -3.058206 4 C s 188 -2.766821 7 C s 180 -2.371249 7 C s 273 2.324372 10 C py 242 2.235438 9 F s 126 -2.101513 5 F s 288 2.026167 10 C dyy Vector 292 Occ=0.000000D+00 E= 2.792629D+00 MO Center= -6.4D-01, 4.2D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.613357 4 C s 39 -6.143306 2 C s 101 -5.366931 4 C s 184 -3.979124 7 C s 185 2.810938 7 C px 99 2.699461 4 C py 466 2.677020 17 H s 43 2.488066 2 C s 275 2.329924 10 C s 41 1.980054 2 C py Vector 293 Occ=0.000000D+00 E= 2.813671D+00 MO Center= -5.3D-01, 4.9D-01, -1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.277142 10 C s 358 -5.062565 13 C s 101 4.813546 4 C s 39 4.519863 2 C s 275 -4.036896 10 C s 267 -2.895965 10 C s 466 -2.485965 17 H s 272 -2.425388 10 C px 43 -2.160881 2 C s 57 -2.120081 2 C dyz Vector 294 Occ=0.000000D+00 E= 2.826204D+00 MO Center= -7.0D-01, 1.1D-01, -6.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.069801 10 C s 101 3.572366 4 C s 39 3.232299 2 C s 466 -2.673924 17 H s 43 -2.009509 2 C s 184 -1.986810 7 C s 187 -1.950231 7 C pz 242 -1.652644 9 F s 57 1.643928 2 C dyz 274 -1.554868 10 C pz Vector 295 Occ=0.000000D+00 E= 2.909110D+00 MO Center= 1.8D-01, -1.1D-01, 3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.582444 10 C s 271 -4.925480 10 C s 358 4.436207 13 C s 362 -2.811069 13 C s 185 2.559176 7 C px 184 2.456104 7 C s 354 -2.407384 13 C s 97 2.084497 4 C s 101 -2.059726 4 C s 466 -2.038702 17 H s Vector 296 Occ=0.000000D+00 E= 2.938416D+00 MO Center= 4.6D-02, 1.3D-01, -1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.478129 17 H s 271 -2.436209 10 C s 242 2.400278 9 F s 286 2.198779 10 C dxy 43 1.907152 2 C s 416 1.650943 15 F s 187 1.566555 7 C pz 97 1.552443 4 C s 186 -1.508650 7 C py 35 1.420205 2 C s Vector 297 Occ=0.000000D+00 E= 2.979983D+00 MO Center= -1.4D+00, 4.5D-01, -7.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.358351 4 C s 101 3.584184 4 C s 275 -3.108069 10 C s 43 -2.674411 2 C s 466 -2.493808 17 H s 40 -2.480197 2 C px 358 -2.095393 13 C s 362 2.011939 13 C s 39 -1.948911 2 C s 116 -1.604139 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.995232D+00 MO Center= -6.9D-01, -3.6D-02, -7.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.130425 4 C s 39 -3.488997 2 C s 184 -3.178321 7 C s 99 2.636894 4 C py 112 -2.532872 4 C dxy 213 -2.065073 8 F s 199 -2.047831 7 C dxy 186 -1.957040 7 C py 273 -1.688685 10 C py 333 1.614782 12 F s Vector 299 Occ=0.000000D+00 E= 3.046146D+00 MO Center= -6.6D-02, -1.8D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.902685 7 C s 271 -3.619458 10 C s 272 2.377321 10 C px 186 2.265521 7 C py 113 2.216327 4 C dxz 187 2.185809 7 C pz 200 1.937202 7 C dxz 300 -1.756633 11 F s 466 -1.692260 17 H s 100 -1.681616 4 C pz Vector 300 Occ=0.000000D+00 E= 3.110109D+00 MO Center= 2.9D-01, -1.0D-01, 1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.277676 4 C s 184 -3.216464 7 C s 188 2.641208 7 C s 43 -2.537627 2 C s 213 -2.014914 8 F s 274 -2.016490 10 C pz 362 -1.809849 13 C s 98 1.637910 4 C px 201 1.614234 7 C dyy 358 1.584730 13 C s Vector 301 Occ=0.000000D+00 E= 3.130731D+00 MO Center= 2.0D-01, -7.5D-02, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.509242 7 C s 39 3.193565 2 C s 188 -2.679168 7 C s 271 -2.360413 10 C s 287 -1.959947 10 C dxz 373 1.950589 13 C dxy 272 1.708799 10 C px 275 1.605010 10 C s 97 -1.512226 4 C s 300 -1.484425 11 F s Vector 302 Occ=0.000000D+00 E= 3.148024D+00 MO Center= 6.1D-01, -1.8D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.111569 12 F s 273 1.998472 10 C py 376 -1.969815 13 C dyz 288 1.594065 10 C dyy 362 1.496768 13 C s 289 -1.310882 10 C dyz 372 1.183299 13 C dxx 333 -1.176302 12 F s 331 1.130254 12 F py 43 -1.099092 2 C s Vector 303 Occ=0.000000D+00 E= 3.237263D+00 MO Center= 2.0D-02, -6.9D-02, 3.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.433634 10 C s 188 2.604083 7 C s 329 2.105289 12 F s 416 1.945838 15 F s 126 -1.923834 5 F s 445 1.807252 16 F s 185 -1.758825 7 C px 99 -1.661272 4 C py 362 -1.622234 13 C s 267 -1.592727 10 C s Vector 304 Occ=0.000000D+00 E= 3.309126D+00 MO Center= -5.6D-01, 8.5D-02, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.845437 7 C s 242 -2.085089 9 F s 39 1.892370 2 C s 97 1.885646 4 C s 101 -1.889898 4 C s 275 -1.626144 10 C s 184 -1.480420 7 C s 466 1.473963 17 H s 99 -1.243085 4 C py 246 -1.214858 9 F s Vector 305 Occ=0.000000D+00 E= 3.331343D+00 MO Center= -8.2D-02, -5.5D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.154527 11 F s 155 1.104952 6 F s 100 1.034869 4 C pz 272 -0.917677 10 C px 112 -0.853208 4 C dxy 159 0.855933 6 F s 35 -0.823315 2 C s 113 -0.757411 4 C dxz 99 0.736710 4 C py 304 0.739825 11 F s Vector 306 Occ=0.000000D+00 E= 3.349565D+00 MO Center= -1.2D+00, 5.9D-01, -8.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.208538 2 C dyz 100 1.693283 4 C pz 38 1.629233 2 C pz 68 1.515517 3 F s 42 1.300171 2 C pz 155 1.287289 6 F s 55 1.275953 2 C dxz 188 -1.255468 7 C s 10 -1.113315 1 F s 362 1.105126 13 C s Vector 307 Occ=0.000000D+00 E= 3.364808D+00 MO Center= -2.3D-02, 1.1D-01, -1.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.578226 7 C s 101 -2.661786 4 C s 39 2.249920 2 C s 185 1.357279 7 C px 41 -1.328233 2 C py 387 -1.323194 14 F s 213 -1.303492 8 F s 300 -1.203870 11 F s 98 1.195119 4 C px 275 1.145061 10 C s Vector 308 Occ=0.000000D+00 E= 3.385668D+00 MO Center= 1.3D-01, 1.7D-01, 3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.316993 2 C s 188 2.237904 7 C s 101 -2.216910 4 C s 300 -1.825236 11 F s 272 1.685445 10 C px 466 1.410605 17 H s 360 1.285149 13 C py 275 1.272160 10 C s 41 -1.233873 2 C py 155 1.120342 6 F s Vector 309 Occ=0.000000D+00 E= 3.406464D+00 MO Center= 6.2D-02, -8.3D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.221027 7 C s 275 2.227810 10 C s 271 -2.024122 10 C s 359 -1.911890 13 C px 416 1.800754 15 F s 272 1.469646 10 C px 374 -1.441828 13 C dxz 187 1.434385 7 C pz 186 1.252244 7 C py 466 1.159827 17 H s Vector 310 Occ=0.000000D+00 E= 3.427243D+00 MO Center= 1.2D-01, -1.6D-02, 3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.557668 4 C s 358 2.497969 13 C s 39 -1.919442 2 C s 466 -1.886149 17 H s 242 -1.580374 9 F s 387 -1.535357 14 F s 35 1.513841 2 C s 374 -1.507729 13 C dxz 361 -1.492482 13 C pz 53 1.348747 2 C dxx Vector 311 Occ=0.000000D+00 E= 3.457138D+00 MO Center= -2.1D-01, 1.0D-01, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.614449 4 C s 98 -1.880513 4 C px 126 -1.761496 5 F s 213 -1.662209 8 F s 274 -1.603209 10 C pz 116 1.526565 4 C dzz 155 -1.521997 6 F s 41 1.513723 2 C py 329 -1.472183 12 F s 416 -1.394622 15 F s Vector 312 Occ=0.000000D+00 E= 3.460559D+00 MO Center= -1.3D+00, 6.4D-01, -7.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.715298 17 H s 188 2.672830 7 C s 97 1.784024 4 C s 40 -1.753429 2 C px 43 -1.658551 2 C s 55 1.618023 2 C dxz 41 -1.386256 2 C py 98 1.364924 4 C px 35 1.324643 2 C s 53 1.247589 2 C dxx Vector 313 Occ=0.000000D+00 E= 3.467590D+00 MO Center= -5.6D-01, 3.6D-01, -5.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.342694 13 C s 275 2.110932 10 C s 55 1.746629 2 C dxz 376 1.685807 13 C dyz 101 -1.555223 4 C s 42 1.499536 2 C pz 100 -1.426156 4 C pz 188 -1.253907 7 C s 374 -1.228546 13 C dxz 43 1.162650 2 C s Vector 314 Occ=0.000000D+00 E= 3.483203D+00 MO Center= 8.9D-04, -2.6D-03, 4.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.271443 10 C s 373 2.587299 13 C dxy 445 2.320223 16 F s 155 1.905475 6 F s 101 -1.863834 4 C s 360 -1.610293 13 C py 115 -1.563775 4 C dyz 376 -1.428474 13 C dyz 362 -1.383683 13 C s 93 -1.348306 4 C s Vector 315 Occ=0.000000D+00 E= 3.521505D+00 MO Center= 2.0D-01, -4.6D-02, 6.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.341462 7 C s 101 -3.898687 4 C s 376 -2.707619 13 C dyz 273 -1.832507 10 C py 113 1.681373 4 C dxz 100 -1.645801 4 C pz 300 -1.454779 11 F s 358 1.416830 13 C s 184 1.341566 7 C s 304 -1.194586 11 F s Vector 316 Occ=0.000000D+00 E= 3.535597D+00 MO Center= 4.7D-01, -2.3D-01, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.602272 13 C dxz 275 -1.965396 10 C s 361 1.913462 13 C pz 362 1.900007 13 C s 360 -1.562798 13 C py 267 1.543650 10 C s 376 1.340017 13 C dyz 290 1.265148 10 C dzz 274 1.247503 10 C pz 271 -1.204621 10 C s Vector 317 Occ=0.000000D+00 E= 3.558861D+00 MO Center= 3.4D-01, -1.2D-01, 6.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.955108 7 C s 358 4.773791 13 C s 361 -4.304223 13 C pz 275 -4.269317 10 C s 274 -3.546980 10 C pz 271 -3.084265 10 C s 272 1.887780 10 C px 101 -1.869306 4 C s 99 1.856998 4 C py 287 1.763650 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.572347D+00 MO Center= -1.1D+00, 5.2D-01, -7.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.079684 4 C s 188 -5.706332 7 C s 99 3.324064 4 C py 54 2.910221 2 C dxy 41 2.468693 2 C py 275 2.475956 10 C s 39 -2.335087 2 C s 43 -2.064722 2 C s 187 -1.330936 7 C pz 114 1.316011 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617228D+00 MO Center= -1.0D-01, -9.4D-02, -4.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.515081 10 C s 185 3.207796 7 C px 98 2.690500 4 C px 187 2.683903 7 C pz 272 2.325758 10 C px 97 1.906271 4 C s 111 1.812297 4 C dxx 275 -1.719520 10 C s 100 1.703798 4 C pz 181 1.514931 7 C px Vector 320 Occ=0.000000D+00 E= 3.633738D+00 MO Center= 7.5D-02, -1.9D-01, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.794473 2 C s 188 2.727189 7 C s 112 -1.756214 4 C dxy 185 1.717486 7 C px 272 1.689162 10 C px 329 1.603069 12 F s 273 -1.549252 10 C py 274 1.534771 10 C pz 300 -1.452896 11 F s 202 1.402674 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.662814D+00 MO Center= -1.4D-01, -1.0D-01, -4.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.290329 4 C s 184 -4.673355 7 C s 43 -4.353113 2 C s 98 3.573957 4 C px 188 -2.680538 7 C s 274 -2.548470 10 C pz 186 -2.519438 7 C py 112 2.300632 4 C dxy 39 2.260954 2 C s 287 2.230500 10 C dxz Vector 322 Occ=0.000000D+00 E= 3.672265D+00 MO Center= -6.1D-01, 4.7D-01, -4.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.402430 2 C s 40 2.713855 2 C px 466 2.467144 17 H s 36 2.001575 2 C px 184 -1.892078 7 C s 10 -1.845969 1 F s 329 1.800591 12 F s 99 -1.623613 4 C py 68 -1.481829 3 F s 200 1.478427 7 C dxz Vector 323 Occ=0.000000D+00 E= 3.682207D+00 MO Center= -2.7D-01, -1.6D-01, -6.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.726641 7 C s 115 -2.154528 4 C dyz 126 -1.675453 5 F s 274 1.570995 10 C pz 187 1.518018 7 C pz 202 1.423703 7 C dyz 101 -1.360526 4 C s 10 -1.286213 1 F s 199 -1.264236 7 C dxy 287 -1.264760 10 C dxz Vector 324 Occ=0.000000D+00 E= 3.700661D+00 MO Center= -3.2D-02, 5.1D-02, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.605621 4 C s 275 -4.345751 10 C s 43 -3.206413 2 C s 112 2.594614 4 C dxy 97 2.080835 4 C s 271 -1.895022 10 C s 286 -1.892542 10 C dxy 272 1.815070 10 C px 362 1.776443 13 C s 186 -1.623715 7 C py Vector 325 Occ=0.000000D+00 E= 3.701171D+00 MO Center= 1.6D-01, -7.3D-02, -1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.825410 4 C s 289 -2.960772 10 C dyz 275 -2.781015 10 C s 185 -2.592161 7 C px 115 2.512453 4 C dyz 97 -1.891957 4 C s 287 1.833859 10 C dxz 98 -1.659810 4 C px 198 1.649831 7 C dxx 271 1.564900 10 C s Vector 326 Occ=0.000000D+00 E= 3.721020D+00 MO Center= -2.3D-01, -7.6D-02, -4.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.273732 7 C s 113 -3.584269 4 C dxz 184 3.036018 7 C s 202 2.363845 7 C dyz 200 -1.794332 7 C dxz 289 1.785026 10 C dyz 101 -1.488043 4 C s 187 1.415428 7 C pz 286 1.411880 10 C dxy 126 -1.398031 5 F s Vector 327 Occ=0.000000D+00 E= 3.787321D+00 MO Center= 1.6D-01, -1.6D-01, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.730843 7 C s 275 -5.433344 10 C s 199 -2.877226 7 C dxy 198 -2.517151 7 C dxx 290 2.256003 10 C dzz 112 -2.224585 4 C dxy 300 -2.227071 11 F s 200 -1.967957 7 C dxz 115 1.949609 4 C dyz 329 1.925238 12 F s Vector 328 Occ=0.000000D+00 E= 3.823389D+00 MO Center= -3.9D-02, -6.3D-02, -5.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -3.951108 9 F s 213 3.896731 8 F s 186 2.990547 7 C py 200 -2.577571 7 C dxz 466 2.174604 17 H s 101 -2.145631 4 C s 182 2.132964 7 C py 188 1.932462 7 C s 68 -1.908751 3 F s 201 -1.899722 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.888011D+00 MO Center= -1.2D-01, 2.1D-02, -4.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.592874 2 C s 466 2.408139 17 H s 40 2.210623 2 C px 358 -1.970316 13 C s 242 1.861430 9 F s 185 -1.765511 7 C px 329 -1.741924 12 F s 36 1.723071 2 C px 99 -1.730204 4 C py 274 1.705124 10 C pz Vector 330 Occ=0.000000D+00 E= 3.944253D+00 MO Center= -5.9D-01, 2.6D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -3.364573 13 C s 275 3.145943 10 C s 188 3.018682 7 C s 43 -2.847591 2 C s 416 -2.569819 15 F s 466 -2.455557 17 H s 445 2.360945 16 F s 155 -2.343356 6 F s 359 2.264641 13 C px 200 -2.143087 7 C dxz Vector 331 Occ=0.000000D+00 E= 4.000503D+00 MO Center= -1.2D+00, 1.1D+00, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.124137 3 F s 10 -3.850248 1 F s 275 -3.634313 10 C s 14 2.456078 1 F s 72 -2.390557 3 F s 362 2.264982 13 C s 416 2.175265 15 F s 387 -2.115947 14 F s 329 -2.048206 12 F s 184 -1.934432 7 C s Vector 332 Occ=0.000000D+00 E= 4.033241D+00 MO Center= 9.2D-01, -2.1D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.300308 15 F s 387 -5.332774 14 F s 300 3.420171 11 F s 271 -3.025383 10 C s 101 2.712403 4 C s 360 -1.998374 13 C py 389 -1.860168 14 F py 68 -1.804060 3 F s 10 1.754472 1 F s 356 -1.696568 13 C py Vector 333 Occ=0.000000D+00 E= 4.048255D+00 MO Center= -1.8D+00, 8.0D-01, -5.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 3.148783 2 C pz 68 3.062237 3 F s 445 -2.902474 16 F s 10 -2.704804 1 F s 387 2.698899 14 F s 271 2.685285 10 C s 358 -2.235974 13 C s 101 -2.040953 4 C s 275 -1.843472 10 C s 416 1.680619 15 F s Vector 334 Occ=0.000000D+00 E= 4.048528D+00 MO Center= -4.0D-01, 3.7D-02, 8.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 5.720482 16 F s 387 -4.378373 14 F s 10 -2.651055 1 F s 416 -2.517101 15 F s 43 -1.719590 2 C s 42 1.567168 2 C pz 184 1.495509 7 C s 356 -1.494169 13 C py 97 -1.443084 4 C s 446 1.381325 16 F px Vector 335 Occ=0.000000D+00 E= 4.096649D+00 MO Center= -6.2D-01, -2.6D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.594728 10 C s 155 -4.811502 6 F s 213 -3.942199 8 F s 362 -3.932441 13 C s 126 3.451246 5 F s 188 -3.240061 7 C s 97 3.191756 4 C s 329 2.751141 12 F s 242 2.530065 9 F s 271 -2.320788 10 C s Vector 336 Occ=0.000000D+00 E= 4.120803D+00 MO Center= -4.2D-01, 4.0D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.420714 4 C s 188 -5.389072 7 C s 242 -4.577621 9 F s 275 4.391742 10 C s 43 -4.285705 2 C s 126 3.869209 5 F s 97 -3.590112 4 C s 68 -3.452506 3 F s 10 -3.209713 1 F s 329 2.853422 12 F s Vector 337 Occ=0.000000D+00 E= 4.128573D+00 MO Center= -1.5D+00, 4.7D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.909126 2 C s 184 3.497195 7 C s 155 -1.871233 6 F s 199 -1.838949 7 C dxy 387 -1.741129 14 F s 97 -1.592013 4 C s 35 -1.551328 2 C s 53 -1.514387 2 C dxx 112 -1.394667 4 C dxy 40 1.354572 2 C px Vector 338 Occ=0.000000D+00 E= 4.150528D+00 MO Center= 7.5D-01, -1.9D-01, 6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.833552 11 F s 188 4.405478 7 C s 358 -3.960497 13 C s 416 3.959666 15 F s 275 -3.702760 10 C s 271 3.664015 10 C s 155 -2.817807 6 F s 213 2.810956 8 F s 445 2.747641 16 F s 101 -2.328418 4 C s Vector 339 Occ=0.000000D+00 E= 4.198576D+00 MO Center= 2.1D-01, -2.4D-01, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.410571 4 C s 300 -5.586845 11 F s 155 5.486305 6 F s 387 -3.850456 14 F s 275 -3.403609 10 C s 329 2.861109 12 F s 68 2.617557 3 F s 272 2.223656 10 C px 100 2.202382 4 C pz 43 -2.119421 2 C s Vector 340 Occ=0.000000D+00 E= 4.217385D+00 MO Center= 3.8D-01, -2.7D-01, 3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.827320 8 F s 242 -4.160154 9 F s 358 3.983144 13 C s 445 -3.595198 16 F s 387 -2.889274 14 F s 10 2.680436 1 F s 97 2.505269 4 C s 43 2.449314 2 C s 362 -2.035478 13 C s 416 -2.024992 15 F s Vector 341 Occ=0.000000D+00 E= 4.245632D+00 MO Center= 5.1D-01, 3.2D-01, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.982845 10 C s 329 -4.962948 12 F s 68 -4.035288 3 F s 39 3.643006 2 C s 300 -3.571782 11 F s 10 -3.473680 1 F s 213 -2.696265 8 F s 362 2.685294 13 C s 275 -2.668259 10 C s 155 -2.416428 6 F s Vector 342 Occ=0.000000D+00 E= 4.277601D+00 MO Center= 2.3D-01, -6.5D-02, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.283228 7 C s 101 -3.833028 4 C s 445 3.431848 16 F s 213 -2.968812 8 F s 362 2.521999 13 C s 275 -2.466540 10 C s 188 2.428521 7 C s 387 2.290454 14 F s 43 2.084707 2 C s 68 1.984967 3 F s Vector 343 Occ=0.000000D+00 E= 4.288647D+00 MO Center= -4.0D-02, -2.3D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.137549 4 C s 184 -4.411762 7 C s 97 3.327834 4 C s 329 3.303684 12 F s 43 -2.806907 2 C s 188 -2.448567 7 C s 126 -2.270057 5 F s 271 -2.129646 10 C s 10 -2.001157 1 F s 242 2.000168 9 F s Vector 344 Occ=0.000000D+00 E= 4.305378D+00 MO Center= -5.5D-01, -4.1D-01, -3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.666009 4 C s 126 7.137435 5 F s 97 -6.383743 4 C s 43 -4.426418 2 C s 329 -4.303693 12 F s 155 4.252864 6 F s 271 4.198479 10 C s 275 -3.595890 10 C s 213 3.473942 8 F s 184 -3.292192 7 C s Vector 345 Occ=0.000000D+00 E= 4.323636D+00 MO Center= 6.3D-01, -7.6D-02, -2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.125706 7 C s 184 -7.486091 7 C s 242 6.631547 9 F s 101 -3.326404 4 C s 43 -2.967467 2 C s 275 2.767493 10 C s 213 2.751555 8 F s 300 2.426876 11 F s 329 2.414224 12 F s 362 -2.351821 13 C s Vector 346 Occ=0.000000D+00 E= 4.326823D+00 MO Center= -5.4D-01, 4.2D-01, 4.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.668868 10 C s 188 -11.007195 7 C s 101 4.411609 4 C s 362 -4.413475 13 C s 445 3.146632 16 F s 10 2.824300 1 F s 276 -2.144430 10 C px 449 -1.966658 16 F s 191 -1.904117 7 C pz 184 1.546425 7 C s Vector 347 Occ=0.000000D+00 E= 4.358175D+00 MO Center= -2.3D-01, -2.5D-02, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.257343 4 C s 275 -10.360052 10 C s 43 -7.907132 2 C s 362 7.460735 13 C s 188 -6.786395 7 C s 300 -3.589076 11 F s 155 3.401943 6 F s 126 2.859639 5 F s 103 2.802319 4 C py 159 -2.546313 6 F s Vector 348 Occ=0.000000D+00 E= 4.369932D+00 MO Center= 8.3D-01, -6.7D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.411257 7 C s 275 -17.086090 10 C s 101 -8.156213 4 C s 213 4.619889 8 F s 362 3.705183 13 C s 191 3.358261 7 C pz 217 -3.172141 8 F s 242 3.041215 9 F s 276 2.502789 10 C px 300 -2.422930 11 F s Vector 349 Occ=0.000000D+00 E= 4.379082D+00 MO Center= 3.5D-01, -1.6D-01, 2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.241776 13 C s 188 -4.167955 7 C s 213 3.272299 8 F s 242 -3.187529 9 F s 184 -2.831237 7 C s 445 2.609372 16 F s 449 -2.288604 16 F s 97 2.187280 4 C s 278 -2.082917 10 C pz 246 2.065304 9 F s Vector 350 Occ=0.000000D+00 E= 4.403162D+00 MO Center= 2.1D-02, -6.0D-02, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.813263 10 C s 362 -5.295709 13 C s 188 4.161793 7 C s 242 -3.393731 9 F s 43 -2.942023 2 C s 358 -2.890354 13 C s 184 2.677689 7 C s 217 -2.544514 8 F s 97 2.350704 4 C s 126 -2.115728 5 F s Vector 351 Occ=0.000000D+00 E= 4.421239D+00 MO Center= -4.3D-01, 2.8D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.553413 4 C s 43 -5.756929 2 C s 275 -5.761079 10 C s 97 3.719941 4 C s 329 -3.020549 12 F s 39 -2.590321 2 C s 126 2.360102 5 F s 188 2.361366 7 C s 130 -2.319335 5 F s 213 -2.306786 8 F s Vector 352 Occ=0.000000D+00 E= 4.427977D+00 MO Center= -2.4D-01, 6.1D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.288308 10 C s 101 5.983496 4 C s 126 5.304607 5 F s 329 4.569159 12 F s 362 -4.536992 13 C s 43 -4.425279 2 C s 333 -3.650180 12 F s 130 -3.534288 5 F s 184 -3.064435 7 C s 242 2.322986 9 F s Vector 353 Occ=0.000000D+00 E= 4.476254D+00 MO Center= -2.8D-01, 1.7D-02, -6.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.154302 2 C s 101 -2.006510 4 C s 184 -2.011407 7 C s 97 1.986041 4 C s 213 1.901463 8 F s 181 -1.677571 7 C px 358 -1.662225 13 C s 94 -1.569878 4 C px 39 1.557965 2 C s 362 -1.511910 13 C s Vector 354 Occ=0.000000D+00 E= 4.862361D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.558746 4 C s 43 -5.677329 2 C s 188 -2.128579 7 C s 275 -1.552562 10 C s 184 1.539632 7 C s 36 -1.424111 2 C px 103 1.399840 4 C py 467 1.338697 17 H s 469 -1.206131 17 H px 97 -1.102816 4 C s Vector 355 Occ=0.000000D+00 E= 6.285656D+00 MO Center= 1.2D+00, -6.8D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.766792 7 C s 101 -2.952755 4 C s 278 1.854358 10 C pz 362 -1.732690 13 C s 43 1.616507 2 C s 271 1.075041 10 C s 190 0.949737 7 C py 275 -0.822559 10 C s 384 0.788571 14 F px 103 -0.767801 4 C py Vector 356 Occ=0.000000D+00 E= 6.316025D+00 MO Center= 4.9D-01, 1.5D-01, 1.2D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.102802 4 C s 97 1.646881 4 C s 43 -1.206381 2 C s 275 -1.168674 10 C s 414 1.010443 15 F py 410 -0.809365 15 F py 189 0.719610 7 C px 418 -0.714485 15 F py 39 -0.559231 2 C s 443 -0.541906 16 F py Vector 357 Occ=0.000000D+00 E= 6.323640D+00 MO Center= 3.1D-01, 2.6D-01, -4.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.135459 13 C s 43 1.038365 2 C s 188 -0.926927 7 C s 275 -0.736555 10 C s 271 0.728780 10 C s 101 -0.720952 4 C s 273 -0.675283 10 C py 65 0.670889 3 F px 242 -0.660843 9 F s 189 -0.646052 7 C px Vector 358 Occ=0.000000D+00 E= 6.326227D+00 MO Center= -4.6D-01, 4.7D-01, -4.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.318358 7 C s 43 3.064048 2 C s 39 2.569600 2 C s 362 1.156779 13 C s 103 -1.092886 4 C py 102 1.025782 4 C px 14 -0.781917 1 F s 45 -0.755983 2 C py 35 -0.736212 2 C s 97 -0.703367 4 C s Vector 359 Occ=0.000000D+00 E= 6.339093D+00 MO Center= -8.6D-02, -4.3D-01, 7.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.367146 7 C s 43 -1.582413 2 C s 362 -1.483995 13 C s 184 -1.001753 7 C s 97 -0.874325 4 C s 360 -0.769293 13 C py 386 0.741017 14 F pz 384 0.664135 14 F px 275 0.616513 10 C s 391 -0.608529 14 F s Vector 360 Occ=0.000000D+00 E= 6.344518D+00 MO Center= 8.2D-02, 4.2D-01, 4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.772566 7 C s 275 -2.581743 10 C s 39 -2.553010 2 C s 101 -2.564284 4 C s 102 -1.346351 4 C px 43 -1.217391 2 C s 97 1.020686 4 C s 278 0.738739 10 C pz 276 0.716081 10 C px 72 0.702694 3 F s Vector 361 Occ=0.000000D+00 E= 6.353554D+00 MO Center= 6.9D-02, 1.0D-01, 9.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.974265 10 C s 362 -3.375893 13 C s 101 2.951411 4 C s 188 -2.530720 7 C s 358 -2.059561 13 C s 184 1.538500 7 C s 43 -1.511010 2 C s 391 0.960821 14 F s 365 0.936990 13 C pz 449 0.915022 16 F s Vector 362 Occ=0.000000D+00 E= 6.364309D+00 MO Center= -8.6D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.770177 10 C s 101 -3.581353 4 C s 189 -2.811330 7 C px 97 1.720816 4 C s 278 -1.666150 10 C pz 191 -1.574911 7 C pz 39 -1.540091 2 C s 102 -1.466629 4 C px 43 -1.268563 2 C s 277 -0.919808 10 C py Vector 363 Occ=0.000000D+00 E= 6.384671D+00 MO Center= -1.8D-01, -6.6D-02, 1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.117991 4 C s 188 -3.933851 7 C s 275 2.095656 10 C s 362 -1.395342 13 C s 43 -1.371838 2 C s 358 1.377099 13 C s 102 1.246994 4 C px 97 -1.161491 4 C s 184 1.004513 7 C s 449 -0.993126 16 F s Vector 364 Occ=0.000000D+00 E= 6.393420D+00 MO Center= 6.2D-01, -1.4D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.339678 10 C s 362 -2.130067 13 C s 101 -2.015805 4 C s 188 -1.416944 7 C s 358 -1.275857 13 C s 189 -1.004677 7 C px 359 -0.900886 13 C px 191 -0.859944 7 C pz 39 0.829999 2 C s 391 0.787659 14 F s Vector 365 Occ=0.000000D+00 E= 6.401636D+00 MO Center= 4.3D-02, 1.7D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.830099 4 C s 188 -1.758660 7 C s 358 -1.583299 13 C s 189 1.361520 7 C px 275 -1.233735 10 C s 362 -1.038165 13 C s 102 1.012329 4 C px 333 0.825416 12 F s 360 -0.748102 13 C py 14 -0.689653 1 F s Vector 366 Occ=0.000000D+00 E= 6.402214D+00 MO Center= 2.3D-02, 4.9D-01, 5.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.152372 7 C s 101 2.883138 4 C s 358 2.478270 13 C s 275 2.382441 10 C s 39 1.604629 2 C s 271 -1.482852 10 C s 43 -1.375171 2 C s 278 -0.947590 10 C pz 103 0.740698 4 C py 354 -0.737605 13 C s Vector 367 Occ=0.000000D+00 E= 6.408715D+00 MO Center= 2.4D-01, 2.6D-02, -5.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.293136 13 C s 271 -1.875545 10 C s 275 1.776328 10 C s 188 -1.434672 7 C s 184 1.190895 7 C s 391 -1.044480 14 F s 101 0.791591 4 C s 272 0.792355 10 C px 360 -0.776407 13 C py 43 -0.674276 2 C s Vector 368 Occ=0.000000D+00 E= 6.419007D+00 MO Center= -7.6D-02, -3.1D-02, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.506698 7 C s 101 3.430773 4 C s 275 3.089110 10 C s 43 -1.278249 2 C s 358 1.153472 13 C s 102 1.135891 4 C px 273 -1.055638 10 C py 271 -1.047562 10 C s 184 -1.029352 7 C s 362 -1.025462 13 C s Vector 369 Occ=0.000000D+00 E= 6.423717D+00 MO Center= -4.5D-01, -3.2D-01, -6.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.232202 4 C s 43 -1.158757 2 C s 102 1.156340 4 C px 362 -1.013024 13 C s 188 -0.948558 7 C s 278 0.893901 10 C pz 130 -0.887306 5 F s 98 -0.861057 4 C px 99 -0.854202 4 C py 97 -0.836236 4 C s Vector 370 Occ=0.000000D+00 E= 6.433271D+00 MO Center= 2.2D-01, -2.7D-01, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.603710 7 C s 184 -2.060442 7 C s 362 -1.647685 13 C s 43 -1.452468 2 C s 101 1.410062 4 C s 130 -1.251719 5 F s 100 1.181127 4 C pz 333 -1.077956 12 F s 273 0.886141 10 C py 191 0.874453 7 C pz Vector 371 Occ=0.000000D+00 E= 6.441680D+00 MO Center= 6.9D-01, 1.7D-01, 2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.143343 4 C s 43 2.924375 2 C s 358 -2.288790 13 C s 97 2.251150 4 C s 188 1.715218 7 C s 275 -1.405855 10 C s 362 -1.386676 13 C s 333 1.269078 12 F s 278 1.240695 10 C pz 39 -1.084092 2 C s Vector 372 Occ=0.000000D+00 E= 6.453500D+00 MO Center= 2.2D-01, -6.2D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.521468 10 C s 188 -3.205145 7 C s 271 -2.483471 10 C s 362 -2.284721 13 C s 187 1.415334 7 C pz 272 1.068243 10 C px 246 1.055051 9 F s 217 1.042894 8 F s 186 1.036271 7 C py 191 -0.956740 7 C pz Vector 373 Occ=0.000000D+00 E= 6.464540D+00 MO Center= 5.9D-01, 9.2D-02, 3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.297688 13 C s 275 2.878126 10 C s 101 -1.801933 4 C s 272 1.699950 10 C px 39 -1.445758 2 C s 304 -1.056819 11 F s 391 -1.035432 14 F s 274 -0.961730 10 C pz 246 -0.924955 9 F s 184 0.916137 7 C s Vector 374 Occ=0.000000D+00 E= 6.507461D+00 MO Center= -8.7D-01, 3.2D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.155408 7 C s 101 6.841892 4 C s 184 3.417154 7 C s 275 3.128035 10 C s 39 2.197927 2 C s 43 -1.804950 2 C s 271 -1.747250 10 C s 99 -1.220178 4 C py 189 1.205936 7 C px 97 -1.060420 4 C s Vector 375 Occ=0.000000D+00 E= 6.517478D+00 MO Center= 4.6D-01, 4.8D-01, -2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.249364 4 C s 97 2.930677 4 C s 275 -2.714387 10 C s 188 2.329097 7 C s 271 2.293621 10 C s 43 -1.909150 2 C s 130 -1.806774 5 F s 217 -1.310925 8 F s 159 -1.272075 6 F s 186 -1.244529 7 C py Vector 376 Occ=0.000000D+00 E= 6.527636D+00 MO Center= 1.5D-01, -4.9D-01, -9.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.288494 4 C s 362 -1.745997 13 C s 185 1.642424 7 C px 275 1.618287 10 C s 188 1.521465 7 C s 304 -1.346195 11 F s 130 -1.294899 5 F s 246 -1.156076 9 F s 271 1.070928 10 C s 101 0.993102 4 C s Vector 377 Occ=0.000000D+00 E= 6.551255D+00 MO Center= 3.1D-01, -2.5D-01, -6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.635680 10 C s 362 -5.543174 13 C s 188 3.866526 7 C s 97 2.408160 4 C s 184 2.310412 7 C s 43 -2.272567 2 C s 101 2.119520 4 C s 217 -2.045422 8 F s 246 -1.835445 9 F s 278 1.805411 10 C pz Vector 378 Occ=0.000000D+00 E= 6.569828D+00 MO Center= -5.2D-02, 6.1D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.022543 10 C s 184 3.860422 7 C s 271 3.433779 10 C s 362 -3.306533 13 C s 97 -3.278855 4 C s 101 -2.838967 4 C s 39 -1.841884 2 C s 358 -1.788016 13 C s 189 -1.307714 7 C px 304 -1.257686 11 F s Vector 379 Occ=0.000000D+00 E= 6.580511D+00 MO Center= -4.5D-01, -5.7D-01, 2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.973519 10 C s 97 -1.909873 4 C s 43 -1.881431 2 C s 387 -1.722365 14 F s 272 1.466811 10 C px 188 -1.443330 7 C s 304 -1.436969 11 F s 101 1.416500 4 C s 39 1.311516 2 C s 359 -1.314143 13 C px Vector 380 Occ=0.000000D+00 E= 6.582867D+00 MO Center= 8.6D-01, -3.1D-01, -5.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.820553 7 C s 275 -7.909239 10 C s 184 4.445302 7 C s 101 -3.892218 4 C s 271 -3.673370 10 C s 362 2.732404 13 C s 97 -1.808973 4 C s 333 1.345176 12 F s 217 -1.327621 8 F s 246 -1.150840 9 F s Vector 381 Occ=0.000000D+00 E= 6.618799D+00 MO Center= -1.3D+00, 9.7D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.096970 4 C s 43 -5.563457 2 C s 39 -4.741985 2 C s 97 3.664088 4 C s 184 1.547521 7 C s 271 -1.524421 10 C s 103 1.500876 4 C py 358 1.406023 13 C s 246 -1.197810 9 F s 14 1.144640 1 F s Vector 382 Occ=0.000000D+00 E= 6.742093D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.296360 7 C s 275 -2.186767 10 C s 271 -1.525174 10 C s 97 1.481975 4 C s 101 1.416234 4 C s 184 1.288307 7 C s 43 -1.121549 2 C s 9 1.002318 1 F pz 39 -0.889767 2 C s 5 -0.744173 1 F pz Vector 383 Occ=0.000000D+00 E= 6.776863D+00 MO Center= 8.4D-01, -4.9D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.299452 4 C s 101 1.086934 4 C s 385 -1.036135 14 F py 381 0.767235 14 F py 360 0.751199 13 C py 273 -0.702893 10 C py 188 -0.695710 7 C s 327 0.673476 12 F py 391 0.633546 14 F s 356 -0.606994 13 C py Vector 384 Occ=0.000000D+00 E= 6.809556D+00 MO Center= 2.0D-01, -3.4D-01, 4.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.053217 7 C s 362 -0.738504 13 C s 100 0.721734 4 C pz 185 -0.698146 7 C px 275 0.666406 10 C s 442 -0.634764 16 F px 211 -0.595254 8 F py 290 0.585484 10 C dzz 297 -0.577337 11 F px 154 -0.536743 6 F pz Vector 385 Occ=0.000000D+00 E= 6.836995D+00 MO Center= 1.1D-01, -1.8D-01, 1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.691264 7 C s 184 1.675616 7 C s 101 -1.425369 4 C s 271 1.201710 10 C s 442 -0.939348 16 F px 97 -0.907101 4 C s 358 -0.852511 13 C s 186 -0.785020 7 C py 187 0.741321 7 C pz 355 -0.726214 13 C px Vector 386 Occ=0.000000D+00 E= 6.889373D+00 MO Center= 7.6D-02, -1.2D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.506060 7 C s 101 -2.871151 4 C s 275 -2.144771 10 C s 184 1.370639 7 C s 43 1.024664 2 C s 115 -0.837005 4 C dyz 186 0.704573 7 C py 274 0.702512 10 C pz 190 0.697258 7 C py 200 0.695806 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.938818D+00 MO Center= 7.3D-01, -3.8D-01, -1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.189401 10 C s 358 0.993397 13 C s 362 -0.982691 13 C s 188 -0.955628 7 C s 211 -0.868398 8 F py 97 -0.831256 4 C s 39 -0.825468 2 C s 288 -0.758562 10 C dyy 327 -0.758730 12 F py 99 -0.680799 4 C py Vector 388 Occ=0.000000D+00 E= 8.668253D+00 MO Center= 8.4D-01, -1.9D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.405500 13 C s 271 -10.422220 10 C s 184 3.494885 7 C s 354 3.068528 13 C s 372 -2.992619 13 C dxx 375 -2.980503 13 C dyy 377 -2.932741 13 C dzz 288 2.426542 10 C dyy 285 2.413672 10 C dxx 290 2.397588 10 C dzz Vector 389 Occ=0.000000D+00 E= 8.678139D+00 MO Center= -3.6D-02, -3.2D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.050910 7 C s 97 -8.863305 4 C s 358 -4.569457 13 C s 271 -3.591033 10 C s 180 2.798651 7 C s 203 -2.724584 7 C dzz 198 -2.689230 7 C dxx 201 -2.671926 7 C dyy 39 2.424930 2 C s 195 -2.189087 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700023D+00 MO Center= -1.2D+00, 6.7D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.697402 2 C s 97 -6.197286 4 C s 271 4.415104 10 C s 184 -4.157043 7 C s 35 3.471527 2 C s 53 -3.049122 2 C dxx 58 -2.900638 2 C dzz 56 -2.885013 2 C dyy 101 -2.575472 4 C s 47 -2.522689 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722824D+00 MO Center= -6.0D-01, 2.0D-01, -2.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.060202 4 C s 39 4.912596 2 C s 271 -4.849074 10 C s 358 -4.335235 13 C s 35 3.100647 2 C s 93 2.836906 4 C s 354 -2.176946 13 C s 114 -2.163300 4 C dyy 116 -2.140632 4 C dzz 101 -2.079741 4 C s Vector 392 Occ=0.000000D+00 E= 8.769637D+00 MO Center= 3.1D-01, -1.8D-01, -2.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.927503 7 C s 271 6.178631 10 C s 97 3.784847 4 C s 180 3.297887 7 C s 267 3.101836 10 C s 93 2.490183 4 C s 358 2.053951 13 C s 192 -1.967391 7 C dxx 198 -1.976904 7 C dxx 203 -1.964695 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984090D+00 MO Center= 3.2D-01, -3.5D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.693300 4 C s 271 1.367638 10 C s 188 -1.226003 7 C s 184 -1.203969 7 C s 275 1.034547 10 C s 39 -1.001382 2 C s 101 0.995438 4 C s 397 -0.949352 14 F dxz 457 0.826063 16 F dyz 428 -0.567639 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993542D+00 MO Center= 6.8D-01, -6.4D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.082661 10 C s 188 0.783691 7 C s 428 -0.740217 15 F dyz 97 0.700659 4 C s 184 -0.570848 7 C s 395 0.570695 14 F dxx 39 -0.538155 2 C s 400 -0.540209 14 F dzz 358 -0.452149 13 C s 251 -0.445693 9 F dxy Vector 395 Occ=0.000000D+00 E= 9.006774D+00 MO Center= 4.4D-01, 1.3D-01, 1.4D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.343308 7 C s 39 -1.163849 2 C s 184 0.994968 7 C s 358 0.907829 13 C s 425 -0.785541 15 F dxy 457 -0.678096 16 F dyz 101 -0.655632 4 C s 454 -0.618885 16 F dxy 14 0.546469 1 F s 426 0.532694 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.009254D+00 MO Center= -5.4D-01, -4.6D-01, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.929070 2 C s 97 -0.892448 4 C s 136 0.668001 5 F dxz 138 -0.605888 5 F dyz 188 0.588068 7 C s 167 -0.538018 6 F dyz 187 0.533611 7 C pz 251 0.480415 9 F dxy 254 0.476880 9 F dyz 184 0.458466 7 C s Vector 397 Occ=0.000000D+00 E= 9.012022D+00 MO Center= -3.7D-01, 4.5D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.223863 13 C s 271 -0.801876 10 C s 78 -0.754091 3 F dxz 457 -0.563619 16 F dyz 20 -0.508084 1 F dxz 97 0.434796 4 C s 77 -0.414462 3 F dxy 362 0.415957 13 C s 273 0.408352 10 C py 312 -0.407269 11 F dyz Vector 398 Occ=0.000000D+00 E= 9.021602D+00 MO Center= 1.2D+00, 3.0D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.307052 4 C s 312 -1.133381 11 F dyz 358 1.136774 13 C s 188 1.103644 7 C s 39 1.030453 2 C s 339 0.962706 12 F dxz 362 -0.921224 13 C s 275 0.804327 10 C s 318 0.552189 11 F dyz 130 -0.547912 5 F s Vector 399 Occ=0.000000D+00 E= 9.022425D+00 MO Center= 4.2D-01, -3.0D-01, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.776997 9 F dxy 275 -0.746907 10 C s 223 -0.739040 8 F dxz 101 -0.690697 4 C s 43 0.520073 2 C s 39 -0.503486 2 C s 271 -0.494716 10 C s 188 0.475351 7 C s 126 -0.433827 5 F s 78 0.425550 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.024619D+00 MO Center= -4.7D-02, -4.1D-01, -5.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.195387 13 C s 164 -0.649575 6 F dxy 101 0.635512 4 C s 165 0.558499 6 F dxz 184 -0.453139 7 C s 135 0.447368 5 F dxy 35 -0.433039 2 C s 223 -0.432953 8 F dxz 97 -0.412423 4 C s 136 0.371507 5 F dxz Vector 401 Occ=0.000000D+00 E= 9.066798D+00 MO Center= -6.1D-02, 5.2D-01, -4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -0.610149 10 C s 39 0.601485 2 C s 101 0.572211 4 C s 80 -0.544118 3 F dyz 362 -0.521100 13 C s 72 -0.463281 3 F s 77 -0.442553 3 F dxy 285 0.428284 10 C dxx 242 -0.425738 9 F s 275 0.426497 10 C s Vector 402 Occ=0.000000D+00 E= 9.083317D+00 MO Center= -5.4D-03, -3.1D-01, -5.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.236470 13 C s 275 0.930187 10 C s 271 -0.583789 10 C s 251 -0.561811 9 F dxy 135 0.505637 5 F dxy 329 0.456935 12 F s 223 0.453386 8 F dxz 164 -0.451085 6 F dxy 39 -0.444522 2 C s 187 -0.440421 7 C pz Vector 403 Occ=0.000000D+00 E= 9.086355D+00 MO Center= -6.8D-01, 7.8D-01, -9.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.357962 10 C s 271 1.187881 10 C s 77 0.848055 3 F dxy 101 0.796318 4 C s 43 -0.779070 2 C s 362 -0.742839 13 C s 19 -0.629440 1 F dxy 80 0.615658 3 F dyz 246 -0.569159 9 F s 184 0.542340 7 C s Vector 404 Occ=0.000000D+00 E= 9.101798D+00 MO Center= 2.7D-01, -6.1D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.930972 14 F dxy 397 0.820349 14 F dxz 180 0.535679 7 C s 425 -0.508666 15 F dxy 39 -0.482016 2 C s 428 -0.480750 15 F dyz 271 0.477156 10 C s 402 -0.474217 14 F dxy 403 -0.424010 14 F dxz 188 0.410021 7 C s Vector 405 Occ=0.000000D+00 E= 9.107797D+00 MO Center= 3.9D-01, 4.7D-02, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.366522 7 C s 39 -0.788483 2 C s 101 -0.729977 4 C s 180 0.682981 7 C s 275 0.657813 10 C s 455 0.642250 16 F dxz 425 0.589027 15 F dxy 362 -0.575687 13 C s 339 -0.527309 12 F dxz 397 0.485769 14 F dxz Vector 406 Occ=0.000000D+00 E= 9.115111D+00 MO Center= -6.4D-01, 3.8D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.380099 13 C s 97 -0.818906 4 C s 275 -0.793288 10 C s 19 0.746537 1 F dxy 184 0.595768 7 C s 180 -0.569591 7 C s 333 -0.525748 12 F s 43 0.483489 2 C s 185 -0.481225 7 C px 466 0.453733 17 H s Vector 407 Occ=0.000000D+00 E= 9.120124D+00 MO Center= -5.9D-01, 3.4D-01, -6.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.341954 4 C s 19 -1.011975 1 F dxy 358 -0.907204 13 C s 271 0.815167 10 C s 362 -0.781419 13 C s 275 0.704188 10 C s 164 -0.699983 6 F dxy 101 0.614801 4 C s 77 -0.548824 3 F dxy 25 0.527895 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.127307D+00 MO Center= 5.1D-01, -7.4D-02, 9.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.789252 13 C s 101 1.674777 4 C s 271 1.384334 10 C s 354 0.739426 13 C s 43 -0.680756 2 C s 362 -0.550832 13 C s 217 -0.520807 8 F s 93 0.503859 4 C s 361 0.485207 13 C pz 391 0.481046 14 F s Vector 409 Occ=0.000000D+00 E= 9.133717D+00 MO Center= -4.4D-01, -1.9D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.229030 10 C s 101 0.957862 4 C s 97 -0.741726 4 C s 362 -0.720792 13 C s 43 -0.715892 2 C s 100 -0.605890 4 C pz 338 -0.607028 12 F dxy 39 -0.584697 2 C s 130 0.511902 5 F s 223 -0.513731 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140072D+00 MO Center= 7.7D-01, 1.7D-01, -5.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.333562 10 C s 43 1.026590 2 C s 39 0.993563 2 C s 97 -0.891260 4 C s 101 -0.882796 4 C s 251 0.722831 9 F dxy 309 -0.705503 11 F dxy 252 0.609939 9 F dxz 35 -0.602695 2 C s 362 -0.595491 13 C s Vector 411 Occ=0.000000D+00 E= 9.147127D+00 MO Center= 7.7D-02, 6.9D-02, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.421400 4 C s 93 -0.793714 4 C s 77 -0.551901 3 F dxy 254 -0.549888 9 F dyz 358 0.506934 13 C s 304 0.495815 11 F s 188 0.480289 7 C s 43 -0.470668 2 C s 114 -0.454730 4 C dyy 116 -0.422696 4 C dzz Vector 412 Occ=0.000000D+00 E= 9.149492D+00 MO Center= 3.5D-02, -1.2D-01, 1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.765291 7 C s 354 0.747449 13 C s 271 0.741939 10 C s 358 -0.708820 13 C s 164 0.649310 6 F dxy 35 0.599194 2 C s 188 -0.594922 7 C s 39 -0.502298 2 C s 275 0.489976 10 C s 360 -0.486609 13 C py Vector 413 Occ=0.000000D+00 E= 9.163202D+00 MO Center= -3.8D-01, 7.7D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.430672 4 C s 39 -1.034558 2 C s 358 0.944967 13 C s 97 0.818605 4 C s 338 -0.636743 12 F dxy 42 -0.603807 2 C pz 188 -0.597704 7 C s 19 -0.491100 1 F dxy 81 -0.488834 3 F dzz 225 0.424071 8 F dyz Vector 414 Occ=0.000000D+00 E= 9.169754D+00 MO Center= 3.6D-01, -1.7D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.206749 10 C s 267 -1.107586 10 C s 275 1.008271 10 C s 39 0.531054 2 C s 304 -0.517334 11 F s 333 -0.503960 12 F s 101 -0.488306 4 C s 428 -0.475591 15 F dyz 458 0.474871 16 F dzz 339 0.467759 12 F dxz Vector 415 Occ=0.000000D+00 E= 9.179344D+00 MO Center= -1.5D-01, -6.0D-02, -9.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.835248 7 C s 271 -1.776621 10 C s 180 -1.277487 7 C s 97 -1.208500 4 C s 101 1.017277 4 C s 201 -0.830887 7 C dyy 203 -0.774815 7 C dzz 275 0.761481 10 C s 43 -0.747771 2 C s 100 -0.684417 4 C pz Vector 416 Occ=0.000000D+00 E= 9.188073D+00 MO Center= -1.0D-01, 1.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.439897 7 C s 271 -1.878235 10 C s 272 0.956098 10 C px 180 -0.925352 7 C s 100 0.779991 4 C pz 39 -0.740127 2 C s 97 -0.687134 4 C s 338 -0.665003 12 F dxy 273 -0.653231 10 C py 267 0.572384 10 C s Vector 417 Occ=0.000000D+00 E= 9.217931D+00 MO Center= -4.4D-03, -4.0D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.913719 2 C s 271 -1.893427 10 C s 358 -1.307254 13 C s 186 -0.908593 7 C py 35 -0.794593 2 C s 242 0.792282 9 F s 213 -0.693041 8 F s 187 0.683513 7 C pz 267 0.672920 10 C s 135 -0.599520 5 F dxy Vector 418 Occ=0.000000D+00 E= 9.221129D+00 MO Center= 5.0D-01, -4.8D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.771515 10 C s 188 1.938329 7 C s 358 -1.853385 13 C s 97 1.179948 4 C s 275 -1.028872 10 C s 267 -0.957101 10 C s 223 0.951556 8 F dxz 300 -0.741545 11 F s 100 -0.736282 4 C pz 155 -0.676168 6 F s Vector 419 Occ=0.000000D+00 E= 9.227182D+00 MO Center= -2.1D-01, 5.8D-02, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.542778 4 C s 271 -1.561672 10 C s 93 -1.268664 4 C s 184 -1.212038 7 C s 101 -1.172127 4 C s 188 1.053611 7 C s 185 0.728434 7 C px 267 0.706201 10 C s 111 -0.652389 4 C dxx 98 0.582466 4 C px Vector 420 Occ=0.000000D+00 E= 9.241240D+00 MO Center= 7.5D-01, -3.4D-01, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.018588 10 C s 97 0.997305 4 C s 359 -0.904404 13 C px 101 0.844952 4 C s 184 -0.848209 7 C s 43 -0.723085 2 C s 457 0.705156 16 F dyz 275 -0.691285 10 C s 396 -0.664128 14 F dxy 429 -0.628954 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.254829D+00 MO Center= 5.2D-01, -2.7D-02, 1.7D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.704891 10 C s 184 -1.216179 7 C s 275 -0.906408 10 C s 455 -0.830495 16 F dxz 428 -0.801530 15 F dyz 399 0.749933 14 F dyz 329 -0.742588 12 F s 358 -0.616184 13 C s 457 -0.613903 16 F dyz 188 0.602910 7 C s Vector 422 Occ=0.000000D+00 E= 9.299310D+00 MO Center= -1.0D+00, 9.3D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.729744 4 C s 39 1.695103 2 C s 271 -1.204175 10 C s 275 0.775459 10 C s 93 -0.762153 4 C s 78 0.749593 3 F dxz 80 -0.701006 3 F dyz 184 -0.660545 7 C s 40 0.655299 2 C px 101 0.625128 4 C s Vector 423 Occ=0.000000D+00 E= 9.309115D+00 MO Center= -1.1D+00, 3.2D-01, -6.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.108804 10 C s 184 -1.848535 7 C s 358 -1.525684 13 C s 97 1.432709 4 C s 20 -0.751837 1 F dxz 180 0.598421 7 C s 19 -0.567778 1 F dxy 225 0.561238 8 F dyz 267 -0.561807 10 C s 93 -0.558250 4 C s Vector 424 Occ=0.000000D+00 E= 9.316557D+00 MO Center= 2.5D-01, -2.8D-02, -4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.365457 7 C s 274 0.685859 10 C pz 341 -0.660260 12 F dyz 271 -0.642177 10 C s 39 -0.593741 2 C s 310 -0.567071 11 F dxz 43 -0.551091 2 C s 251 -0.542388 9 F dxy 222 0.527364 8 F dxy 312 0.519548 11 F dyz Vector 425 Occ=0.000000D+00 E= 9.342949D+00 MO Center= 4.1D-01, 2.0D-01, -4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.190037 7 C s 97 -1.004734 4 C s 341 0.879606 12 F dyz 362 -0.679535 13 C s 275 0.586402 10 C s 347 -0.570777 12 F dyz 101 0.529016 4 C s 180 -0.515569 7 C s 225 -0.515433 8 F dyz 358 0.507339 13 C s Vector 426 Occ=0.000000D+00 E= 9.377715D+00 MO Center= 3.1D-01, -3.8D-01, 3.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.302036 7 C s 39 -1.487112 2 C s 271 1.402262 10 C s 358 -1.155464 13 C s 180 -1.024133 7 C s 310 0.881733 11 F dxz 267 -0.708238 10 C s 35 0.638506 2 C s 316 -0.584366 11 F dxz 165 0.563043 6 F dxz Vector 427 Occ=0.000000D+00 E= 9.415878D+00 MO Center= 7.3D-01, -3.0D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.251429 7 C s 271 -1.763606 10 C s 39 -1.330451 2 C s 97 1.314512 4 C s 180 -1.076643 7 C s 267 0.994935 10 C s 399 0.764137 14 F dyz 310 0.702292 11 F dxz 455 0.578282 16 F dxz 425 0.525343 15 F dxy Vector 428 Occ=0.000000D+00 E= 9.434419D+00 MO Center= 2.3D-01, 2.7D-01, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.152352 4 C s 188 -0.915257 7 C s 289 -0.826928 10 C dyz 271 -0.777478 10 C s 184 0.742957 7 C s 275 -0.745097 10 C s 185 -0.687023 7 C px 341 0.673399 12 F dyz 55 -0.649990 2 C dxz 310 -0.649771 11 F dxz Vector 429 Occ=0.000000D+00 E= 9.454133D+00 MO Center= 6.2D-01, -4.2D-01, -5.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.159766 4 C s 271 -1.801658 10 C s 222 -1.074043 8 F dxy 93 -0.930151 4 C s 341 -0.899019 12 F dyz 358 0.902503 13 C s 228 0.733661 8 F dxy 267 0.686982 10 C s 347 0.621691 12 F dyz 98 0.570005 4 C px Vector 430 Occ=0.000000D+00 E= 9.510944D+00 MO Center= -5.5D-01, -1.3D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.722126 7 C s 275 -1.291040 10 C s 115 1.097279 4 C dyz 113 -0.857132 4 C dxz 271 0.745236 10 C s 39 -0.718488 2 C s 57 0.679550 2 C dyz 199 0.653582 7 C dxy 200 -0.634066 7 C dxz 55 -0.614569 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.548378D+00 MO Center= -6.2D-01, 5.7D-02, -8.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.108793 4 C s 184 -2.064208 7 C s 39 -1.981714 2 C s 188 1.908412 7 C s 271 1.075401 10 C s 101 -0.938232 4 C s 358 -0.917271 13 C s 116 -0.870022 4 C dzz 58 0.760763 2 C dzz 165 -0.729870 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.575923D+00 MO Center= 3.4D-01, 5.0D-01, -7.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.784067 10 C s 101 -1.277470 4 C s 271 -1.244100 10 C s 97 0.990127 4 C s 184 0.926734 7 C s 39 -0.851224 2 C s 338 0.830105 12 F dxy 286 -0.812268 10 C dxy 358 0.749208 13 C s 188 -0.719234 7 C s Vector 433 Occ=0.000000D+00 E= 9.602313D+00 MO Center= -1.1D-02, 2.2D-01, -6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.548622 4 C s 39 -1.097779 2 C s 225 -0.787129 8 F dyz 338 -0.752198 12 F dxy 271 -0.727516 10 C s 286 0.714118 10 C dxy 202 0.703882 7 C dyz 112 -0.618298 4 C dxy 267 0.605625 10 C s 231 0.602259 8 F dyz Vector 434 Occ=0.000000D+00 E= 9.608635D+00 MO Center= -4.6D-01, -2.7D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.347766 4 C s 200 1.009092 7 C dxz 112 -0.883424 4 C dxy 113 0.833730 4 C dxz 93 -0.823157 4 C s 39 -0.703975 2 C s 202 -0.663010 7 C dyz 225 0.658520 8 F dyz 289 -0.632930 10 C dyz 252 -0.570642 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.659214D+00 MO Center= 6.6D-01, -2.2D-01, 1.7D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.385668 13 C s 372 -1.043351 13 C dxx 373 -0.909105 13 C dxy 416 0.900408 15 F s 396 0.860198 14 F dxy 290 0.764023 10 C dzz 402 -0.697249 14 F dxy 426 -0.660029 15 F dxz 287 0.611924 10 C dxz 376 0.587333 13 C dyz Vector 436 Occ=0.000000D+00 E= 9.678649D+00 MO Center= 5.6D-01, -3.5D-01, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.277336 7 C s 376 1.183183 13 C dyz 373 1.022935 13 C dxy 455 1.017269 16 F dxz 275 0.994583 10 C s 271 -0.982809 10 C s 445 0.968836 16 F s 289 0.862882 10 C dyz 461 -0.858449 16 F dxz 287 -0.816243 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.734076D+00 MO Center= 7.5D-02, -2.1D-01, 9.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.205538 13 C s 184 2.466669 7 C s 271 -2.319736 10 C s 275 2.330472 10 C s 362 -1.648772 13 C s 375 -1.553824 13 C dyy 372 -1.404017 13 C dxx 387 1.344611 14 F s 97 -1.314837 4 C s 445 1.269717 16 F s Vector 438 Occ=0.000000D+00 E= 9.755160D+00 MO Center= -7.5D-01, 3.4D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -3.337407 13 C s 39 3.044771 2 C s 97 -1.791316 4 C s 275 -1.660136 10 C s 68 1.361306 3 F s 375 1.195751 13 C dyy 362 1.176968 13 C s 372 1.157547 13 C dxx 58 -1.113134 2 C dzz 387 -0.997490 14 F s Vector 439 Occ=0.000000D+00 E= 9.773772D+00 MO Center= -1.2D+00, 1.5D+00, -6.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.000040 1 F s 101 1.739173 4 C s 68 -1.595300 3 F s 42 -1.578395 2 C pz 188 1.405886 7 C s 100 -1.263097 4 C pz 43 -1.244253 2 C s 38 -1.111255 2 C pz 22 -1.094700 1 F dyz 57 -1.091540 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.794097D+00 MO Center= 6.0D-01, 2.7D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.017066 12 F s 300 -1.712395 11 F s 273 -1.697932 10 C py 188 1.611357 7 C s 97 1.438930 4 C s 184 -1.321106 7 C s 271 1.320143 10 C s 362 -1.242418 13 C s 304 -1.172501 11 F s 445 1.144491 16 F s Vector 441 Occ=0.000000D+00 E= 9.803825D+00 MO Center= 1.9D-01, 2.6D-02, -9.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.091613 12 F s 126 -1.736943 5 F s 242 1.602534 9 F s 155 1.477423 6 F s 100 1.438391 4 C pz 275 -1.429095 10 C s 273 -1.272952 10 C py 416 1.155758 15 F s 331 -1.144582 12 F py 288 -1.130917 10 C dyy Vector 442 Occ=0.000000D+00 E= 9.815675D+00 MO Center= -1.1D-02, -2.1D-01, 9.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.578894 10 C s 126 2.258584 5 F s 300 1.954843 11 F s 100 -1.555062 4 C pz 272 -1.279337 10 C px 285 -1.264994 10 C dxx 101 -1.228581 4 C s 213 0.969162 8 F s 130 0.956235 5 F s 301 -0.957617 11 F px Vector 443 Occ=0.000000D+00 E= 9.831469D+00 MO Center= 3.9D-01, -1.1D+00, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.812453 8 F s 186 2.272877 7 C py 271 -2.231306 10 C s 184 1.976830 7 C s 39 -1.933205 2 C s 215 1.489863 8 F py 242 -1.453420 9 F s 201 -1.313507 7 C dyy 101 -1.174141 4 C s 217 1.092166 8 F s Vector 444 Occ=0.000000D+00 E= 9.848369D+00 MO Center= -4.7D-01, -3.4D-01, -6.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.964232 4 C s 155 2.309500 6 F s 387 1.464639 14 F s 116 -1.289805 4 C dzz 271 -1.274546 10 C s 360 1.256120 13 C py 68 1.220964 3 F s 99 1.093825 4 C py 158 1.066484 6 F pz 416 -1.036448 15 F s Vector 445 Occ=0.000000D+00 E= 9.854664D+00 MO Center= 7.6D-01, -2.6D-02, 1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.306721 7 C s 242 2.652249 9 F s 187 1.748253 7 C pz 97 -1.655724 4 C s 416 -1.639941 15 F s 359 1.568051 13 C px 358 -1.540152 13 C s 101 -1.381105 4 C s 43 1.356314 2 C s 445 1.327552 16 F s Vector 446 Occ=0.000000D+00 E= 9.870011D+00 MO Center= 5.4D-01, -2.6D-01, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.218987 7 C s 184 -1.720873 7 C s 242 -1.684255 9 F s 445 1.527877 16 F s 213 -1.485452 8 F s 271 1.329293 10 C s 329 -1.252852 12 F s 359 1.116996 13 C px 203 0.995687 7 C dzz 416 -0.995833 15 F s Vector 447 Occ=0.000000D+00 E= 9.879666D+00 MO Center= 7.4D-01, -3.5D-01, 7.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.494916 10 C s 97 -2.114543 4 C s 275 -2.013673 10 C s 300 1.908279 11 F s 387 1.748144 14 F s 416 -1.497691 15 F s 358 -1.481127 13 C s 272 -1.350440 10 C px 155 -1.283440 6 F s 285 -1.283865 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299397D+01 MO Center= -9.3D-01, 1.3D+00, -7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.733386 3 F s 275 -5.282492 10 C s 6 -4.488562 1 F s 68 4.017679 3 F s 188 3.620574 7 C s 101 -3.449032 4 C s 10 -3.190919 1 F s 362 2.442307 13 C s 76 -2.295628 3 F dxx 79 -2.300430 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301058D+01 MO Center= 1.2D+00, 5.7D-02, 2.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.574078 15 F s 416 4.812486 15 F s 441 -3.673083 16 F s 275 -3.559191 10 C s 445 -2.734142 16 F s 296 2.679780 11 F s 424 -2.649041 15 F dxx 427 -2.636565 15 F dyy 429 -2.644740 15 F dzz 433 -2.229484 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306751D+01 MO Center= 3.1D-01, -6.6D-01, 1.7D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.968326 14 F s 101 -4.913775 4 C s 387 4.447571 14 F s 441 -3.746090 16 F s 412 -3.104961 15 F s 445 -2.733025 16 F s 395 -2.410607 14 F dxx 398 -2.416875 14 F dyy 400 -2.408211 14 F dzz 416 -2.338064 15 F s Vector 451 Occ=0.000000D+00 E= 2.316873D+01 MO Center= -1.8D-01, -2.1D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.290687 6 F s 296 4.223935 11 F s 155 4.087340 6 F s 300 3.278983 11 F s 64 -3.171356 3 F s 188 -2.957354 7 C s 68 -2.297182 3 F s 122 -2.307976 5 F s 101 2.229547 4 C s 163 -2.146071 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323620D+01 MO Center= -1.7D-01, 1.5D-01, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.906134 9 F s 242 4.357230 9 F s 6 4.082334 1 F s 209 -3.483392 8 F s 213 -3.084929 8 F s 10 3.030620 1 F s 43 2.557953 2 C s 64 2.312823 3 F s 151 2.099012 6 F s 250 -2.030477 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327698D+01 MO Center= 3.0D-01, 2.4D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.249087 11 F s 300 3.733547 11 F s 64 3.163725 3 F s 325 -3.159859 12 F s 43 3.049071 2 C s 151 -2.792698 6 F s 329 -2.778387 12 F s 6 2.549878 1 F s 68 2.513663 3 F s 155 -2.456166 6 F s Vector 454 Occ=0.000000D+00 E= 2.332242D+01 MO Center= 3.0D-02, -3.2D-01, 5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 3.859532 14 F s 209 3.708225 8 F s 213 3.487536 8 F s 275 -3.502938 10 C s 6 3.307215 1 F s 387 3.251081 14 F s 188 3.156419 7 C s 441 3.096352 16 F s 10 2.866518 1 F s 362 2.744600 13 C s Vector 455 Occ=0.000000D+00 E= 2.336455D+01 MO Center= -4.9D-02, -8.0D-02, 7.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.002258 16 F s 445 4.136559 16 F s 101 -3.685535 4 C s 383 3.275247 14 F s 6 -2.952743 1 F s 238 2.704429 9 F s 387 2.678990 14 F s 362 2.450551 13 C s 242 2.434926 9 F s 10 -2.355400 1 F s Vector 456 Occ=0.000000D+00 E= 2.347971D+01 MO Center= 3.1D-01, -2.6D-01, -6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.516825 7 C s 275 -10.676054 10 C s 101 -8.873784 4 C s 325 -3.793583 12 F s 238 3.716272 9 F s 209 3.696586 8 F s 122 -3.592441 5 F s 329 -3.265023 12 F s 126 -3.097538 5 F s 242 3.027766 9 F s Vector 457 Occ=0.000000D+00 E= 2.351214D+01 MO Center= -3.8D-01, -1.9D-01, -1.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.794155 4 C s 275 -10.999284 10 C s 43 -6.152036 2 C s 362 5.556796 13 C s 122 5.295993 5 F s 126 4.968457 5 F s 325 -4.158262 12 F s 329 -3.862234 12 F s 151 3.172970 6 F s 97 -2.938090 4 C s Vector 458 Occ=0.000000D+00 E= 2.353566D+01 MO Center= 4.3D-01, -1.8D-01, -5.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.712355 7 C s 362 -5.294656 13 C s 238 4.194976 9 F s 184 -4.131681 7 C s 242 4.129106 9 F s 209 3.978065 8 F s 213 3.848551 8 F s 275 3.796389 10 C s 43 -3.774216 2 C s 325 3.693758 12 F s Vector 459 Occ=0.000000D+00 E= 3.556196D+01 MO Center= -8.3D-01, 3.2D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.592215 2 C s 97 6.913260 4 C s 184 6.240829 7 C s 35 3.341478 2 C s 271 3.062666 10 C s 31 -2.995897 2 C s 358 2.930950 13 C s 93 2.376289 4 C s 89 -2.290508 4 C s 56 -2.236255 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579458D+01 MO Center= 8.1D-02, 2.9D-01, 1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.023585 10 C s 39 -8.098771 2 C s 358 5.936579 13 C s 184 4.174133 7 C s 263 -2.894738 10 C s 267 2.725204 10 C s 290 -2.601115 10 C dzz 31 2.585098 2 C s 285 -2.468061 10 C dxx 53 2.373723 2 C dxx Vector 461 Occ=0.000000D+00 E= 3.599947D+01 MO Center= -2.0D-01, -9.6D-02, 4.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.868574 13 C s 97 -8.721258 4 C s 39 7.773241 2 C s 184 -3.232165 7 C s 350 -3.221601 13 C s 375 -3.022447 13 C dyy 377 -3.026278 13 C dzz 372 -2.994993 13 C dxx 89 2.468158 4 C s 354 2.456463 13 C s Vector 462 Occ=0.000000D+00 E= 3.635854D+01 MO Center= -2.4D-01, -1.1D-01, -7.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.172041 4 C s 358 8.781088 13 C s 271 -7.203177 10 C s 39 -6.153516 2 C s 184 -4.664326 7 C s 89 -3.041234 4 C s 116 -2.897360 4 C dzz 111 -2.789879 4 C dxx 114 -2.799533 4 C dyy 93 2.364287 4 C s Vector 463 Occ=0.000000D+00 E= 3.638581D+01 MO Center= 5.1D-01, -2.3D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.291942 7 C s 271 -10.864268 10 C s 97 -5.006326 4 C s 176 -3.532812 7 C s 201 -3.404491 7 C dyy 198 -3.371417 7 C dxx 203 -3.358833 7 C dzz 358 3.246794 13 C s 263 2.739732 10 C s 285 2.717056 10 C dxx Vector 464 Occ=0.000000D+00 E= 8.518252D+01 MO Center= -1.5D-01, 9.3D-01, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.190286 10 C s 64 2.911393 3 F s 68 2.839688 3 F s 101 -2.807454 4 C s 416 -2.799691 15 F s 412 -2.731297 15 F s 6 -2.496763 1 F s 10 -2.427936 1 F s 60 -2.366263 3 F s 188 2.334124 7 C s Vector 465 Occ=0.000000D+00 E= 8.524759D+01 MO Center= 4.0D-01, 5.4D-01, 9.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.220533 10 C s 416 -3.293530 15 F s 412 -3.195669 15 F s 188 -3.091501 7 C s 408 2.604255 15 F s 64 -2.501062 3 F s 68 -2.455696 3 F s 445 2.180824 16 F s 60 2.030946 3 F s 101 2.036442 4 C s Vector 466 Occ=0.000000D+00 E= 8.543974D+01 MO Center= 2.5D-01, -7.2D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.961647 4 C s 387 -3.897539 14 F s 383 -3.733409 14 F s 379 3.050217 14 F s 445 2.442977 16 F s 441 2.388435 16 F s 43 -2.245564 2 C s 188 -2.220663 7 C s 378 -1.993182 14 F s 416 1.947805 15 F s Vector 467 Occ=0.000000D+00 E= 8.579811D+01 MO Center= -2.9D-01, -2.1D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.654022 6 F s 151 3.339009 6 F s 147 -2.730366 6 F s 300 2.687622 11 F s 296 2.464067 11 F s 292 -2.016631 11 F s 68 -2.002173 3 F s 64 -1.968457 3 F s 188 -1.970437 7 C s 184 -1.902925 7 C s Vector 468 Occ=0.000000D+00 E= 8.608637D+01 MO Center= -4.2D-01, 4.6D-01, -9.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.476838 9 F s 43 3.060274 2 C s 10 3.019849 1 F s 6 2.835964 1 F s 238 2.724894 9 F s 2 -2.287920 1 F s 234 -2.286486 9 F s 68 2.215106 3 F s 213 -2.077025 8 F s 64 1.957520 3 F s Vector 469 Occ=0.000000D+00 E= 8.622387D+01 MO Center= 4.7D-01, 1.5D-02, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.118328 11 F s 43 2.785826 2 C s 296 2.504364 11 F s 329 -2.503306 12 F s 213 2.474513 8 F s 292 -2.081761 11 F s 155 -2.031640 6 F s 101 -1.999005 4 C s 325 -1.971165 12 F s 209 1.914932 8 F s Vector 470 Occ=0.000000D+00 E= 8.644057D+01 MO Center= 1.2D-01, -2.8D-01, -6.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.616864 10 C s 213 3.531654 8 F s 10 2.841838 1 F s 209 2.669523 8 F s 188 2.561328 7 C s 6 2.349586 1 F s 205 -2.235028 8 F s 362 2.114170 13 C s 387 2.071379 14 F s 300 -2.028668 11 F s Vector 471 Occ=0.000000D+00 E= 8.650688D+01 MO Center= 5.2D-02, -2.6D-01, 1.3D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.579391 4 C s 445 -4.321203 16 F s 441 -3.704528 16 F s 437 3.018221 16 F s 188 -2.853565 7 C s 362 -2.756093 13 C s 387 -2.753365 14 F s 383 -2.414118 14 F s 155 1.961614 6 F s 379 1.956787 14 F s Vector 472 Occ=0.000000D+00 E= 8.690606D+01 MO Center= 5.9D-01, -1.1D-01, -4.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.002074 7 C s 275 -11.432460 10 C s 101 -7.029090 4 C s 329 -3.289680 12 F s 242 2.741630 9 F s 362 2.734072 13 C s 325 -2.682254 12 F s 213 2.567397 8 F s 238 2.418679 9 F s 209 2.321011 8 F s Vector 473 Occ=0.000000D+00 E= 8.704753D+01 MO Center= -3.5D-01, -1.7D-01, -5.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.777433 4 C s 275 -10.207187 10 C s 362 5.978163 13 C s 43 -5.306135 2 C s 126 4.335664 5 F s 329 -3.640978 12 F s 122 3.285850 5 F s 325 -2.765194 12 F s 118 -2.733115 5 F s 97 -2.485089 4 C s Vector 474 Occ=0.000000D+00 E= 8.716252D+01 MO Center= 2.1D-01, -3.6D-01, -6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.611804 7 C s 43 -4.220978 2 C s 362 -4.177014 13 C s 184 -3.970992 7 C s 242 3.903648 9 F s 213 3.517919 8 F s 126 3.310618 5 F s 329 2.858387 12 F s 238 2.740491 9 F s 101 2.479357 4 C s center of mass -------------- x = 0.03941114 y = 0.00131298 z = 0.03237482 moments of inertia (a.u.) ------------------ 3452.180040317784 320.859850570063 -775.958367901188 320.859850570063 3964.884026601081 224.527287053261 -775.958367901188 224.527287053261 2937.866982400987 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.687055 -1.278041 -1.278041 1.869027 1 0 1 0 0.107238 -0.618904 -0.618904 1.345045 1 0 0 1 -0.076485 -1.294197 -1.294197 2.511910 2 2 0 0 -60.199312 -449.813624 -449.813624 839.427936 2 1 1 0 -1.418975 79.306664 79.306664 -160.032302 2 1 0 1 1.982578 -188.756027 -188.756027 379.494632 2 0 2 0 -65.731907 -322.196267 -322.196267 578.660626 2 0 1 1 -0.573770 54.867209 54.867209 -110.308188 2 0 0 2 -65.217423 -568.230985 -568.230985 1071.244547 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -3.024675 3.419155 0.249876 0.000204 -0.000399 0.000319 2 C -3.303337 2.209464 -1.983432 -0.001400 0.000580 -0.001274 3 F -2.121184 3.549362 -3.806839 -0.000158 -0.000186 0.000071 4 C -2.199900 -0.486641 -1.824327 0.000105 0.000541 0.001465 5 F -3.361747 -1.692910 0.111021 -0.000005 -0.000592 0.000237 6 F -2.870715 -1.646620 -4.011632 0.000488 0.000393 -0.000764 7 C 0.709090 -0.909212 -1.566620 0.001358 0.000903 -0.000447 8 F 1.070094 -3.436939 -1.599168 0.000213 -0.000274 -0.000247 9 F 1.828655 0.082716 -3.628658 -0.000112 -0.000816 -0.000079 10 C 2.178045 0.166015 0.763973 -0.003253 0.000511 0.000235 11 F 4.589264 -0.624002 0.457620 0.000792 -0.000538 -0.000380 12 F 2.139465 2.708650 0.656443 0.000062 0.000406 -0.000594 13 C 1.353575 -0.656366 3.478418 0.001451 -0.000842 0.000453 14 F 0.912730 -3.131226 3.589976 -0.000306 0.002553 0.000918 15 F 3.200726 -0.097832 5.096816 -0.001617 -0.001391 -0.000184 16 F -0.723520 0.574978 4.188750 0.001738 -0.000758 0.000373 17 H -5.307632 2.057503 -2.433994 0.000441 -0.000092 -0.000102 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.41 | ---------------------------------------- | WALL | 0.01 | 4.45 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -1289.81892204 -6.1D-04 0.00242 0.00057 0.01860 0.05519 117.4 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35211 0.00011 2 Stretch 2 3 1.35097 -0.00022 3 Stretch 2 4 1.54388 0.00031 4 Stretch 2 17 1.09007 -0.00040 5 Stretch 4 5 1.35438 0.00046 6 Stretch 4 6 1.35740 0.00035 7 Stretch 4 7 1.56149 0.00036 8 Stretch 7 8 1.35130 0.00031 9 Stretch 7 9 1.34804 -0.00030 10 Stretch 7 10 1.56493 0.00006 11 Stretch 10 11 1.35246 0.00096 12 Stretch 10 12 1.34686 0.00043 13 Stretch 10 13 1.56302 0.00120 14 Stretch 13 14 1.33156 -0.00242 15 Stretch 13 15 1.33276 -0.00161 16 Stretch 13 16 1.33192 -0.00170 17 Bend 1 2 3 108.98344 0.00023 18 Bend 1 2 4 110.40139 -0.00049 19 Bend 1 2 17 109.40350 0.00023 20 Bend 2 4 5 107.76352 -0.00014 21 Bend 2 4 6 105.81218 -0.00038 22 Bend 2 4 7 120.66077 0.00113 23 Bend 3 2 4 110.41575 0.00006 24 Bend 3 2 17 109.45347 -0.00001 25 Bend 4 2 17 108.16497 -0.00002 26 Bend 4 7 8 106.26085 -0.00037 27 Bend 4 7 9 107.86688 -0.00023 28 Bend 4 7 10 120.42725 0.00100 29 Bend 5 4 6 108.23701 0.00028 30 Bend 5 4 7 108.29964 -0.00041 31 Bend 6 4 7 105.51679 -0.00052 32 Bend 7 10 11 105.17541 -0.00085 33 Bend 7 10 12 108.80774 -0.00042 34 Bend 7 10 13 118.97100 0.00149 35 Bend 8 7 9 108.23976 -0.00005 36 Bend 8 7 10 107.44112 -0.00024 37 Bend 9 7 10 106.14349 -0.00019 38 Bend 10 13 14 111.31452 0.00082 39 Bend 10 13 15 108.90952 0.00092 40 Bend 10 13 16 110.70147 0.00031 41 Bend 11 10 12 108.54419 0.00022 42 Bend 11 10 13 106.70468 -0.00027 43 Bend 12 10 13 108.22443 -0.00025 44 Bend 14 13 15 108.54920 -0.00084 45 Bend 14 13 16 108.90940 -0.00062 46 Bend 15 13 16 108.38497 -0.00063 47 Torsion 1 2 4 5 56.34676 0.00002 48 Torsion 1 2 4 6 171.95825 0.00009 49 Torsion 1 2 4 7 -68.62759 -0.00018 50 Torsion 2 4 7 8 -177.10217 0.00023 51 Torsion 2 4 7 9 -61.21623 -0.00012 52 Torsion 2 4 7 10 60.66252 0.00016 53 Torsion 3 2 4 5 176.92806 0.00003 54 Torsion 3 2 4 6 -67.46045 0.00010 55 Torsion 3 2 4 7 51.95371 -0.00017 56 Torsion 4 7 10 11 177.32629 -0.00005 57 Torsion 4 7 10 12 -66.53853 -0.00043 58 Torsion 4 7 10 13 57.94688 0.00003 59 Torsion 5 4 2 17 -63.32789 0.00004 60 Torsion 5 4 7 8 58.17412 -0.00010 61 Torsion 5 4 7 9 174.06006 -0.00045 62 Torsion 5 4 7 10 -64.06118 -0.00017 63 Torsion 6 4 2 17 52.28360 0.00011 64 Torsion 6 4 7 8 -57.54154 0.00003 65 Torsion 6 4 7 9 58.34441 -0.00032 66 Torsion 6 4 7 10 -179.77684 -0.00004 67 Torsion 7 4 2 17 171.69776 -0.00015 68 Torsion 7 10 13 14 44.05412 -0.00050 69 Torsion 7 10 13 15 163.69854 -0.00045 70 Torsion 7 10 13 16 -77.23279 -0.00048 71 Torsion 8 7 10 11 55.66425 -0.00007 72 Torsion 8 7 10 12 171.79943 -0.00044 73 Torsion 8 7 10 13 -63.71516 0.00002 74 Torsion 9 7 10 11 -59.96104 0.00019 75 Torsion 9 7 10 12 56.17414 -0.00019 76 Torsion 9 7 10 13 -179.34045 0.00027 77 Torsion 11 10 13 14 -74.53680 -0.00014 78 Torsion 11 10 13 15 45.10762 -0.00009 79 Torsion 11 10 13 16 164.17629 -0.00011 80 Torsion 12 10 13 14 168.82243 -0.00014 81 Torsion 12 10 13 15 -71.53314 -0.00009 82 Torsion 12 10 13 16 47.53553 -0.00011 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 117.8 Time prior to 1st pass: 117.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8186499138 -2.78D+03 3.32D-04 2.37D-03 119.7 d= 0,ls=0.0,diis 2 -1289.8190102285 -3.60D-04 2.59D-05 7.83D-05 121.5 d= 0,ls=0.0,diis 3 -1289.8190081103 2.12D-06 1.35D-05 1.30D-04 123.4 d= 0,ls=0.0,diis 4 -1289.8190169880 -8.88D-06 2.72D-06 2.61D-06 125.2 d= 0,ls=0.0,diis 5 -1289.8190171556 -1.68D-07 1.07D-06 3.89D-07 127.0 Total DFT energy = -1289.819017155644 One electron energy = -4756.688216114104 Coulomb energy = 2119.850279997690 Exchange-Corr. energy = -142.664897041488 Nuclear repulsion energy = 1489.683816002258 Numeric. integr. density = 130.000021048965 Total iterative time = 9.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475952D+01 MO Center= 4.9D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548728 14 F s 379 0.466839 14 F s 387 0.027594 14 F s Vector 2 Occ=2.000000D+00 E=-2.475884D+01 MO Center= -4.0D-01, 2.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466808 16 F s 445 0.028112 16 F s Vector 3 Occ=2.000000D+00 E=-2.475784D+01 MO Center= 1.7D+00, -4.3D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466908 15 F s 416 0.025955 15 F s 275 -0.025340 10 C s Vector 4 Occ=2.000000D+00 E=-2.475706D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548755 12 F s 321 0.466697 12 F s 275 0.056621 10 C s 329 0.031715 12 F s 362 -0.028913 13 C s Vector 5 Occ=2.000000D+00 E=-2.475676D+01 MO Center= -1.8D+00, -8.9D-01, 6.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466691 5 F s 101 0.057574 4 C s 126 0.031776 5 F s 43 -0.028199 2 C s Vector 6 Occ=2.000000D+00 E=-2.475377D+01 MO Center= 2.4D+00, -3.2D-01, 2.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548740 11 F s 292 0.466781 11 F s 275 0.045148 10 C s 300 0.029617 11 F s Vector 7 Occ=2.000000D+00 E=-2.475319D+01 MO Center= 9.7D-01, 4.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052428 7 C s 242 0.031647 9 F s Vector 8 Occ=2.000000D+00 E=-2.475303D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548737 6 F s 147 0.466788 6 F s 101 0.044397 4 C s 155 0.029441 6 F s Vector 9 Occ=2.000000D+00 E=-2.475276D+01 MO Center= 5.7D-01, -1.8D+00, -8.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548752 8 F s 205 0.466713 8 F s 188 0.053906 7 C s 213 0.031642 8 F s Vector 10 Occ=2.000000D+00 E=-2.474108D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466836 1 F s 10 0.027117 1 F s Vector 11 Occ=2.000000D+00 E=-2.474086D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548720 3 F s 60 0.466890 3 F s 68 0.026079 3 F s Vector 12 Occ=2.000000D+00 E=-1.047939D+01 MO Center= 7.1D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565585 13 C s 350 0.453215 13 C s 358 0.100543 13 C s 377 -0.026150 13 C dzz 372 -0.025176 13 C dxx 375 -0.025264 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042375D+01 MO Center= 1.1D+00, 8.1D-02, 3.8D-01, r^2= 6.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.560823 10 C s 263 0.449301 10 C s 271 0.100401 10 C s 175 0.072431 7 C s 176 0.058120 7 C s 290 -0.027194 10 C dzz 285 -0.025909 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042306D+01 MO Center= 3.9D-01, -4.7D-01, -8.1D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560788 7 C s 176 0.449224 7 C s 184 0.100791 7 C s 262 -0.072497 10 C s 263 -0.057976 10 C s 198 -0.026665 7 C dxx 203 -0.026098 7 C dzz 201 -0.025409 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041651D+01 MO Center= -1.2D+00, -2.6D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565422 4 C s 89 0.452982 4 C s 97 0.106378 4 C s 111 -0.027147 4 C dxx 114 -0.026903 4 C dyy 116 -0.026267 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039486D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453143 2 C s 39 0.091606 2 C s Vector 17 Occ=2.000000D+00 E=-1.367524D+00 MO Center= 6.9D-01, -3.7D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.277294 15 F s 441 0.277407 16 F s 383 0.275817 14 F s 445 0.214766 16 F s 387 0.213502 14 F s 354 0.209606 13 C s 416 0.206391 15 F s 296 0.098947 11 F s 325 0.099409 12 F s 437 -0.093602 16 F s Vector 18 Occ=2.000000D+00 E=-1.341352D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.243729 9 F s 209 0.239805 8 F s 242 0.201329 9 F s 213 0.198234 8 F s 151 0.195676 6 F s 122 0.190269 5 F s 155 0.161278 6 F s 126 0.157111 5 F s 180 0.150224 7 C s 296 0.145621 11 F s Vector 19 Occ=2.000000D+00 E=-1.326474D+00 MO Center= 6.7D-02, 4.5D-03, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263701 12 F s 122 0.250949 5 F s 296 -0.252151 11 F s 151 0.225535 6 F s 329 -0.205111 12 F s 126 0.198435 5 F s 300 -0.199050 11 F s 155 0.181141 6 F s 101 0.137423 4 C s 267 -0.127239 10 C s Vector 20 Occ=2.000000D+00 E=-1.312617D+00 MO Center= 1.7D-01, 2.0D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.260128 8 F s 238 0.237942 9 F s 325 -0.222026 12 F s 6 -0.201703 1 F s 213 0.193236 8 F s 64 -0.184741 3 F s 242 0.181168 9 F s 329 -0.162849 12 F s 10 -0.153321 1 F s 296 -0.153527 11 F s Vector 21 Occ=2.000000D+00 E=-1.304952D+00 MO Center= -1.1D+00, 8.8D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.308368 3 F s 6 0.299732 1 F s 68 0.227448 3 F s 10 0.222129 1 F s 122 -0.210848 5 F s 151 -0.169378 6 F s 126 -0.154438 5 F s 238 0.139082 9 F s 35 0.124714 2 C s 155 -0.120123 6 F s Vector 22 Occ=2.000000D+00 E=-1.278161D+00 MO Center= 4.3D-01, -2.4D-01, 1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.403659 16 F s 383 -0.302487 14 F s 445 0.283058 16 F s 387 -0.205609 14 F s 296 -0.193393 11 F s 325 0.159156 12 F s 300 -0.136411 11 F s 437 -0.133579 16 F s 329 0.112136 12 F s 379 0.099812 14 F s Vector 23 Occ=2.000000D+00 E=-1.274405D+00 MO Center= 1.1D+00, -5.0D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.455120 15 F s 383 -0.325453 14 F s 416 0.317093 15 F s 387 -0.232741 14 F s 408 -0.150137 15 F s 441 -0.110082 16 F s 379 0.107712 14 F s 275 -0.105428 10 C s 407 -0.097586 15 F s 445 -0.078711 16 F s Vector 24 Occ=2.000000D+00 E=-1.268523D+00 MO Center= -3.0D-01, -6.3D-01, -8.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.293977 6 F s 209 -0.259444 8 F s 122 -0.239556 5 F s 238 0.224958 9 F s 155 0.219490 6 F s 213 -0.191523 8 F s 126 -0.176167 5 F s 242 0.169323 9 F s 383 0.134133 14 F s 296 -0.132860 11 F s Vector 25 Occ=2.000000D+00 E=-1.264563D+00 MO Center= 2.8D-01, -8.4D-02, -8.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.291394 11 F s 151 0.245903 6 F s 325 -0.242284 12 F s 122 -0.226968 5 F s 300 0.208742 11 F s 441 0.193369 16 F s 329 -0.174420 12 F s 155 0.169643 6 F s 126 -0.162657 5 F s 445 0.136133 16 F s Vector 26 Occ=2.000000D+00 E=-1.261173D+00 MO Center= 6.4D-01, -4.3D-01, -7.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.314704 8 F s 238 -0.303290 9 F s 213 0.231161 8 F s 325 0.225217 12 F s 242 -0.222398 9 F s 296 -0.216508 11 F s 329 0.167873 12 F s 122 -0.165701 5 F s 300 -0.160520 11 F s 151 0.143288 6 F s Vector 27 Occ=2.000000D+00 E=-1.249047D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400493 3 F s 6 0.396924 1 F s 10 0.277357 1 F s 68 -0.276882 3 F s 60 0.131903 3 F s 2 -0.130926 1 F s 151 0.128616 6 F s 122 -0.122299 5 F s 155 0.095093 6 F s 126 -0.093084 5 F s Vector 28 Occ=2.000000D+00 E=-8.603474D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289613 7 C s 267 0.263909 10 C s 93 0.244632 4 C s 275 -0.170032 10 C s 101 -0.166393 4 C s 43 0.156844 2 C s 362 0.139630 13 C s 354 0.133803 13 C s 188 -0.127221 7 C s 35 0.121300 2 C s Vector 29 Occ=2.000000D+00 E=-8.210721D-01 MO Center= -3.0D-01, 1.3D-01, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.277222 4 C s 267 -0.254942 10 C s 35 0.240915 2 C s 354 -0.216204 13 C s 101 -0.189907 4 C s 275 0.158899 10 C s 151 -0.119652 6 F s 296 0.108180 11 F s 122 -0.104434 5 F s 155 -0.102904 6 F s Vector 30 Occ=2.000000D+00 E=-7.752722D-01 MO Center= -1.5D-01, 5.7D-02, -8.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.332244 7 C s 180 -0.291556 7 C s 35 0.253896 2 C s 354 0.251436 13 C s 362 -0.195500 13 C s 238 0.113910 9 F s 209 0.112850 8 F s 43 -0.110733 2 C s 270 0.111102 10 C pz 213 0.105662 8 F s Vector 31 Occ=2.000000D+00 E=-7.333876D-01 MO Center= 4.4D-02, -2.8D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.488433 10 C s 101 -0.343417 4 C s 362 -0.325141 13 C s 354 0.242733 13 C s 43 0.222559 2 C s 267 -0.202464 10 C s 35 -0.199061 2 C s 93 0.182520 4 C s 181 -0.123445 7 C px 412 -0.098784 15 F s Vector 32 Occ=2.000000D+00 E=-6.960979D-01 MO Center= 1.5D-01, -1.7D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.487286 7 C s 101 -0.431990 4 C s 275 -0.373857 10 C s 93 0.170834 4 C s 362 0.171546 13 C s 180 -0.169539 7 C s 43 0.145558 2 C s 354 -0.139201 13 C s 267 0.138168 10 C s 35 -0.127725 2 C s Vector 33 Occ=2.000000D+00 E=-6.633812D-01 MO Center= 3.6D-03, -1.0D-01, 5.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.254151 4 C s 188 -0.223583 7 C s 43 -0.173475 2 C s 275 0.173470 10 C s 270 0.131651 10 C pz 357 -0.117422 13 C pz 94 0.113296 4 C px 35 0.110199 2 C s 125 0.110380 5 F pz 93 -0.105959 4 C s Vector 34 Occ=2.000000D+00 E=-6.538983D-01 MO Center= 8.6D-01, -1.9D-01, 8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.203818 13 C s 275 0.186382 10 C s 413 0.141288 15 F px 268 -0.112463 10 C px 357 -0.110379 13 C pz 415 0.110245 15 F pz 412 0.107697 15 F s 327 0.106937 12 F py 417 0.106608 15 F px 188 0.104517 7 C s Vector 35 Occ=2.000000D+00 E=-6.513885D-01 MO Center= 4.4D-01, -1.3D-01, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.378225 7 C s 275 -0.334034 10 C s 442 0.176872 16 F px 327 -0.145968 12 F py 446 0.132296 16 F px 445 -0.125826 16 F s 355 -0.124381 13 C px 356 0.124957 13 C py 438 0.122933 16 F px 441 -0.116405 16 F s Vector 36 Occ=2.000000D+00 E=-6.398158D-01 MO Center= -3.3D-01, -3.7D-01, 3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.393521 4 C s 43 -0.264693 2 C s 211 -0.156742 8 F py 125 0.135133 5 F pz 97 0.125707 4 C s 442 -0.124864 16 F px 215 -0.124105 8 F py 182 0.112519 7 C py 129 0.109649 5 F pz 207 -0.108877 8 F py Vector 37 Occ=2.000000D+00 E=-6.335926D-01 MO Center= -2.4D-01, 1.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.296632 10 C s 188 0.292309 7 C s 9 -0.138569 1 F pz 37 0.132547 2 C py 39 -0.127795 2 C s 385 0.117965 14 F py 13 -0.111860 1 F pz 95 -0.112331 4 C py 184 0.100951 7 C s 241 -0.100749 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311560D-01 MO Center= -2.1D-01, -2.7D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.219238 4 C s 188 -0.154175 7 C s 96 -0.146180 4 C pz 413 0.134131 15 F px 154 0.122165 6 F pz 355 -0.114513 13 C px 415 0.113696 15 F pz 385 0.110054 14 F py 153 0.106850 6 F py 416 0.107041 15 F s Vector 39 Occ=2.000000D+00 E=-6.136065D-01 MO Center= -2.9D-01, 2.9D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.178176 10 C s 67 0.123043 3 F pz 124 -0.112360 5 F py 183 0.110695 7 C pz 327 0.109074 12 F py 154 0.106949 6 F pz 38 -0.106292 2 C pz 43 -0.106620 2 C s 96 -0.100262 4 C pz 240 0.100003 9 F py Vector 40 Occ=2.000000D+00 E=-6.090156D-01 MO Center= 6.8D-01, 2.3D-01, 8.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.223049 11 F px 101 -0.163853 4 C s 301 0.164627 11 F px 268 -0.153549 10 C px 293 0.153815 11 F px 275 0.146755 10 C s 327 -0.129799 12 F py 300 0.123827 11 F s 43 0.111151 2 C s 264 -0.101639 10 C px Vector 41 Occ=2.000000D+00 E=-6.010387D-01 MO Center= -2.8D-02, -6.4D-02, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.208376 4 C s 241 -0.181145 9 F pz 211 0.177653 8 F py 188 -0.169178 7 C s 9 0.135410 1 F pz 245 -0.132225 9 F pz 182 -0.129075 7 C py 215 0.126566 8 F py 237 -0.125001 9 F pz 207 0.122272 8 F py Vector 42 Occ=2.000000D+00 E=-5.896033D-01 MO Center= -8.5D-01, 7.2D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193104 2 C px 67 0.170874 3 F pz 43 -0.157451 2 C s 7 0.153067 1 F px 39 -0.136889 2 C s 188 -0.137295 7 C s 71 0.135976 3 F pz 32 0.130444 2 C px 11 0.129563 1 F px 211 0.128270 8 F py Vector 43 Occ=2.000000D+00 E=-5.873413D-01 MO Center= -1.2D+00, 6.5D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.199276 7 C s 9 -0.175543 1 F pz 38 0.165615 2 C pz 275 -0.151385 10 C s 65 0.139172 3 F px 154 0.139188 6 F pz 8 -0.136516 1 F py 13 -0.131421 1 F pz 96 -0.125728 4 C pz 5 -0.120736 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288769D-01 MO Center= 1.1D+00, -1.4D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.355741 10 C s 188 -0.309410 7 C s 326 0.192915 12 F px 101 0.189590 4 C s 362 -0.172422 13 C s 330 0.169635 12 F px 298 0.158840 11 F py 415 -0.148112 15 F pz 302 0.137361 11 F py 386 -0.136949 14 F pz Vector 45 Occ=2.000000D+00 E=-5.214807D-01 MO Center= -1.0D-02, -4.6D-01, -3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.269135 4 C s 43 -0.179708 2 C s 152 -0.160473 6 F px 299 0.157921 11 F pz 123 -0.152653 5 F px 239 -0.150639 9 F px 127 -0.140819 5 F px 303 0.137356 11 F pz 156 -0.134681 6 F px 243 -0.131670 9 F px Vector 46 Occ=2.000000D+00 E=-5.152266D-01 MO Center= 5.9D-01, -4.3D-01, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.240519 7 C s 275 -0.205838 10 C s 443 -0.203973 16 F py 386 0.196802 14 F pz 447 -0.171139 16 F py 390 0.163248 14 F pz 414 -0.146128 15 F py 415 -0.143374 15 F pz 439 -0.142204 16 F py 382 0.136986 14 F pz Vector 47 Occ=2.000000D+00 E=-5.143229D-01 MO Center= 1.8D-01, -2.6D-01, 9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.476451 7 C s 101 -0.353735 4 C s 275 -0.224537 10 C s 444 0.215788 16 F pz 448 0.182466 16 F pz 384 -0.161697 14 F px 440 0.150121 16 F pz 328 0.144635 12 F pz 388 -0.137199 14 F px 414 0.127712 15 F py Vector 48 Occ=2.000000D+00 E=-5.070601D-01 MO Center= -8.9D-02, -2.6D-01, 3.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.189726 14 F px 388 0.163097 14 F px 153 0.161009 6 F py 157 0.138771 6 F py 380 0.132638 14 F px 8 0.126539 1 F py 414 -0.119812 15 F py 212 0.118159 8 F pz 149 0.112006 6 F py 12 0.111324 1 F py Vector 49 Occ=2.000000D+00 E=-5.018334D-01 MO Center= -1.5D-01, 3.6D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.416591 7 C s 101 0.409996 4 C s 328 0.235121 12 F pz 189 0.214598 7 C px 332 0.208116 12 F pz 102 0.183215 4 C px 124 -0.165996 5 F py 324 0.164438 12 F pz 8 -0.143762 1 F py 128 -0.140389 5 F py Vector 50 Occ=2.000000D+00 E=-4.924588D-01 MO Center= 1.2D-01, 9.3D-02, 9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.298547 7 C s 101 -0.190276 4 C s 66 -0.155506 3 F py 210 0.150024 8 F px 328 -0.150363 12 F pz 70 -0.137341 3 F py 275 -0.136374 10 C s 332 -0.132794 12 F pz 214 0.125887 8 F px 443 -0.112622 16 F py Vector 51 Occ=2.000000D+00 E=-4.876495D-01 MO Center= -9.6D-01, -4.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.506078 10 C s 188 -0.358429 7 C s 362 -0.253225 13 C s 101 0.249165 4 C s 152 0.214822 6 F px 123 -0.194517 5 F px 156 0.181442 6 F px 153 -0.179733 6 F py 127 -0.171393 5 F px 157 -0.157074 6 F py Vector 52 Occ=2.000000D+00 E=-4.856811D-01 MO Center= 8.1D-01, -1.1D-01, -8.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.564441 4 C s 43 -0.304917 2 C s 299 -0.225908 11 F pz 239 -0.222866 9 F px 303 -0.197266 11 F pz 243 -0.193570 9 F px 295 -0.157841 11 F pz 235 -0.155764 9 F px 444 -0.150052 16 F pz 188 -0.143780 7 C s Vector 53 Occ=2.000000D+00 E=-4.801393D-01 MO Center= 8.9D-02, -1.5D-01, 5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.330005 10 C s 188 -0.230103 7 C s 386 -0.187486 14 F pz 390 -0.172105 14 F pz 413 -0.138750 15 F px 414 -0.134327 15 F py 382 -0.131743 14 F pz 65 -0.129011 3 F px 212 0.124721 8 F pz 189 -0.118505 7 C px Vector 54 Occ=2.000000D+00 E=-4.736731D-01 MO Center= 2.2D-01, -3.3D-02, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.377810 10 C s 188 -0.289015 7 C s 210 0.202756 8 F px 362 -0.184506 13 C s 214 0.173699 8 F px 65 -0.144162 3 F px 206 0.141530 8 F px 239 -0.140545 9 F px 443 0.128180 16 F py 69 -0.124089 3 F px Vector 55 Occ=2.000000D+00 E=-4.704917D-01 MO Center= 1.2D-02, 3.6D-01, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.170202 1 F px 413 0.161798 15 F px 11 0.147052 1 F px 299 -0.136709 11 F pz 417 0.135181 15 F px 275 0.131763 10 C s 65 -0.130812 3 F px 415 -0.125105 15 F pz 444 0.122171 16 F pz 3 0.118683 1 F px Vector 56 Occ=2.000000D+00 E=-4.658609D-01 MO Center= -1.6D-01, -3.7D-01, -9.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.370650 7 C s 152 -0.169547 6 F px 210 0.152332 8 F px 101 -0.149477 4 C s 156 -0.150196 6 F px 153 -0.142396 6 F py 241 -0.133366 9 F pz 214 0.131763 8 F px 326 0.130054 12 F px 157 -0.128659 6 F py Vector 57 Occ=2.000000D+00 E=-4.633742D-01 MO Center= 6.0D-01, -2.8D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.237103 11 F py 302 0.210760 11 F py 294 0.165470 11 F py 188 0.149439 7 C s 414 -0.148495 15 F py 152 0.137536 6 F px 125 -0.135404 5 F pz 418 -0.131220 15 F py 156 0.124869 6 F px 129 -0.119105 5 F pz Vector 58 Occ=2.000000D+00 E=-4.576408D-01 MO Center= 4.5D-01, 2.4D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.408500 10 C s 326 0.252898 12 F px 101 0.244294 4 C s 330 0.226805 12 F px 43 -0.194735 2 C s 298 -0.177635 11 F py 322 0.176991 12 F px 362 -0.169629 13 C s 188 -0.160746 7 C s 302 -0.157838 11 F py Vector 59 Occ=2.000000D+00 E=-4.569856D-01 MO Center= 3.9D-01, -3.5D-01, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.264864 9 F py 244 0.234102 9 F py 275 0.206924 10 C s 212 -0.191072 8 F pz 236 0.184592 9 F py 216 -0.169677 8 F pz 208 -0.133409 8 F pz 210 0.133084 8 F px 443 -0.132246 16 F py 214 0.122067 8 F px Vector 60 Occ=2.000000D+00 E=-4.536604D-01 MO Center= 2.6D-01, -7.3D-02, 9.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.193083 14 F px 414 0.185219 15 F py 388 0.173278 14 F px 418 0.165015 15 F py 443 -0.157226 16 F py 101 0.152727 4 C s 447 -0.143519 16 F py 380 0.134623 14 F px 410 0.128925 15 F py 66 -0.127769 3 F py Vector 61 Occ=2.000000D+00 E=-4.506758D-01 MO Center= -4.6D-01, 2.3D-01, 6.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204252 4 C s 414 0.149385 15 F py 362 -0.136822 13 C s 418 0.133920 15 F py 66 0.133091 3 F py 384 0.128630 14 F px 65 0.127272 3 F px 124 -0.127572 5 F py 444 -0.126950 16 F pz 388 0.117801 14 F px Vector 62 Occ=2.000000D+00 E=-4.467585D-01 MO Center= -1.3D+00, 1.1D+00, -7.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221658 3 F pz 8 0.211771 1 F py 71 -0.194246 3 F pz 9 -0.192208 1 F pz 12 0.189550 1 F py 13 -0.166934 1 F pz 63 -0.153432 3 F pz 4 0.148425 1 F py 66 -0.140306 3 F py 5 -0.133300 1 F pz Vector 63 Occ=2.000000D+00 E=-4.301034D-01 MO Center= -2.3D-01, 1.6D-01, -1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.187265 10 C s 7 0.158580 1 F px 239 -0.144189 9 F px 101 -0.139826 4 C s 11 0.138786 1 F px 123 0.136589 5 F px 243 -0.135095 9 F px 444 0.122687 16 F pz 127 0.119901 5 F px 65 0.118166 3 F px Vector 64 Occ=2.000000D+00 E=-3.978078D-01 MO Center= 2.7D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172364 10 C pz 328 -0.159806 12 F pz 299 -0.152394 11 F pz 332 -0.151901 12 F pz 303 -0.149129 11 F pz 362 0.144553 13 C s 275 -0.134435 10 C s 357 -0.118787 13 C pz 266 0.117313 10 C pz 65 -0.116253 3 F px Vector 65 Occ=2.000000D+00 E=-3.767137D-01 MO Center= -7.1D-01, 2.1D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.197606 4 C s 43 -0.167684 2 C s 181 -0.151156 7 C px 94 0.145900 4 C px 95 -0.136127 4 C py 65 0.123060 3 F px 275 -0.122943 10 C s 7 0.119666 1 F px 99 -0.119148 4 C py 239 0.116761 9 F px Vector 66 Occ=0.000000D+00 E=-1.552224D-02 MO Center= -1.4D+00, 9.4D-01, -9.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.629120 4 C s 43 -2.818974 2 C s 468 2.007791 17 H s 188 -1.863200 7 C s 275 -1.168747 10 C s 102 0.756167 4 C px 189 0.745490 7 C px 362 0.713043 13 C s 45 0.636057 2 C py 467 0.553684 17 H s Vector 67 Occ=0.000000D+00 E=-1.321977D-02 MO Center= -3.5D-02, -2.1D-01, -6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.966540 2 C s 362 1.893624 13 C s 188 -1.537877 7 C s 101 -1.192190 4 C s 275 -1.089590 10 C s 103 -0.675114 4 C py 278 -0.583682 10 C pz 184 0.501498 7 C s 45 -0.480994 2 C py 365 -0.463987 13 C pz Vector 68 Occ=0.000000D+00 E=-4.068102D-03 MO Center= -2.5D+00, -5.2D-02, -7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.887142 17 H s 43 -2.472885 2 C s 188 -1.448714 7 C s 101 1.168849 4 C s 44 1.140855 2 C px 362 0.634051 13 C s 39 -0.569315 2 C s 190 -0.526160 7 C py 467 0.512169 17 H s 333 0.408982 12 F s Vector 69 Occ=0.000000D+00 E= 1.161200D-02 MO Center= 4.5D-01, 1.8D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.912785 10 C s 362 -2.840968 13 C s 43 -2.381563 2 C s 358 -1.490634 13 C s 188 -1.323262 7 C s 276 -1.314297 10 C px 277 -0.796881 10 C py 420 0.781109 15 F s 189 -0.680973 7 C px 468 0.615351 17 H s Vector 70 Occ=0.000000D+00 E= 3.044783D-02 MO Center= -4.9D-01, -5.7D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.587837 4 C s 43 -4.579183 2 C s 103 1.853169 4 C py 362 -1.475459 13 C s 44 -1.298503 2 C px 45 1.248235 2 C py 102 1.249207 4 C px 191 1.208013 7 C pz 275 -0.814936 10 C s 184 -0.731087 7 C s Vector 71 Occ=0.000000D+00 E= 3.715961D-02 MO Center= -9.9D-01, 7.1D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.033852 4 C s 188 -4.833821 7 C s 43 -2.332328 2 C s 362 1.738110 13 C s 45 1.608021 2 C py 103 1.341582 4 C py 190 -1.235007 7 C py 39 1.176903 2 C s 358 1.082089 13 C s 102 0.971136 4 C px Vector 72 Occ=0.000000D+00 E= 4.075471D-02 MO Center= 6.4D-01, -6.4D-02, 9.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.292492 13 C s 275 6.779026 10 C s 188 4.905603 7 C s 101 -3.632726 4 C s 365 3.104161 13 C pz 278 2.608113 10 C pz 358 1.561068 13 C s 190 1.538681 7 C py 276 -1.296333 10 C px 277 -1.293065 10 C py Vector 73 Occ=0.000000D+00 E= 5.060135D-02 MO Center= 2.0D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.317134 10 C s 43 9.023871 2 C s 188 -9.020567 7 C s 101 -5.187206 4 C s 362 -3.869915 13 C s 103 -3.563024 4 C py 191 -3.041460 7 C pz 276 -2.362194 10 C px 45 -2.066722 2 C py 468 -1.596677 17 H s Vector 74 Occ=0.000000D+00 E= 5.217593D-02 MO Center= -8.6D-03, 5.0D-01, 5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.198192 4 C s 275 -5.909647 10 C s 43 -4.753560 2 C s 362 3.245453 13 C s 103 1.730986 4 C py 277 1.542770 10 C py 276 1.496919 10 C px 363 1.497660 13 C px 468 1.333694 17 H s 188 -1.180864 7 C s Vector 75 Occ=0.000000D+00 E= 6.578894D-02 MO Center= 2.2D-01, 2.8D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.001992 10 C s 362 -4.390584 13 C s 276 -2.467793 10 C px 189 -1.491234 7 C px 102 -1.277094 4 C px 365 1.190552 13 C pz 45 1.179134 2 C py 188 -1.080847 7 C s 271 -1.042215 10 C s 46 -0.932378 2 C pz Vector 76 Occ=0.000000D+00 E= 6.824272D-02 MO Center= 3.9D-02, -6.0D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.061605 7 C s 101 -18.105334 4 C s 275 -14.681844 10 C s 43 6.978372 2 C s 102 -4.380383 4 C px 362 4.400048 13 C s 276 3.596197 10 C px 190 3.263322 7 C py 191 3.138349 7 C pz 103 -2.986836 4 C py Vector 77 Occ=0.000000D+00 E= 7.235772D-02 MO Center= -3.9D-01, -5.0D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.333271 4 C s 188 -7.771174 7 C s 275 6.879417 10 C s 362 -4.442607 13 C s 43 -3.590286 2 C s 104 2.932154 4 C pz 191 -2.710019 7 C pz 103 1.720400 4 C py 102 1.593250 4 C px 365 1.552723 13 C pz Vector 78 Occ=0.000000D+00 E= 7.626857D-02 MO Center= -3.3D-01, 3.0D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.474661 4 C s 43 -14.254504 2 C s 188 -7.199780 7 C s 103 4.165457 4 C py 45 3.201016 2 C py 468 2.977537 17 H s 275 2.186385 10 C s 190 -1.800383 7 C py 364 -1.739543 13 C py 97 -1.611189 4 C s Vector 79 Occ=0.000000D+00 E= 9.014361D-02 MO Center= 1.7D-01, -5.3D-01, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.864745 2 C s 101 -1.692941 4 C s 104 1.664794 4 C pz 363 -1.650139 13 C px 276 1.545645 10 C px 190 -1.272578 7 C py 46 -1.254352 2 C pz 364 1.248000 13 C py 102 1.178812 4 C px 191 1.095246 7 C pz Vector 80 Occ=0.000000D+00 E= 9.634816D-02 MO Center= -2.7D-01, -9.8D-02, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.739666 2 C s 362 4.169034 13 C s 101 -3.595924 4 C s 468 -3.034402 17 H s 365 -2.236889 13 C pz 45 -2.072190 2 C py 277 -2.064048 10 C py 188 -1.805403 7 C s 184 -1.735703 7 C s 39 1.711377 2 C s Vector 81 Occ=0.000000D+00 E= 9.919765D-02 MO Center= -8.2D-02, 1.2D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.703763 10 C s 277 -3.776008 10 C py 362 -3.148095 13 C s 43 -3.130312 2 C s 102 -2.673747 4 C px 191 -2.648539 7 C pz 45 2.160237 2 C py 189 -2.009356 7 C px 101 1.914399 4 C s 104 1.669854 4 C pz Vector 82 Occ=0.000000D+00 E= 1.037902D-01 MO Center= -4.9D-01, 4.4D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.746112 4 C s 275 -9.334947 10 C s 102 5.189984 4 C px 44 -4.588349 2 C px 276 3.282603 10 C px 468 -3.291027 17 H s 278 2.623977 10 C pz 277 2.227547 10 C py 43 -1.907776 2 C s 159 -1.458303 6 F s Vector 83 Occ=0.000000D+00 E= 1.061705D-01 MO Center= -1.4D+00, 1.5D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.681534 4 C s 188 -12.745412 7 C s 43 -10.427151 2 C s 468 5.315840 17 H s 189 3.830708 7 C px 102 3.809168 4 C px 275 -2.596555 10 C s 362 2.147434 13 C s 104 -1.950880 4 C pz 44 1.814715 2 C px Vector 84 Occ=0.000000D+00 E= 1.099924D-01 MO Center= -3.7D-01, 2.4D-02, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.990864 10 C s 362 -12.363836 13 C s 188 -7.471363 7 C s 365 4.004942 13 C pz 468 -3.923793 17 H s 104 -3.198820 4 C pz 101 2.603045 4 C s 271 2.083560 10 C s 276 -2.006257 10 C px 358 -1.950934 13 C s Vector 85 Occ=0.000000D+00 E= 1.160320D-01 MO Center= -6.8D-01, 3.1D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.106299 10 C s 43 4.000493 2 C s 278 2.231186 10 C pz 277 1.765952 10 C py 46 1.457304 2 C pz 103 1.399149 4 C py 276 1.333600 10 C px 101 -1.292757 4 C s 190 -1.267678 7 C py 364 -1.256807 13 C py Vector 86 Occ=0.000000D+00 E= 1.175209D-01 MO Center= -1.2D+00, 5.4D-01, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.813361 4 C s 43 -10.454607 2 C s 468 -4.615457 17 H s 45 4.557517 2 C py 103 4.523771 4 C py 102 -3.898113 4 C px 44 -3.447501 2 C px 275 2.013816 10 C s 362 1.951727 13 C s 46 -1.893810 2 C pz Vector 87 Occ=0.000000D+00 E= 1.293731D-01 MO Center= 2.2D-01, 1.0D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.588719 10 C s 188 -22.131061 7 C s 362 -22.005340 13 C s 101 18.652318 4 C s 43 -12.167165 2 C s 191 -7.114768 7 C pz 278 6.409405 10 C pz 365 5.038097 13 C pz 276 -4.847827 10 C px 190 -4.445801 7 C py Vector 88 Occ=0.000000D+00 E= 1.407458D-01 MO Center= 4.8D-01, -1.3D-01, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.671169 4 C s 188 -17.398817 7 C s 189 13.786881 7 C px 275 -7.799671 10 C s 102 6.370365 4 C px 43 -4.728751 2 C s 276 -3.812266 10 C px 278 3.676982 10 C pz 44 -3.106486 2 C px 362 3.043078 13 C s Vector 89 Occ=0.000000D+00 E= 1.500323D-01 MO Center= -1.1D-01, -9.5D-02, -4.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.712308 7 C s 275 -38.994398 10 C s 101 -18.060842 4 C s 102 -11.133575 4 C px 278 10.540967 10 C pz 43 -9.482016 2 C s 191 9.254115 7 C pz 276 8.312962 10 C px 190 6.065925 7 C py 104 -5.153697 4 C pz Vector 90 Occ=0.000000D+00 E= 1.563883D-01 MO Center= 4.0D-01, -1.7D-02, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.497403 13 C s 43 -16.481592 2 C s 278 -13.225355 10 C pz 189 -9.717022 7 C px 103 8.198590 4 C py 102 -7.289338 4 C px 275 -6.356804 10 C s 190 -6.174483 7 C py 365 -5.241257 13 C pz 188 -4.436429 7 C s Vector 91 Occ=0.000000D+00 E= 1.594394D-01 MO Center= 6.3D-01, -2.3D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -39.247840 10 C s 101 38.095967 4 C s 189 13.439580 7 C px 362 13.233893 13 C s 188 -10.953473 7 C s 191 8.139676 7 C pz 102 7.871966 4 C px 277 7.784820 10 C py 276 4.780703 10 C px 190 -3.948916 7 C py Vector 92 Occ=0.000000D+00 E= 1.649855D-01 MO Center= 3.4D-01, 7.9D-02, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.931410 2 C s 188 17.735062 7 C s 362 -15.004607 13 C s 278 12.365934 10 C pz 275 -10.547924 10 C s 101 -8.773626 4 C s 103 -7.657927 4 C py 189 7.443472 7 C px 191 6.460287 7 C pz 190 5.973563 7 C py Vector 93 Occ=0.000000D+00 E= 1.707470D-01 MO Center= -5.5D-01, -2.9D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.008778 2 C s 188 -30.052756 7 C s 101 -20.870802 4 C s 103 -12.883158 4 C py 362 9.749369 13 C s 45 -7.098800 2 C py 191 -6.548152 7 C pz 102 5.506110 4 C px 189 5.315004 7 C px 44 3.847197 2 C px Vector 94 Occ=0.000000D+00 E= 1.798496D-01 MO Center= 3.1D-01, -2.7D-01, 8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.160401 7 C s 362 -15.097873 13 C s 101 -14.194222 4 C s 43 8.053267 2 C s 278 6.983391 10 C pz 103 -3.817127 4 C py 365 3.794820 13 C pz 190 2.963566 7 C py 271 1.989916 10 C s 191 1.847087 7 C pz Vector 95 Occ=0.000000D+00 E= 1.863717D-01 MO Center= -5.9D-01, 6.7D-01, -5.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.455298 2 C s 362 -9.896613 13 C s 189 8.483964 7 C px 102 7.901145 4 C px 188 -7.272021 7 C s 101 6.176452 4 C s 278 5.933755 10 C pz 103 -4.765669 4 C py 275 -4.636668 10 C s 45 -3.859943 2 C py Vector 96 Occ=0.000000D+00 E= 1.892995D-01 MO Center= -1.7D-02, -7.0D-02, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.836195 10 C s 188 -31.038433 7 C s 362 -30.505362 13 C s 101 29.270349 4 C s 43 -8.144777 2 C s 276 -7.986694 10 C px 365 7.666026 13 C pz 102 5.928698 4 C px 278 4.347138 10 C pz 44 -3.587886 2 C px Vector 97 Occ=0.000000D+00 E= 1.999398D-01 MO Center= -1.5D+00, 4.3D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.150024 4 C s 43 -28.575899 2 C s 188 -22.143957 7 C s 362 11.195088 13 C s 275 -9.840487 10 C s 103 8.591439 4 C py 45 6.200999 2 C py 102 5.344180 4 C px 278 -4.947889 10 C pz 97 -3.490104 4 C s Vector 98 Occ=0.000000D+00 E= 2.094282D-01 MO Center= -3.2D-01, 1.2D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.749734 4 C s 188 -18.884190 7 C s 43 -10.643787 2 C s 362 -8.788209 13 C s 275 7.818983 10 C s 102 6.523162 4 C px 189 6.381924 7 C px 468 4.327215 17 H s 39 -4.010498 2 C s 467 3.117467 17 H s Vector 99 Occ=0.000000D+00 E= 2.156624D-01 MO Center= -3.9D-02, -7.7D-02, 8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.549707 10 C s 101 -19.720101 4 C s 43 19.597953 2 C s 362 -17.015884 13 C s 103 -6.573939 4 C py 188 -6.049973 7 C s 278 4.524839 10 C pz 276 -4.102512 10 C px 45 -3.885547 2 C py 365 3.735697 13 C pz Vector 100 Occ=0.000000D+00 E= 2.215036D-01 MO Center= -4.4D-01, 6.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.274717 2 C s 362 -3.211180 13 C s 271 -3.179348 10 C s 189 2.775332 7 C px 101 2.667017 4 C s 278 2.136394 10 C pz 102 2.090763 4 C px 103 -1.860812 4 C py 190 1.836426 7 C py 39 1.723379 2 C s Vector 101 Occ=0.000000D+00 E= 2.313384D-01 MO Center= 5.2D-01, -1.6D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.832577 7 C s 275 -27.207638 10 C s 101 -14.084483 4 C s 191 6.621346 7 C pz 43 4.488225 2 C s 278 4.353568 10 C pz 362 3.792529 13 C s 277 3.745712 10 C py 190 2.943767 7 C py 271 -2.847760 10 C s Vector 102 Occ=0.000000D+00 E= 2.361157D-01 MO Center= -2.6D-01, 5.5D-02, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.317854 4 C s 188 -19.042432 7 C s 43 -13.948745 2 C s 275 14.009709 10 C s 362 -6.310726 13 C s 45 3.282044 2 C py 102 3.292456 4 C px 39 3.112295 2 C s 103 3.069833 4 C py 184 2.880992 7 C s Vector 103 Occ=0.000000D+00 E= 2.385371D-01 MO Center= -3.2D-01, -3.1D-03, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.621807 7 C s 101 -16.298734 4 C s 275 11.113069 10 C s 362 -10.925206 13 C s 189 -7.169072 7 C px 97 -5.511251 4 C s 102 -5.377833 4 C px 39 3.679459 2 C s 365 3.052088 13 C pz 43 -2.910277 2 C s Vector 104 Occ=0.000000D+00 E= 2.458317D-01 MO Center= 3.8D-01, 2.5D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.661235 4 C s 43 -9.889846 2 C s 358 8.878167 13 C s 362 -7.664033 13 C s 278 4.182947 10 C pz 188 3.914490 7 C s 275 3.895596 10 C s 449 -3.273191 16 F s 189 2.904248 7 C px 420 -2.741978 15 F s Vector 105 Occ=0.000000D+00 E= 2.494307D-01 MO Center= -2.7D-01, 2.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.313310 4 C s 275 -23.383080 10 C s 43 -11.707302 2 C s 189 6.133358 7 C px 362 5.973930 13 C s 191 4.761959 7 C pz 277 4.514355 10 C py 358 -4.278501 13 C s 97 -3.860874 4 C s 103 3.737063 4 C py Vector 106 Occ=0.000000D+00 E= 2.533267D-01 MO Center= 8.0D-02, -1.0D-01, 2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.933100 10 C s 188 -6.466189 7 C s 43 5.100687 2 C s 101 -2.937290 4 C s 276 -2.450711 10 C px 362 -2.350479 13 C s 97 2.218071 4 C s 130 -1.919196 5 F s 104 -1.619191 4 C pz 103 -1.598588 4 C py Vector 107 Occ=0.000000D+00 E= 2.652599D-01 MO Center= 1.1D-01, -4.3D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.653423 4 C s 188 -12.210185 7 C s 43 -7.399624 2 C s 358 6.581473 13 C s 184 -5.265839 7 C s 102 2.866997 4 C px 189 2.689841 7 C px 246 2.628796 9 F s 97 -2.273243 4 C s 391 -2.155780 14 F s Vector 108 Occ=0.000000D+00 E= 2.702873D-01 MO Center= 4.6D-01, -3.7D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.145856 4 C s 188 -21.428268 7 C s 275 18.692316 10 C s 43 -15.943712 2 C s 362 -10.417973 13 C s 184 6.405932 7 C s 102 3.876029 4 C px 103 3.728821 4 C py 189 3.721623 7 C px 276 -3.597294 10 C px Vector 109 Occ=0.000000D+00 E= 2.741025D-01 MO Center= 6.1D-01, 6.8D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -14.353238 10 C s 188 13.442024 7 C s 271 6.519351 10 C s 101 -6.465320 4 C s 362 5.892541 13 C s 39 -3.512545 2 C s 43 3.341630 2 C s 276 3.261351 10 C px 97 -2.690372 4 C s 304 -2.554194 11 F s Vector 110 Occ=0.000000D+00 E= 2.814575D-01 MO Center= -2.9D-02, -5.4D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 30.358890 10 C s 362 -16.748351 13 C s 101 -15.599227 4 C s 189 -5.356856 7 C px 365 4.935170 13 C pz 43 4.515207 2 C s 191 -4.463100 7 C pz 276 -4.059217 10 C px 277 -3.838151 10 C py 358 3.752207 13 C s Vector 111 Occ=0.000000D+00 E= 2.912081D-01 MO Center= -4.0D-02, 3.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.909145 4 C s 188 -22.621777 7 C s 275 -12.426028 10 C s 189 8.811232 7 C px 39 -8.552740 2 C s 102 6.877569 4 C px 271 -5.126536 10 C s 468 5.091337 17 H s 44 4.534372 2 C px 304 3.581638 11 F s Vector 112 Occ=0.000000D+00 E= 3.019887D-01 MO Center= -3.1D-01, -4.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.934504 7 C s 101 -18.683011 4 C s 275 -12.413858 10 C s 102 -5.082892 4 C px 191 4.353187 7 C pz 276 3.554802 10 C px 103 -3.495811 4 C py 190 3.457860 7 C py 189 -3.215661 7 C px 278 3.216280 10 C pz Vector 113 Occ=0.000000D+00 E= 3.101778D-01 MO Center= 1.7D-01, -3.3D-01, 7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.034116 7 C s 275 -18.716961 10 C s 101 12.148669 4 C s 43 -8.652726 2 C s 97 6.769291 4 C s 191 6.504589 7 C pz 278 5.894308 10 C pz 362 -5.411450 13 C s 159 -3.486426 6 F s 189 3.288984 7 C px Vector 114 Occ=0.000000D+00 E= 3.130204D-01 MO Center= -5.6D-02, -5.6D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.408722 7 C s 275 -15.498028 10 C s 43 -4.920919 2 C s 191 4.840702 7 C pz 101 4.666399 4 C s 358 -3.815003 13 C s 190 3.521718 7 C py 276 3.112112 10 C px 103 3.014713 4 C py 246 -2.411357 9 F s Vector 115 Occ=0.000000D+00 E= 3.168771D-01 MO Center= 2.0D-01, 5.2D-01, -8.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.957016 10 C s 184 4.653596 7 C s 101 -3.910187 4 C s 104 -2.075059 4 C pz 276 -2.006024 10 C px 39 -1.930638 2 C s 420 -1.929841 15 F s 72 1.909886 3 F s 102 -1.910419 4 C px 43 -1.883747 2 C s Vector 116 Occ=0.000000D+00 E= 3.210699D-01 MO Center= 8.6D-01, 2.1D-01, 7.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.017194 10 C s 101 -8.110886 4 C s 188 5.894332 7 C s 276 -3.992258 10 C px 362 -3.499598 13 C s 39 -2.922391 2 C s 189 -2.801472 7 C px 391 -2.749594 14 F s 271 2.448525 10 C s 184 -2.364261 7 C s Vector 117 Occ=0.000000D+00 E= 3.265017D-01 MO Center= 5.7D-01, 3.2D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.190529 10 C s 358 -3.765109 13 C s 44 2.930903 2 C px 101 -2.356329 4 C s 39 -2.336297 2 C s 188 -2.263702 7 C s 468 2.182401 17 H s 190 -1.969320 7 C py 184 -1.835886 7 C s 363 1.775157 13 C px Vector 118 Occ=0.000000D+00 E= 3.309336D-01 MO Center= 3.7D-01, -5.0D-01, 9.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.330360 4 C s 362 -4.978536 13 C s 43 -4.828763 2 C s 188 3.430174 7 C s 278 3.055639 10 C pz 102 2.157221 4 C px 97 -2.121608 4 C s 358 1.608676 13 C s 420 1.569382 15 F s 271 1.553332 10 C s Vector 119 Occ=0.000000D+00 E= 3.340346D-01 MO Center= 4.9D-01, 1.8D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.992097 4 C s 362 -7.658519 13 C s 278 6.182486 10 C pz 102 3.657974 4 C px 43 -3.522678 2 C s 97 3.127107 4 C s 189 2.673074 7 C px 271 -2.598289 10 C s 159 -2.391657 6 F s 103 2.198971 4 C py Vector 120 Occ=0.000000D+00 E= 3.398854D-01 MO Center= -3.5D-01, -1.4D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.311884 10 C s 362 -13.781074 13 C s 101 -5.574167 4 C s 188 5.430373 7 C s 102 -3.964717 4 C px 278 3.462237 10 C pz 277 -3.348029 10 C py 365 2.809186 13 C pz 276 -2.498876 10 C px 304 -2.319338 11 F s Vector 121 Occ=0.000000D+00 E= 3.519046D-01 MO Center= -6.3D-01, -2.6D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.921804 2 C s 101 -10.421775 4 C s 275 -4.361897 10 C s 102 3.368358 4 C px 103 -3.359115 4 C py 39 3.013186 2 C s 104 2.643800 4 C pz 188 2.631936 7 C s 276 2.371054 10 C px 14 -2.354304 1 F s Vector 122 Occ=0.000000D+00 E= 3.557528D-01 MO Center= -3.9D-01, 8.5D-01, -8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.730746 4 C px 271 -3.370995 10 C s 191 2.602332 7 C pz 278 -2.209147 10 C pz 188 -2.123910 7 C s 72 1.929401 3 F s 43 -1.909769 2 C s 190 -1.893733 7 C py 217 -1.857327 8 F s 101 1.824288 4 C s Vector 123 Occ=0.000000D+00 E= 3.560571D-01 MO Center= -1.8D-01, 2.3D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.945759 4 C s 43 -3.414804 2 C s 362 -3.382389 13 C s 97 -2.634501 4 C s 468 2.156533 17 H s 39 -2.002958 2 C s 14 -1.917616 1 F s 278 1.739466 10 C pz 44 1.705773 2 C px 188 1.708928 7 C s Vector 124 Occ=0.000000D+00 E= 3.634766D-01 MO Center= 1.2D-01, -4.3D-01, 9.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.311363 7 C pz 189 4.162608 7 C px 43 4.042815 2 C s 362 -3.435074 13 C s 101 -3.361131 4 C s 130 2.298915 5 F s 104 -2.211143 4 C pz 188 2.108369 7 C s 103 -2.032267 4 C py 333 -1.981385 12 F s Vector 125 Occ=0.000000D+00 E= 3.677463D-01 MO Center= 3.1D-02, -6.3D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.949812 10 C s 188 -5.794082 7 C s 101 4.297812 4 C s 190 -3.834683 7 C py 362 -3.710401 13 C s 102 -3.533222 4 C px 278 2.994843 10 C pz 39 2.842960 2 C s 246 2.491675 9 F s 43 -2.465369 2 C s Vector 126 Occ=0.000000D+00 E= 3.720005D-01 MO Center= -7.9D-02, 6.2D-02, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.685586 2 C s 101 -9.584909 4 C s 103 -4.804789 4 C py 39 4.525464 2 C s 97 -4.167041 4 C s 277 -3.993430 10 C py 278 -3.493036 10 C pz 190 2.873956 7 C py 364 2.745786 13 C py 468 -2.518392 17 H s Vector 127 Occ=0.000000D+00 E= 3.734870D-01 MO Center= -8.9D-01, 6.6D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.778459 13 C s 43 -7.683733 2 C s 97 -4.344427 4 C s 275 -4.356030 10 C s 468 4.206467 17 H s 184 2.574446 7 C s 277 -2.461001 10 C py 358 -2.371873 13 C s 365 -2.306621 13 C pz 190 2.191576 7 C py Vector 128 Occ=0.000000D+00 E= 3.839480D-01 MO Center= 8.3D-02, 2.2D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.359426 10 C s 362 -6.005916 13 C s 43 -5.769513 2 C s 276 -5.729562 10 C px 184 -4.654806 7 C s 104 4.620978 4 C pz 101 3.162894 4 C s 271 3.112849 10 C s 191 -2.738241 7 C pz 189 2.636310 7 C px Vector 129 Occ=0.000000D+00 E= 3.861245D-01 MO Center= -1.7D-01, 9.0D-02, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.360211 2 C s 101 -5.840501 4 C s 104 -5.282256 4 C pz 189 5.224263 7 C px 275 -4.286511 10 C s 103 -3.925461 4 C py 39 3.825404 2 C s 188 3.781103 7 C s 191 3.523786 7 C pz 278 3.450459 10 C pz Vector 130 Occ=0.000000D+00 E= 3.939144D-01 MO Center= -3.8D-01, 5.5D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.094846 4 C s 43 -22.015929 2 C s 275 -8.794783 10 C s 362 -7.713429 13 C s 188 7.325146 7 C s 191 4.013181 7 C pz 45 3.741881 2 C py 420 3.594341 15 F s 189 3.437286 7 C px 271 3.445420 10 C s Vector 131 Occ=0.000000D+00 E= 4.060321D-01 MO Center= 1.3D-01, -4.3D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.214058 7 C s 43 -16.504424 2 C s 189 -12.649965 7 C px 103 8.916759 4 C py 101 -8.220568 4 C s 275 7.985651 10 C s 102 -7.563587 4 C px 278 -5.382726 10 C pz 362 -5.246413 13 C s 190 -4.601908 7 C py Vector 132 Occ=0.000000D+00 E= 4.091012D-01 MO Center= -1.2D-01, -1.1D-02, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.370992 7 C s 275 -24.529919 10 C s 278 11.024157 10 C pz 191 7.951327 7 C pz 190 7.760274 7 C py 362 -5.186885 13 C s 101 -4.991827 4 C s 189 4.518306 7 C px 104 -4.431736 4 C pz 276 3.488783 10 C px Vector 133 Occ=0.000000D+00 E= 4.132725D-01 MO Center= -1.1D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 27.855858 10 C s 188 -23.783111 7 C s 362 -14.212598 13 C s 43 -10.803582 2 C s 101 9.032843 4 C s 191 -6.790959 7 C pz 271 4.363476 10 C s 278 3.743160 10 C pz 277 -3.616722 10 C py 276 -3.476534 10 C px Vector 134 Occ=0.000000D+00 E= 4.179956D-01 MO Center= 2.8D-01, 1.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.481342 4 C s 188 -34.947566 7 C s 43 -18.117427 2 C s 362 9.832019 13 C s 189 8.690785 7 C px 275 -8.010749 10 C s 103 6.521014 4 C py 102 6.391635 4 C px 278 -5.248342 10 C pz 190 -4.884142 7 C py Vector 135 Occ=0.000000D+00 E= 4.233221D-01 MO Center= 3.9D-01, -1.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.438396 7 C s 101 -18.893683 4 C s 275 -18.640666 10 C s 43 9.871088 2 C s 271 6.690282 10 C s 190 5.256602 7 C py 358 -4.571561 13 C s 103 -3.912110 4 C py 276 3.713792 10 C px 304 -3.501206 11 F s Vector 136 Occ=0.000000D+00 E= 4.287067D-01 MO Center= 2.3D-01, -4.6D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.734811 7 C s 101 -20.585901 4 C s 275 -20.301305 10 C s 276 5.694030 10 C px 102 -5.422109 4 C px 278 5.026674 10 C pz 97 4.800194 4 C s 449 4.494952 16 F s 362 -3.687893 13 C s 43 3.619753 2 C s Vector 137 Occ=0.000000D+00 E= 4.405584D-01 MO Center= -1.6D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.098225 4 C s 275 -27.039884 10 C s 362 19.681897 13 C s 43 -18.871098 2 C s 103 8.657420 4 C py 278 -4.876211 10 C pz 276 4.525483 10 C px 45 4.346076 2 C py 365 -3.969482 13 C pz 304 3.797986 11 F s Vector 138 Occ=0.000000D+00 E= 4.425872D-01 MO Center= 1.3D-01, -5.6D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 58.403965 7 C s 275 -50.324230 10 C s 362 35.037579 13 C s 101 -32.070802 4 C s 102 -12.263673 4 C px 43 -11.915556 2 C s 189 -10.743380 7 C px 365 -8.302180 13 C pz 276 7.806896 10 C px 278 -7.277691 10 C pz Vector 139 Occ=0.000000D+00 E= 4.528220D-01 MO Center= 3.7D-01, 4.8D-03, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.925189 10 C s 188 -23.575849 7 C s 362 -17.954614 13 C s 101 -16.441053 4 C s 191 -9.098722 7 C pz 43 8.332310 2 C s 189 -6.125874 7 C px 276 -6.053908 10 C px 277 -5.509951 10 C py 365 4.029136 13 C pz Vector 140 Occ=0.000000D+00 E= 4.598100D-01 MO Center= 2.7D-01, 3.2D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.575882 10 C s 188 -22.843605 7 C s 43 -12.228670 2 C s 189 -9.960153 7 C px 191 -9.730063 7 C pz 278 -7.039299 10 C pz 276 -6.615296 10 C px 102 -5.996457 4 C px 277 -5.139696 10 C py 362 -3.920649 13 C s Vector 141 Occ=0.000000D+00 E= 4.701889D-01 MO Center= -2.1D-02, -2.2D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.876801 10 C s 188 -28.338059 7 C s 101 26.271037 4 C s 362 -20.683881 13 C s 43 -12.439833 2 C s 184 -10.659674 7 C s 276 -7.321136 10 C px 333 -4.944159 12 F s 365 4.857504 13 C pz 191 -4.304903 7 C pz Vector 142 Occ=0.000000D+00 E= 4.787963D-01 MO Center= -1.4D-01, -5.2D-02, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.491482 7 C s 101 -30.014393 4 C s 362 -17.029608 13 C s 275 13.705513 10 C s 184 11.951657 7 C s 97 -11.251579 4 C s 278 7.175180 10 C pz 102 -7.081958 4 C px 246 -6.923170 9 F s 189 -5.900207 7 C px Vector 143 Occ=0.000000D+00 E= 4.838851D-01 MO Center= 3.9D-01, -1.8D-01, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.422339 4 C s 362 -13.162366 13 C s 43 12.658736 2 C s 275 7.336208 10 C s 188 6.305328 7 C s 278 6.296229 10 C pz 103 -5.542306 4 C py 190 4.319150 7 C py 189 3.080122 7 C px 271 -2.958526 10 C s Vector 144 Occ=0.000000D+00 E= 5.023956D-01 MO Center= -1.8D-01, 2.2D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.658338 4 C s 43 -31.318209 2 C s 275 21.242998 10 C s 362 -18.179418 13 C s 188 -8.641161 7 C s 103 8.372950 4 C py 39 -7.917493 2 C s 184 -7.322699 7 C s 45 6.138454 2 C py 130 -5.022129 5 F s Vector 145 Occ=0.000000D+00 E= 5.070046D-01 MO Center= -3.0D-01, 4.0D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.798851 10 C s 101 20.752553 4 C s 188 -17.162671 7 C s 362 -16.573417 13 C s 97 9.193233 4 C s 43 -8.773123 2 C s 333 -6.830457 12 F s 130 -5.948677 5 F s 276 -5.516236 10 C px 277 -4.679539 10 C py Vector 146 Occ=0.000000D+00 E= 5.212947D-01 MO Center= 2.9D-01, -2.4D-01, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.986150 7 C s 362 -18.499032 13 C s 101 -17.034297 4 C s 271 -16.631841 10 C s 97 -8.101878 4 C s 278 7.382427 10 C pz 217 -6.773695 8 F s 102 -6.476860 4 C px 190 6.372829 7 C py 189 -6.326290 7 C px Vector 147 Occ=0.000000D+00 E= 5.339221D-01 MO Center= 4.5D-02, 3.7D-02, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.028642 4 C s 271 14.612319 10 C s 43 -9.842904 2 C s 184 -9.522005 7 C s 275 -9.552431 10 C s 39 -7.292495 2 C s 358 -5.954446 13 C s 103 5.133217 4 C py 130 -4.599666 5 F s 333 -4.584679 12 F s Vector 148 Occ=0.000000D+00 E= 5.496070D-01 MO Center= -1.1D+00, 3.2D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 58.481975 4 C s 43 -36.826223 2 C s 275 -19.021324 10 C s 358 11.662589 13 C s 103 10.393979 4 C py 39 -10.143044 2 C s 45 6.999204 2 C py 188 -6.303078 7 C s 189 6.282901 7 C px 191 5.322067 7 C pz Vector 149 Occ=0.000000D+00 E= 5.652631D-01 MO Center= -6.7D-01, 4.7D-01, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.989385 7 C s 358 -9.154842 13 C s 97 8.399676 4 C s 101 7.770786 4 C s 274 6.604263 10 C pz 43 -4.773062 2 C s 42 3.875465 2 C pz 39 -3.760685 2 C s 14 -3.349288 1 F s 361 3.014059 13 C pz Vector 150 Occ=0.000000D+00 E= 5.692051D-01 MO Center= -6.7D-01, 4.9D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.785612 10 C s 188 -11.005404 7 C s 358 -9.624206 13 C s 362 -8.264646 13 C s 97 5.366832 4 C s 271 4.764615 10 C s 39 4.373284 2 C s 449 4.084789 16 F s 467 3.578482 17 H s 101 3.521763 4 C s Vector 151 Occ=0.000000D+00 E= 5.909711D-01 MO Center= -1.1D+00, 1.4D-01, -6.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.154628 4 C s 43 -11.135920 2 C s 39 7.742102 2 C s 97 -7.485679 4 C s 275 -5.607068 10 C s 358 -4.323958 13 C s 184 -4.113232 7 C s 188 -3.836796 7 C s 98 3.540063 4 C px 102 3.273786 4 C px Vector 152 Occ=0.000000D+00 E= 6.131999D-01 MO Center= -1.0D+00, 5.9D-01, -8.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.405423 7 C s 184 -14.984265 7 C s 362 -9.842406 13 C s 275 8.972027 10 C s 39 -8.826941 2 C s 43 -8.773336 2 C s 271 6.742781 10 C s 358 5.842872 13 C s 101 -5.431290 4 C s 41 -5.081345 2 C py Vector 153 Occ=0.000000D+00 E= 6.262028D-01 MO Center= -1.1D-01, -8.8D-03, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.647573 4 C s 184 -10.449357 7 C s 358 -7.433860 13 C s 101 6.271951 4 C s 275 -5.247565 10 C s 391 5.143283 14 F s 39 5.112333 2 C s 185 5.047460 7 C px 98 4.832512 4 C px 188 -4.836618 7 C s Vector 154 Occ=0.000000D+00 E= 6.313187D-01 MO Center= -6.1D-02, 1.7D-01, 5.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.203622 10 C s 275 14.432900 10 C s 188 -14.230588 7 C s 184 -10.893406 7 C s 358 8.919945 13 C s 101 6.398321 4 C s 449 -4.677053 16 F s 361 4.583530 13 C pz 420 -4.528964 15 F s 97 4.212548 4 C s Vector 155 Occ=0.000000D+00 E= 6.407537D-01 MO Center= 2.9D-01, -2.5D-01, 7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.962434 13 C s 39 8.545189 2 C s 99 -4.648962 4 C py 101 -4.641201 4 C s 41 -4.110589 2 C py 362 3.944803 13 C s 354 -3.844291 13 C s 420 -3.805865 15 F s 274 3.641217 10 C pz 185 3.555802 7 C px Vector 156 Occ=0.000000D+00 E= 6.460794D-01 MO Center= 2.8D-01, -2.8D-01, 1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.083536 13 C s 275 12.421563 10 C s 97 12.330280 4 C s 184 -10.494098 7 C s 101 -10.084374 4 C s 362 -6.321364 13 C s 271 -5.343701 10 C s 274 -5.315758 10 C pz 391 -5.324422 14 F s 354 -4.948050 13 C s Vector 157 Occ=0.000000D+00 E= 6.600804D-01 MO Center= -9.5D-02, -4.9D-01, -3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.107614 7 C s 188 8.515353 7 C s 271 -5.146659 10 C s 180 -4.719726 7 C s 130 -4.475185 5 F s 246 -4.331283 9 F s 361 -4.049324 13 C pz 72 3.724243 3 F s 43 -3.484653 2 C s 39 -3.406358 2 C s Vector 158 Occ=0.000000D+00 E= 6.713691D-01 MO Center= 5.8D-01, -8.8D-02, 7.3D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.965388 7 C s 275 15.794080 10 C s 188 -14.412254 7 C s 358 10.951243 13 C s 101 8.979001 4 C s 97 -6.391999 4 C s 246 -6.065061 9 F s 362 -5.927836 13 C s 43 -5.486268 2 C s 180 -4.854023 7 C s Vector 159 Occ=0.000000D+00 E= 6.785166D-01 MO Center= -5.5D-01, 3.3D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.912884 10 C s 39 16.424625 2 C s 101 -12.467539 4 C s 97 -10.032373 4 C s 188 7.526549 7 C s 358 -7.134980 13 C s 43 6.406404 2 C s 14 -5.979113 1 F s 304 -5.561395 11 F s 267 -4.902523 10 C s Vector 160 Occ=0.000000D+00 E= 6.883884D-01 MO Center= -7.8D-02, 4.1D-01, -5.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.031285 2 C s 101 15.030665 4 C s 275 12.727324 10 C s 362 -11.142153 13 C s 358 10.180702 13 C s 43 -9.142274 2 C s 184 8.082048 7 C s 72 -6.563231 3 F s 188 6.347625 7 C s 217 -5.284960 8 F s Vector 161 Occ=0.000000D+00 E= 6.955074D-01 MO Center= -2.1D-01, -1.8D-01, -4.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.841305 7 C s 97 22.211717 4 C s 271 20.760108 10 C s 101 -15.663776 4 C s 184 -13.682047 7 C s 39 -12.427701 2 C s 358 -9.558322 13 C s 333 -6.816887 12 F s 304 -6.693756 11 F s 362 -6.133036 13 C s Vector 162 Occ=0.000000D+00 E= 7.133427D-01 MO Center= 9.2D-02, 1.7D-01, 7.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.587588 13 C s 101 -18.436423 4 C s 271 -16.571432 10 C s 43 11.896481 2 C s 275 8.778415 10 C s 97 -6.696876 4 C s 159 5.735918 6 F s 420 -5.476179 15 F s 103 -4.968414 4 C py 354 -4.905996 13 C s Vector 163 Occ=0.000000D+00 E= 7.282046D-01 MO Center= 3.6D-01, -1.1D-01, 1.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.610535 10 C s 97 13.888683 4 C s 188 -13.034611 7 C s 271 -12.493428 10 C s 362 -10.023172 13 C s 39 -7.758085 2 C s 184 6.267392 7 C s 333 5.951364 12 F s 276 -4.245725 10 C px 217 -4.084206 8 F s Vector 164 Occ=0.000000D+00 E= 7.495571D-01 MO Center= 2.6D-01, -2.5D-01, 5.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.518421 10 C s 188 21.833749 7 C s 101 -11.837225 4 C s 184 -11.078766 7 C s 97 10.628373 4 C s 271 -9.419623 10 C s 39 9.242762 2 C s 43 7.762082 2 C s 130 -5.498466 5 F s 360 5.234840 13 C py Vector 165 Occ=0.000000D+00 E= 7.730610D-01 MO Center= -1.3D-01, 3.1D-02, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.275367 7 C s 39 -16.748040 2 C s 101 10.272186 4 C s 275 9.742178 10 C s 358 -9.591081 13 C s 188 -8.782113 7 C s 180 -5.569636 7 C s 217 -5.316353 8 F s 43 -5.011033 2 C s 246 -4.431877 9 F s Vector 166 Occ=0.000000D+00 E= 7.857538D-01 MO Center= -9.1D-01, 3.4D-01, -4.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.037031 13 C s 275 -11.175729 10 C s 39 -11.083613 2 C s 188 9.677820 7 C s 97 7.796452 4 C s 271 -7.234801 10 C s 14 6.148613 1 F s 362 5.713954 13 C s 130 -4.693432 5 F s 217 4.283747 8 F s Vector 167 Occ=0.000000D+00 E= 7.992742D-01 MO Center= -6.4D-02, 2.4D-02, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.643752 4 C s 39 -22.347411 2 C s 358 16.135182 13 C s 271 -15.043278 10 C s 184 -12.467152 7 C s 43 -7.960410 2 C s 101 7.909051 4 C s 449 -5.973294 16 F s 93 -5.424140 4 C s 333 4.823188 12 F s Vector 168 Occ=0.000000D+00 E= 8.017986D-01 MO Center= 4.4D-01, 2.3D-02, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.265523 10 C s 358 -12.189241 13 C s 97 -12.002944 4 C s 275 -8.522308 10 C s 273 -4.220058 10 C py 185 -4.115429 7 C px 362 4.055053 13 C s 359 -3.462338 13 C px 188 3.275880 7 C s 187 -3.108184 7 C pz Vector 169 Occ=0.000000D+00 E= 8.172617D-01 MO Center= -1.5D-01, -2.0D-01, -5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -23.323257 10 C s 184 22.572565 7 C s 39 -13.413453 2 C s 101 -12.584093 4 C s 43 8.231576 2 C s 358 7.238709 13 C s 187 5.080616 7 C pz 180 -4.824611 7 C s 99 4.691030 4 C py 159 4.661982 6 F s Vector 170 Occ=0.000000D+00 E= 8.918003D-01 MO Center= -3.4D-01, 1.3D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.674113 4 C s 275 -5.360201 10 C s 185 -4.197262 7 C px 188 -3.762759 7 C s 358 -3.401949 13 C s 98 -3.115461 4 C px 130 -3.022932 5 F s 189 2.999845 7 C px 102 2.853286 4 C px 186 -2.852155 7 C py Vector 171 Occ=0.000000D+00 E= 9.165430D-01 MO Center= -2.7D-01, 9.5D-02, -5.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.690583 4 C s 271 -9.450231 10 C s 186 7.065120 7 C py 100 5.962734 4 C pz 130 -4.658283 5 F s 101 4.564711 4 C s 273 -4.321545 10 C py 39 -4.249492 2 C s 246 -4.178669 9 F s 272 3.665320 10 C px Vector 172 Occ=0.000000D+00 E= 9.763122D-01 MO Center= -5.4D-01, 2.7D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.457114 2 C s 271 6.823453 10 C s 275 5.882299 10 C s 40 4.720772 2 C px 362 -4.273911 13 C s 333 -4.022558 12 F s 101 3.873535 4 C s 273 3.688126 10 C py 98 -3.484519 4 C px 184 -3.178154 7 C s Vector 173 Occ=0.000000D+00 E= 9.821096D-01 MO Center= -4.9D-01, 2.5D-01, -1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.809872 13 C s 271 -5.541699 10 C s 188 -3.261730 7 C s 304 2.621729 11 F s 184 2.469260 7 C s 39 -2.379617 2 C s 43 2.373333 2 C s 275 2.308723 10 C s 97 2.285547 4 C s 360 -2.244096 13 C py Vector 174 Occ=0.000000D+00 E= 9.972444D-01 MO Center= -9.2D-01, 3.3D-01, -7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.349150 10 C s 188 -6.506386 7 C s 362 -6.410541 13 C s 101 5.279959 4 C s 100 4.306941 4 C pz 159 3.641361 6 F s 186 -3.602679 7 C py 187 -2.731944 7 C pz 42 -2.320249 2 C pz 97 2.289904 4 C s Vector 175 Occ=0.000000D+00 E= 1.021882D+00 MO Center= -5.7D-02, -7.3D-02, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.660398 2 C s 97 -7.416562 4 C s 358 -5.620909 13 C s 362 -5.620652 13 C s 275 4.603832 10 C s 184 4.567961 7 C s 188 4.348508 7 C s 99 -3.991242 4 C py 272 -3.844696 10 C px 101 -3.340732 4 C s Vector 176 Occ=0.000000D+00 E= 1.029827D+00 MO Center= -2.7D-01, 2.6D-01, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.758120 7 C s 184 6.338248 7 C s 101 -5.455948 4 C s 272 4.835471 10 C px 362 -4.399811 13 C s 185 -3.577660 7 C px 189 -3.406195 7 C px 333 -2.914840 12 F s 100 -2.720671 4 C pz 304 -2.610513 11 F s Vector 177 Occ=0.000000D+00 E= 1.057146D+00 MO Center= -6.1D-03, -3.2D-02, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.935222 2 C s 101 -5.377835 4 C s 185 -4.155420 7 C px 186 -3.850281 7 C py 246 3.667357 9 F s 274 -3.553705 10 C pz 420 -3.552868 15 F s 360 3.278615 13 C py 359 3.189213 13 C px 98 -2.635392 4 C px Vector 178 Occ=0.000000D+00 E= 1.084704D+00 MO Center= -7.7D-01, 3.8D-01, -4.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.651659 4 C s 188 -12.056712 7 C s 184 -8.692192 7 C s 97 6.130584 4 C s 43 -5.266652 2 C s 100 4.810593 4 C pz 39 -4.450517 2 C s 273 4.015535 10 C py 362 3.497941 13 C s 42 -3.437775 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113205D+00 MO Center= -4.3D-01, 9.6D-02, -5.4D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.122048 10 C s 184 9.068806 7 C s 275 -6.035521 10 C s 358 4.886710 13 C s 188 4.511480 7 C s 272 3.938309 10 C px 449 -3.597741 16 F s 359 -3.342643 13 C px 100 3.243765 4 C pz 360 2.988569 13 C py Vector 180 Occ=0.000000D+00 E= 1.132471D+00 MO Center= 1.4D-02, 6.9D-02, 7.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.704085 4 C s 97 9.292663 4 C s 275 -8.150108 10 C s 271 -7.177898 10 C s 39 -5.438859 2 C s 43 -5.285247 2 C s 186 -4.062060 7 C py 99 3.974377 4 C py 217 -3.290052 8 F s 41 3.003500 2 C py Vector 181 Occ=0.000000D+00 E= 1.143677D+00 MO Center= -5.5D-01, 1.5D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.042529 7 C pz 42 -3.602760 2 C pz 72 -3.039379 3 F s 246 2.996443 9 F s 39 2.943796 2 C s 275 -2.831560 10 C s 360 -2.739802 13 C py 362 2.533239 13 C s 43 2.307006 2 C s 391 -2.269405 14 F s Vector 182 Occ=0.000000D+00 E= 1.177213D+00 MO Center= -5.5D-01, 2.3D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.642190 7 C s 271 -9.172916 10 C s 358 5.496462 13 C s 184 4.065661 7 C s 361 -3.875226 13 C pz 272 3.834166 10 C px 275 -3.794632 10 C s 14 3.137231 1 F s 101 -2.521755 4 C s 185 -2.395646 7 C px Vector 183 Occ=0.000000D+00 E= 1.189355D+00 MO Center= -8.1D-01, 4.1D-01, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.706068 4 C s 271 8.689536 10 C s 188 -7.531594 7 C s 184 -6.714400 7 C s 358 -4.881752 13 C s 42 -3.655796 2 C pz 361 3.545749 13 C pz 97 3.388663 4 C s 273 -3.310748 10 C py 43 -3.276737 2 C s Vector 184 Occ=0.000000D+00 E= 1.204606D+00 MO Center= -3.5D-01, 2.7D-01, -4.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.421577 7 C s 97 -4.282810 4 C s 39 4.235918 2 C s 41 -4.052112 2 C py 101 3.112975 4 C s 43 -2.783345 2 C s 271 -2.781495 10 C s 99 -2.617055 4 C py 14 2.173177 1 F s 58 -2.172588 2 C dzz Vector 185 Occ=0.000000D+00 E= 1.219672D+00 MO Center= -4.9D-01, 2.0D-01, -9.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.436123 10 C s 41 -4.785988 2 C py 98 4.107933 4 C px 184 -3.925741 7 C s 39 3.840118 2 C s 186 -2.435809 7 C py 358 -2.370343 13 C s 99 -1.973834 4 C py 10 1.942213 1 F s 359 -1.942895 13 C px Vector 186 Occ=0.000000D+00 E= 1.247515D+00 MO Center= 6.3D-02, -1.2D-01, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.809067 13 C s 271 -7.294131 10 C s 39 6.216851 2 C s 361 -5.914621 13 C pz 101 -4.638817 4 C s 274 -4.485000 10 C pz 43 3.909065 2 C s 184 3.135889 7 C s 372 -2.846598 13 C dxx 354 -2.705370 13 C s Vector 187 Occ=0.000000D+00 E= 1.256622D+00 MO Center= 1.4D-01, 9.4D-02, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.317543 10 C s 358 -3.234085 13 C s 97 3.178637 4 C s 184 -2.885307 7 C s 180 2.681419 7 C s 98 -2.578794 4 C px 271 2.588931 10 C s 39 -2.548873 2 C s 130 -2.484527 5 F s 449 2.316427 16 F s Vector 188 Occ=0.000000D+00 E= 1.259595D+00 MO Center= 1.7D-01, 7.6D-02, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.163464 4 C s 184 -4.898773 7 C s 188 4.760730 7 C s 101 -3.582301 4 C s 333 -3.050486 12 F s 39 -2.829222 2 C s 360 2.831996 13 C py 391 2.830816 14 F s 14 2.642173 1 F s 449 -2.491905 16 F s Vector 189 Occ=0.000000D+00 E= 1.265781D+00 MO Center= 5.8D-02, 2.3D-01, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.564124 7 C s 271 -12.128626 10 C s 97 -6.641296 4 C s 267 4.377262 10 C s 288 3.391139 10 C dyy 180 -3.342406 7 C s 14 3.256127 1 F s 42 -2.948891 2 C pz 274 2.961410 10 C pz 290 2.886465 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.285527D+00 MO Center= -9.2D-02, -1.8D-01, -5.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.835422 2 C s 184 -3.752895 7 C s 188 -2.999893 7 C s 97 2.955816 4 C s 14 2.639403 1 F s 39 -2.598753 2 C s 101 -2.404951 4 C s 159 -2.277184 6 F s 242 -2.281116 9 F s 72 -2.140611 3 F s Vector 191 Occ=0.000000D+00 E= 1.298308D+00 MO Center= 4.2D-01, -1.9D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.702946 10 C s 101 8.560939 4 C s 362 -6.147582 13 C s 97 -4.854970 4 C s 43 -4.669284 2 C s 188 -4.520927 7 C s 217 -2.349536 8 F s 186 -2.091242 7 C py 276 -1.927294 10 C px 272 -1.839485 10 C px Vector 192 Occ=0.000000D+00 E= 1.299329D+00 MO Center= 1.4D-01, 1.3D-01, -2.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.329360 10 C s 43 6.240297 2 C s 101 -4.282022 4 C s 184 2.918397 7 C s 362 2.565979 13 C s 420 -2.482485 15 F s 72 -2.327342 3 F s 103 -2.262911 4 C py 130 2.197787 5 F s 333 -2.113622 12 F s Vector 193 Occ=0.000000D+00 E= 1.310230D+00 MO Center= 1.4D-01, -4.2D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.388564 7 C s 101 -2.970394 4 C s 97 -2.861562 4 C s 391 -2.802645 14 F s 271 -2.538175 10 C s 387 2.469600 14 F s 43 2.091129 2 C s 358 -2.040254 13 C s 198 -1.882292 7 C dxx 180 -1.834559 7 C s Vector 194 Occ=0.000000D+00 E= 1.314119D+00 MO Center= 4.5D-01, -6.0D-01, 4.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.008905 10 C s 362 -5.872726 13 C s 358 4.006146 13 C s 271 -3.703044 10 C s 246 -2.907505 9 F s 97 2.655028 4 C s 185 2.434454 7 C px 203 2.128924 7 C dzz 184 -2.027387 7 C s 186 1.949856 7 C py Vector 195 Occ=0.000000D+00 E= 1.318207D+00 MO Center= -1.3D-01, 1.6D-01, 7.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.574894 10 C s 329 -3.500920 12 F s 43 3.386781 2 C s 101 -3.223527 4 C s 274 2.619225 10 C pz 362 2.622498 13 C s 98 2.566422 4 C px 126 2.253427 5 F s 275 -2.101865 10 C s 358 -1.995592 13 C s Vector 196 Occ=0.000000D+00 E= 1.321493D+00 MO Center= -1.9D-01, 9.5D-02, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.627997 7 C s 188 -6.247859 7 C s 271 4.368196 10 C s 185 -3.273969 7 C px 98 -3.184520 4 C px 68 -2.988009 3 F s 362 2.941806 13 C s 101 -2.538471 4 C s 97 -2.392636 4 C s 358 -2.350065 13 C s Vector 197 Occ=0.000000D+00 E= 1.334087D+00 MO Center= 1.7D-01, 1.3D-01, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.899789 7 C s 184 -7.451488 7 C s 43 -6.360268 2 C s 39 5.212932 2 C s 362 -4.451242 13 C s 271 3.571790 10 C s 101 3.231005 4 C s 159 -2.915637 6 F s 275 -2.929263 10 C s 97 2.864723 4 C s Vector 198 Occ=0.000000D+00 E= 1.340185D+00 MO Center= 1.4D-01, 1.3D-01, 2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.937572 4 C s 184 7.145392 7 C s 97 -5.922955 4 C s 43 -5.328708 2 C s 358 -4.770223 13 C s 39 3.556528 2 C s 217 -2.608209 8 F s 10 2.197530 1 F s 449 2.005106 16 F s 93 1.901709 4 C s Vector 199 Occ=0.000000D+00 E= 1.343060D+00 MO Center= -2.8D-01, 8.6D-02, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.880893 4 C s 362 9.162101 13 C s 43 -8.612582 2 C s 275 -7.965269 10 C s 97 5.323757 4 C s 188 -5.065429 7 C s 278 -3.504266 10 C pz 39 -3.415608 2 C s 14 3.123793 1 F s 155 2.825157 6 F s Vector 200 Occ=0.000000D+00 E= 1.349547D+00 MO Center= -7.7D-01, -8.5D-02, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.307509 10 C s 97 -5.543850 4 C s 275 -5.190563 10 C s 101 4.634553 4 C s 445 -3.847776 16 F s 39 3.135047 2 C s 159 -2.326932 6 F s 267 -2.089521 10 C s 188 2.024502 7 C s 358 2.008792 13 C s Vector 201 Occ=0.000000D+00 E= 1.355629D+00 MO Center= 2.1D-01, -1.3D-01, -2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.487007 7 C s 271 8.345855 10 C s 184 -7.098804 7 C s 275 -6.232714 10 C s 362 -4.583705 13 C s 278 3.387303 10 C pz 274 -3.310818 10 C pz 187 -3.267686 7 C pz 246 -2.759409 9 F s 101 -2.584438 4 C s Vector 202 Occ=0.000000D+00 E= 1.356597D+00 MO Center= 3.3D-02, -2.9D-02, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.480392 2 C s 101 -4.461064 4 C s 275 4.465953 10 C s 358 -4.130160 13 C s 97 -4.089309 4 C s 188 -3.424659 7 C s 362 -2.670648 13 C s 184 2.648006 7 C s 103 -2.416720 4 C py 274 2.138255 10 C pz Vector 203 Occ=0.000000D+00 E= 1.364814D+00 MO Center= 2.8D-02, -1.3D-01, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -11.269771 13 C s 275 11.011971 10 C s 43 9.407045 2 C s 101 -5.738293 4 C s 391 3.408448 14 F s 188 -3.268961 7 C s 213 3.256845 8 F s 103 -2.873731 4 C py 278 2.875593 10 C pz 217 -2.838362 8 F s Vector 204 Occ=0.000000D+00 E= 1.371434D+00 MO Center= -2.6D-01, 5.1D-02, -3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.366811 4 C s 43 -9.983108 2 C s 275 9.263883 10 C s 188 -7.243077 7 C s 97 -5.593118 4 C s 362 -5.233870 13 C s 103 2.759074 4 C py 93 2.271772 4 C s 10 2.222344 1 F s 45 2.133308 2 C py Vector 205 Occ=0.000000D+00 E= 1.379436D+00 MO Center= 3.1D-01, -1.4D-01, 5.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.650820 10 C s 101 -8.971487 4 C s 97 4.859553 4 C s 189 -4.088681 7 C px 43 -3.734464 2 C s 102 -3.572955 4 C px 271 -3.244078 10 C s 184 2.749021 7 C s 188 2.624096 7 C s 445 2.274534 16 F s Vector 206 Occ=0.000000D+00 E= 1.386230D+00 MO Center= 4.4D-01, -5.1D-02, 4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.158810 4 C s 43 -9.196015 2 C s 275 -8.237662 10 C s 358 5.309647 13 C s 362 4.477669 13 C s 300 -3.297365 11 F s 103 2.959203 4 C py 42 -2.480369 2 C pz 271 -2.437520 10 C s 387 -2.418257 14 F s Vector 207 Occ=0.000000D+00 E= 1.388191D+00 MO Center= -5.9D-02, 2.2D-01, -3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.072736 4 C s 184 5.332948 7 C s 275 -4.801457 10 C s 362 -3.601385 13 C s 189 3.451699 7 C px 39 -3.382977 2 C s 278 3.080612 10 C pz 271 -2.708380 10 C s 304 2.635954 11 F s 68 2.411720 3 F s Vector 208 Occ=0.000000D+00 E= 1.390506D+00 MO Center= -3.0D-01, 4.3D-01, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.179005 7 C s 275 -8.913713 10 C s 101 -6.573376 4 C s 39 -5.844686 2 C s 362 5.632020 13 C s 271 -4.001689 10 C s 102 -2.776522 4 C px 97 2.497641 4 C s 246 -2.058718 9 F s 274 -2.032955 10 C pz Vector 209 Occ=0.000000D+00 E= 1.394706D+00 MO Center= 4.6D-01, -1.0D-01, 8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.971946 7 C s 275 -15.295379 10 C s 101 -8.770677 4 C s 271 6.098145 10 C s 362 4.154800 13 C s 358 -3.947571 13 C s 102 -3.473465 4 C px 300 -3.208753 11 F s 191 3.005066 7 C pz 43 -2.850019 2 C s Vector 210 Occ=0.000000D+00 E= 1.409167D+00 MO Center= -1.7D-01, 6.7D-01, -7.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.389466 4 C s 275 -8.016806 10 C s 184 -5.536493 7 C s 43 -5.428772 2 C s 189 5.059626 7 C px 188 -4.595467 7 C s 102 3.591398 4 C px 271 2.879513 10 C s 277 2.682125 10 C py 159 -2.371464 6 F s Vector 211 Occ=0.000000D+00 E= 1.416208D+00 MO Center= -2.9D-01, 7.0D-01, 3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.473040 4 C s 188 -9.470234 7 C s 39 -6.682522 2 C s 362 5.330975 13 C s 275 -5.192646 10 C s 416 4.163053 15 F s 184 -3.201096 7 C s 10 3.069874 1 F s 159 -2.890143 6 F s 189 2.568597 7 C px Vector 212 Occ=0.000000D+00 E= 1.423591D+00 MO Center= 3.5D-01, -2.2D-01, 4.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.595286 10 C s 188 -13.586184 7 C s 362 -7.395199 13 C s 97 4.581102 4 C s 191 -4.064241 7 C pz 101 -3.915430 4 C s 358 3.521605 13 C s 277 -2.774904 10 C py 43 2.403660 2 C s 155 -2.255223 6 F s Vector 213 Occ=0.000000D+00 E= 1.427421D+00 MO Center= -1.7D-01, -3.4D-02, -2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.225649 7 C s 101 -11.444214 4 C s 275 -9.609396 10 C s 278 6.369203 10 C pz 362 -5.569631 13 C s 271 -5.536462 10 C s 358 4.320825 13 C s 43 4.162119 2 C s 190 3.930328 7 C py 242 3.347823 9 F s Vector 214 Occ=0.000000D+00 E= 1.431671D+00 MO Center= 1.4D-02, -4.4D-01, 6.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.556936 7 C s 275 -19.055689 10 C s 101 -14.920399 4 C s 362 6.345130 13 C s 102 -5.252802 4 C px 189 -4.902121 7 C px 191 3.627057 7 C pz 213 3.616969 8 F s 184 -3.312499 7 C s 276 3.263009 10 C px Vector 215 Occ=0.000000D+00 E= 1.436405D+00 MO Center= 2.7D-01, -2.1D-01, 3.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.924310 7 C s 101 -11.228320 4 C s 97 5.287050 4 C s 275 -4.205746 10 C s 358 -4.045541 13 C s 184 -2.486226 7 C s 189 -2.453687 7 C px 102 -2.413392 4 C px 449 2.282895 16 F s 274 -2.076343 10 C pz Vector 216 Occ=0.000000D+00 E= 1.436789D+00 MO Center= -4.2D-01, 1.7D-01, -1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.815394 7 C s 275 -17.730458 10 C s 101 -11.510484 4 C s 43 8.503445 2 C s 362 5.156035 13 C s 358 -3.673732 13 C s 191 3.299725 7 C pz 39 3.006254 2 C s 103 -2.752989 4 C py 467 -2.715536 17 H s Vector 217 Occ=0.000000D+00 E= 1.457370D+00 MO Center= -5.1D-02, 1.8D-01, 4.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.520812 4 C s 39 -7.845594 2 C s 188 -7.469266 7 C s 271 -4.454573 10 C s 387 -3.224889 14 F s 97 3.066744 4 C s 362 -3.006917 13 C s 43 -2.974802 2 C s 72 2.846007 3 F s 333 2.789400 12 F s Vector 218 Occ=0.000000D+00 E= 1.461963D+00 MO Center= 2.5D-01, 2.4D-01, -4.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.909482 7 C s 101 -9.482291 4 C s 97 -5.071169 4 C s 362 -3.456864 13 C s 275 3.271846 10 C s 189 -3.213488 7 C px 102 -3.171952 4 C px 39 2.922372 2 C s 445 -2.584586 16 F s 43 -2.134979 2 C s Vector 219 Occ=0.000000D+00 E= 1.469846D+00 MO Center= 1.6D-01, 7.6D-02, 4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.975702 13 C s 275 -8.065457 10 C s 271 7.769394 10 C s 188 -7.698912 7 C s 43 7.477244 2 C s 101 -5.604192 4 C s 184 4.272149 7 C s 361 4.028306 13 C pz 278 -3.982382 10 C pz 130 3.815526 5 F s Vector 220 Occ=0.000000D+00 E= 1.477017D+00 MO Center= -2.3D-01, 5.4D-02, -1.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.815874 10 C s 362 -7.497910 13 C s 97 5.442342 4 C s 184 -3.919760 7 C s 271 -3.693103 10 C s 101 3.607378 4 C s 358 3.593945 13 C s 130 -3.167022 5 F s 98 -3.005243 4 C px 159 -3.011443 6 F s Vector 221 Occ=0.000000D+00 E= 1.483272D+00 MO Center= -3.6D-01, -2.3D-02, -4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.178564 10 C s 101 5.264280 4 C s 188 -4.878363 7 C s 43 -3.963021 2 C s 271 3.578229 10 C s 184 -3.384036 7 C s 333 -2.962688 12 F s 191 -2.932296 7 C pz 189 -2.913338 7 C px 362 -2.769621 13 C s Vector 222 Occ=0.000000D+00 E= 1.496951D+00 MO Center= -6.8D-02, -1.4D-01, -1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.417359 4 C s 43 9.022217 2 C s 358 -5.323532 13 C s 97 4.595812 4 C s 271 -3.973418 10 C s 275 -3.931090 10 C s 39 3.640595 2 C s 188 3.215497 7 C s 467 -2.638998 17 H s 354 2.620543 13 C s Vector 223 Occ=0.000000D+00 E= 1.501666D+00 MO Center= 2.2D-01, 4.0D-03, -9.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.117868 10 C s 101 -16.112488 4 C s 362 -8.918716 13 C s 39 6.165524 2 C s 43 5.232972 2 C s 185 5.016722 7 C px 184 -4.725587 7 C s 304 -4.644698 11 F s 188 4.075435 7 C s 276 -3.856363 10 C px Vector 224 Occ=0.000000D+00 E= 1.512672D+00 MO Center= -3.9D-01, 5.0D-03, -9.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.561602 4 C s 358 12.687477 13 C s 39 9.658661 2 C s 43 -7.656189 2 C s 130 -4.560302 5 F s 35 -4.153430 2 C s 72 -3.834967 3 F s 53 -3.559793 2 C dxx 271 -3.403727 10 C s 354 -3.021544 13 C s Vector 225 Occ=0.000000D+00 E= 1.517807D+00 MO Center= -1.7D-01, -1.7D-01, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.796788 13 C s 188 -5.911032 7 C s 43 5.372390 2 C s 101 -4.735613 4 C s 391 -4.015123 14 F s 359 3.468853 13 C px 217 2.991211 8 F s 184 2.748031 7 C s 445 2.652737 16 F s 360 -2.574970 13 C py Vector 226 Occ=0.000000D+00 E= 1.532786D+00 MO Center= 9.2D-02, -1.5D-01, -4.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.188783 10 C s 101 -12.437642 4 C s 271 6.803001 10 C s 43 4.997453 2 C s 362 -4.392280 13 C s 189 -4.333480 7 C px 39 3.698565 2 C s 273 -3.244131 10 C py 130 3.179731 5 F s 387 2.958394 14 F s Vector 227 Occ=0.000000D+00 E= 1.538590D+00 MO Center= -7.6D-02, 4.3D-01, -8.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.562724 4 C s 275 20.814751 10 C s 188 -14.875435 7 C s 43 -14.163513 2 C s 362 -11.547705 13 C s 184 6.495919 7 C s 97 -6.410328 4 C s 333 -6.346432 12 F s 358 -6.133270 13 C s 130 -4.736075 5 F s Vector 228 Occ=0.000000D+00 E= 1.548502D+00 MO Center= -9.4D-02, 2.0D-01, -6.9D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.692147 10 C s 358 10.192500 13 C s 362 -9.955657 13 C s 271 -7.959963 10 C s 184 6.130975 7 C s 188 -5.631956 7 C s 333 -3.936686 12 F s 97 3.887844 4 C s 276 -3.485230 10 C px 39 -3.099425 2 C s Vector 229 Occ=0.000000D+00 E= 1.558017D+00 MO Center= 3.7D-01, -6.9D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.128488 7 C s 362 -5.649844 13 C s 271 -5.336581 10 C s 43 -5.071503 2 C s 184 -3.997950 7 C s 275 3.729260 10 C s 97 -3.305224 4 C s 217 -2.542609 8 F s 290 2.533614 10 C dzz 101 2.352149 4 C s Vector 230 Occ=0.000000D+00 E= 1.579553D+00 MO Center= -3.1D-01, 2.5D-02, -6.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.630400 13 C s 39 -10.135057 2 C s 101 -9.570707 4 C s 271 8.088014 10 C s 97 -7.431225 4 C s 275 6.001367 10 C s 188 5.311904 7 C s 184 -4.814459 7 C s 354 -3.684772 13 C s 14 3.467187 1 F s Vector 231 Occ=0.000000D+00 E= 1.581613D+00 MO Center= -3.1D-01, 2.2D-01, -3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.110881 4 C s 39 -12.651541 2 C s 188 -12.569000 7 C s 43 -9.373988 2 C s 275 -8.462794 10 C s 362 6.671651 13 C s 333 5.471790 12 F s 271 -3.586533 10 C s 99 3.529689 4 C py 358 -3.280191 13 C s Vector 232 Occ=0.000000D+00 E= 1.588736D+00 MO Center= 3.3D-01, -5.0D-01, -6.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.265856 7 C s 246 -7.436375 9 F s 43 -7.395149 2 C s 184 6.880123 7 C s 217 -6.664071 8 F s 362 -6.372086 13 C s 271 5.290574 10 C s 187 -4.219967 7 C pz 191 3.420622 7 C pz 278 2.892344 10 C pz Vector 233 Occ=0.000000D+00 E= 1.606918D+00 MO Center= 3.0D-01, -1.6D-01, -2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.742183 10 C s 97 9.025755 4 C s 358 -8.481156 13 C s 184 8.287011 7 C s 275 7.997045 10 C s 43 6.283367 2 C s 362 -5.610268 13 C s 188 -4.686014 7 C s 101 -4.324625 4 C s 333 4.121624 12 F s Vector 234 Occ=0.000000D+00 E= 1.617451D+00 MO Center= -4.0D-01, 1.1D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.289155 4 C s 358 -12.044271 13 C s 271 -11.693176 10 C s 184 9.067966 7 C s 43 -8.952065 2 C s 97 8.852712 4 C s 275 -7.696617 10 C s 39 -7.004914 2 C s 333 3.773092 12 F s 180 -3.747681 7 C s Vector 235 Occ=0.000000D+00 E= 1.624234D+00 MO Center= -1.8D-01, -2.9D-01, -7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.764911 7 C s 97 -13.956612 4 C s 275 10.833192 10 C s 39 -8.574401 2 C s 188 -6.929558 7 C s 180 -5.942656 7 C s 246 -5.738895 9 F s 101 5.077759 4 C s 271 4.677180 10 C s 201 -4.395652 7 C dyy Vector 236 Occ=0.000000D+00 E= 1.634617D+00 MO Center= 6.6D-01, 5.4D-02, 8.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.436606 13 C s 271 -13.841018 10 C s 275 -10.340852 10 C s 97 9.358396 4 C s 184 7.829798 7 C s 101 6.926983 4 C s 43 -6.031110 2 C s 188 5.772273 7 C s 362 4.966885 13 C s 267 3.983921 10 C s Vector 237 Occ=0.000000D+00 E= 1.660217D+00 MO Center= 1.9D-01, 8.4D-02, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.280432 7 C s 188 15.168133 7 C s 101 -13.834274 4 C s 358 -12.582559 13 C s 97 -10.527260 4 C s 39 -7.437685 2 C s 275 -6.635829 10 C s 43 6.056538 2 C s 180 -5.130089 7 C s 274 4.114737 10 C pz Vector 238 Occ=0.000000D+00 E= 1.670288D+00 MO Center= 8.4D-02, -2.7D-01, -4.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.107226 7 C s 275 -10.515493 10 C s 271 -10.064711 10 C s 188 6.797052 7 C s 362 6.322354 13 C s 97 -5.854567 4 C s 358 -4.965447 13 C s 39 -4.228651 2 C s 99 3.607061 4 C py 155 3.144316 6 F s Vector 239 Occ=0.000000D+00 E= 1.693620D+00 MO Center= 1.6D-01, 2.1D-01, -2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.818220 4 C s 271 20.709618 10 C s 39 -19.882477 2 C s 358 -13.386928 13 C s 101 7.709665 4 C s 43 -6.752891 2 C s 93 -5.741325 4 C s 267 -5.401729 10 C s 304 -5.175837 11 F s 35 4.823819 2 C s Vector 240 Occ=0.000000D+00 E= 1.706675D+00 MO Center= -3.3D-01, -2.5D-01, -6.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.961599 13 C s 271 -15.165512 10 C s 39 -11.374599 2 C s 184 6.564954 7 C s 275 -5.567470 10 C s 186 4.840896 7 C py 99 4.488357 4 C py 97 -4.350607 4 C s 362 4.025659 13 C s 213 3.904374 8 F s Vector 241 Occ=0.000000D+00 E= 1.750280D+00 MO Center= -1.7D-01, 8.9D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.448012 4 C s 39 21.703386 2 C s 271 14.958197 10 C s 358 -9.536689 13 C s 275 -6.727272 10 C s 35 -6.636949 2 C s 101 6.419735 4 C s 93 5.891780 4 C s 53 -4.922675 2 C dxx 111 4.172718 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.772704D+00 MO Center= 9.8D-02, -9.5D-02, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.921561 7 C s 271 -15.045790 10 C s 358 11.331426 13 C s 188 -9.948524 7 C s 97 -8.038820 4 C s 275 6.062557 10 C s 180 -5.864879 7 C s 198 -4.101679 7 C dxx 267 4.035105 10 C s 203 -3.841872 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.795476D+00 MO Center= -2.0D-01, 2.5D-01, -4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.897673 4 C s 242 -4.052016 9 F s 275 -3.892362 10 C s 329 -2.962862 12 F s 159 -2.869541 6 F s 39 2.679755 2 C s 68 -2.496000 3 F s 100 -2.473134 4 C pz 155 -2.459388 6 F s 187 -2.429226 7 C pz Vector 244 Occ=0.000000D+00 E= 1.852821D+00 MO Center= -5.9D-01, 4.0D-02, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.565644 2 C s 271 5.412412 10 C s 184 4.012199 7 C s 358 3.829580 13 C s 126 -3.130044 5 F s 10 -3.111086 1 F s 97 3.030706 4 C s 445 -2.995338 16 F s 213 -2.805921 8 F s 387 -2.708289 14 F s Vector 245 Occ=0.000000D+00 E= 1.957909D+00 MO Center= -2.0D-02, -2.2D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.068989 7 C s 101 -4.733966 4 C s 275 -4.728676 10 C s 97 -4.518844 4 C s 39 3.261648 2 C s 358 -2.246378 13 C s 184 2.001010 7 C s 43 1.564146 2 C s 449 1.543966 16 F s 304 1.322684 11 F s Vector 246 Occ=0.000000D+00 E= 1.978571D+00 MO Center= 4.6D-01, -3.4D-01, 9.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.568715 4 C s 39 -3.903903 2 C s 184 -3.915404 7 C s 275 3.339632 10 C s 271 3.153148 10 C s 362 -2.239623 13 C s 43 -1.573684 2 C s 185 1.386322 7 C px 93 -1.066170 4 C s 304 -1.040914 11 F s Vector 247 Occ=0.000000D+00 E= 1.990155D+00 MO Center= 3.5D-01, 1.1D-01, -3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.198359 2 C s 97 -3.306006 4 C s 188 -3.145283 7 C s 358 2.432845 13 C s 43 2.205085 2 C s 189 1.592384 7 C px 40 1.412771 2 C px 271 -1.356285 10 C s 35 -1.237593 2 C s 14 -1.176245 1 F s Vector 248 Occ=0.000000D+00 E= 2.003044D+00 MO Center= 2.9D-01, 1.3D-01, 5.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.414558 10 C s 39 3.272112 2 C s 97 -3.084375 4 C s 188 -2.986711 7 C s 358 -2.845525 13 C s 101 2.668896 4 C s 271 2.410602 10 C s 184 -2.048602 7 C s 362 -1.925376 13 C s 273 -1.710426 10 C py Vector 249 Occ=0.000000D+00 E= 2.010073D+00 MO Center= -1.5D-01, -9.8D-02, 4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.001068 4 C s 275 -3.194403 10 C s 101 -2.680062 4 C s 271 2.686161 10 C s 184 -2.561075 7 C s 43 2.459741 2 C s 188 2.161510 7 C s 100 1.923523 4 C pz 126 -1.668166 5 F s 358 -1.236051 13 C s Vector 250 Occ=0.000000D+00 E= 2.031947D+00 MO Center= 5.7D-02, -7.9D-02, -5.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.248044 4 C s 39 2.183428 2 C s 187 1.769551 7 C pz 358 -1.775182 13 C s 185 1.452440 7 C px 98 1.297322 4 C px 274 1.274994 10 C pz 359 -1.225092 13 C px 188 1.202209 7 C s 271 0.955481 10 C s Vector 251 Occ=0.000000D+00 E= 2.039193D+00 MO Center= 9.6D-01, -3.2D-01, 1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.170424 2 C s 362 2.841228 13 C s 101 -2.565013 4 C s 272 2.188454 10 C px 358 2.045267 13 C s 329 -2.012387 12 F s 275 -1.982637 10 C s 273 1.951263 10 C py 300 -1.950931 11 F s 360 -1.592416 13 C py Vector 252 Occ=0.000000D+00 E= 2.042408D+00 MO Center= 3.2D-01, -5.0D-02, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.329927 4 C s 184 -5.324140 7 C s 97 4.017181 4 C s 275 -2.625583 10 C s 271 2.483034 10 C s 188 -2.327867 7 C s 43 -2.301583 2 C s 358 -2.302258 13 C s 39 -1.731530 2 C s 362 1.578911 13 C s Vector 253 Occ=0.000000D+00 E= 2.055584D+00 MO Center= -1.2D-03, 3.2D-02, -2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.962823 7 C s 43 -3.315037 2 C s 39 3.186988 2 C s 362 -2.837147 13 C s 271 2.335908 10 C s 275 2.180112 10 C s 333 -1.785599 12 F s 217 -1.739603 8 F s 358 1.577030 13 C s 213 1.470651 8 F s Vector 254 Occ=0.000000D+00 E= 2.064506D+00 MO Center= 1.5D-01, -2.5D-01, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.153116 4 C s 97 4.491288 4 C s 275 -3.628674 10 C s 43 -2.551356 2 C s 358 2.531636 13 C s 271 -2.161335 10 C s 39 -1.643254 2 C s 130 -1.426860 5 F s 191 1.388998 7 C pz 93 -1.320571 4 C s Vector 255 Occ=0.000000D+00 E= 2.070581D+00 MO Center= -4.3D-01, -3.9D-01, -5.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.561523 2 C s 358 4.870240 13 C s 101 4.311811 4 C s 362 -4.234230 13 C s 275 3.370340 10 C s 184 -2.668089 7 C s 97 -2.412652 4 C s 274 -2.064989 10 C pz 35 -1.722386 2 C s 361 -1.334177 13 C pz Vector 256 Occ=0.000000D+00 E= 2.085379D+00 MO Center= 3.8D-01, 3.4D-01, 7.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.859120 4 C s 43 3.745048 2 C s 101 -3.282237 4 C s 358 -2.698712 13 C s 271 2.195719 10 C s 14 -1.829763 1 F s 159 1.639770 6 F s 242 1.544908 9 F s 130 1.485821 5 F s 103 -1.465096 4 C py Vector 257 Occ=0.000000D+00 E= 2.094279D+00 MO Center= 2.8D-01, -3.6D-01, 7.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.265800 7 C s 39 -5.597249 2 C s 184 5.516416 7 C s 362 -2.212185 13 C s 358 -2.144150 13 C s 43 -1.917853 2 C s 246 -1.750388 9 F s 35 1.729134 2 C s 278 1.398973 10 C pz 180 -1.359331 7 C s Vector 258 Occ=0.000000D+00 E= 2.102557D+00 MO Center= 2.1D-01, 1.6D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.786546 10 C s 97 4.136996 4 C s 101 -4.013528 4 C s 188 2.561204 7 C s 271 -2.463289 10 C s 189 -2.303895 7 C px 362 -2.095309 13 C s 185 1.932845 7 C px 102 -1.809504 4 C px 358 1.617451 13 C s Vector 259 Occ=0.000000D+00 E= 2.112249D+00 MO Center= 7.6D-02, -7.4D-02, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.421533 7 C s 39 -3.598620 2 C s 101 -2.328428 4 C s 97 -2.264575 4 C s 35 1.362665 2 C s 184 1.316952 7 C s 271 1.236083 10 C s 185 -1.215929 7 C px 14 1.203672 1 F s 362 -1.159055 13 C s Vector 260 Occ=0.000000D+00 E= 2.114712D+00 MO Center= -2.7D-01, 1.7D-01, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.142625 7 C s 271 -7.760712 10 C s 275 -5.851060 10 C s 101 -4.527779 4 C s 39 2.580996 2 C s 97 -2.566579 4 C s 99 -2.111095 4 C py 213 2.078028 8 F s 184 -2.056739 7 C s 333 1.995089 12 F s Vector 261 Occ=0.000000D+00 E= 2.132731D+00 MO Center= -2.5D-01, -1.7D-01, -6.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.256216 7 C s 97 -3.817011 4 C s 358 -3.757005 13 C s 101 3.178188 4 C s 43 -1.819428 2 C s 180 -1.742033 7 C s 39 -1.604727 2 C s 246 -1.558268 9 F s 217 -1.483967 8 F s 360 -1.415104 13 C py Vector 262 Occ=0.000000D+00 E= 2.154556D+00 MO Center= 1.2D-01, 3.0D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.141508 13 C s 97 -5.820654 4 C s 184 -3.797891 7 C s 275 -2.697666 10 C s 354 -2.460551 13 C s 274 -2.333118 10 C pz 185 -2.317560 7 C px 100 -1.985246 4 C pz 362 1.970520 13 C s 39 -1.909513 2 C s Vector 263 Occ=0.000000D+00 E= 2.180765D+00 MO Center= -6.3D-01, 3.7D-01, -7.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.610364 7 C s 97 -5.757049 4 C s 358 5.636185 13 C s 188 3.250104 7 C s 271 -3.135994 10 C s 361 -1.800990 13 C pz 274 -1.707067 10 C pz 333 -1.683789 12 F s 98 -1.596638 4 C px 213 -1.602161 8 F s Vector 264 Occ=0.000000D+00 E= 2.199711D+00 MO Center= 4.2D-01, -9.8D-02, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.282536 10 C s 358 -4.699703 13 C s 97 -4.274680 4 C s 39 4.140480 2 C s 267 -2.911815 10 C s 333 -2.755055 12 F s 186 -2.660864 7 C py 329 -2.105786 12 F s 273 2.021683 10 C py 184 -1.922415 7 C s Vector 265 Occ=0.000000D+00 E= 2.219375D+00 MO Center= -7.4D-01, 4.9D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.239826 4 C s 39 -4.212388 2 C s 188 3.968825 7 C s 101 3.333799 4 C s 362 -3.178813 13 C s 43 -3.011689 2 C s 93 -2.079597 4 C s 130 -1.920187 5 F s 184 -1.913425 7 C s 217 -1.862639 8 F s Vector 266 Occ=0.000000D+00 E= 2.235399D+00 MO Center= -3.0D-01, 5.2D-01, -4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.027766 10 C s 184 -4.583475 7 C s 39 -3.510211 2 C s 358 2.281891 13 C s 304 -2.107480 11 F s 275 2.057734 10 C s 42 -1.638890 2 C pz 101 1.628511 4 C s 267 -1.435591 10 C s 273 -1.387426 10 C py Vector 267 Occ=0.000000D+00 E= 2.284599D+00 MO Center= 2.3D-01, -3.3D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.277160 10 C s 358 -7.188404 13 C s 184 5.504853 7 C s 101 5.458291 4 C s 43 -3.396122 2 C s 97 -3.199825 4 C s 186 -2.218434 7 C py 213 -2.054583 8 F s 246 -2.062240 9 F s 180 -1.794598 7 C s Vector 268 Occ=0.000000D+00 E= 2.286537D+00 MO Center= -8.3D-02, -3.4D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.869257 7 C s 271 -9.587842 10 C s 275 4.638226 10 C s 188 -4.209625 7 C s 180 -3.129206 7 C s 187 2.668197 7 C pz 217 -2.350830 8 F s 267 2.210518 10 C s 358 2.130813 13 C s 362 -2.077432 13 C s Vector 269 Occ=0.000000D+00 E= 2.314382D+00 MO Center= 2.5D-01, 8.6D-02, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.899350 10 C s 184 4.605118 7 C s 275 3.605951 10 C s 39 -3.449364 2 C s 358 3.100256 13 C s 242 -2.923308 9 F s 187 -2.773885 7 C pz 246 -2.513552 9 F s 186 2.463347 7 C py 449 -1.823972 16 F s Vector 270 Occ=0.000000D+00 E= 2.325909D+00 MO Center= -1.2D-01, -1.1D-01, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.376862 7 C s 97 -4.084898 4 C s 39 -3.159025 2 C s 272 2.689600 10 C px 358 2.515446 13 C s 100 2.173197 4 C pz 180 -1.779056 7 C s 304 -1.778032 11 F s 273 -1.615232 10 C py 159 1.544291 6 F s Vector 271 Occ=0.000000D+00 E= 2.339903D+00 MO Center= 4.3D-02, 1.5D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.299996 4 C s 184 -9.947369 7 C s 188 6.985678 7 C s 101 -4.488050 4 C s 275 -3.855827 10 C s 93 -3.152328 4 C s 271 2.801754 10 C s 180 2.394230 7 C s 358 -2.069094 13 C s 114 -1.890109 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.368820D+00 MO Center= 4.2D-01, -3.5D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.236734 10 C s 184 5.023641 7 C s 97 -3.849034 4 C s 358 -2.433169 13 C s 100 -2.154911 4 C pz 267 -1.835642 10 C s 101 -1.798723 4 C s 359 1.621241 13 C px 126 1.600612 5 F s 333 -1.605211 12 F s Vector 273 Occ=0.000000D+00 E= 2.409677D+00 MO Center= -2.1D-01, 2.0D-01, 7.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.912485 7 C s 101 -2.510073 4 C s 271 2.266713 10 C s 275 -1.778497 10 C s 100 -1.230642 4 C pz 290 -1.146873 10 C dzz 329 -1.052500 12 F s 267 -1.015493 10 C s 43 0.976226 2 C s 41 -0.957052 2 C py Vector 274 Occ=0.000000D+00 E= 2.432942D+00 MO Center= 4.1D-02, 9.9D-02, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.061989 10 C s 358 -5.662459 13 C s 184 -5.466428 7 C s 275 -2.736412 10 C s 272 -2.506213 10 C px 361 2.216132 13 C pz 101 -1.808685 4 C s 43 1.681350 2 C s 329 -1.658951 12 F s 186 -1.650221 7 C py Vector 275 Occ=0.000000D+00 E= 2.440400D+00 MO Center= -3.3D-01, -2.2D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.333642 4 C s 271 3.360364 10 C s 184 2.851065 7 C s 159 -1.864164 6 F s 43 -1.826083 2 C s 358 -1.702496 13 C s 101 1.584760 4 C s 100 -1.314174 4 C pz 213 -1.293446 8 F s 155 -1.260289 6 F s Vector 276 Occ=0.000000D+00 E= 2.458397D+00 MO Center= -8.2D-01, 4.4D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.953900 10 C s 97 -2.952294 4 C s 188 2.220717 7 C s 184 -1.790585 7 C s 187 -1.761794 7 C pz 39 -1.519482 2 C s 273 -1.469265 10 C py 185 -1.330373 7 C px 358 -1.257392 13 C s 267 -1.047587 10 C s Vector 277 Occ=0.000000D+00 E= 2.504046D+00 MO Center= 8.2D-02, 1.8D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.905334 13 C s 39 2.757376 2 C s 271 -2.537130 10 C s 362 -2.335821 13 C s 184 -2.053367 7 C s 275 1.886318 10 C s 186 -1.558966 7 C py 274 -1.504545 10 C pz 101 1.431195 4 C s 278 1.109481 10 C pz Vector 278 Occ=0.000000D+00 E= 2.518898D+00 MO Center= 3.4D-01, -1.5D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.001499 7 C s 97 2.901854 4 C s 275 2.673139 10 C s 272 2.077242 10 C px 304 -2.072140 11 F s 43 -2.029036 2 C s 98 1.873518 4 C px 362 -1.700057 13 C s 358 1.482524 13 C s 185 1.458136 7 C px Vector 279 Occ=0.000000D+00 E= 2.542265D+00 MO Center= -4.1D-01, 2.8D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.133855 7 C s 100 3.126703 4 C pz 358 -2.833289 13 C s 126 -2.553918 5 F s 42 2.497253 2 C pz 188 -2.509412 7 C s 14 -2.371446 1 F s 273 -2.327656 10 C py 43 1.976346 2 C s 333 1.983447 12 F s Vector 280 Occ=0.000000D+00 E= 2.555687D+00 MO Center= -4.3D-01, 3.9D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.163217 4 C s 184 4.826832 7 C s 358 -4.328030 13 C s 43 -3.676669 2 C s 362 -3.572712 13 C s 275 3.332456 10 C s 97 3.212085 4 C s 271 2.982825 10 C s 217 -2.642521 8 F s 213 -2.049050 8 F s Vector 281 Occ=0.000000D+00 E= 2.567702D+00 MO Center= -1.6D-01, 4.6D-01, -2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.013155 4 C s 275 2.521946 10 C s 362 -1.950360 13 C s 42 1.635379 2 C pz 14 -1.433695 1 F s 358 1.376622 13 C s 274 -1.345895 10 C pz 72 1.276647 3 F s 43 -1.240736 2 C s 246 -1.243490 9 F s Vector 282 Occ=0.000000D+00 E= 2.581889D+00 MO Center= 5.0D-01, -1.8D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.536027 7 C s 97 -5.285282 4 C s 271 4.344848 10 C s 360 2.972478 13 C py 387 2.649248 14 F s 329 -2.468384 12 F s 272 -2.397024 10 C px 361 2.264877 13 C pz 391 2.255839 14 F s 100 -2.230476 4 C pz Vector 283 Occ=0.000000D+00 E= 2.605658D+00 MO Center= 4.5D-01, -2.6D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.289202 2 C s 359 4.160325 13 C px 416 -2.987583 15 F s 445 2.724437 16 F s 184 -2.417072 7 C s 186 -2.229240 7 C py 449 2.235185 16 F s 420 -2.192416 15 F s 275 2.126670 10 C s 362 -1.891430 13 C s Vector 284 Occ=0.000000D+00 E= 2.617700D+00 MO Center= 2.8D-01, -3.7D-01, 4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.289607 7 C s 271 -4.022021 10 C s 275 -3.203596 10 C s 187 3.031614 7 C pz 358 -2.924097 13 C s 360 2.807419 13 C py 188 2.332973 7 C s 391 2.228060 14 F s 100 2.206719 4 C pz 213 -2.106947 8 F s Vector 285 Occ=0.000000D+00 E= 2.641006D+00 MO Center= 5.4D-01, -6.3D-02, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.161722 7 C s 39 -3.337771 2 C s 273 2.706294 10 C py 271 -2.594302 10 C s 300 2.556063 11 F s 180 -2.124843 7 C s 329 -2.100288 12 F s 359 1.845234 13 C px 449 1.617806 16 F s 360 -1.570739 13 C py Vector 286 Occ=0.000000D+00 E= 2.659580D+00 MO Center= -5.1D-01, 2.1D-01, -5.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.315790 10 C s 100 -3.758960 4 C pz 97 -3.307856 4 C s 39 3.035652 2 C s 126 2.440718 5 F s 184 -2.246368 7 C s 186 -2.168959 7 C py 358 -2.161717 13 C s 272 -1.986255 10 C px 242 1.958181 9 F s Vector 287 Occ=0.000000D+00 E= 2.671818D+00 MO Center= 4.5D-01, -3.6D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.146902 4 C s 271 -7.010298 10 C s 93 -2.486190 4 C s 275 -2.421429 10 C s 101 2.098709 4 C s 272 2.081747 10 C px 416 -1.931267 15 F s 267 1.910644 10 C s 186 1.786682 7 C py 116 -1.455381 4 C dzz Vector 288 Occ=0.000000D+00 E= 2.685785D+00 MO Center= -5.8D-02, -1.9D-02, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 4.026624 7 C py 213 3.178387 8 F s 39 -2.921662 2 C s 242 -2.382875 9 F s 100 2.059440 4 C pz 217 1.909147 8 F s 184 1.823292 7 C s 271 -1.819077 10 C s 35 1.798864 2 C s 201 -1.747738 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699286D+00 MO Center= -6.1D-01, -9.9D-02, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.026383 6 F s 97 2.856881 4 C s 100 2.676514 4 C pz 93 -2.394353 4 C s 184 -2.139287 7 C s 116 -2.070359 4 C dzz 186 -1.919634 7 C py 98 1.679202 4 C px 101 1.556415 4 C s 99 1.471282 4 C py Vector 290 Occ=0.000000D+00 E= 2.722484D+00 MO Center= 3.4D-01, -6.2D-02, -4.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.391841 7 C s 97 -4.207346 4 C s 188 -3.249519 7 C s 358 -3.038543 13 C s 362 2.301817 13 C s 361 2.186135 13 C pz 273 -2.137591 10 C py 300 -1.876658 11 F s 187 1.821931 7 C pz 329 1.789364 12 F s Vector 291 Occ=0.000000D+00 E= 2.735423D+00 MO Center= 2.3D-01, 8.0D-02, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.711771 7 C s 271 -5.624481 10 C s 187 2.969041 7 C pz 97 -2.868657 4 C s 188 -2.647023 7 C s 273 2.436716 10 C py 180 -2.292008 7 C s 126 -2.201406 5 F s 242 2.135617 9 F s 288 2.068438 10 C dyy Vector 292 Occ=0.000000D+00 E= 2.792283D+00 MO Center= -5.6D-01, 3.7D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.715476 4 C s 39 -5.774578 2 C s 101 -4.914167 4 C s 184 -4.413145 7 C s 185 2.829552 7 C px 99 2.470104 4 C py 466 2.411690 17 H s 43 2.237825 2 C s 275 2.090154 10 C s 361 1.921118 13 C pz Vector 293 Occ=0.000000D+00 E= 2.816448D+00 MO Center= -5.7D-01, 4.7D-01, -2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.974462 10 C s 101 5.553230 4 C s 39 5.268492 2 C s 358 -5.056036 13 C s 275 -4.324552 10 C s 267 -2.930931 10 C s 466 -2.902186 17 H s 272 -2.552748 10 C px 43 -2.531610 2 C s 97 -2.471009 4 C s Vector 294 Occ=0.000000D+00 E= 2.827507D+00 MO Center= -7.6D-01, 1.9D-01, -7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.952559 10 C s 101 3.063877 4 C s 39 2.824638 2 C s 466 -2.393365 17 H s 187 -2.022300 7 C pz 57 1.975584 2 C dyz 43 -1.790465 2 C s 242 -1.755211 9 F s 274 -1.704184 10 C pz 202 -1.689944 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.908400D+00 MO Center= 1.0D-01, -1.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.536001 10 C s 271 -4.887451 10 C s 358 4.444715 13 C s 362 -2.872581 13 C s 184 2.442725 7 C s 185 2.441956 7 C px 354 -2.449606 13 C s 466 -2.216732 17 H s 97 2.069383 4 C s 101 -2.072400 4 C s Vector 296 Occ=0.000000D+00 E= 2.938506D+00 MO Center= 1.0D-01, 1.3D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.562060 9 F s 466 -2.381143 17 H s 286 2.297298 10 C dxy 271 -2.153458 10 C s 43 1.934548 2 C s 186 -1.664466 7 C py 416 1.625174 15 F s 187 1.616217 7 C pz 203 -1.480370 7 C dzz 202 1.388868 7 C dyz Vector 297 Occ=0.000000D+00 E= 2.981228D+00 MO Center= -1.4D+00, 4.7D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.441645 4 C s 101 3.430275 4 C s 275 -3.162925 10 C s 43 -2.628099 2 C s 466 -2.575664 17 H s 40 -2.548640 2 C px 358 -2.083625 13 C s 39 -1.986430 2 C s 362 1.996303 13 C s 116 -1.607703 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.998469D+00 MO Center= -7.0D-01, -4.0D-02, -8.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.138193 4 C s 39 -3.546264 2 C s 184 -3.255520 7 C s 99 2.624796 4 C py 112 -2.532007 4 C dxy 213 -2.105350 8 F s 199 -2.055357 7 C dxy 186 -1.966657 7 C py 273 -1.711791 10 C py 333 1.623980 12 F s Vector 299 Occ=0.000000D+00 E= 3.047778D+00 MO Center= -2.6D-02, -2.1D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.222924 7 C s 271 -3.620946 10 C s 272 2.365752 10 C px 186 2.299303 7 C py 113 2.256379 4 C dxz 187 2.194716 7 C pz 200 1.978639 7 C dxz 100 -1.737426 4 C pz 180 -1.724807 7 C s 300 -1.726199 11 F s Vector 300 Occ=0.000000D+00 E= 3.108222D+00 MO Center= 3.0D-01, -1.1D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.132685 4 C s 184 -3.077945 7 C s 188 2.717247 7 C s 43 -2.493930 2 C s 274 -2.022901 10 C pz 213 -1.986547 8 F s 362 -1.845715 13 C s 98 1.581174 4 C px 201 1.583990 7 C dyy 99 -1.484280 4 C py Vector 301 Occ=0.000000D+00 E= 3.128910D+00 MO Center= 2.0D-01, -8.4D-02, 8.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.602364 7 C s 39 3.198361 2 C s 188 -2.538228 7 C s 271 -2.354024 10 C s 287 -1.937936 10 C dxz 373 1.933479 13 C dxy 272 1.737215 10 C px 97 -1.644480 4 C s 275 1.593971 10 C s 300 -1.515883 11 F s Vector 302 Occ=0.000000D+00 E= 3.146487D+00 MO Center= 6.0D-01, -1.8D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.083707 12 F s 273 1.975629 10 C py 376 -1.888400 13 C dyz 288 1.599590 10 C dyy 362 1.373444 13 C s 289 -1.243988 10 C dyz 43 -1.186639 2 C s 333 -1.173440 12 F s 372 1.166846 13 C dxx 100 1.127212 4 C pz Vector 303 Occ=0.000000D+00 E= 3.238007D+00 MO Center= 8.0D-03, -6.5D-02, 1.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.343256 10 C s 188 2.532584 7 C s 329 2.092424 12 F s 126 -1.941393 5 F s 416 1.928608 15 F s 445 1.783879 16 F s 185 -1.753770 7 C px 99 -1.618636 4 C py 267 -1.578128 10 C s 155 -1.561956 6 F s Vector 304 Occ=0.000000D+00 E= 3.308858D+00 MO Center= -5.3D-01, 7.2D-02, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.776475 7 C s 242 -2.075357 9 F s 39 1.975439 2 C s 101 -1.860382 4 C s 97 1.763630 4 C s 275 -1.705192 10 C s 466 1.450004 17 H s 184 -1.401111 7 C s 99 -1.240414 4 C py 186 1.209116 7 C py Vector 305 Occ=0.000000D+00 E= 3.330997D+00 MO Center= -1.3D-01, -2.9D-02, -3.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.133241 11 F s 155 1.081965 6 F s 100 0.935134 4 C pz 272 -0.912177 10 C px 112 -0.875208 4 C dxy 159 0.827097 6 F s 35 -0.795724 2 C s 99 0.794256 4 C py 113 -0.733163 4 C dxz 304 0.713883 11 F s Vector 306 Occ=0.000000D+00 E= 3.348193D+00 MO Center= -1.1D+00, 5.4D-01, -7.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.080799 2 C dyz 38 1.568647 2 C pz 100 1.544000 4 C pz 68 1.521735 3 F s 55 1.298322 2 C dxz 42 1.285703 2 C pz 155 1.221739 6 F s 188 -1.080682 7 C s 362 1.071670 13 C s 10 -1.039464 1 F s Vector 307 Occ=0.000000D+00 E= 3.364700D+00 MO Center= -3.2D-02, 1.0D-01, -8.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.602787 7 C s 101 -2.564150 4 C s 39 2.226762 2 C s 185 1.355726 7 C px 387 -1.357953 14 F s 213 -1.335352 8 F s 41 -1.319074 2 C py 300 -1.305051 11 F s 275 1.251727 10 C s 10 1.221087 1 F s Vector 308 Occ=0.000000D+00 E= 3.385561D+00 MO Center= 1.1D-01, 1.9D-01, 3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.347976 2 C s 101 -2.299265 4 C s 188 2.274382 7 C s 300 -1.800882 11 F s 272 1.608270 10 C px 466 1.361770 17 H s 360 1.276657 13 C py 41 -1.251103 2 C py 275 1.193614 10 C s 35 -1.110096 2 C s Vector 309 Occ=0.000000D+00 E= 3.404317D+00 MO Center= 6.5D-02, -8.8D-02, 6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.445209 10 C s 184 2.181975 7 C s 271 -2.030649 10 C s 359 -1.876714 13 C px 416 1.813732 15 F s 374 -1.554790 13 C dxz 272 1.411564 10 C px 187 1.342288 7 C pz 186 1.247388 7 C py 466 1.118635 17 H s Vector 310 Occ=0.000000D+00 E= 3.427578D+00 MO Center= 8.7D-02, -1.6D-02, 2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.657935 4 C s 358 2.473335 13 C s 39 -2.060589 2 C s 466 -2.007379 17 H s 242 -1.625975 9 F s 35 1.590426 2 C s 387 -1.547415 14 F s 361 -1.497527 13 C pz 374 -1.501887 13 C dxz 53 1.409433 2 C dxx Vector 311 Occ=0.000000D+00 E= 3.456991D+00 MO Center= -6.8D-02, -4.9D-03, 4.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.700417 4 C s 126 -1.664780 5 F s 98 -1.583548 4 C px 213 -1.544758 8 F s 274 -1.531629 10 C pz 116 1.410342 4 C dzz 376 -1.411356 13 C dyz 374 1.386773 13 C dxz 329 -1.328705 12 F s 300 -1.288030 11 F s Vector 312 Occ=0.000000D+00 E= 3.460826D+00 MO Center= -1.3D+00, 6.7D-01, -7.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.574438 17 H s 188 2.508655 7 C s 40 -1.712692 2 C px 97 1.706752 4 C s 55 1.597650 2 C dxz 43 -1.586288 2 C s 98 1.488335 4 C px 41 -1.467733 2 C py 35 1.187531 2 C s 358 1.184055 13 C s Vector 313 Occ=0.000000D+00 E= 3.465218D+00 MO Center= -5.7D-01, 3.8D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.478498 13 C s 275 1.653213 10 C s 188 -1.633975 7 C s 55 1.604150 2 C dxz 376 1.568535 13 C dyz 42 1.402035 2 C pz 100 -1.406117 4 C pz 93 1.334984 4 C s 445 -1.256176 16 F s 155 -1.231378 6 F s Vector 314 Occ=0.000000D+00 E= 3.481724D+00 MO Center= -3.7D-02, 2.9D-02, 4.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.349617 10 C s 373 2.569529 13 C dxy 101 -2.323130 4 C s 445 2.187760 16 F s 155 1.845519 6 F s 115 -1.554711 4 C dyz 360 -1.529520 13 C py 362 -1.425985 13 C s 359 1.341926 13 C px 41 -1.318509 2 C py Vector 315 Occ=0.000000D+00 E= 3.519664D+00 MO Center= 1.1D-01, -1.9D-02, 5.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.164736 7 C s 101 -3.793236 4 C s 376 -2.358603 13 C dyz 273 -1.766189 10 C py 100 -1.717052 4 C pz 113 1.723221 4 C dxz 358 1.672980 13 C s 300 -1.587635 11 F s 184 1.504268 7 C s 155 -1.250121 6 F s Vector 316 Occ=0.000000D+00 E= 3.533976D+00 MO Center= 4.9D-01, -2.3D-01, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.378236 13 C dxz 362 2.056895 13 C s 361 2.028895 13 C pz 275 -1.759792 10 C s 376 1.733132 13 C dyz 267 1.604090 10 C s 360 -1.561683 13 C py 290 1.368867 10 C dzz 274 1.344306 10 C pz 188 -1.215333 7 C s Vector 317 Occ=0.000000D+00 E= 3.559754D+00 MO Center= 4.1D-01, -1.4D-01, 6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.253097 7 C s 358 4.762973 13 C s 275 -4.448963 10 C s 361 -4.297153 13 C pz 274 -3.476172 10 C pz 271 -3.155997 10 C s 101 -2.348799 4 C s 272 1.988394 10 C px 287 1.761193 10 C dxz 377 1.691894 13 C dzz Vector 318 Occ=0.000000D+00 E= 3.575167D+00 MO Center= -1.1D+00, 5.3D-01, -7.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.980868 4 C s 188 -5.381473 7 C s 99 3.465660 4 C py 54 2.951077 2 C dxy 41 2.519217 2 C py 39 -2.441868 2 C s 275 2.264359 10 C s 43 -1.984621 2 C s 187 -1.485006 7 C pz 114 1.360019 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.615628D+00 MO Center= -1.1D-01, -6.9D-02, -4.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.548843 10 C s 185 -3.198835 7 C px 98 -2.658213 4 C px 187 -2.660805 7 C pz 272 -2.394678 10 C px 97 -1.945116 4 C s 111 -1.795685 4 C dxx 100 -1.676101 4 C pz 275 1.644165 10 C s 181 -1.525635 7 C px Vector 320 Occ=0.000000D+00 E= 3.632942D+00 MO Center= 1.1D-01, -2.0D-01, -4.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.722057 2 C s 188 2.549341 7 C s 273 -1.643664 10 C py 272 1.628437 10 C px 112 -1.614676 4 C dxy 185 1.598451 7 C px 329 1.517101 12 F s 200 -1.463389 7 C dxz 274 1.441754 10 C pz 43 -1.431622 2 C s Vector 321 Occ=0.000000D+00 E= 3.661215D+00 MO Center= -1.1D-01, -1.1D-01, -3.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.066019 4 C s 184 -4.491566 7 C s 43 -4.125129 2 C s 98 3.500789 4 C px 188 -2.690099 7 C s 274 -2.630386 10 C pz 186 -2.445922 7 C py 112 2.299219 4 C dxy 287 2.307213 10 C dxz 187 -2.205723 7 C pz Vector 322 Occ=0.000000D+00 E= 3.671889D+00 MO Center= -6.4D-01, 4.6D-01, -4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.608710 2 C s 40 2.855337 2 C px 466 2.429001 17 H s 184 -2.322999 7 C s 101 2.164306 4 C s 36 2.009015 2 C px 329 1.890496 12 F s 10 -1.813061 1 F s 68 -1.773244 3 F s 99 -1.640426 4 C py Vector 323 Occ=0.000000D+00 E= 3.680214D+00 MO Center= -2.9D-01, -1.1D-01, -6.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.548702 7 C s 115 -2.026297 4 C dyz 126 -1.667431 5 F s 274 1.625665 10 C pz 187 1.503868 7 C pz 289 -1.373378 10 C dyz 10 -1.327823 1 F s 466 1.279109 17 H s 199 -1.270574 7 C dxy 358 -1.250590 13 C s Vector 324 Occ=0.000000D+00 E= 3.696925D+00 MO Center= 3.8D-01, -7.2D-02, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.795587 4 C s 289 2.783849 10 C dyz 271 -2.584273 10 C s 185 2.097821 7 C px 98 1.671800 4 C px 287 -1.646279 10 C dxz 115 -1.617941 4 C dyz 198 -1.435623 7 C dxx 272 1.383096 10 C px 100 1.325853 4 C pz Vector 325 Occ=0.000000D+00 E= 3.701979D+00 MO Center= -2.4D-01, 3.5D-02, -3.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.697031 4 C s 275 -5.030817 10 C s 43 -3.046973 2 C s 112 2.631005 4 C dxy 115 2.190895 4 C dyz 186 -2.145419 7 C py 286 -1.684877 10 C dxy 185 -1.627158 7 C px 68 -1.619030 3 F s 362 1.473444 13 C s Vector 326 Occ=0.000000D+00 E= 3.721407D+00 MO Center= -2.8D-01, -7.1D-02, -4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.411379 7 C s 113 -3.686955 4 C dxz 184 3.210864 7 C s 202 2.386497 7 C dyz 200 -1.896128 7 C dxz 289 1.606136 10 C dyz 187 1.498783 7 C pz 126 -1.444887 5 F s 286 1.408700 10 C dxy 101 -1.364938 4 C s Vector 327 Occ=0.000000D+00 E= 3.789273D+00 MO Center= 1.6D-01, -1.6D-01, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.575125 7 C s 275 -5.396253 10 C s 199 -2.926735 7 C dxy 198 -2.499261 7 C dxx 290 2.240310 10 C dzz 300 -2.229685 11 F s 112 -2.212188 4 C dxy 329 1.951184 12 F s 115 1.910200 4 C dyz 200 -1.855992 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.825835D+00 MO Center= -4.1D-02, -6.5D-02, -5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.921992 8 F s 242 -3.922180 9 F s 186 3.049537 7 C py 200 -2.630564 7 C dxz 101 -2.237621 4 C s 466 2.200071 17 H s 182 2.118724 7 C py 188 2.018659 7 C s 201 -1.918926 7 C dyy 115 1.893448 4 C dyz Vector 329 Occ=0.000000D+00 E= 3.888164D+00 MO Center= -1.1D-01, 1.0D-03, -4.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.672716 2 C s 466 2.357962 17 H s 40 2.178216 2 C px 358 -2.057257 13 C s 242 1.930374 9 F s 99 -1.762391 4 C py 185 -1.764943 7 C px 274 1.718389 10 C pz 188 -1.702364 7 C s 36 1.692272 2 C px Vector 330 Occ=0.000000D+00 E= 3.947006D+00 MO Center= -6.0D-01, 2.7D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.320782 13 C s 188 -3.090340 7 C s 275 -3.086491 10 C s 43 2.854377 2 C s 416 2.624973 15 F s 466 2.490969 17 H s 155 2.408012 6 F s 445 -2.415715 16 F s 359 -2.263975 13 C px 126 -2.116970 5 F s Vector 331 Occ=0.000000D+00 E= 4.000536D+00 MO Center= -1.2D+00, 1.1D+00, -8.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.143661 3 F s 10 -3.876569 1 F s 275 -3.505845 10 C s 14 2.485670 1 F s 72 -2.402573 3 F s 362 2.216039 13 C s 387 -2.076459 14 F s 329 -2.054377 12 F s 416 1.977709 15 F s 184 -1.930958 7 C s Vector 332 Occ=0.000000D+00 E= 4.033726D+00 MO Center= 9.5D-01, -2.2D-01, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.317022 15 F s 387 -5.308526 14 F s 300 3.464400 11 F s 271 -3.024783 10 C s 101 2.670930 4 C s 360 -2.020147 13 C py 389 -1.853859 14 F py 10 1.788781 1 F s 68 -1.781275 3 F s 356 -1.701657 13 C py Vector 333 Occ=0.000000D+00 E= 4.047553D+00 MO Center= -1.3D+00, 5.2D-01, -6.3D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.122138 16 F s 387 -3.574971 14 F s 68 -2.969325 3 F s 42 -2.629310 2 C pz 271 -2.529600 10 C s 101 2.372025 4 C s 275 2.356669 10 C s 358 2.356994 13 C s 416 -2.331949 15 F s 10 2.097593 1 F s Vector 334 Occ=0.000000D+00 E= 4.049355D+00 MO Center= -9.3D-01, 3.1D-01, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.798065 16 F s 387 -3.648350 14 F s 10 -3.134246 1 F s 42 2.316596 2 C pz 416 -1.874792 15 F s 97 -1.564552 4 C s 43 -1.451565 2 C s 184 1.263103 7 C s 356 -1.259194 13 C py 39 1.165185 2 C s Vector 335 Occ=0.000000D+00 E= 4.096034D+00 MO Center= -6.4D-01, -2.2D-01, -7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.312908 10 C s 155 4.911794 6 F s 213 3.982913 8 F s 362 3.816727 13 C s 97 -3.375563 4 C s 126 -3.153823 5 F s 188 2.914673 7 C s 242 -2.777669 9 F s 329 -2.586785 12 F s 68 -2.324657 3 F s Vector 336 Occ=0.000000D+00 E= 4.121479D+00 MO Center= -4.1D-01, 3.7D-01, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.335373 4 C s 188 -5.735827 7 C s 275 4.663027 10 C s 242 -4.479065 9 F s 43 -4.103899 2 C s 126 4.016463 5 F s 68 -3.258438 3 F s 10 -3.242083 1 F s 97 -3.219723 4 C s 329 2.972496 12 F s Vector 337 Occ=0.000000D+00 E= 4.128913D+00 MO Center= -1.5D+00, 4.7D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.114931 2 C s 184 3.686155 7 C s 97 -1.991529 4 C s 199 -1.846538 7 C dxy 155 -1.722962 6 F s 387 -1.682290 14 F s 35 -1.598803 2 C s 101 1.606420 4 C s 53 -1.577134 2 C dxx 112 -1.453601 4 C dxy Vector 338 Occ=0.000000D+00 E= 4.148093D+00 MO Center= 7.5D-01, -2.1D-01, 6.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.683347 11 F s 188 4.545356 7 C s 416 4.053003 15 F s 358 -4.024552 13 C s 275 -3.815309 10 C s 271 3.579294 10 C s 213 2.929675 8 F s 445 2.795998 16 F s 155 -2.738405 6 F s 362 2.352176 13 C s Vector 339 Occ=0.000000D+00 E= 4.198404D+00 MO Center= 2.8D-01, -2.6D-01, -5.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.366297 4 C s 300 -5.842275 11 F s 155 5.384018 6 F s 387 -3.967753 14 F s 275 -3.432395 10 C s 329 2.784033 12 F s 68 2.527658 3 F s 272 2.331266 10 C px 100 2.197951 4 C pz 43 -2.098218 2 C s Vector 340 Occ=0.000000D+00 E= 4.219492D+00 MO Center= 4.1D-01, -2.8D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.587054 8 F s 242 -4.185502 9 F s 358 3.974402 13 C s 445 -3.540469 16 F s 387 -2.919383 14 F s 97 2.757344 4 C s 43 2.582185 2 C s 10 2.452514 1 F s 155 -2.391730 6 F s 416 -1.993419 15 F s Vector 341 Occ=0.000000D+00 E= 4.245224D+00 MO Center= 4.0D-01, 3.5D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.106432 10 C s 329 -4.858893 12 F s 68 -4.199049 3 F s 39 3.775169 2 C s 10 -3.700934 1 F s 300 -3.458673 11 F s 213 -2.990052 8 F s 362 2.736559 13 C s 155 -2.513919 6 F s 275 -2.419796 10 C s Vector 342 Occ=0.000000D+00 E= 4.276309D+00 MO Center= 2.5D-01, -9.0D-02, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.132006 7 C s 101 -3.558377 4 C s 445 3.530129 16 F s 213 -2.916537 8 F s 188 2.543625 7 C s 362 2.388796 13 C s 275 -2.370840 10 C s 387 2.350226 14 F s 68 1.870667 3 F s 43 1.845293 2 C s Vector 343 Occ=0.000000D+00 E= 4.289068D+00 MO Center= -4.3D-02, -2.7D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.891826 4 C s 184 -4.331736 7 C s 329 3.051406 12 F s 97 2.999758 4 C s 43 -2.957447 2 C s 188 -2.770323 7 C s 271 -1.990106 10 C s 126 -1.840491 5 F s 242 1.807166 9 F s 10 -1.795089 1 F s Vector 344 Occ=0.000000D+00 E= 4.306789D+00 MO Center= -4.4D-01, -4.1D-01, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.343718 4 C s 126 7.235760 5 F s 97 -6.265367 4 C s 329 -4.528310 12 F s 271 4.409643 10 C s 43 -4.267176 2 C s 155 3.959232 6 F s 213 3.564960 8 F s 184 -3.459043 7 C s 275 -2.774716 10 C s Vector 345 Occ=0.000000D+00 E= 4.323593D+00 MO Center= 5.7D-01, 4.4D-02, -3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.255950 7 C s 184 7.578647 7 C s 242 -6.648651 9 F s 275 -3.661084 10 C s 43 3.100059 2 C s 101 2.948196 4 C s 213 -2.735524 8 F s 362 2.638746 13 C s 329 -2.564902 12 F s 300 -2.489396 11 F s Vector 346 Occ=0.000000D+00 E= 4.325877D+00 MO Center= -5.8D-01, 3.8D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -12.703731 10 C s 188 12.413228 7 C s 101 -4.777434 4 C s 362 4.135408 13 C s 445 -3.188897 16 F s 10 -2.860998 1 F s 184 -2.370944 7 C s 276 2.185910 10 C px 191 2.115172 7 C pz 449 1.901599 16 F s Vector 347 Occ=0.000000D+00 E= 4.359771D+00 MO Center= -1.9D-01, -4.0D-02, -5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.145646 4 C s 275 -10.878872 10 C s 43 -7.900190 2 C s 362 7.832818 13 C s 188 -6.603650 7 C s 300 -3.552038 11 F s 155 3.354846 6 F s 126 2.979664 5 F s 103 2.839346 4 C py 159 -2.547391 6 F s Vector 348 Occ=0.000000D+00 E= 4.370022D+00 MO Center= 8.1D-01, -6.9D-01, -5.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.841836 7 C s 275 -16.507672 10 C s 101 -7.820670 4 C s 213 4.669963 8 F s 362 3.505240 13 C s 191 3.278102 7 C pz 217 -3.191309 8 F s 242 2.942648 9 F s 276 2.397482 10 C px 246 -2.327298 9 F s Vector 349 Occ=0.000000D+00 E= 4.378465D+00 MO Center= 3.6D-01, -1.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.934128 13 C s 188 -4.428223 7 C s 213 3.130403 8 F s 242 -3.128226 9 F s 184 -2.902832 7 C s 445 2.647701 16 F s 449 -2.354386 16 F s 97 2.245680 4 C s 246 2.099806 9 F s 300 2.050056 11 F s Vector 350 Occ=0.000000D+00 E= 4.402778D+00 MO Center= -6.0D-02, -7.0D-02, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.127924 10 C s 362 -4.866059 13 C s 188 4.103651 7 C s 242 -3.415965 9 F s 43 -3.307283 2 C s 358 -2.934336 13 C s 97 2.663761 4 C s 184 2.613298 7 C s 217 -2.526933 8 F s 126 -2.056580 5 F s Vector 351 Occ=0.000000D+00 E= 4.421796D+00 MO Center= -2.2D-01, 3.2D-01, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.298420 4 C s 275 -6.939488 10 C s 43 -5.227985 2 C s 97 3.668363 4 C s 329 -3.560040 12 F s 213 -2.527370 8 F s 362 2.461679 13 C s 39 -2.372778 2 C s 126 2.041035 5 F s 155 -1.987616 6 F s Vector 352 Occ=0.000000D+00 E= 4.429020D+00 MO Center= -4.0D-01, 4.2D-02, -4.9D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.788494 4 C s 275 6.172100 10 C s 126 5.442368 5 F s 43 -5.026147 2 C s 362 -4.598054 13 C s 329 4.325006 12 F s 130 -3.783647 5 F s 333 -3.590870 12 F s 184 -2.834363 7 C s 242 2.297657 9 F s Vector 353 Occ=0.000000D+00 E= 4.475463D+00 MO Center= -2.7D-01, 1.2D-02, -6.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.133946 2 C s 97 2.034893 4 C s 184 -1.994913 7 C s 213 1.947446 8 F s 101 -1.890808 4 C s 358 -1.746407 13 C s 181 -1.664671 7 C px 39 1.576907 2 C s 94 -1.562047 4 C px 362 -1.419153 13 C s Vector 354 Occ=0.000000D+00 E= 4.861027D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.558715 4 C s 43 -5.665910 2 C s 188 -2.185890 7 C s 184 1.564918 7 C s 275 -1.525752 10 C s 36 -1.421967 2 C px 103 1.393700 4 C py 467 1.345279 17 H s 469 -1.207618 17 H px 97 -1.062669 4 C s Vector 355 Occ=0.000000D+00 E= 6.285657D+00 MO Center= 1.2D+00, -6.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.785038 7 C s 101 -3.048761 4 C s 278 1.817369 10 C pz 43 1.690275 2 C s 362 -1.650546 13 C s 271 1.025031 10 C s 190 0.942727 7 C py 275 -0.900837 10 C s 103 -0.786447 4 C py 384 0.784601 14 F px Vector 356 Occ=0.000000D+00 E= 6.316264D+00 MO Center= 4.3D-01, 1.5D-01, 1.1D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.998544 4 C s 97 1.628498 4 C s 275 -1.283723 10 C s 43 -1.251041 2 C s 414 0.992492 15 F py 410 -0.794864 15 F py 418 -0.701972 15 F py 189 0.656930 7 C px 39 -0.546240 2 C s 443 -0.538471 16 F py Vector 357 Occ=0.000000D+00 E= 6.322888D+00 MO Center= 2.6D-01, 1.9D-01, -4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.959846 13 C s 101 -0.728409 4 C s 189 -0.722820 7 C px 275 -0.710506 10 C s 43 0.694800 2 C s 242 -0.674611 9 F s 65 0.656201 3 F px 186 0.653361 7 C py 273 -0.655337 10 C py 213 0.648243 8 F s Vector 358 Occ=0.000000D+00 E= 6.327710D+00 MO Center= -3.6D-01, 5.6D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.680211 7 C s 43 -3.050914 2 C s 39 -2.603996 2 C s 362 -1.135684 13 C s 102 -1.083754 4 C px 103 1.076458 4 C py 14 0.838431 1 F s 35 0.758894 2 C s 45 0.747764 2 C py 278 0.712154 10 C pz Vector 359 Occ=0.000000D+00 E= 6.338819D+00 MO Center= -1.3D-01, -3.3D-01, 8.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.593079 13 C s 188 -1.555465 7 C s 43 1.440051 2 C s 184 1.076574 7 C s 275 -1.024590 10 C s 97 1.013831 4 C s 101 -0.985434 4 C s 39 -0.891000 2 C s 360 0.866624 13 C py 386 -0.699960 14 F pz Vector 360 Occ=0.000000D+00 E= 6.344437D+00 MO Center= 1.1D-01, 3.2D-01, 3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.963919 7 C s 39 -2.446541 2 C s 101 -2.437585 4 C s 275 -2.439160 10 C s 43 -1.396541 2 C s 102 -1.378855 4 C px 97 0.921708 4 C s 278 0.788751 10 C pz 276 0.714746 10 C px 35 0.663465 2 C s Vector 361 Occ=0.000000D+00 E= 6.352655D+00 MO Center= 4.2D-02, 1.2D-01, 9.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.983904 10 C s 362 -3.380993 13 C s 101 2.585495 4 C s 358 -2.289137 13 C s 188 -2.171984 7 C s 43 -1.577333 2 C s 184 1.566968 7 C s 39 -0.983079 2 C s 449 0.983665 16 F s 391 0.956370 14 F s Vector 362 Occ=0.000000D+00 E= 6.365764D+00 MO Center= -8.5D-01, -2.2D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.793660 10 C s 101 -2.987562 4 C s 189 -2.664683 7 C px 278 -1.655308 10 C pz 97 1.592403 4 C s 191 -1.539761 7 C pz 39 -1.324070 2 C s 102 -1.267492 4 C px 43 -1.222286 2 C s 188 -1.208293 7 C s Vector 363 Occ=0.000000D+00 E= 6.384893D+00 MO Center= -8.2D-02, 4.7D-02, 3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.497621 4 C s 188 -3.668759 7 C s 358 1.514723 13 C s 102 1.388731 4 C px 43 -1.294069 2 C s 275 1.208004 10 C s 189 1.200378 7 C px 97 -1.187279 4 C s 362 -1.064563 13 C s 184 1.054735 7 C s Vector 364 Occ=0.000000D+00 E= 6.392069D+00 MO Center= 6.1D-01, -2.4D-01, 4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.395740 10 C s 362 -2.454314 13 C s 188 -1.903499 7 C s 358 -1.416177 13 C s 101 -0.950790 4 C s 359 -0.870000 13 C px 391 0.839683 14 F s 39 0.803908 2 C s 191 -0.762826 7 C pz 97 -0.753241 4 C s Vector 365 Occ=0.000000D+00 E= 6.403430D+00 MO Center= -1.1D-01, 3.9D-01, 3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.792002 4 C s 188 -2.246329 7 C s 189 1.414191 7 C px 275 -1.231394 10 C s 102 1.044791 4 C px 358 -0.948261 13 C s 362 -0.892207 13 C s 43 -0.823635 2 C s 14 -0.814577 1 F s 97 -0.811850 4 C s Vector 366 Occ=0.000000D+00 E= 6.404793D+00 MO Center= 2.7D-01, 3.0D-01, 7.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.329422 13 C s 188 -2.098370 7 C s 275 2.043096 10 C s 101 1.615624 4 C s 39 1.458410 2 C s 43 -1.106183 2 C s 278 -0.971623 10 C pz 271 -0.913442 10 C s 103 0.718973 4 C py 189 -0.695244 7 C px Vector 367 Occ=0.000000D+00 E= 6.407932D+00 MO Center= 1.7D-01, 7.6D-02, -6.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.656176 13 C s 275 2.333709 10 C s 271 -2.030281 10 C s 188 -1.871310 7 C s 184 1.198343 7 C s 391 -1.066128 14 F s 101 0.903481 4 C s 43 -0.836207 2 C s 272 0.836787 10 C px 354 -0.764722 13 C s Vector 368 Occ=0.000000D+00 E= 6.418463D+00 MO Center= -1.6D-01, -1.8D-02, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.992765 4 C s 188 -3.656754 7 C s 275 3.233325 10 C s 43 -1.504655 2 C s 362 -1.358341 13 C s 102 1.277385 4 C px 271 -1.234300 10 C s 358 1.223971 13 C s 273 -1.009603 10 C py 184 -0.992346 7 C s Vector 369 Occ=0.000000D+00 E= 6.423495D+00 MO Center= -3.1D-01, -5.3D-01, -6.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.459673 4 C s 102 1.063829 4 C px 278 1.050438 10 C pz 362 -1.016490 13 C s 98 -0.940830 4 C px 189 0.931120 7 C px 130 -0.875325 5 F s 99 -0.799376 4 C py 275 -0.785796 10 C s 152 -0.779498 6 F px Vector 370 Occ=0.000000D+00 E= 6.433436D+00 MO Center= 2.1D-01, -2.4D-01, -3.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.838368 7 C s 184 -2.153127 7 C s 43 -1.539787 2 C s 362 -1.448211 13 C s 101 1.367056 4 C s 130 -1.262363 5 F s 100 1.147362 4 C pz 333 -1.148963 12 F s 273 1.001567 10 C py 191 0.911063 7 C pz Vector 371 Occ=0.000000D+00 E= 6.443348D+00 MO Center= 6.2D-01, 3.3D-01, 2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.335334 4 C s 43 -2.971742 2 C s 358 2.355304 13 C s 97 -2.215391 4 C s 188 -2.067104 7 C s 275 1.700023 10 C s 333 -1.278953 12 F s 278 -1.149800 10 C pz 362 1.135752 13 C s 103 0.966004 4 C py Vector 372 Occ=0.000000D+00 E= 6.453970D+00 MO Center= 2.6D-01, -7.0D-01, -2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.184880 10 C s 188 -2.584646 7 C s 271 -2.516773 10 C s 362 -2.461566 13 C s 187 1.405844 7 C pz 246 1.096894 9 F s 217 0.944231 8 F s 185 -0.904911 7 C px 186 0.879976 7 C py 272 0.865179 10 C px Vector 373 Occ=0.000000D+00 E= 6.463706D+00 MO Center= 4.8D-01, 1.1D-01, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.157604 13 C s 275 3.151332 10 C s 272 1.779172 10 C px 101 -1.644640 4 C s 39 -1.457939 2 C s 188 -1.122510 7 C s 271 -1.046175 10 C s 184 1.039627 7 C s 304 -1.037591 11 F s 186 0.979478 7 C py Vector 374 Occ=0.000000D+00 E= 6.506664D+00 MO Center= -9.2D-01, 2.7D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.025403 4 C s 188 -7.044884 7 C s 184 3.313551 7 C s 275 3.006493 10 C s 39 2.209350 2 C s 43 -1.888761 2 C s 271 -1.640551 10 C s 99 -1.272740 4 C py 189 1.161832 7 C px 445 1.032908 16 F s Vector 375 Occ=0.000000D+00 E= 6.518687D+00 MO Center= 5.6D-01, 5.5D-01, 7.0D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.219247 7 C s 97 3.045125 4 C s 275 -3.013225 10 C s 271 2.509265 10 C s 101 2.306864 4 C s 130 -1.747102 5 F s 43 -1.596956 2 C s 217 -1.278393 8 F s 186 -1.246414 7 C py 159 -1.230297 6 F s Vector 376 Occ=0.000000D+00 E= 6.527329D+00 MO Center= 1.3D-01, -5.2D-01, -9.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.320400 4 C s 188 1.791741 7 C s 185 1.591954 7 C px 362 -1.544953 13 C s 304 -1.350005 11 F s 130 -1.329740 5 F s 275 1.210451 10 C s 246 -1.128804 9 F s 271 1.116026 10 C s 272 0.940339 10 C px Vector 377 Occ=0.000000D+00 E= 6.550689D+00 MO Center= 3.7D-01, -2.6D-01, -6.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.917159 10 C s 362 -5.682261 13 C s 188 3.790308 7 C s 184 2.567899 7 C s 43 -2.407700 2 C s 97 2.246629 4 C s 101 2.230239 4 C s 217 -2.090817 8 F s 246 -1.920405 9 F s 278 1.819547 10 C pz Vector 378 Occ=0.000000D+00 E= 6.570164D+00 MO Center= -2.0D-01, 1.6D-02, -3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.262465 10 C s 184 3.875371 7 C s 97 -3.428914 4 C s 101 -3.339462 4 C s 271 3.224336 10 C s 362 -2.907404 13 C s 39 -1.981596 2 C s 358 -1.738618 13 C s 188 1.680156 7 C s 189 -1.353656 7 C px Vector 379 Occ=0.000000D+00 E= 6.579623D+00 MO Center= -5.8D-01, -6.4D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.506667 10 C s 97 -2.253383 4 C s 43 -1.972642 2 C s 387 -1.727249 14 F s 358 1.683707 13 C s 272 1.473042 10 C px 213 -1.387728 8 F s 100 1.355339 4 C pz 184 1.333490 7 C s 186 -1.335800 7 C py Vector 380 Occ=0.000000D+00 E= 6.581839D+00 MO Center= 1.0D+00, -1.8D-01, -4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.878897 7 C s 275 -8.896788 10 C s 101 -4.084209 4 C s 271 -4.017065 10 C s 184 3.976743 7 C s 362 3.115724 13 C s 333 1.426114 12 F s 97 -1.294201 4 C s 191 1.167767 7 C pz 304 1.163061 11 F s Vector 381 Occ=0.000000D+00 E= 6.619920D+00 MO Center= -1.2D+00, 1.0D+00, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.051293 4 C s 43 -5.532024 2 C s 39 -4.801730 2 C s 97 3.640940 4 C s 184 1.545175 7 C s 271 -1.540889 10 C s 103 1.482609 4 C py 358 1.397868 13 C s 246 -1.204941 9 F s 275 -1.174933 10 C s Vector 382 Occ=0.000000D+00 E= 6.741414D+00 MO Center= -1.3D+00, 1.2D+00, -6.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.222647 7 C s 275 -2.208144 10 C s 101 1.578423 4 C s 271 -1.571315 10 C s 97 1.503974 4 C s 184 1.305026 7 C s 43 -1.200043 2 C s 9 1.001715 1 F pz 39 -0.972114 2 C s 5 -0.743555 1 F pz Vector 383 Occ=0.000000D+00 E= 6.772857D+00 MO Center= 7.8D-01, -5.3D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.331864 4 C s 101 1.173480 4 C s 385 -1.057162 14 F py 188 -0.861172 7 C s 381 0.782859 14 F py 360 0.753418 13 C py 273 -0.683417 10 C py 327 0.648921 12 F py 391 0.636498 14 F s 356 -0.612051 13 C py Vector 384 Occ=0.000000D+00 E= 6.809386D+00 MO Center= 3.0D-01, -2.5D-01, 3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.295360 7 C s 362 -0.828605 13 C s 185 -0.727257 7 C px 442 -0.728961 16 F px 188 0.715555 7 C s 100 0.676723 4 C pz 275 0.626943 10 C s 290 0.600810 10 C dzz 358 -0.603590 13 C s 297 -0.585216 11 F px Vector 385 Occ=0.000000D+00 E= 6.833214D+00 MO Center= 3.9D-02, -2.4D-01, 9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.686604 7 C s 184 1.654592 7 C s 101 -1.464593 4 C s 271 1.183468 10 C s 97 -0.968748 4 C s 442 -0.866441 16 F px 358 -0.824069 13 C s 187 0.807520 7 C pz 186 -0.800301 7 C py 213 -0.742898 8 F s Vector 386 Occ=0.000000D+00 E= 6.888687D+00 MO Center= 1.2D-01, -1.0D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.555563 7 C s 101 -2.852184 4 C s 275 -2.122066 10 C s 184 1.397976 7 C s 43 0.964112 2 C s 115 -0.823939 4 C dyz 186 0.695319 7 C py 202 0.687367 7 C dyz 190 0.681246 7 C py 297 -0.674765 11 F px Vector 387 Occ=0.000000D+00 E= 6.940362D+00 MO Center= 6.9D-01, -3.9D-01, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.133542 10 C s 358 1.051524 13 C s 362 -0.943809 13 C s 188 -0.895151 7 C s 39 -0.883392 2 C s 211 -0.885241 8 F py 97 -0.805048 4 C s 288 -0.753462 10 C dyy 327 -0.747711 12 F py 99 -0.684713 4 C py Vector 388 Occ=0.000000D+00 E= 8.666947D+00 MO Center= 8.2D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.915655 13 C s 271 -9.747567 10 C s 354 3.325331 13 C s 372 -3.134516 13 C dxx 375 -3.110227 13 C dyy 377 -3.069509 13 C dzz 366 -2.544972 13 C dxx 369 -2.548491 13 C dyy 371 -2.504115 13 C dzz 184 2.262438 7 C s Vector 389 Occ=0.000000D+00 E= 8.677330D+00 MO Center= 1.7D-02, -3.1D-01, -5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.443689 7 C s 97 -8.557693 4 C s 271 -4.935595 10 C s 358 -3.181650 13 C s 180 2.865338 7 C s 203 -2.803914 7 C dzz 198 -2.785307 7 C dxx 201 -2.766915 7 C dyy 39 2.278762 2 C s 195 -2.253794 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700363D+00 MO Center= -1.2D+00, 6.6D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.679421 2 C s 97 -6.477102 4 C s 271 4.432438 10 C s 184 -3.970171 7 C s 35 3.428043 2 C s 53 -3.036327 2 C dxx 58 -2.890878 2 C dzz 56 -2.873835 2 C dyy 101 -2.571618 4 C s 47 -2.504484 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.723676D+00 MO Center= -6.2D-01, 2.2D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.101168 4 C s 39 5.067703 2 C s 271 -5.013680 10 C s 358 -3.940644 13 C s 35 3.145118 2 C s 93 2.831022 4 C s 114 -2.168851 4 C dyy 101 -2.152074 4 C s 116 -2.148302 4 C dzz 267 -2.094847 10 C s Vector 392 Occ=0.000000D+00 E= 8.771629D+00 MO Center= 3.1D-01, -1.8D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.943450 7 C s 271 6.301442 10 C s 97 3.748285 4 C s 180 3.286418 7 C s 267 3.105139 10 C s 93 2.484693 4 C s 198 -1.979441 7 C dxx 192 -1.966042 7 C dxx 203 -1.969327 7 C dzz 197 -1.949612 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984523D+00 MO Center= 3.1D-01, -3.8D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.676361 4 C s 188 -1.293325 7 C s 271 1.280271 10 C s 184 -1.167559 7 C s 275 1.012260 10 C s 39 -0.999150 2 C s 101 0.980042 4 C s 397 -0.947750 14 F dxz 457 0.832189 16 F dyz 428 -0.520539 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993673D+00 MO Center= 7.3D-01, -6.3D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.140426 10 C s 97 0.829750 4 C s 428 -0.767819 15 F dyz 188 0.694650 7 C s 184 -0.642335 7 C s 39 -0.628686 2 C s 395 0.568367 14 F dxx 400 -0.538060 14 F dzz 339 -0.457848 12 F dxz 358 -0.456330 13 C s Vector 395 Occ=0.000000D+00 E= 9.007471D+00 MO Center= 5.3D-01, 1.2D-01, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.286562 2 C s 188 -1.291480 7 C s 184 -0.961204 7 C s 358 -0.927541 13 C s 425 0.813296 15 F dxy 457 0.690469 16 F dyz 454 0.637905 16 F dxy 14 -0.573336 1 F s 101 0.562895 4 C s 426 -0.533177 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.009554D+00 MO Center= -5.9D-01, -5.1D-01, -7.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -0.847674 4 C s 39 0.777776 2 C s 188 0.755238 7 C s 136 0.685378 5 F dxz 138 -0.602671 5 F dyz 167 -0.550324 6 F dyz 187 0.535338 7 C pz 251 0.535302 9 F dxy 184 0.532231 7 C s 101 -0.511793 4 C s Vector 397 Occ=0.000000D+00 E= 9.011917D+00 MO Center= -3.8D-01, 4.7D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.144654 13 C s 271 -0.775372 10 C s 78 -0.750831 3 F dxz 97 0.537757 4 C s 457 -0.532281 16 F dyz 20 -0.510775 1 F dxz 312 -0.431824 11 F dyz 362 0.426705 13 C s 339 0.417533 12 F dxz 164 -0.396689 6 F dxy Vector 398 Occ=0.000000D+00 E= 9.021839D+00 MO Center= 1.1D+00, 1.6D-01, -1.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.304978 13 C s 97 1.263112 4 C s 39 1.166868 2 C s 312 -1.092921 11 F dyz 188 1.004785 7 C s 362 -0.934347 13 C s 275 0.909498 10 C s 339 0.902756 12 F dxz 43 -0.581008 2 C s 130 -0.540038 5 F s Vector 399 Occ=0.000000D+00 E= 9.022598D+00 MO Center= 2.3D-01, -1.4D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.730587 7 C s 251 -0.734125 9 F dxy 101 0.679671 4 C s 223 0.659280 8 F dxz 275 0.568733 10 C s 78 -0.490170 3 F dxz 126 0.460542 5 F s 39 0.447456 2 C s 43 -0.426239 2 C s 100 -0.422997 4 C pz Vector 400 Occ=0.000000D+00 E= 9.024875D+00 MO Center= 2.2D-01, -4.1D-01, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.033436 13 C s 164 -0.621079 6 F dxy 223 -0.537620 8 F dxz 97 -0.521918 4 C s 165 0.505916 6 F dxz 101 0.497756 4 C s 184 -0.482131 7 C s 35 -0.461290 2 C s 135 0.416257 5 F dxy 426 -0.368044 15 F dxz Vector 401 Occ=0.000000D+00 E= 9.067304D+00 MO Center= -2.1D-02, 4.8D-01, -4.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.654971 2 C s 271 -0.588080 10 C s 362 -0.571113 13 C s 101 0.533216 4 C s 80 -0.528009 3 F dyz 275 0.489089 10 C s 72 -0.466621 3 F s 164 -0.432822 6 F dxy 342 -0.432886 12 F dzz 337 0.430648 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.083749D+00 MO Center= 4.7D-02, -3.3D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.149213 13 C s 275 0.923862 10 C s 251 -0.531356 9 F dxy 135 0.513861 5 F dxy 271 -0.502805 10 C s 223 0.459511 8 F dxz 39 -0.448909 2 C s 329 0.432498 12 F s 362 -0.429718 13 C s 164 -0.411810 6 F dxy Vector 403 Occ=0.000000D+00 E= 9.086690D+00 MO Center= -7.1D-01, 8.4D-01, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.323337 10 C s 271 1.235456 10 C s 77 0.870458 3 F dxy 43 -0.788609 2 C s 101 0.779316 4 C s 362 -0.741966 13 C s 19 -0.660281 1 F dxy 80 0.628812 3 F dyz 246 -0.582829 9 F s 184 0.517024 7 C s Vector 404 Occ=0.000000D+00 E= 9.097556D+00 MO Center= 3.3D-01, -6.2D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.942746 14 F dxy 397 0.756402 14 F dxz 425 -0.591337 15 F dxy 358 -0.515084 13 C s 402 -0.478841 14 F dxy 180 0.435987 7 C s 428 -0.435225 15 F dyz 456 0.436847 16 F dyy 164 0.429514 6 F dxy 271 0.431618 10 C s Vector 405 Occ=0.000000D+00 E= 9.106626D+00 MO Center= 3.3D-01, 2.3D-02, 9.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.320732 7 C s 39 -0.921244 2 C s 275 0.757078 10 C s 180 0.736200 7 C s 101 -0.729247 4 C s 455 0.649770 16 F dxz 362 -0.606879 13 C s 397 0.606817 14 F dxz 271 0.535531 10 C s 339 -0.528976 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.114905D+00 MO Center= -5.1D-01, 2.4D-01, -7.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.195106 13 C s 184 0.678566 7 C s 275 -0.629093 10 C s 97 -0.605084 4 C s 19 0.600625 1 F dxy 333 -0.558666 12 F s 180 -0.510770 7 C s 185 -0.459982 7 C px 360 0.439038 13 C py 466 0.440586 17 H s Vector 407 Occ=0.000000D+00 E= 9.119653D+00 MO Center= -6.6D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.363993 4 C s 19 -1.061799 1 F dxy 358 -1.015074 13 C s 275 0.773563 10 C s 362 -0.762920 13 C s 271 0.719584 10 C s 164 -0.695593 6 F dxy 77 -0.573572 3 F dxy 25 0.553954 1 F dxy 180 0.520806 7 C s Vector 408 Occ=0.000000D+00 E= 9.125893D+00 MO Center= 3.7D-01, -9.1D-02, 8.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.918087 13 C s 101 1.819155 4 C s 271 1.336042 10 C s 43 -0.787451 2 C s 354 0.736165 13 C s 362 -0.640790 13 C s 217 -0.551725 8 F s 361 0.539436 13 C pz 93 0.499546 4 C s 391 0.490517 14 F s Vector 409 Occ=0.000000D+00 E= 9.134541D+00 MO Center= -3.2D-01, -2.0D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.297548 10 C s 101 0.867337 4 C s 97 -0.725753 4 C s 43 -0.674872 2 C s 338 -0.662774 12 F dxy 362 -0.653693 13 C s 39 -0.621369 2 C s 100 -0.595114 4 C pz 358 0.550738 13 C s 223 -0.532746 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140255D+00 MO Center= 7.2D-01, 1.4D-01, -6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.391982 10 C s 43 0.996832 2 C s 97 -0.951558 4 C s 39 0.941188 2 C s 101 -0.821418 4 C s 251 0.733961 9 F dxy 309 -0.674170 11 F dxy 362 -0.623244 13 C s 186 -0.613635 7 C py 252 0.615340 9 F dxz Vector 411 Occ=0.000000D+00 E= 9.147382D+00 MO Center= 3.0D-01, 2.0D-02, -1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.353631 4 C s 93 -0.724251 4 C s 43 -0.639215 2 C s 358 0.634373 13 C s 188 0.596313 7 C s 304 0.554569 11 F s 254 -0.502054 9 F dyz 184 -0.477901 7 C s 339 -0.470785 12 F dxz 77 -0.455513 3 F dxy Vector 412 Occ=0.000000D+00 E= 9.149159D+00 MO Center= -2.7D-01, -2.9D-03, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.819980 4 C s 354 0.704527 13 C s 184 0.688778 7 C s 271 0.657997 10 C s 35 0.639331 2 C s 358 -0.626987 13 C s 164 0.622150 6 F dxy 77 -0.561831 3 F dxy 39 -0.549400 2 C s 188 -0.494902 7 C s Vector 413 Occ=0.000000D+00 E= 9.164597D+00 MO Center= -3.5D-01, 8.0D-01, -4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.359312 4 C s 39 -1.027371 2 C s 358 0.992643 13 C s 97 0.844054 4 C s 338 -0.652791 12 F dxy 42 -0.627398 2 C pz 188 -0.600614 7 C s 81 -0.486688 3 F dzz 19 -0.458628 1 F dxy 272 0.446291 10 C px Vector 414 Occ=0.000000D+00 E= 9.170402D+00 MO Center= 3.4D-01, -1.9D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.317228 10 C s 267 -1.135797 10 C s 275 1.006987 10 C s 39 0.540247 2 C s 101 -0.534250 4 C s 304 -0.523790 11 F s 333 -0.503249 12 F s 428 -0.486651 15 F dyz 339 0.478462 12 F dxz 458 0.465904 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.179967D+00 MO Center= -1.9D-01, -2.1D-02, -5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.012434 7 C s 271 -1.720877 10 C s 180 -1.324973 7 C s 97 -1.291575 4 C s 101 1.028188 4 C s 201 -0.855470 7 C dyy 275 0.813660 10 C s 203 -0.798263 7 C dzz 43 -0.736925 2 C s 198 -0.702046 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.188225D+00 MO Center= -6.5D-02, 1.4D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.274571 7 C s 271 -1.796802 10 C s 272 0.980368 10 C px 180 -0.888682 7 C s 100 0.768923 4 C pz 39 -0.697052 2 C s 273 -0.685101 10 C py 338 -0.686241 12 F dxy 97 -0.594749 4 C s 309 0.544460 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.217119D+00 MO Center= -1.8D-02, -4.0D-01, -5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.974077 10 C s 39 1.939438 2 C s 358 -1.300562 13 C s 186 -0.894016 7 C py 35 -0.796066 2 C s 242 0.766034 9 F s 187 0.691337 7 C pz 267 0.686090 10 C s 213 -0.681931 8 F s 135 -0.605010 5 F dxy Vector 418 Occ=0.000000D+00 E= 9.220779D+00 MO Center= 5.2D-01, -4.3D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.705671 10 C s 188 1.992818 7 C s 358 -1.872381 13 C s 97 1.499125 4 C s 275 -1.095601 10 C s 223 0.936521 8 F dxz 267 -0.915575 10 C s 100 -0.741465 4 C pz 300 -0.735165 11 F s 155 -0.686162 6 F s Vector 419 Occ=0.000000D+00 E= 9.226544D+00 MO Center= -2.1D-01, 5.8D-03, -4.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.372623 4 C s 271 -1.588064 10 C s 184 -1.272762 7 C s 93 -1.228760 4 C s 101 -1.222333 4 C s 188 0.948929 7 C s 185 0.742803 7 C px 267 0.718172 10 C s 111 -0.619141 4 C dxx 98 0.570162 4 C px Vector 420 Occ=0.000000D+00 E= 9.240495D+00 MO Center= 7.1D-01, -3.3D-01, 1.8D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.232277 10 C s 97 1.154224 4 C s 359 -0.892628 13 C px 184 -0.845668 7 C s 101 0.801491 4 C s 457 0.723744 16 F dyz 43 -0.707961 2 C s 396 -0.671501 14 F dxy 275 -0.632505 10 C s 429 -0.617375 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.254628D+00 MO Center= 5.1D-01, -2.0D-02, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.753949 10 C s 184 -1.198478 7 C s 275 -0.893053 10 C s 455 -0.818117 16 F dxz 428 -0.797640 15 F dyz 329 -0.766100 12 F s 399 0.739277 14 F dyz 358 -0.663402 13 C s 457 -0.629754 16 F dyz 267 -0.581177 10 C s Vector 422 Occ=0.000000D+00 E= 9.300248D+00 MO Center= -9.6D-01, 8.4D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.638291 4 C s 39 1.614755 2 C s 271 -1.244910 10 C s 275 0.764309 10 C s 78 0.730469 3 F dxz 93 -0.706049 4 C s 80 -0.697702 3 F dyz 101 0.641722 4 C s 40 0.622398 2 C px 20 -0.555079 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308230D+00 MO Center= -1.1D+00, 2.8D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.087304 10 C s 184 -1.700750 7 C s 358 -1.541612 13 C s 97 1.372806 4 C s 20 -0.706476 1 F dxz 225 0.570919 8 F dyz 267 -0.563648 10 C s 19 -0.552729 1 F dxy 180 0.545447 7 C s 93 -0.511646 4 C s Vector 424 Occ=0.000000D+00 E= 9.316168D+00 MO Center= 1.5D-01, 1.2D-01, -3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.506468 7 C s 39 -0.740135 2 C s 274 0.678888 10 C pz 97 -0.658981 4 C s 341 -0.655308 12 F dyz 271 -0.648545 10 C s 20 0.587996 1 F dxz 310 -0.549105 11 F dxz 43 -0.527615 2 C s 93 0.524929 4 C s Vector 425 Occ=0.000000D+00 E= 9.342871D+00 MO Center= 4.0D-01, 1.8D-01, -4.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.277835 7 C s 97 -0.992194 4 C s 341 0.873771 12 F dyz 362 -0.657899 13 C s 275 0.583429 10 C s 347 -0.567150 12 F dyz 180 -0.549298 7 C s 101 0.535366 4 C s 225 -0.515338 8 F dyz 289 -0.491736 10 C dyz Vector 426 Occ=0.000000D+00 E= 9.375769D+00 MO Center= 3.2D-01, -3.9D-01, 4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.174099 7 C s 271 1.513372 10 C s 39 -1.465279 2 C s 358 -1.167068 13 C s 180 -0.970740 7 C s 310 0.859390 11 F dxz 267 -0.787989 10 C s 35 0.630235 2 C s 316 -0.569719 11 F dxz 399 -0.572428 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.414670D+00 MO Center= 6.8D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.388874 7 C s 271 -1.815946 10 C s 39 -1.402664 2 C s 97 1.310450 4 C s 180 -1.121610 7 C s 267 1.018296 10 C s 399 0.744185 14 F dyz 310 0.709279 11 F dxz 358 -0.606515 13 C s 455 0.572664 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.433397D+00 MO Center= 2.6D-01, 2.4D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.145250 4 C s 271 -0.899072 10 C s 188 -0.877519 7 C s 275 -0.790664 10 C s 289 -0.784418 10 C dyz 310 -0.740279 11 F dxz 185 -0.707437 7 C px 55 -0.644458 2 C dxz 115 0.579015 4 C dyz 184 0.561068 7 C s Vector 429 Occ=0.000000D+00 E= 9.451016D+00 MO Center= 6.2D-01, -3.7D-01, -4.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.169316 4 C s 271 -1.717232 10 C s 222 -1.079468 8 F dxy 341 -0.967687 12 F dyz 358 0.970975 13 C s 93 -0.914311 4 C s 228 0.738953 8 F dxy 347 0.671025 12 F dyz 267 0.648115 10 C s 98 0.608069 4 C px Vector 430 Occ=0.000000D+00 E= 9.512456D+00 MO Center= -5.5D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.710724 7 C s 275 -1.287474 10 C s 115 1.105818 4 C dyz 113 -0.854006 4 C dxz 39 -0.755480 2 C s 271 0.720247 10 C s 57 0.688192 2 C dyz 199 0.645067 7 C dxy 200 -0.642098 7 C dxz 55 -0.615834 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.548648D+00 MO Center= -6.5D-01, 5.9D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.101094 4 C s 184 -2.039364 7 C s 39 -1.968166 2 C s 188 1.923176 7 C s 271 1.057466 10 C s 101 -0.974167 4 C s 358 -0.897223 13 C s 116 -0.871640 4 C dzz 58 0.761011 2 C dzz 165 -0.735088 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.576824D+00 MO Center= 3.6D-01, 4.9D-01, -5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.790648 10 C s 101 -1.222192 4 C s 271 -1.194351 10 C s 97 0.941477 4 C s 184 0.928596 7 C s 338 0.822801 12 F dxy 286 -0.816931 10 C dxy 39 -0.806085 2 C s 188 -0.760882 7 C s 358 0.727751 13 C s Vector 433 Occ=0.000000D+00 E= 9.603345D+00 MO Center= 7.5D-02, 1.8D-01, -6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.478175 4 C s 39 -1.078599 2 C s 225 -0.820835 8 F dyz 338 -0.757536 12 F dxy 202 0.744913 7 C dyz 271 -0.742257 10 C s 286 0.722784 10 C dxy 231 0.629331 8 F dyz 200 -0.625094 7 C dxz 267 0.602780 10 C s Vector 434 Occ=0.000000D+00 E= 9.609253D+00 MO Center= -5.3D-01, -2.2D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.402379 4 C s 200 0.967421 7 C dxz 112 -0.923862 4 C dxy 93 -0.838496 4 C s 113 0.806432 4 C dxz 39 -0.763034 2 C s 202 -0.613750 7 C dyz 289 -0.610358 10 C dyz 225 0.606055 8 F dyz 252 -0.546237 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657090D+00 MO Center= 6.5D-01, -2.3D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.357646 13 C s 372 -1.020169 13 C dxx 373 -0.957616 13 C dxy 416 0.882000 15 F s 396 0.871432 14 F dxy 290 0.754268 10 C dzz 402 -0.704055 14 F dxy 426 -0.649841 15 F dxz 287 0.636110 10 C dxz 419 -0.572251 15 F pz Vector 436 Occ=0.000000D+00 E= 9.675292D+00 MO Center= 5.6D-01, -3.5D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.289631 7 C s 376 1.200248 13 C dyz 455 1.012793 16 F dxz 271 -0.985696 10 C s 275 0.973500 10 C s 373 0.976923 13 C dxy 445 0.922778 16 F s 289 0.847534 10 C dyz 461 -0.851720 16 F dxz 287 -0.792612 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.735745D+00 MO Center= -3.4D-02, -1.2D-01, 7.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.029572 13 C s 184 2.624463 7 C s 271 -2.288019 10 C s 275 2.257995 10 C s 362 -1.551936 13 C s 97 -1.487177 4 C s 375 -1.481186 13 C dyy 39 1.380751 2 C s 372 -1.334603 13 C dxx 387 1.264096 14 F s Vector 438 Occ=0.000000D+00 E= 9.756140D+00 MO Center= -6.5D-01, 2.8D-01, 1.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.684569 13 C s 39 -2.996353 2 C s 275 1.892193 10 C s 97 1.698469 4 C s 68 -1.323085 3 F s 362 -1.308520 13 C s 375 -1.312227 13 C dyy 372 -1.262294 13 C dxx 271 -1.166397 10 C s 58 1.088742 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775848D+00 MO Center= -1.2D+00, 1.5D+00, -6.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.023017 1 F s 101 1.803190 4 C s 42 -1.587177 2 C pz 68 -1.592487 3 F s 188 1.323962 7 C s 43 -1.263741 2 C s 100 -1.253926 4 C pz 22 -1.114288 1 F dyz 38 -1.116455 2 C pz 57 -1.107278 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.794699D+00 MO Center= 5.5D-01, 2.4D-01, 2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.997195 12 F s 300 -1.715444 11 F s 273 -1.669924 10 C py 188 1.571125 7 C s 97 1.328914 4 C s 362 -1.272703 13 C s 184 -1.245252 7 C s 271 1.247176 10 C s 304 -1.167918 11 F s 445 1.168739 16 F s Vector 441 Occ=0.000000D+00 E= 9.804841D+00 MO Center= 3.4D-02, -1.2D-03, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.123971 12 F s 126 -1.914324 5 F s 242 1.580641 9 F s 100 1.559636 4 C pz 155 1.516314 6 F s 273 -1.313240 10 C py 275 -1.290736 10 C s 331 -1.147713 12 F py 416 1.095979 15 F s 186 -1.071756 7 C py Vector 442 Occ=0.000000D+00 E= 9.817380D+00 MO Center= 1.6D-01, -1.6D-01, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.594480 10 C s 126 2.095367 5 F s 300 2.038735 11 F s 100 -1.413165 4 C pz 285 -1.324007 10 C dxx 272 -1.294671 10 C px 101 -1.266319 4 C s 301 -0.998354 11 F px 416 0.951643 15 F s 213 0.920555 8 F s Vector 443 Occ=0.000000D+00 E= 9.831508D+00 MO Center= 4.2D-01, -1.1D+00, -4.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.832030 8 F s 186 2.306874 7 C py 271 -2.262647 10 C s 184 1.991277 7 C s 39 -1.972261 2 C s 215 1.497251 8 F py 242 -1.496633 9 F s 201 -1.315064 7 C dyy 101 -1.142248 4 C s 217 1.105338 8 F s Vector 444 Occ=0.000000D+00 E= 9.847706D+00 MO Center= -4.8D-01, -3.2D-01, -5.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.232483 4 C s 155 2.281010 6 F s 387 1.509401 14 F s 360 1.309947 13 C py 116 -1.281488 4 C dzz 68 1.244530 3 F s 271 -1.179421 10 C s 100 1.080351 4 C pz 99 1.058541 4 C py 158 1.052069 6 F pz Vector 445 Occ=0.000000D+00 E= 9.854179D+00 MO Center= 7.7D-01, -2.6D-02, 9.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.297114 7 C s 242 2.698228 9 F s 416 -1.789860 15 F s 187 1.780636 7 C pz 358 -1.672432 13 C s 359 1.614702 13 C px 43 1.427691 2 C s 101 -1.428534 4 C s 203 -1.310702 7 C dzz 97 -1.281479 4 C s Vector 446 Occ=0.000000D+00 E= 9.870122D+00 MO Center= 5.6D-01, -2.9D-01, -5.8D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.205362 7 C s 184 -1.812871 7 C s 242 -1.723559 9 F s 445 1.508539 16 F s 213 -1.495663 8 F s 271 1.389080 10 C s 329 -1.225900 12 F s 359 1.101132 13 C px 203 1.028342 7 C dzz 300 1.019262 11 F s Vector 447 Occ=0.000000D+00 E= 9.879084D+00 MO Center= 7.1D-01, -3.5D-01, 7.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.449717 10 C s 97 -2.154716 4 C s 275 -2.073903 10 C s 300 1.898047 11 F s 387 1.748625 14 F s 358 -1.491072 13 C s 416 -1.462259 15 F s 272 -1.342619 10 C px 155 -1.301828 6 F s 285 -1.271782 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299349D+01 MO Center= -9.3D-01, 1.3D+00, -7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.701607 3 F s 275 -5.393070 10 C s 6 -4.469964 1 F s 68 3.993739 3 F s 188 3.762823 7 C s 101 -3.566034 4 C s 10 -3.184953 1 F s 362 2.460555 13 C s 76 -2.282658 3 F dxx 79 -2.287700 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301008D+01 MO Center= 1.2D+00, 4.0D-02, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.657075 15 F s 416 4.876011 15 F s 441 -3.675852 16 F s 275 -3.314106 10 C s 445 -2.740283 16 F s 296 2.673543 11 F s 424 -2.682767 15 F dxx 427 -2.670329 15 F dyy 429 -2.678318 15 F dzz 433 -2.257772 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306737D+01 MO Center= 2.9D-01, -6.3D-01, 1.6D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.908852 14 F s 101 -4.898216 4 C s 387 4.415081 14 F s 441 -3.737717 16 F s 412 -3.050008 15 F s 445 -2.726435 16 F s 395 -2.387458 14 F dxx 398 -2.393600 14 F dyy 400 -2.384954 14 F dzz 416 -2.297972 15 F s Vector 451 Occ=0.000000D+00 E= 2.316749D+01 MO Center= -1.7D-01, -2.2D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.308111 6 F s 296 4.258394 11 F s 155 4.093191 6 F s 300 3.302569 11 F s 64 -3.146916 3 F s 188 -2.897914 7 C s 101 2.365956 4 C s 68 -2.277776 3 F s 122 -2.237671 5 F s 163 -2.152635 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323509D+01 MO Center= -1.6D-01, 1.8D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.898992 9 F s 242 4.354407 9 F s 6 4.131383 1 F s 209 -3.441247 8 F s 10 3.069597 1 F s 213 -3.056977 8 F s 43 2.661173 2 C s 64 2.397673 3 F s 250 -2.027534 9 F dxx 253 -2.023105 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327745D+01 MO Center= 2.9D-01, 2.1D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.299138 11 F s 300 3.797060 11 F s 64 3.147812 3 F s 325 -3.083176 12 F s 43 3.002154 2 C s 151 -2.908131 6 F s 329 -2.720600 12 F s 155 -2.567256 6 F s 68 2.501640 3 F s 101 -2.406924 4 C s Vector 454 Occ=0.000000D+00 E= 2.332041D+01 MO Center= 6.1D-02, -3.7D-01, 6.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 4.007480 14 F s 209 3.658810 8 F s 275 -3.636964 10 C s 213 3.444840 8 F s 188 3.353889 7 C s 387 3.363246 14 F s 6 3.175758 1 F s 441 3.111086 16 F s 362 2.828170 13 C s 10 2.770003 1 F s Vector 455 Occ=0.000000D+00 E= 2.336997D+01 MO Center= -6.7D-02, -4.4D-02, 6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.865190 16 F s 445 4.025108 16 F s 101 -3.299292 4 C s 383 3.239112 14 F s 6 -3.151253 1 F s 238 2.833748 9 F s 387 2.662760 14 F s 242 2.580938 9 F s 10 -2.528340 1 F s 362 2.437039 13 C s Vector 456 Occ=0.000000D+00 E= 2.348220D+01 MO Center= 3.0D-01, -2.9D-01, -6.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.608309 7 C s 275 -10.397307 10 C s 101 -8.837672 4 C s 209 3.807877 8 F s 238 3.803519 9 F s 325 -3.696882 12 F s 122 -3.563831 5 F s 329 -3.177678 12 F s 213 3.092722 8 F s 242 3.108048 9 F s Vector 457 Occ=0.000000D+00 E= 2.351594D+01 MO Center= -4.2D-01, -2.0D-01, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.802705 4 C s 275 -10.923728 10 C s 43 -6.236007 2 C s 122 5.378786 5 F s 362 5.343864 13 C s 126 5.067085 5 F s 325 -4.107424 12 F s 329 -3.834877 12 F s 151 3.144613 6 F s 97 -2.974693 4 C s Vector 458 Occ=0.000000D+00 E= 2.353677D+01 MO Center= 4.5D-01, -1.2D-01, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.394156 7 C s 362 -5.613615 13 C s 275 4.401867 10 C s 184 -4.044672 7 C s 238 4.034914 9 F s 242 3.984075 9 F s 209 3.881677 8 F s 325 3.879336 12 F s 213 3.756628 8 F s 329 3.693988 12 F s Vector 459 Occ=0.000000D+00 E= 3.557098D+01 MO Center= -8.3D-01, 3.2D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.614951 2 C s 97 6.930142 4 C s 184 6.275586 7 C s 35 3.348116 2 C s 271 3.052875 10 C s 31 -3.005526 2 C s 358 2.933869 13 C s 93 2.363393 4 C s 89 -2.284810 4 C s 56 -2.248212 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579737D+01 MO Center= 8.9D-02, 2.8D-01, 1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.036591 10 C s 39 -8.121261 2 C s 358 5.959293 13 C s 184 4.233110 7 C s 263 -2.898799 10 C s 267 2.723339 10 C s 290 -2.607561 10 C dzz 31 2.576587 2 C s 285 -2.474033 10 C dxx 53 2.374610 2 C dxx Vector 461 Occ=0.000000D+00 E= 3.600043D+01 MO Center= -2.1D-01, -9.8D-02, 3.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.830670 13 C s 97 -8.727561 4 C s 39 7.799086 2 C s 184 -3.318432 7 C s 350 -3.214395 13 C s 375 -3.014797 13 C dyy 377 -3.017632 13 C dzz 372 -2.985522 13 C dxx 89 2.471909 4 C s 354 2.454325 13 C s Vector 462 Occ=0.000000D+00 E= 3.635749D+01 MO Center= -2.8D-01, -1.4D-01, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.549432 4 C s 358 8.515757 13 C s 271 -6.286265 10 C s 39 -5.938152 2 C s 184 -5.744765 7 C s 89 -3.114625 4 C s 116 -2.983337 4 C dzz 114 -2.896040 4 C dyy 111 -2.873301 4 C dxx 93 2.385458 4 C s Vector 463 Occ=0.000000D+00 E= 3.638287D+01 MO Center= 5.6D-01, -2.0D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.852068 7 C s 271 -11.457266 10 C s 97 -4.139924 4 C s 358 3.997326 13 C s 176 -3.400966 7 C s 201 -3.287926 7 C dyy 198 -3.263673 7 C dxx 203 -3.232658 7 C dzz 39 -2.896543 2 C s 263 2.903131 10 C s Vector 464 Occ=0.000000D+00 E= 8.518281D+01 MO Center= -2.9D-01, 1.0D+00, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.606376 10 C s 64 -3.056901 3 F s 68 -2.983236 3 F s 101 2.942987 4 C s 188 -2.594149 7 C s 416 2.604360 15 F s 6 2.569728 1 F s 412 2.539876 15 F s 10 2.511599 1 F s 60 2.484580 3 F s Vector 465 Occ=0.000000D+00 E= 8.524426D+01 MO Center= 5.6D-01, 4.3D-01, 1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928853 10 C s 416 -3.471601 15 F s 412 -3.366736 15 F s 188 -2.971470 7 C s 408 2.744369 15 F s 64 -2.254721 3 F s 445 2.254633 16 F s 68 -2.211444 3 F s 441 2.098662 16 F s 101 1.928353 4 C s Vector 466 Occ=0.000000D+00 E= 8.544704D+01 MO Center= 2.4D-01, -7.1D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.034335 4 C s 387 -3.886241 14 F s 383 -3.713508 14 F s 379 3.035071 14 F s 445 2.438492 16 F s 441 2.382822 16 F s 188 -2.225061 7 C s 43 -2.211683 2 C s 378 -1.983147 14 F s 416 1.950573 15 F s Vector 467 Occ=0.000000D+00 E= 8.579233D+01 MO Center= -2.8D-01, -2.1D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.670457 6 F s 151 3.360521 6 F s 147 -2.747019 6 F s 300 2.695354 11 F s 296 2.476835 11 F s 292 -2.026067 11 F s 68 -1.997528 3 F s 188 -1.975266 7 C s 64 -1.964539 3 F s 43 -1.874198 2 C s Vector 468 Occ=0.000000D+00 E= 8.608314D+01 MO Center= -4.1D-01, 4.8D-01, -9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.469464 9 F s 43 3.121029 2 C s 10 3.023360 1 F s 6 2.839381 1 F s 238 2.716572 9 F s 2 -2.290632 1 F s 234 -2.279847 9 F s 68 2.255788 3 F s 213 -2.070800 8 F s 64 1.994392 3 F s Vector 469 Occ=0.000000D+00 E= 8.623366D+01 MO Center= 4.9D-01, -6.8D-03, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.278178 11 F s 43 2.746115 2 C s 296 2.616001 11 F s 329 -2.523133 12 F s 213 2.360659 8 F s 155 -2.211594 6 F s 101 -2.186364 4 C s 292 -2.176640 11 F s 325 -1.976269 12 F s 68 1.832276 3 F s Vector 470 Occ=0.000000D+00 E= 8.643154D+01 MO Center= 1.0D-01, -3.6D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.745631 10 C s 213 -3.483107 8 F s 188 -3.204121 7 C s 10 -2.690715 1 F s 209 -2.608703 8 F s 362 -2.588305 13 C s 387 -2.567213 14 F s 6 -2.195628 1 F s 101 2.195647 4 C s 205 2.188171 8 F s Vector 471 Occ=0.000000D+00 E= 8.651585D+01 MO Center= 5.5D-02, -1.8D-01, 8.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.774895 4 C s 445 -4.017537 16 F s 441 -3.441646 16 F s 437 2.803978 16 F s 188 -2.469947 7 C s 362 -2.406891 13 C s 387 -2.395024 14 F s 242 -2.319399 9 F s 383 -2.105846 14 F s 155 2.047493 6 F s Vector 472 Occ=0.000000D+00 E= 8.691135D+01 MO Center= 5.5D-01, -1.7D-01, -5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.120943 7 C s 275 -11.024315 10 C s 101 -7.141451 4 C s 329 -3.175860 12 F s 242 2.805923 9 F s 213 2.688472 8 F s 325 -2.594947 12 F s 238 2.466165 9 F s 362 2.454543 13 C s 209 2.412078 8 F s Vector 473 Occ=0.000000D+00 E= 8.706317D+01 MO Center= -3.6D-01, -1.6D-01, -7.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.761080 4 C s 275 -10.369631 10 C s 362 5.845542 13 C s 43 -5.401795 2 C s 126 4.423020 5 F s 329 -3.683917 12 F s 122 3.331730 5 F s 118 -2.773719 5 F s 325 -2.785195 12 F s 97 -2.533871 4 C s Vector 474 Occ=0.000000D+00 E= 8.716333D+01 MO Center= 2.2D-01, -2.9D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.338634 7 C s 362 -4.510222 13 C s 43 -4.169937 2 C s 184 -3.906190 7 C s 242 3.798948 9 F s 213 3.426848 8 F s 126 3.270666 5 F s 329 2.993871 12 F s 238 2.657263 9 F s 275 2.629659 10 C s center of mass -------------- x = 0.03846731 y = 0.00105847 z = 0.03121769 moments of inertia (a.u.) ------------------ 3442.085631702198 317.541566358623 -770.029972785679 317.541566358623 3947.159793165337 223.565917670595 -770.029972785679 223.565917670595 2937.564300875144 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.678391 -1.217644 -1.217644 1.756898 1 0 1 0 0.098775 -0.607139 -0.607139 1.313054 1 0 0 1 -0.074378 -1.223594 -1.223594 2.372811 2 2 0 0 -60.216778 -448.834392 -448.834392 837.452006 2 1 1 0 -1.414796 78.522259 78.522259 -158.459315 2 1 0 1 1.936661 -187.316347 -187.316347 376.569355 2 0 2 0 -65.745610 -323.083943 -323.083943 580.422276 2 0 1 1 -0.542155 54.646221 54.646221 -109.834597 2 0 0 2 -65.216053 -564.919997 -564.919997 1064.623942 Line search: step= 1.00 grad=-2.0D-04 hess= 1.1D-04 energy= -1289.819017 mode=accept new step= 1.00 predicted energy= -1289.819017 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58923371 1.81874706 0.13044227 2 C 6.0000 -1.74073490 1.16906512 -1.04498218 3 F 9.0000 -1.11738278 1.87435215 -2.01380724 4 C 6.0000 -1.16363047 -0.26097909 -0.96151046 5 F 9.0000 -1.77642160 -0.89239207 0.06708992 6 F 9.0000 -1.52715742 -0.87763208 -2.11443774 7 C 6.0000 0.37653464 -0.48438975 -0.82937103 8 F 9.0000 0.56804837 -1.82088826 -0.84186437 9 F 9.0000 0.96521191 0.04360449 -1.92115224 10 C 6.0000 1.15528702 0.08996064 0.40193284 11 F 9.0000 2.43318430 -0.32036729 0.24727965 12 F 9.0000 1.12659326 1.43473774 0.34652770 13 C 6.0000 0.71004196 -0.34937526 1.83407906 14 F 9.0000 0.48903097 -1.66508593 1.88438777 15 F 9.0000 1.68394168 -0.04254134 2.69386522 16 F 9.0000 -0.39936146 0.29365505 2.20314134 17 H 1.0000 -2.80336084 1.09344250 -1.27850260 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.6838160023 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.7568977454 1.3130538374 2.3728106106 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 127.8 Time prior to 1st pass: 127.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8190171891 -2.78D+03 4.05D-07 1.48D-08 129.6 d= 0,ls=0.0,diis 2 -1289.8190171879 1.28D-09 2.32D-07 3.31D-08 131.5 Total DFT energy = -1289.819017187853 One electron energy = -4756.688351604538 Coulomb energy = 2119.850560869364 Exchange-Corr. energy = -142.665042454936 Nuclear repulsion energy = 1489.683816002258 Numeric. integr. density = 130.000021050543 Total iterative time = 3.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475952D+01 MO Center= 4.9D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548728 14 F s 379 0.466839 14 F s 387 0.027594 14 F s Vector 2 Occ=2.000000D+00 E=-2.475884D+01 MO Center= -4.0D-01, 2.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466808 16 F s 445 0.028112 16 F s Vector 3 Occ=2.000000D+00 E=-2.475783D+01 MO Center= 1.7D+00, -4.3D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466908 15 F s 416 0.025955 15 F s 275 -0.025341 10 C s Vector 4 Occ=2.000000D+00 E=-2.475707D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548755 12 F s 321 0.466697 12 F s 275 0.056620 10 C s 329 0.031715 12 F s 362 -0.028913 13 C s Vector 5 Occ=2.000000D+00 E=-2.475676D+01 MO Center= -1.8D+00, -8.9D-01, 6.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466691 5 F s 101 0.057574 4 C s 126 0.031776 5 F s 43 -0.028199 2 C s Vector 6 Occ=2.000000D+00 E=-2.475378D+01 MO Center= 2.4D+00, -3.2D-01, 2.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548740 11 F s 292 0.466781 11 F s 275 0.045147 10 C s 300 0.029617 11 F s Vector 7 Occ=2.000000D+00 E=-2.475318D+01 MO Center= 9.7D-01, 4.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052428 7 C s 242 0.031648 9 F s Vector 8 Occ=2.000000D+00 E=-2.475303D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548738 6 F s 147 0.466788 6 F s 101 0.044397 4 C s 155 0.029441 6 F s Vector 9 Occ=2.000000D+00 E=-2.475275D+01 MO Center= 5.7D-01, -1.8D+00, -8.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548752 8 F s 205 0.466713 8 F s 188 0.053908 7 C s 213 0.031642 8 F s Vector 10 Occ=2.000000D+00 E=-2.474107D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466836 1 F s 10 0.027117 1 F s Vector 11 Occ=2.000000D+00 E=-2.474085D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548720 3 F s 60 0.466890 3 F s 68 0.026078 3 F s Vector 12 Occ=2.000000D+00 E=-1.047939D+01 MO Center= 7.1D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565585 13 C s 350 0.453215 13 C s 358 0.100544 13 C s 377 -0.026150 13 C dzz 372 -0.025176 13 C dxx 375 -0.025264 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042376D+01 MO Center= 1.1D+00, 8.1D-02, 3.8D-01, r^2= 6.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.560830 10 C s 263 0.449307 10 C s 271 0.100403 10 C s 175 0.072373 7 C s 176 0.058074 7 C s 290 -0.027194 10 C dzz 285 -0.025910 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042307D+01 MO Center= 3.9D-01, -4.8D-01, -8.1D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560796 7 C s 176 0.449230 7 C s 184 0.100792 7 C s 262 -0.072440 10 C s 263 -0.057931 10 C s 198 -0.026665 7 C dxx 203 -0.026098 7 C dzz 201 -0.025409 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041651D+01 MO Center= -1.2D+00, -2.6D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565422 4 C s 89 0.452982 4 C s 97 0.106378 4 C s 111 -0.027147 4 C dxx 114 -0.026903 4 C dyy 116 -0.026267 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039487D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453143 2 C s 39 0.091606 2 C s Vector 17 Occ=2.000000D+00 E=-1.367526D+00 MO Center= 6.9D-01, -3.7D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.277280 15 F s 441 0.277410 16 F s 383 0.275817 14 F s 445 0.214768 16 F s 387 0.213502 14 F s 354 0.209606 13 C s 416 0.206381 15 F s 296 0.098955 11 F s 325 0.099424 12 F s 437 -0.093603 16 F s Vector 18 Occ=2.000000D+00 E=-1.341353D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.243717 9 F s 209 0.239783 8 F s 242 0.201321 9 F s 213 0.198218 8 F s 151 0.195664 6 F s 122 0.190259 5 F s 155 0.161267 6 F s 126 0.157103 5 F s 180 0.150220 7 C s 296 0.145653 11 F s Vector 19 Occ=2.000000D+00 E=-1.326477D+00 MO Center= 6.7D-02, 4.5D-03, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263738 12 F s 122 0.250953 5 F s 296 -0.252151 11 F s 151 0.225542 6 F s 329 -0.205136 12 F s 126 0.198440 5 F s 300 -0.199048 11 F s 155 0.181148 6 F s 101 0.137409 4 C s 267 -0.127243 10 C s Vector 20 Occ=2.000000D+00 E=-1.312616D+00 MO Center= 1.7D-01, 2.0D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.260170 8 F s 238 0.238018 9 F s 325 -0.222008 12 F s 6 -0.201611 1 F s 213 0.193271 8 F s 64 -0.184660 3 F s 242 0.181222 9 F s 329 -0.162833 12 F s 10 -0.153256 1 F s 296 -0.153474 11 F s Vector 21 Occ=2.000000D+00 E=-1.304949D+00 MO Center= -1.1D+00, 8.8D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.308443 3 F s 6 0.299790 1 F s 68 0.227505 3 F s 10 0.222175 1 F s 122 -0.210802 5 F s 151 -0.169336 6 F s 126 -0.154403 5 F s 238 0.139018 9 F s 35 0.124749 2 C s 155 -0.120093 6 F s Vector 22 Occ=2.000000D+00 E=-1.278163D+00 MO Center= 4.3D-01, -2.4D-01, 1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.403634 16 F s 383 -0.302471 14 F s 445 0.283040 16 F s 387 -0.205598 14 F s 296 -0.193447 11 F s 325 0.159191 12 F s 300 -0.136450 11 F s 437 -0.133571 16 F s 329 0.112161 12 F s 379 0.099807 14 F s Vector 23 Occ=2.000000D+00 E=-1.274403D+00 MO Center= 1.1D+00, -5.0D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.455113 15 F s 383 -0.325465 14 F s 416 0.317090 15 F s 387 -0.232751 14 F s 408 -0.150135 15 F s 441 -0.110046 16 F s 379 0.107716 14 F s 275 -0.105424 10 C s 407 -0.097585 15 F s 445 -0.078686 16 F s Vector 24 Occ=2.000000D+00 E=-1.268523D+00 MO Center= -3.0D-01, -6.3D-01, -8.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.293976 6 F s 209 -0.259368 8 F s 122 -0.239558 5 F s 238 0.224894 9 F s 155 0.219493 6 F s 213 -0.191467 8 F s 126 -0.176171 5 F s 242 0.169274 9 F s 383 0.134151 14 F s 296 -0.132991 11 F s Vector 25 Occ=2.000000D+00 E=-1.264565D+00 MO Center= 2.8D-01, -8.4D-02, -7.6D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.291501 11 F s 151 0.245883 6 F s 325 -0.242378 12 F s 122 -0.226915 5 F s 300 0.208819 11 F s 441 0.193436 16 F s 329 -0.174488 12 F s 155 0.169627 6 F s 126 -0.162617 5 F s 445 0.136182 16 F s Vector 26 Occ=2.000000D+00 E=-1.261174D+00 MO Center= 6.4D-01, -4.3D-01, -7.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.314836 8 F s 238 -0.303442 9 F s 213 0.231257 8 F s 325 0.224990 12 F s 242 -0.222509 9 F s 296 -0.216265 11 F s 329 0.167707 12 F s 122 -0.165786 5 F s 300 -0.160343 11 F s 151 0.143372 6 F s Vector 27 Occ=2.000000D+00 E=-1.249042D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400493 3 F s 6 0.396945 1 F s 10 0.277373 1 F s 68 -0.276883 3 F s 60 0.131903 3 F s 2 -0.130933 1 F s 151 0.128575 6 F s 122 -0.122263 5 F s 155 0.095064 6 F s 126 -0.093057 5 F s Vector 28 Occ=2.000000D+00 E=-8.603503D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289613 7 C s 267 0.263920 10 C s 93 0.244624 4 C s 275 -0.170048 10 C s 101 -0.166392 4 C s 43 0.156844 2 C s 362 0.139635 13 C s 354 0.133805 13 C s 188 -0.127211 7 C s 35 0.121293 2 C s Vector 29 Occ=2.000000D+00 E=-8.210741D-01 MO Center= -3.0D-01, 1.3D-01, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.277231 4 C s 267 -0.254940 10 C s 35 0.240914 2 C s 354 -0.216197 13 C s 101 -0.189916 4 C s 275 0.158908 10 C s 151 -0.119656 6 F s 296 0.108179 11 F s 122 -0.104438 5 F s 155 -0.102907 6 F s Vector 30 Occ=2.000000D+00 E=-7.752726D-01 MO Center= -1.5D-01, 5.7D-02, -8.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.332241 7 C s 180 -0.291558 7 C s 35 0.253892 2 C s 354 0.251438 13 C s 362 -0.195500 13 C s 238 0.113910 9 F s 209 0.112849 8 F s 43 -0.110726 2 C s 270 0.111106 10 C pz 213 0.105662 8 F s Vector 31 Occ=2.000000D+00 E=-7.333886D-01 MO Center= 4.4D-02, -2.8D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.488439 10 C s 101 -0.343406 4 C s 362 -0.325142 13 C s 354 0.242736 13 C s 43 0.222557 2 C s 267 -0.202462 10 C s 35 -0.199063 2 C s 93 0.182513 4 C s 181 -0.123446 7 C px 412 -0.098783 15 F s Vector 32 Occ=2.000000D+00 E=-6.960984D-01 MO Center= 1.5D-01, -1.7D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.487277 7 C s 101 -0.431991 4 C s 275 -0.373862 10 C s 93 0.170833 4 C s 362 0.171554 13 C s 180 -0.169537 7 C s 43 0.145557 2 C s 354 -0.139204 13 C s 267 0.138165 10 C s 35 -0.127728 2 C s Vector 33 Occ=2.000000D+00 E=-6.633820D-01 MO Center= 3.6D-03, -1.0D-01, 5.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.254187 4 C s 188 -0.223614 7 C s 43 -0.173480 2 C s 275 0.173500 10 C s 270 0.131650 10 C pz 357 -0.117431 13 C pz 94 0.113294 4 C px 35 0.110204 2 C s 125 0.110387 5 F pz 93 -0.105965 4 C s Vector 34 Occ=2.000000D+00 E=-6.538996D-01 MO Center= 8.6D-01, -1.9D-01, 8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.203848 13 C s 275 0.186470 10 C s 413 0.141283 15 F px 268 -0.112455 10 C px 357 -0.110386 13 C pz 415 0.110222 15 F pz 412 0.107687 15 F s 327 0.106983 12 F py 417 0.106606 15 F px 188 0.104445 7 C s Vector 35 Occ=2.000000D+00 E=-6.513902D-01 MO Center= 4.4D-01, -1.3D-01, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.378238 7 C s 275 -0.333991 10 C s 442 0.176852 16 F px 327 -0.145956 12 F py 446 0.132280 16 F px 445 -0.125826 16 F s 355 -0.124405 13 C px 356 0.124929 13 C py 438 0.122920 16 F px 441 -0.116407 16 F s Vector 36 Occ=2.000000D+00 E=-6.398157D-01 MO Center= -3.3D-01, -3.7D-01, 3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.393518 4 C s 43 -0.264689 2 C s 211 -0.156737 8 F py 125 0.135131 5 F pz 97 0.125709 4 C s 442 -0.124872 16 F px 215 -0.124101 8 F py 182 0.112514 7 C py 129 0.109647 5 F pz 207 -0.108874 8 F py Vector 37 Occ=2.000000D+00 E=-6.335926D-01 MO Center= -2.4D-01, 1.7D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.296597 10 C s 188 0.292252 7 C s 9 -0.138552 1 F pz 37 0.132542 2 C py 39 -0.127783 2 C s 385 0.117990 14 F py 13 -0.111848 1 F pz 95 -0.112332 4 C py 184 0.100957 7 C s 241 -0.100747 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311559D-01 MO Center= -2.1D-01, -2.7D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.219258 4 C s 188 -0.154235 7 C s 96 -0.146187 4 C pz 413 0.134131 15 F px 154 0.122162 6 F pz 355 -0.114511 13 C px 415 0.113688 15 F pz 385 0.110034 14 F py 153 0.106865 6 F py 416 0.107042 15 F s Vector 39 Occ=2.000000D+00 E=-6.136064D-01 MO Center= -2.9D-01, 2.9D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.178116 10 C s 67 0.123035 3 F pz 124 -0.112366 5 F py 183 0.110687 7 C pz 327 0.109102 12 F py 154 0.106947 6 F pz 38 -0.106268 2 C pz 43 -0.106645 2 C s 96 -0.100266 4 C pz 240 0.100004 9 F py Vector 40 Occ=2.000000D+00 E=-6.090182D-01 MO Center= 6.8D-01, 2.3D-01, 8.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.223043 11 F px 101 -0.163819 4 C s 301 0.164622 11 F px 268 -0.153553 10 C px 293 0.153811 11 F px 275 0.146777 10 C s 327 -0.129798 12 F py 300 0.123826 11 F s 43 0.111122 2 C s 264 -0.101641 10 C px Vector 41 Occ=2.000000D+00 E=-6.010381D-01 MO Center= -2.8D-02, -6.5D-02, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.208391 4 C s 241 -0.181159 9 F pz 211 0.177675 8 F py 188 -0.169170 7 C s 9 0.135402 1 F pz 245 -0.132235 9 F pz 182 -0.129093 7 C py 215 0.126583 8 F py 237 -0.125011 9 F pz 207 0.122287 8 F py Vector 42 Occ=2.000000D+00 E=-5.896021D-01 MO Center= -8.6D-01, 7.2D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193126 2 C px 67 0.170870 3 F pz 43 -0.157490 2 C s 7 0.153068 1 F px 39 -0.136917 2 C s 188 -0.137234 7 C s 71 0.135976 3 F pz 32 0.130459 2 C px 11 0.129566 1 F px 211 0.128280 8 F py Vector 43 Occ=2.000000D+00 E=-5.873393D-01 MO Center= -1.2D+00, 6.6D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.199337 7 C s 9 -0.175556 1 F pz 38 0.165639 2 C pz 275 -0.151409 10 C s 65 0.139175 3 F px 154 0.139176 6 F pz 8 -0.136531 1 F py 13 -0.131430 1 F pz 96 -0.125721 4 C pz 5 -0.120745 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288787D-01 MO Center= 1.1D+00, -1.4D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.355769 10 C s 188 -0.309421 7 C s 326 0.192940 12 F px 101 0.189572 4 C s 362 -0.172420 13 C s 330 0.169656 12 F px 298 0.158845 11 F py 415 -0.148109 15 F pz 302 0.137365 11 F py 386 -0.136958 14 F pz Vector 45 Occ=2.000000D+00 E=-5.214811D-01 MO Center= -1.0D-02, -4.6D-01, -3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.269114 4 C s 43 -0.179693 2 C s 152 -0.160484 6 F px 299 0.157937 11 F pz 123 -0.152647 5 F px 239 -0.150626 9 F px 127 -0.140813 5 F px 303 0.137371 11 F pz 156 -0.134691 6 F px 243 -0.131659 9 F px Vector 46 Occ=2.000000D+00 E=-5.152267D-01 MO Center= 5.9D-01, -4.3D-01, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.240688 7 C s 275 -0.205915 10 C s 443 -0.204000 16 F py 386 0.196779 14 F pz 447 -0.171165 16 F py 390 0.163228 14 F pz 414 -0.146064 15 F py 415 -0.143388 15 F pz 439 -0.142224 16 F py 382 0.136970 14 F pz Vector 47 Occ=2.000000D+00 E=-5.143235D-01 MO Center= 1.8D-01, -2.6D-01, 9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.476290 7 C s 101 -0.353661 4 C s 275 -0.224436 10 C s 444 0.215815 16 F pz 448 0.182486 16 F pz 384 -0.161654 14 F px 440 0.150139 16 F pz 328 0.144674 12 F pz 388 -0.137165 14 F px 414 0.127760 15 F py Vector 48 Occ=2.000000D+00 E=-5.070595D-01 MO Center= -8.8D-02, -2.6D-01, 3.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.189725 14 F px 388 0.163096 14 F px 153 0.160996 6 F py 157 0.138759 6 F py 380 0.132637 14 F px 8 0.126497 1 F py 414 -0.119836 15 F py 212 0.118180 8 F pz 149 0.111997 6 F py 12 0.111288 1 F py Vector 49 Occ=2.000000D+00 E=-5.018348D-01 MO Center= -1.5D-01, 3.6D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.416705 7 C s 101 0.410117 4 C s 328 0.235134 12 F pz 189 0.214617 7 C px 332 0.208127 12 F pz 102 0.183237 4 C px 124 -0.166019 5 F py 324 0.164447 12 F pz 8 -0.143780 1 F py 128 -0.140409 5 F py Vector 50 Occ=2.000000D+00 E=-4.924592D-01 MO Center= 1.2D-01, 9.3D-02, 9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.298557 7 C s 101 -0.190354 4 C s 66 -0.155491 3 F py 210 0.150000 8 F px 328 -0.150361 12 F pz 70 -0.137327 3 F py 275 -0.136424 10 C s 332 -0.132791 12 F pz 214 0.125866 8 F px 443 -0.112608 16 F py Vector 51 Occ=2.000000D+00 E=-4.876503D-01 MO Center= -9.6D-01, -4.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.506038 10 C s 188 -0.358364 7 C s 362 -0.253235 13 C s 101 0.249223 4 C s 152 0.214816 6 F px 123 -0.194516 5 F px 156 0.181439 6 F px 153 -0.179741 6 F py 127 -0.171393 5 F px 157 -0.157078 6 F py Vector 52 Occ=2.000000D+00 E=-4.856814D-01 MO Center= 8.1D-01, -1.1D-01, -9.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.564345 4 C s 43 -0.304901 2 C s 299 -0.225900 11 F pz 239 -0.222872 9 F px 303 -0.197259 11 F pz 243 -0.193576 9 F px 295 -0.157836 11 F pz 235 -0.155768 9 F px 444 -0.150023 16 F pz 188 -0.143606 7 C s Vector 53 Occ=2.000000D+00 E=-4.801373D-01 MO Center= 8.9D-02, -1.6D-01, 5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.329925 10 C s 188 -0.230099 7 C s 386 -0.187491 14 F pz 390 -0.172109 14 F pz 413 -0.138782 15 F px 414 -0.134338 15 F py 382 -0.131746 14 F pz 65 -0.128977 3 F px 212 0.124705 8 F pz 189 -0.118487 7 C px Vector 54 Occ=2.000000D+00 E=-4.736715D-01 MO Center= 2.2D-01, -3.4D-02, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.377767 10 C s 188 -0.289062 7 C s 210 0.202778 8 F px 362 -0.184487 13 C s 214 0.173717 8 F px 65 -0.144090 3 F px 206 0.141546 8 F px 239 -0.140557 9 F px 443 0.128236 16 F py 69 -0.124025 3 F px Vector 55 Occ=2.000000D+00 E=-4.704904D-01 MO Center= 1.1D-02, 3.6D-01, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.170273 1 F px 413 0.161783 15 F px 11 0.147117 1 F px 299 -0.136619 11 F pz 417 0.135167 15 F px 275 0.131965 10 C s 65 -0.130905 3 F px 415 -0.125098 15 F pz 444 0.122145 16 F pz 3 0.118733 1 F px Vector 56 Occ=2.000000D+00 E=-4.658613D-01 MO Center= -1.6D-01, -3.7D-01, -9.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.370663 7 C s 152 -0.169555 6 F px 210 0.152316 8 F px 101 -0.149475 4 C s 156 -0.150203 6 F px 153 -0.142370 6 F py 241 -0.133368 9 F pz 214 0.131749 8 F px 326 0.130092 12 F px 157 -0.128635 6 F py Vector 57 Occ=2.000000D+00 E=-4.633752D-01 MO Center= 6.0D-01, -2.8D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.237146 11 F py 302 0.210798 11 F py 294 0.165500 11 F py 188 0.149526 7 C s 414 -0.148497 15 F py 152 0.137520 6 F px 125 -0.135380 5 F pz 418 -0.131222 15 F py 156 0.124854 6 F px 129 -0.119084 5 F pz Vector 58 Occ=2.000000D+00 E=-4.576433D-01 MO Center= 4.5D-01, 2.4D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.407895 10 C s 326 0.253007 12 F px 101 0.244578 4 C s 330 0.226910 12 F px 43 -0.194793 2 C s 298 -0.177775 11 F py 322 0.177068 12 F px 362 -0.169436 13 C s 188 -0.160540 7 C s 302 -0.157959 11 F py Vector 59 Occ=2.000000D+00 E=-4.569838D-01 MO Center= 3.9D-01, -3.5D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.264976 9 F py 244 0.234199 9 F py 275 0.208123 10 C s 212 -0.191413 8 F pz 236 0.184670 9 F py 216 -0.169977 8 F pz 208 -0.133647 8 F pz 210 0.133007 8 F px 443 -0.132167 16 F py 214 0.122005 8 F px Vector 60 Occ=2.000000D+00 E=-4.536598D-01 MO Center= 2.6D-01, -7.3D-02, 9.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.193068 14 F px 414 0.185243 15 F py 388 0.173265 14 F px 418 0.165036 15 F py 443 -0.157197 16 F py 101 0.152798 4 C s 447 -0.143492 16 F py 380 0.134612 14 F px 410 0.128941 15 F py 66 -0.127762 3 F py Vector 61 Occ=2.000000D+00 E=-4.506747D-01 MO Center= -4.6D-01, 2.3D-01, 6.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204244 4 C s 414 0.149388 15 F py 362 -0.136822 13 C s 418 0.133922 15 F py 66 0.133113 3 F py 384 0.128628 14 F px 65 0.127269 3 F px 124 -0.127577 5 F py 444 -0.126947 16 F pz 388 0.117799 14 F px Vector 62 Occ=2.000000D+00 E=-4.467544D-01 MO Center= -1.3D+00, 1.1D+00, -7.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221674 3 F pz 8 0.211789 1 F py 71 -0.194259 3 F pz 9 -0.192224 1 F pz 12 0.189568 1 F py 13 -0.166948 1 F pz 63 -0.153443 3 F pz 4 0.148438 1 F py 66 -0.140306 3 F py 5 -0.133311 1 F pz Vector 63 Occ=2.000000D+00 E=-4.301037D-01 MO Center= -2.3D-01, 1.6D-01, -1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.187261 10 C s 7 0.158589 1 F px 239 -0.144190 9 F px 101 -0.139814 4 C s 11 0.138794 1 F px 123 0.136592 5 F px 243 -0.135096 9 F px 444 0.122686 16 F pz 127 0.119905 5 F px 65 0.118165 3 F px Vector 64 Occ=2.000000D+00 E=-3.978093D-01 MO Center= 2.7D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172371 10 C pz 328 -0.159801 12 F pz 299 -0.152396 11 F pz 332 -0.151896 12 F pz 303 -0.149131 11 F pz 362 0.144553 13 C s 275 -0.134451 10 C s 357 -0.118788 13 C pz 266 0.117318 10 C pz 65 -0.116249 3 F px Vector 65 Occ=2.000000D+00 E=-3.767137D-01 MO Center= -7.1D-01, 2.1D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.197607 4 C s 43 -0.167693 2 C s 181 -0.151151 7 C px 94 0.145898 4 C px 95 -0.136133 4 C py 65 0.123070 3 F px 275 -0.122927 10 C s 7 0.119679 1 F px 99 -0.119152 4 C py 239 0.116759 9 F px Vector 66 Occ=0.000000D+00 E=-1.552305D-02 MO Center= -1.4D+00, 9.4D-01, -9.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.628855 4 C s 43 -2.818675 2 C s 468 2.007626 17 H s 188 -1.863121 7 C s 275 -1.168728 10 C s 102 0.756153 4 C px 189 0.745478 7 C px 362 0.713060 13 C s 45 0.635996 2 C py 467 0.553652 17 H s Vector 67 Occ=0.000000D+00 E=-1.322125D-02 MO Center= -3.5D-02, -2.1D-01, -6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.966516 2 C s 362 1.893543 13 C s 188 -1.537768 7 C s 101 -1.192212 4 C s 275 -1.089555 10 C s 103 -0.675098 4 C py 278 -0.583662 10 C pz 184 0.501476 7 C s 45 -0.480988 2 C py 365 -0.463969 13 C pz Vector 68 Occ=0.000000D+00 E=-4.068743D-03 MO Center= -2.5D+00, -5.2D-02, -7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.887254 17 H s 43 -2.473122 2 C s 188 -1.448793 7 C s 101 1.169130 4 C s 44 1.140868 2 C px 362 0.634052 13 C s 39 -0.569330 2 C s 190 -0.526142 7 C py 467 0.512204 17 H s 333 0.408980 12 F s Vector 69 Occ=0.000000D+00 E= 1.161155D-02 MO Center= 4.5D-01, 1.8D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.912641 10 C s 362 -2.840906 13 C s 43 -2.381578 2 C s 358 -1.490622 13 C s 188 -1.323221 7 C s 276 -1.314273 10 C px 277 -0.796866 10 C py 420 0.781100 15 F s 189 -0.680954 7 C px 468 0.615340 17 H s Vector 70 Occ=0.000000D+00 E= 3.044649D-02 MO Center= -4.9D-01, -5.7D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.587388 4 C s 43 -4.578923 2 C s 103 1.853079 4 C py 362 -1.475563 13 C s 44 -1.298477 2 C px 45 1.248163 2 C py 102 1.249150 4 C px 191 1.207994 7 C pz 275 -0.814890 10 C s 184 -0.731092 7 C s Vector 71 Occ=0.000000D+00 E= 3.715897D-02 MO Center= -9.9D-01, 7.1D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.033807 4 C s 188 -4.833376 7 C s 43 -2.332401 2 C s 362 1.737996 13 C s 45 1.607979 2 C py 103 1.341612 4 C py 190 -1.234901 7 C py 39 1.176853 2 C s 358 1.082164 13 C s 102 0.971189 4 C px Vector 72 Occ=0.000000D+00 E= 4.075456D-02 MO Center= 6.4D-01, -6.4D-02, 9.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.292740 13 C s 275 6.779333 10 C s 188 4.905803 7 C s 101 -3.633347 4 C s 365 3.104187 13 C pz 278 2.608197 10 C pz 358 1.561024 13 C s 190 1.538767 7 C py 276 -1.296396 10 C px 277 -1.293166 10 C py Vector 73 Occ=0.000000D+00 E= 5.060103D-02 MO Center= 2.0D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.316865 10 C s 43 9.023620 2 C s 188 -9.020745 7 C s 101 -5.186734 4 C s 362 -3.869719 13 C s 103 -3.562927 4 C py 191 -3.041456 7 C pz 276 -2.362126 10 C px 45 -2.066637 2 C py 468 -1.596650 17 H s Vector 74 Occ=0.000000D+00 E= 5.217552D-02 MO Center= -8.6D-03, 5.0D-01, 5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.198165 4 C s 275 -5.909500 10 C s 43 -4.753751 2 C s 362 3.245135 13 C s 103 1.731035 4 C py 277 1.542721 10 C py 276 1.496895 10 C px 363 1.497668 13 C px 468 1.333719 17 H s 188 -1.180474 7 C s Vector 75 Occ=0.000000D+00 E= 6.578807D-02 MO Center= 2.2D-01, 2.8D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.003415 10 C s 362 -4.391086 13 C s 276 -2.468083 10 C px 189 -1.490954 7 C px 102 -1.276627 4 C px 365 1.190773 13 C pz 45 1.179257 2 C py 188 -1.083056 7 C s 271 -1.042285 10 C s 46 -0.932411 2 C pz Vector 76 Occ=0.000000D+00 E= 6.824242D-02 MO Center= 3.9D-02, -6.0D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.061583 7 C s 101 -18.105626 4 C s 275 -14.681060 10 C s 43 6.978494 2 C s 102 -4.380521 4 C px 362 4.399635 13 C s 276 3.595969 10 C px 190 3.263285 7 C py 191 3.138271 7 C pz 103 -2.986908 4 C py Vector 77 Occ=0.000000D+00 E= 7.235756D-02 MO Center= -3.9D-01, -5.0D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.333391 4 C s 188 -7.770935 7 C s 275 6.878746 10 C s 362 -4.442264 13 C s 43 -3.590469 2 C s 104 2.932110 4 C pz 191 -2.709918 7 C pz 103 1.720479 4 C py 102 1.593287 4 C px 365 1.552638 13 C pz Vector 78 Occ=0.000000D+00 E= 7.626784D-02 MO Center= -3.3D-01, 3.0D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.474222 4 C s 43 -14.254202 2 C s 188 -7.199199 7 C s 103 4.165360 4 C py 45 3.200974 2 C py 468 2.977471 17 H s 275 2.185918 10 C s 190 -1.800292 7 C py 364 -1.739544 13 C py 97 -1.611156 4 C s Vector 79 Occ=0.000000D+00 E= 9.014341D-02 MO Center= 1.7D-01, -5.3D-01, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.865289 2 C s 101 -1.693350 4 C s 104 1.664737 4 C pz 363 -1.650150 13 C px 276 1.545743 10 C px 190 -1.272446 7 C py 46 -1.254341 2 C pz 364 1.248015 13 C py 102 1.178807 4 C px 191 1.095265 7 C pz Vector 80 Occ=0.000000D+00 E= 9.634780D-02 MO Center= -2.7D-01, -9.8D-02, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.739500 2 C s 362 4.168831 13 C s 101 -3.595697 4 C s 468 -3.034544 17 H s 365 -2.236793 13 C pz 45 -2.072082 2 C py 277 -2.064067 10 C py 188 -1.805362 7 C s 184 -1.735730 7 C s 39 1.711369 2 C s Vector 81 Occ=0.000000D+00 E= 9.919737D-02 MO Center= -8.2D-02, 1.2D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.703264 10 C s 277 -3.775933 10 C py 362 -3.147928 13 C s 43 -3.130097 2 C s 102 -2.673858 4 C px 191 -2.648489 7 C pz 45 2.160197 2 C py 189 -2.009472 7 C px 101 1.913764 4 C s 104 1.669861 4 C pz Vector 82 Occ=0.000000D+00 E= 1.037901D-01 MO Center= -4.9D-01, 4.4D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.746392 4 C s 275 -9.335110 10 C s 102 5.190052 4 C px 44 -4.588262 2 C px 276 3.282652 10 C px 468 -3.290814 17 H s 278 2.623992 10 C pz 277 2.227574 10 C py 43 -1.908113 2 C s 159 -1.458304 6 F s Vector 83 Occ=0.000000D+00 E= 1.061703D-01 MO Center= -1.4D+00, 1.5D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.681274 4 C s 188 -12.745060 7 C s 43 -10.427148 2 C s 468 5.315731 17 H s 189 3.830605 7 C px 102 3.808921 4 C px 275 -2.596866 10 C s 362 2.147841 13 C s 104 -1.950833 4 C pz 44 1.814721 2 C px Vector 84 Occ=0.000000D+00 E= 1.099921D-01 MO Center= -3.7D-01, 2.4D-02, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.990883 10 C s 362 -12.364013 13 C s 188 -7.471514 7 C s 365 4.004999 13 C pz 468 -3.923560 17 H s 104 -3.198867 4 C pz 101 2.602890 4 C s 271 2.083581 10 C s 276 -2.006175 10 C px 358 -1.950961 13 C s Vector 85 Occ=0.000000D+00 E= 1.160311D-01 MO Center= -6.8D-01, 3.1D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.107427 10 C s 43 4.001615 2 C s 278 2.231097 10 C pz 277 1.765983 10 C py 46 1.457429 2 C pz 103 1.398789 4 C py 276 1.333830 10 C px 101 -1.294046 4 C s 190 -1.267447 7 C py 364 -1.256801 13 C py Vector 86 Occ=0.000000D+00 E= 1.175206D-01 MO Center= -1.2D+00, 5.4D-01, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.813088 4 C s 43 -10.454038 2 C s 468 -4.615816 17 H s 45 4.557462 2 C py 103 4.523911 4 C py 102 -3.898218 4 C px 44 -3.447624 2 C px 275 2.014504 10 C s 362 1.951087 13 C s 46 -1.893768 2 C pz Vector 87 Occ=0.000000D+00 E= 1.293726D-01 MO Center= 2.2D-01, 1.0D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.588729 10 C s 188 -22.131794 7 C s 362 -22.005251 13 C s 101 18.652906 4 C s 43 -12.167214 2 C s 191 -7.114862 7 C pz 278 6.409458 10 C pz 365 5.038041 13 C pz 276 -4.847901 10 C px 190 -4.445804 7 C py Vector 88 Occ=0.000000D+00 E= 1.407456D-01 MO Center= 4.8D-01, -1.3D-01, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.670695 4 C s 188 -17.397811 7 C s 189 13.786667 7 C px 275 -7.800464 10 C s 102 6.370096 4 C px 43 -4.729006 2 C s 276 -3.812112 10 C px 278 3.676883 10 C pz 44 -3.106517 2 C px 362 3.043643 13 C s Vector 89 Occ=0.000000D+00 E= 1.500317D-01 MO Center= -1.1D-01, -9.5D-02, -4.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.710763 7 C s 275 -38.993823 10 C s 101 -18.060465 4 C s 102 -11.133830 4 C px 278 10.540190 10 C pz 43 -9.482672 2 C s 191 9.253674 7 C pz 276 8.312935 10 C px 190 6.065396 7 C py 104 -5.153577 4 C pz Vector 90 Occ=0.000000D+00 E= 1.563865D-01 MO Center= 4.0D-01, -1.7D-02, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.496400 13 C s 43 -16.479379 2 C s 278 -13.224772 10 C pz 189 -9.714566 7 C px 103 8.197963 4 C py 102 -7.287105 4 C px 275 -6.358556 10 C s 190 -6.174817 7 C py 365 -5.240858 13 C pz 188 -4.440755 7 C s Vector 91 Occ=0.000000D+00 E= 1.594392D-01 MO Center= 6.3D-01, -2.3D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -39.246858 10 C s 101 38.095947 4 C s 189 13.441417 7 C px 362 13.230236 13 C s 188 -10.953742 7 C s 191 8.140344 7 C pz 102 7.873456 4 C px 277 7.784590 10 C py 276 4.780403 10 C px 190 -3.947966 7 C py Vector 92 Occ=0.000000D+00 E= 1.649844D-01 MO Center= 3.4D-01, 7.9D-02, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.933319 2 C s 188 17.735560 7 C s 362 -15.007278 13 C s 278 12.367098 10 C pz 275 -10.544952 10 C s 101 -8.775846 4 C s 103 -7.658939 4 C py 189 7.443631 7 C px 191 6.460100 7 C pz 190 5.974310 7 C py Vector 93 Occ=0.000000D+00 E= 1.707465D-01 MO Center= -5.5D-01, -2.9D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.008410 2 C s 188 -30.054453 7 C s 101 -20.870444 4 C s 103 -12.883066 4 C py 362 9.748722 13 C s 45 -7.098727 2 C py 191 -6.548631 7 C pz 102 5.506095 4 C px 189 5.314675 7 C px 44 3.847007 2 C px Vector 94 Occ=0.000000D+00 E= 1.798478D-01 MO Center= 3.1D-01, -2.7D-01, 8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.160721 7 C s 362 -15.097251 13 C s 101 -14.194382 4 C s 43 8.053812 2 C s 278 6.983430 10 C pz 103 -3.817286 4 C py 365 3.794665 13 C pz 190 2.963620 7 C py 271 1.989877 10 C s 191 1.847171 7 C pz Vector 95 Occ=0.000000D+00 E= 1.863715D-01 MO Center= -5.9D-01, 6.7D-01, -5.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.456376 2 C s 362 -9.901243 13 C s 189 8.484399 7 C px 102 7.901967 4 C px 188 -7.275500 7 C s 101 6.177610 4 C s 278 5.934671 10 C pz 103 -4.766211 4 C py 275 -4.630246 10 C s 45 -3.860255 2 C py Vector 96 Occ=0.000000D+00 E= 1.892978D-01 MO Center= -1.7D-02, -7.0D-02, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.837957 10 C s 188 -31.037036 7 C s 362 -30.505193 13 C s 101 29.268901 4 C s 43 -8.146227 2 C s 276 -7.986936 10 C px 365 7.665977 13 C pz 102 5.927637 4 C px 278 4.346674 10 C pz 44 -3.588332 2 C px Vector 97 Occ=0.000000D+00 E= 1.999395D-01 MO Center= -1.5D+00, 4.3D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.150447 4 C s 43 -28.575117 2 C s 188 -22.145220 7 C s 362 11.194023 13 C s 275 -9.839145 10 C s 103 8.591210 4 C py 45 6.200797 2 C py 102 5.344587 4 C px 278 -4.947661 10 C pz 97 -3.490247 4 C s Vector 98 Occ=0.000000D+00 E= 2.094270D-01 MO Center= -3.2D-01, 1.2D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.747324 4 C s 188 -18.884412 7 C s 43 -10.642051 2 C s 362 -8.790163 13 C s 275 7.822101 10 C s 102 6.523063 4 C px 189 6.381707 7 C px 468 4.327035 17 H s 39 -4.010215 2 C s 467 3.117310 17 H s Vector 99 Occ=0.000000D+00 E= 2.156615D-01 MO Center= -3.9D-02, -7.7D-02, 8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.550679 10 C s 101 -19.722447 4 C s 43 19.599308 2 C s 362 -17.016145 13 C s 103 -6.574132 4 C py 188 -6.049083 7 C s 278 4.524735 10 C pz 276 -4.102649 10 C px 45 -3.885749 2 C py 365 3.735822 13 C pz Vector 100 Occ=0.000000D+00 E= 2.215034D-01 MO Center= -4.4D-01, 6.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.275036 2 C s 362 -3.211024 13 C s 271 -3.179210 10 C s 189 2.775298 7 C px 101 2.666811 4 C s 278 2.136328 10 C pz 102 2.090810 4 C px 103 -1.860859 4 C py 190 1.836471 7 C py 39 1.723173 2 C s Vector 101 Occ=0.000000D+00 E= 2.313375D-01 MO Center= 5.2D-01, -1.6D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.832406 7 C s 275 -27.207074 10 C s 101 -14.084283 4 C s 191 6.621395 7 C pz 43 4.488382 2 C s 278 4.353745 10 C pz 362 3.792010 13 C s 277 3.745673 10 C py 190 2.943802 7 C py 271 -2.847861 10 C s Vector 102 Occ=0.000000D+00 E= 2.361145D-01 MO Center= -2.6D-01, 5.5D-02, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.316775 4 C s 188 -19.043577 7 C s 43 -13.947714 2 C s 275 14.010224 10 C s 362 -6.309968 13 C s 45 3.281812 2 C py 102 3.292461 4 C px 39 3.112077 2 C s 103 3.069529 4 C py 184 2.880913 7 C s Vector 103 Occ=0.000000D+00 E= 2.385366D-01 MO Center= -3.2D-01, -3.1D-03, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.620567 7 C s 101 -16.296846 4 C s 275 11.113883 10 C s 362 -10.925559 13 C s 189 -7.168922 7 C px 97 -5.511355 4 C s 102 -5.377600 4 C px 39 3.679548 2 C s 365 3.052223 13 C pz 43 -2.911342 2 C s Vector 104 Occ=0.000000D+00 E= 2.458307D-01 MO Center= 3.8D-01, 2.5D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.663559 4 C s 43 -9.890669 2 C s 358 8.877871 13 C s 362 -7.664059 13 C s 278 4.182940 10 C pz 188 3.912935 7 C s 275 3.895468 10 C s 449 -3.273135 16 F s 189 2.904781 7 C px 420 -2.741894 15 F s Vector 105 Occ=0.000000D+00 E= 2.494300D-01 MO Center= -2.7D-01, 2.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.314466 4 C s 275 -23.381278 10 C s 43 -11.707483 2 C s 189 6.133522 7 C px 362 5.973288 13 C s 191 4.761736 7 C pz 277 4.514252 10 C py 358 -4.278914 13 C s 97 -3.860969 4 C s 103 3.737051 4 C py Vector 106 Occ=0.000000D+00 E= 2.533252D-01 MO Center= 8.0D-02, -9.9D-02, 2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.934238 10 C s 188 -6.467535 7 C s 43 5.101702 2 C s 101 -2.938554 4 C s 276 -2.450766 10 C px 362 -2.350084 13 C s 97 2.218437 4 C s 130 -1.919188 5 F s 104 -1.619065 4 C pz 103 -1.598807 4 C py Vector 107 Occ=0.000000D+00 E= 2.652597D-01 MO Center= 1.1D-01, -4.3D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.656310 4 C s 188 -12.212390 7 C s 43 -7.400916 2 C s 358 6.581575 13 C s 184 -5.265348 7 C s 102 2.867469 4 C px 189 2.690338 7 C px 246 2.628678 9 F s 97 -2.273333 4 C s 391 -2.155793 14 F s Vector 108 Occ=0.000000D+00 E= 2.702869D-01 MO Center= 4.6D-01, -3.7D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.144856 4 C s 188 -21.426912 7 C s 275 18.691193 10 C s 43 -15.943071 2 C s 362 -10.417709 13 C s 184 6.406280 7 C s 102 3.875961 4 C px 103 3.728651 4 C py 189 3.721641 7 C px 276 -3.596953 10 C px Vector 109 Occ=0.000000D+00 E= 2.741021D-01 MO Center= 6.1D-01, 6.8D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -14.354692 10 C s 188 13.444287 7 C s 271 6.519629 10 C s 101 -6.467721 4 C s 362 5.893400 13 C s 39 -3.512363 2 C s 43 3.342552 2 C s 276 3.261662 10 C px 97 -2.690158 4 C s 304 -2.554190 11 F s Vector 110 Occ=0.000000D+00 E= 2.814573D-01 MO Center= -2.9D-02, -5.4D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 30.359088 10 C s 362 -16.748321 13 C s 101 -15.600504 4 C s 189 -5.357218 7 C px 365 4.935170 13 C pz 43 4.515463 2 C s 191 -4.463065 7 C pz 276 -4.059259 10 C px 277 -3.838199 10 C py 358 3.752280 13 C s Vector 111 Occ=0.000000D+00 E= 2.912079D-01 MO Center= -4.0D-02, 3.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.907710 4 C s 188 -22.620714 7 C s 275 -12.425890 10 C s 189 8.810975 7 C px 39 -8.552863 2 C s 102 6.877283 4 C px 271 -5.126391 10 C s 468 5.091287 17 H s 44 4.534434 2 C px 304 3.581561 11 F s Vector 112 Occ=0.000000D+00 E= 3.019884D-01 MO Center= -3.1D-01, -4.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.935262 7 C s 101 -18.683531 4 C s 275 -12.413726 10 C s 102 -5.083041 4 C px 191 4.353250 7 C pz 276 3.554766 10 C px 103 -3.495774 4 C py 190 3.457933 7 C py 189 -3.215888 7 C px 278 3.216257 10 C pz Vector 113 Occ=0.000000D+00 E= 3.101777D-01 MO Center= 1.7D-01, -3.3D-01, 7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.035534 7 C s 275 -18.717928 10 C s 101 12.148992 4 C s 43 -8.653103 2 C s 97 6.769420 4 C s 191 6.504896 7 C pz 278 5.894400 10 C pz 362 -5.411523 13 C s 159 -3.486539 6 F s 189 3.288889 7 C px Vector 114 Occ=0.000000D+00 E= 3.130202D-01 MO Center= -5.6D-02, -5.6D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.406898 7 C s 275 -15.496919 10 C s 43 -4.920456 2 C s 191 4.840222 7 C pz 101 4.665837 4 C s 358 -3.814821 13 C s 190 3.521489 7 C py 276 3.111958 10 C px 103 3.014588 4 C py 246 -2.411301 9 F s Vector 115 Occ=0.000000D+00 E= 3.168771D-01 MO Center= 2.0D-01, 5.2D-01, -8.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.956941 10 C s 184 4.653400 7 C s 101 -3.909692 4 C s 104 -2.075088 4 C pz 276 -2.006141 10 C px 39 -1.930845 2 C s 420 -1.929751 15 F s 72 1.909848 3 F s 102 -1.910398 4 C px 43 -1.884083 2 C s Vector 116 Occ=0.000000D+00 E= 3.210697D-01 MO Center= 8.6D-01, 2.1D-01, 7.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.016488 10 C s 101 -8.110409 4 C s 188 5.894836 7 C s 276 -3.992098 10 C px 362 -3.499639 13 C s 39 -2.922366 2 C s 189 -2.801385 7 C px 391 -2.749555 14 F s 271 2.448591 10 C s 184 -2.364422 7 C s Vector 117 Occ=0.000000D+00 E= 3.265015D-01 MO Center= 5.7D-01, 3.2D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.190340 10 C s 358 -3.765191 13 C s 44 2.930887 2 C px 101 -2.356113 4 C s 39 -2.336287 2 C s 188 -2.263009 7 C s 468 2.182418 17 H s 190 -1.969159 7 C py 184 -1.835911 7 C s 363 1.775100 13 C px Vector 118 Occ=0.000000D+00 E= 3.309333D-01 MO Center= 3.7D-01, -5.0D-01, 9.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.330842 4 C s 362 -4.978757 13 C s 43 -4.828890 2 C s 188 3.430205 7 C s 278 3.055848 10 C pz 102 2.157382 4 C px 97 -2.121517 4 C s 358 1.608710 13 C s 420 1.569373 15 F s 271 1.553221 10 C s Vector 119 Occ=0.000000D+00 E= 3.340343D-01 MO Center= 4.9D-01, 1.8D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.991452 4 C s 362 -7.658506 13 C s 278 6.182492 10 C pz 102 3.657852 4 C px 43 -3.522214 2 C s 97 3.127180 4 C s 189 2.673055 7 C px 271 -2.598317 10 C s 159 -2.391615 6 F s 103 2.198841 4 C py Vector 120 Occ=0.000000D+00 E= 3.398854D-01 MO Center= -3.5D-01, -1.4D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.311689 10 C s 362 -13.780796 13 C s 101 -5.574127 4 C s 188 5.430426 7 C s 102 -3.964753 4 C px 278 3.462137 10 C pz 277 -3.348034 10 C py 365 2.809120 13 C pz 276 -2.498845 10 C px 304 -2.319366 11 F s Vector 121 Occ=0.000000D+00 E= 3.519047D-01 MO Center= -6.3D-01, -2.6D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.921505 2 C s 101 -10.421657 4 C s 275 -4.361469 10 C s 102 3.368273 4 C px 103 -3.359088 4 C py 39 3.013304 2 C s 104 2.643867 4 C pz 188 2.631681 7 C s 276 2.370952 10 C px 14 -2.354251 1 F s Vector 122 Occ=0.000000D+00 E= 3.557527D-01 MO Center= -3.9D-01, 8.5D-01, -8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.730630 4 C px 271 -3.370781 10 C s 191 2.602791 7 C pz 278 -2.209706 10 C pz 188 -2.124594 7 C s 72 1.928892 3 F s 43 -1.907978 2 C s 190 -1.893750 7 C py 217 -1.857120 8 F s 101 1.822519 4 C s Vector 123 Occ=0.000000D+00 E= 3.560572D-01 MO Center= -1.8D-01, 2.3D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.946590 4 C s 43 -3.415676 2 C s 362 -3.382195 13 C s 97 -2.634084 4 C s 468 2.156824 17 H s 39 -2.003467 2 C s 14 -1.917416 1 F s 278 1.738685 10 C pz 44 1.705235 2 C px 188 1.707738 7 C s Vector 124 Occ=0.000000D+00 E= 3.634763D-01 MO Center= 1.2D-01, -4.3D-01, 9.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.311370 7 C pz 189 4.162713 7 C px 43 4.043250 2 C s 362 -3.435240 13 C s 101 -3.361544 4 C s 130 2.298948 5 F s 104 -2.211206 4 C pz 188 2.108384 7 C s 103 -2.032417 4 C py 333 -1.981416 12 F s Vector 125 Occ=0.000000D+00 E= 3.677464D-01 MO Center= 3.1D-02, -6.3D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.949919 10 C s 188 -5.794437 7 C s 101 4.298262 4 C s 190 -3.834680 7 C py 362 -3.710224 13 C s 102 -3.533123 4 C px 278 2.994895 10 C pz 39 2.842908 2 C s 246 2.491688 9 F s 43 -2.465772 2 C s Vector 126 Occ=0.000000D+00 E= 3.720003D-01 MO Center= -7.8D-02, 6.1D-02, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.683373 2 C s 101 -9.584517 4 C s 103 -4.804616 4 C py 39 4.525767 2 C s 97 -4.167981 4 C s 277 -3.993924 10 C py 278 -3.493313 10 C pz 190 2.874239 7 C py 364 2.746262 13 C py 468 -2.517446 17 H s Vector 127 Occ=0.000000D+00 E= 3.734869D-01 MO Center= -8.9D-01, 6.6D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.778941 13 C s 43 -7.685688 2 C s 97 -4.343396 4 C s 275 -4.357323 10 C s 468 4.207000 17 H s 184 2.574389 7 C s 277 -2.460139 10 C py 358 -2.371342 13 C s 365 -2.307012 13 C pz 190 2.191082 7 C py Vector 128 Occ=0.000000D+00 E= 3.839477D-01 MO Center= 8.3D-02, 2.2D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.359591 10 C s 362 -6.005542 13 C s 43 -5.768095 2 C s 276 -5.729799 10 C px 184 -4.654672 7 C s 104 4.620657 4 C pz 101 3.161675 4 C s 271 3.112765 10 C s 191 -2.738132 7 C pz 189 2.636673 7 C px Vector 129 Occ=0.000000D+00 E= 3.861245D-01 MO Center= -1.7D-01, 9.0D-02, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.360710 2 C s 101 -5.840924 4 C s 104 -5.282498 4 C pz 189 5.223984 7 C px 275 -4.286598 10 C s 103 -3.925575 4 C py 39 3.825484 2 C s 188 3.780952 7 C s 191 3.523874 7 C pz 278 3.450269 10 C pz Vector 130 Occ=0.000000D+00 E= 3.939142D-01 MO Center= -3.8D-01, 5.5D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.094781 4 C s 43 -22.015914 2 C s 275 -8.794667 10 C s 362 -7.713317 13 C s 188 7.324802 7 C s 191 4.013010 7 C pz 45 3.741794 2 C py 420 3.594268 15 F s 189 3.437471 7 C px 271 3.445396 10 C s Vector 131 Occ=0.000000D+00 E= 4.060321D-01 MO Center= 1.3D-01, -4.3D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.216228 7 C s 43 -16.504411 2 C s 189 -12.649837 7 C px 103 8.916719 4 C py 101 -8.221020 4 C s 275 7.984137 10 C s 102 -7.563676 4 C px 278 -5.382333 10 C pz 362 -5.246385 13 C s 190 -4.601603 7 C py Vector 132 Occ=0.000000D+00 E= 4.091008D-01 MO Center= -1.2D-01, -1.1D-02, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.370854 7 C s 275 -24.531212 10 C s 278 11.024406 10 C pz 191 7.951422 7 C pz 190 7.760508 7 C py 362 -5.186542 13 C s 101 -4.991312 4 C s 189 4.518792 7 C px 104 -4.431773 4 C pz 276 3.488950 10 C px Vector 133 Occ=0.000000D+00 E= 4.132720D-01 MO Center= -1.1D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 27.854618 10 C s 188 -23.780653 7 C s 362 -14.212469 13 C s 43 -10.803777 2 C s 101 9.031792 4 C s 191 -6.790752 7 C pz 271 4.363702 10 C s 278 3.743286 10 C pz 277 -3.616719 10 C py 276 -3.476235 10 C px Vector 134 Occ=0.000000D+00 E= 4.179952D-01 MO Center= 2.8D-01, 1.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.481506 4 C s 188 -34.947574 7 C s 43 -18.117619 2 C s 362 9.831728 13 C s 189 8.690705 7 C px 275 -8.010466 10 C s 103 6.521057 4 C py 102 6.391676 4 C px 278 -5.248338 10 C pz 190 -4.884157 7 C py Vector 135 Occ=0.000000D+00 E= 4.233215D-01 MO Center= 3.9D-01, -1.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.437758 7 C s 101 -18.893986 4 C s 275 -18.640411 10 C s 43 9.871762 2 C s 271 6.690131 10 C s 190 5.256506 7 C py 358 -4.571438 13 C s 103 -3.912208 4 C py 276 3.713758 10 C px 304 -3.501269 11 F s Vector 136 Occ=0.000000D+00 E= 4.287061D-01 MO Center= 2.3D-01, -4.6D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.734361 7 C s 101 -20.585427 4 C s 275 -20.301952 10 C s 276 5.694114 10 C px 102 -5.422013 4 C px 278 5.026418 10 C pz 97 4.800194 4 C s 449 4.494968 16 F s 362 -3.687285 13 C s 43 3.619767 2 C s Vector 137 Occ=0.000000D+00 E= 4.405578D-01 MO Center= -1.6D-01, -1.8D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.097034 4 C s 275 -27.041590 10 C s 362 19.683514 13 C s 43 -18.871576 2 C s 103 8.657619 4 C py 278 -4.876677 10 C pz 276 4.525715 10 C px 45 4.346208 2 C py 365 -3.969871 13 C pz 304 3.798055 11 F s Vector 138 Occ=0.000000D+00 E= 4.425870D-01 MO Center= 1.3D-01, -5.6D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 58.404623 7 C s 275 -50.324594 10 C s 362 35.037245 13 C s 101 -32.071952 4 C s 102 -12.263502 4 C px 43 -11.914599 2 C s 189 -10.743114 7 C px 365 -8.302136 13 C pz 276 7.806862 10 C px 278 -7.277383 10 C pz Vector 139 Occ=0.000000D+00 E= 4.528218D-01 MO Center= 3.7D-01, 4.8D-03, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.924931 10 C s 188 -23.575054 7 C s 362 -17.954407 13 C s 101 -16.441506 4 C s 191 -9.098675 7 C pz 43 8.332026 2 C s 189 -6.126065 7 C px 276 -6.053865 10 C px 277 -5.509962 10 C py 365 4.029082 13 C pz Vector 140 Occ=0.000000D+00 E= 4.598095D-01 MO Center= 2.7D-01, 3.2D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.576511 10 C s 188 -22.843562 7 C s 43 -12.228738 2 C s 189 -9.960233 7 C px 191 -9.730112 7 C pz 278 -7.039242 10 C pz 276 -6.615378 10 C px 102 -5.996496 4 C px 277 -5.139792 10 C py 362 -3.921018 13 C s Vector 141 Occ=0.000000D+00 E= 4.701885D-01 MO Center= -2.1D-02, -2.2D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.876296 10 C s 188 -28.337220 7 C s 101 26.271037 4 C s 362 -20.683933 13 C s 43 -12.439973 2 C s 184 -10.659755 7 C s 276 -7.321087 10 C px 333 -4.944170 12 F s 365 4.857516 13 C pz 191 -4.304702 7 C pz Vector 142 Occ=0.000000D+00 E= 4.787957D-01 MO Center= -1.4D-01, -5.2D-02, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.492568 7 C s 101 -30.015614 4 C s 362 -17.029927 13 C s 275 13.704908 10 C s 184 11.951769 7 C s 97 -11.251356 4 C s 278 7.175523 10 C pz 102 -7.081925 4 C px 246 -6.923094 9 F s 189 -5.900074 7 C px Vector 143 Occ=0.000000D+00 E= 4.838848D-01 MO Center= 3.9D-01, -1.8D-01, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.421321 4 C s 362 -13.161340 13 C s 43 12.658893 2 C s 275 7.334850 10 C s 188 6.303910 7 C s 278 6.295911 10 C pz 103 -5.542342 4 C py 190 4.318994 7 C py 189 3.080457 7 C px 271 -2.958442 10 C s Vector 144 Occ=0.000000D+00 E= 5.023948D-01 MO Center= -1.8D-01, 2.2D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.655831 4 C s 43 -31.317253 2 C s 275 21.240518 10 C s 362 -18.178476 13 C s 188 -8.638900 7 C s 103 8.372605 4 C py 39 -7.917281 2 C s 184 -7.322622 7 C s 45 6.138310 2 C py 130 -5.021604 5 F s Vector 145 Occ=0.000000D+00 E= 5.070037D-01 MO Center= -3.0D-01, 4.0D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.799914 10 C s 101 20.756246 4 C s 188 -17.163811 7 C s 362 -16.574419 13 C s 97 9.193317 4 C s 43 -8.775358 2 C s 333 -6.830542 12 F s 130 -5.949135 5 F s 276 -5.516497 10 C px 277 -4.679552 10 C py Vector 146 Occ=0.000000D+00 E= 5.212942D-01 MO Center= 2.9D-01, -2.4D-01, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.986412 7 C s 362 -18.499124 13 C s 101 -17.035481 4 C s 271 -16.631954 10 C s 97 -8.101726 4 C s 278 7.382461 10 C pz 217 -6.773664 8 F s 102 -6.476956 4 C px 190 6.372869 7 C py 189 -6.326406 7 C px Vector 147 Occ=0.000000D+00 E= 5.339215D-01 MO Center= 4.5D-02, 3.7D-02, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.027755 4 C s 271 14.612269 10 C s 43 -9.842465 2 C s 184 -9.522061 7 C s 275 -9.552479 10 C s 39 -7.292299 2 C s 358 -5.954567 13 C s 103 5.133104 4 C py 130 -4.599589 5 F s 333 -4.584663 12 F s Vector 148 Occ=0.000000D+00 E= 5.496064D-01 MO Center= -1.1D+00, 3.2D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 58.482022 4 C s 43 -36.826520 2 C s 275 -19.021726 10 C s 358 11.662716 13 C s 103 10.394100 4 C py 39 -10.143199 2 C s 45 6.999279 2 C py 188 -6.302139 7 C s 189 6.282825 7 C px 191 5.322210 7 C pz Vector 149 Occ=0.000000D+00 E= 5.652626D-01 MO Center= -6.7D-01, 4.7D-01, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.989254 7 C s 358 -9.155128 13 C s 97 8.399908 4 C s 101 7.771068 4 C s 274 6.604283 10 C pz 43 -4.773179 2 C s 42 3.875459 2 C pz 39 -3.760601 2 C s 14 -3.349350 1 F s 361 3.014094 13 C pz Vector 150 Occ=0.000000D+00 E= 5.692039D-01 MO Center= -6.7D-01, 4.9D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.785173 10 C s 188 -11.005652 7 C s 358 -9.623590 13 C s 362 -8.264474 13 C s 97 5.366286 4 C s 271 4.764447 10 C s 39 4.373394 2 C s 449 4.084663 16 F s 467 3.578504 17 H s 101 3.522898 4 C s Vector 151 Occ=0.000000D+00 E= 5.909703D-01 MO Center= -1.1D+00, 1.4D-01, -6.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.154631 4 C s 43 -11.136176 2 C s 39 7.741785 2 C s 97 -7.485955 4 C s 275 -5.607228 10 C s 358 -4.323789 13 C s 184 -4.113119 7 C s 188 -3.836353 7 C s 98 3.540072 4 C px 102 3.273750 4 C px Vector 152 Occ=0.000000D+00 E= 6.131996D-01 MO Center= -1.0D+00, 5.9D-01, -8.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.405675 7 C s 184 -14.984501 7 C s 362 -9.842594 13 C s 275 8.972142 10 C s 39 -8.826779 2 C s 43 -8.773127 2 C s 271 6.742797 10 C s 358 5.842746 13 C s 101 -5.431614 4 C s 41 -5.081302 2 C py Vector 153 Occ=0.000000D+00 E= 6.262014D-01 MO Center= -1.1D-01, -8.8D-03, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.647508 4 C s 184 -10.449656 7 C s 358 -7.433693 13 C s 101 6.272567 4 C s 275 -5.247022 10 C s 391 5.143336 14 F s 39 5.112424 2 C s 185 5.047376 7 C px 98 4.832451 4 C px 188 -4.837753 7 C s Vector 154 Occ=0.000000D+00 E= 6.313177D-01 MO Center= -6.1D-02, 1.7D-01, 5.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.203560 10 C s 275 14.433104 10 C s 188 -14.230712 7 C s 184 -10.892733 7 C s 358 8.920123 13 C s 101 6.398441 4 C s 449 -4.677033 16 F s 361 4.583584 13 C pz 420 -4.529020 15 F s 97 4.211533 4 C s Vector 155 Occ=0.000000D+00 E= 6.407524D-01 MO Center= 2.9D-01, -2.5D-01, 7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.962993 13 C s 39 8.545095 2 C s 99 -4.648919 4 C py 101 -4.641391 4 C s 41 -4.110620 2 C py 362 3.944616 13 C s 354 -3.844431 13 C s 420 -3.805924 15 F s 274 3.641047 10 C pz 185 3.555763 7 C px Vector 156 Occ=0.000000D+00 E= 6.460787D-01 MO Center= 2.8D-01, -2.8D-01, 1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.083066 13 C s 275 12.421333 10 C s 97 12.330478 4 C s 184 -10.494519 7 C s 101 -10.084345 4 C s 362 -6.321182 13 C s 271 -5.343754 10 C s 274 -5.315688 10 C pz 391 -5.324372 14 F s 354 -4.947931 13 C s Vector 157 Occ=0.000000D+00 E= 6.600797D-01 MO Center= -9.5D-02, -4.9D-01, -3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.106528 7 C s 188 8.516204 7 C s 271 -5.146772 10 C s 180 -4.719428 7 C s 130 -4.475317 5 F s 246 -4.330974 9 F s 361 -4.049423 13 C pz 72 3.724113 3 F s 43 -3.484343 2 C s 39 -3.406446 2 C s Vector 158 Occ=0.000000D+00 E= 6.713678D-01 MO Center= 5.8D-01, -8.8D-02, 7.2D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.966243 7 C s 275 15.794140 10 C s 188 -14.411305 7 C s 358 10.951180 13 C s 101 8.978646 4 C s 97 -6.392173 4 C s 246 -6.065417 9 F s 362 -5.928072 13 C s 43 -5.486380 2 C s 180 -4.854256 7 C s Vector 159 Occ=0.000000D+00 E= 6.785158D-01 MO Center= -5.5D-01, 3.3D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.913451 10 C s 39 16.424225 2 C s 101 -12.467792 4 C s 97 -10.031284 4 C s 188 7.527595 7 C s 358 -7.135553 13 C s 43 6.406357 2 C s 14 -5.979103 1 F s 304 -5.561643 11 F s 267 -4.902670 10 C s Vector 160 Occ=0.000000D+00 E= 6.883873D-01 MO Center= -7.8D-02, 4.1D-01, -5.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.030989 2 C s 101 15.030541 4 C s 275 12.727220 10 C s 362 -11.142229 13 C s 358 10.180729 13 C s 43 -9.142235 2 C s 184 8.081689 7 C s 72 -6.563236 3 F s 188 6.348022 7 C s 217 -5.284967 8 F s Vector 161 Occ=0.000000D+00 E= 6.955067D-01 MO Center= -2.1D-01, -1.8D-01, -4.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.841176 7 C s 97 22.211833 4 C s 271 20.760028 10 C s 101 -15.663592 4 C s 184 -13.682055 7 C s 39 -12.428337 2 C s 358 -9.558479 13 C s 333 -6.816842 12 F s 304 -6.693543 11 F s 362 -6.132793 13 C s Vector 162 Occ=0.000000D+00 E= 7.133420D-01 MO Center= 9.2D-02, 1.7D-01, 7.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.587468 13 C s 101 -18.436587 4 C s 271 -16.571298 10 C s 43 11.896598 2 C s 275 8.778720 10 C s 97 -6.696729 4 C s 159 5.735897 6 F s 420 -5.476174 15 F s 103 -4.968462 4 C py 354 -4.905974 13 C s Vector 163 Occ=0.000000D+00 E= 7.282034D-01 MO Center= 3.6D-01, -1.1D-01, 1.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.610249 10 C s 97 13.889127 4 C s 188 -13.034316 7 C s 271 -12.492972 10 C s 362 -10.023164 13 C s 39 -7.758202 2 C s 184 6.267083 7 C s 333 5.951347 12 F s 276 -4.245654 10 C px 217 -4.084260 8 F s Vector 164 Occ=0.000000D+00 E= 7.495563D-01 MO Center= 2.6D-01, -2.5D-01, 5.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.518315 10 C s 188 21.833794 7 C s 101 -11.837094 4 C s 184 -11.078595 7 C s 97 10.628639 4 C s 271 -9.419599 10 C s 39 9.242442 2 C s 43 7.761998 2 C s 130 -5.498459 5 F s 360 5.234895 13 C py Vector 165 Occ=0.000000D+00 E= 7.730600D-01 MO Center= -1.3D-01, 3.1D-02, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.275626 7 C s 39 -16.747516 2 C s 101 10.272676 4 C s 275 9.743268 10 C s 358 -9.592078 13 C s 188 -8.783057 7 C s 180 -5.569710 7 C s 217 -5.316660 8 F s 43 -5.011123 2 C s 246 -4.431853 9 F s Vector 166 Occ=0.000000D+00 E= 7.857532D-01 MO Center= -9.1D-01, 3.4D-01, -4.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.036404 13 C s 275 -11.175003 10 C s 39 -11.084080 2 C s 188 9.677227 7 C s 97 7.796498 4 C s 271 -7.234674 10 C s 14 6.148670 1 F s 362 5.713607 13 C s 130 -4.693273 5 F s 217 4.283372 8 F s Vector 167 Occ=0.000000D+00 E= 7.992725D-01 MO Center= -6.4D-02, 2.4D-02, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.642868 4 C s 39 -22.347912 2 C s 358 16.134259 13 C s 271 -15.041992 10 C s 184 -12.467276 7 C s 43 -7.960649 2 C s 101 7.909341 4 C s 449 -5.973569 16 F s 93 -5.423954 4 C s 333 4.823092 12 F s Vector 168 Occ=0.000000D+00 E= 8.017966D-01 MO Center= 4.4D-01, 2.3D-02, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.266349 10 C s 358 -12.190423 13 C s 97 -12.005083 4 C s 275 -8.523093 10 C s 273 -4.219751 10 C py 185 -4.115740 7 C px 362 4.055531 13 C s 359 -3.462061 13 C px 188 3.276167 7 C s 187 -3.107977 7 C pz Vector 169 Occ=0.000000D+00 E= 8.172607D-01 MO Center= -1.5D-01, -2.0D-01, -5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -23.323685 10 C s 184 22.572426 7 C s 39 -13.413758 2 C s 101 -12.584093 4 C s 43 8.231496 2 C s 358 7.239233 13 C s 187 5.080622 7 C pz 180 -4.824565 7 C s 99 4.691078 4 C py 159 4.661974 6 F s Vector 170 Occ=0.000000D+00 E= 8.917984D-01 MO Center= -3.4D-01, 1.3D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.674134 4 C s 275 -5.360279 10 C s 185 -4.197275 7 C px 188 -3.762800 7 C s 358 -3.401896 13 C s 98 -3.115466 4 C px 130 -3.022944 5 F s 189 2.999851 7 C px 102 2.853292 4 C px 186 -2.852079 7 C py Vector 171 Occ=0.000000D+00 E= 9.165411D-01 MO Center= -2.7D-01, 9.5D-02, -5.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.690601 4 C s 271 -9.450252 10 C s 186 7.065180 7 C py 100 5.962702 4 C pz 130 -4.658239 5 F s 101 4.564620 4 C s 273 -4.321589 10 C py 39 -4.249518 2 C s 246 -4.178689 9 F s 272 3.665301 10 C px Vector 172 Occ=0.000000D+00 E= 9.763107D-01 MO Center= -5.4D-01, 2.7D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.457061 2 C s 271 6.823359 10 C s 275 5.882390 10 C s 40 4.720781 2 C px 362 -4.273996 13 C s 333 -4.022513 12 F s 101 3.873734 4 C s 273 3.688126 10 C py 98 -3.484529 4 C px 184 -3.178152 7 C s Vector 173 Occ=0.000000D+00 E= 9.821084D-01 MO Center= -4.9D-01, 2.5D-01, -1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.809832 13 C s 271 -5.541733 10 C s 188 -3.261577 7 C s 304 2.621737 11 F s 184 2.469307 7 C s 39 -2.379808 2 C s 43 2.373325 2 C s 275 2.308379 10 C s 97 2.285581 4 C s 360 -2.244089 13 C py Vector 174 Occ=0.000000D+00 E= 9.972433D-01 MO Center= -9.2D-01, 3.3D-01, -7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.349176 10 C s 188 -6.506569 7 C s 362 -6.410503 13 C s 101 5.280007 4 C s 100 4.307052 4 C pz 159 3.641425 6 F s 186 -3.602660 7 C py 187 -2.731988 7 C pz 42 -2.320285 2 C pz 97 2.290071 4 C s Vector 175 Occ=0.000000D+00 E= 1.021881D+00 MO Center= -5.7D-02, -7.3D-02, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.660479 2 C s 97 -7.416515 4 C s 358 -5.620896 13 C s 362 -5.620704 13 C s 275 4.603919 10 C s 184 4.567803 7 C s 188 4.348362 7 C s 99 -3.991241 4 C py 272 -3.844743 10 C px 101 -3.340619 4 C s Vector 176 Occ=0.000000D+00 E= 1.029826D+00 MO Center= -2.7D-01, 2.6D-01, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.758098 7 C s 184 6.338250 7 C s 101 -5.455912 4 C s 272 4.835463 10 C px 362 -4.399844 13 C s 185 -3.577678 7 C px 189 -3.406179 7 C px 333 -2.914858 12 F s 100 -2.720601 4 C pz 304 -2.610503 11 F s Vector 177 Occ=0.000000D+00 E= 1.057144D+00 MO Center= -6.1D-03, -3.2D-02, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.935308 2 C s 101 -5.377853 4 C s 185 -4.155425 7 C px 186 -3.850293 7 C py 246 3.667358 9 F s 274 -3.553719 10 C pz 420 -3.552880 15 F s 360 3.278607 13 C py 359 3.189243 13 C px 98 -2.635417 4 C px Vector 178 Occ=0.000000D+00 E= 1.084703D+00 MO Center= -7.7D-01, 3.8D-01, -4.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.651597 4 C s 188 -12.056789 7 C s 184 -8.692206 7 C s 97 6.130550 4 C s 43 -5.266568 2 C s 100 4.810627 4 C pz 39 -4.450459 2 C s 273 4.015546 10 C py 362 3.497995 13 C s 42 -3.437789 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113204D+00 MO Center= -4.3D-01, 9.6D-02, -5.3D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.122134 10 C s 184 9.068866 7 C s 275 -6.035620 10 C s 358 4.886771 13 C s 188 4.511541 7 C s 272 3.938314 10 C px 449 -3.597745 16 F s 359 -3.342634 13 C px 100 3.243738 4 C pz 360 2.988603 13 C py Vector 180 Occ=0.000000D+00 E= 1.132469D+00 MO Center= 1.4D-02, 6.9D-02, 7.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.704222 4 C s 97 9.292760 4 C s 275 -8.150057 10 C s 271 -7.177748 10 C s 39 -5.438886 2 C s 43 -5.285348 2 C s 186 -4.062113 7 C py 99 3.974360 4 C py 217 -3.290100 8 F s 41 3.003410 2 C py Vector 181 Occ=0.000000D+00 E= 1.143676D+00 MO Center= -5.5D-01, 1.5D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.042570 7 C pz 42 -3.602813 2 C pz 72 -3.039433 3 F s 246 2.996462 9 F s 39 2.943717 2 C s 275 -2.831803 10 C s 360 -2.739775 13 C py 362 2.533277 13 C s 43 2.306853 2 C s 391 -2.269398 14 F s Vector 182 Occ=0.000000D+00 E= 1.177212D+00 MO Center= -5.5D-01, 2.3D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.642728 7 C s 271 -9.173326 10 C s 358 5.496669 13 C s 184 4.065970 7 C s 361 -3.875401 13 C pz 272 3.834196 10 C px 275 -3.794863 10 C s 14 3.137046 1 F s 101 -2.522302 4 C s 185 -2.395692 7 C px Vector 183 Occ=0.000000D+00 E= 1.189355D+00 MO Center= -8.1D-01, 4.1D-01, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.706134 4 C s 271 8.689131 10 C s 188 -7.531125 7 C s 184 -6.714078 7 C s 358 -4.881521 13 C s 42 -3.655932 2 C pz 361 3.545635 13 C pz 97 3.388410 4 C s 273 -3.310788 10 C py 43 -3.276905 2 C s Vector 184 Occ=0.000000D+00 E= 1.204605D+00 MO Center= -3.5D-01, 2.7D-01, -4.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.422063 7 C s 97 -4.283102 4 C s 39 4.235997 2 C s 41 -4.051979 2 C py 101 3.112554 4 C s 43 -2.783166 2 C s 271 -2.782108 10 C s 99 -2.616997 4 C py 14 2.173117 1 F s 58 -2.172583 2 C dzz Vector 185 Occ=0.000000D+00 E= 1.219670D+00 MO Center= -4.9D-01, 2.0D-01, -9.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.436063 10 C s 41 -4.786180 2 C py 98 4.107929 4 C px 184 -3.925450 7 C s 39 3.840518 2 C s 186 -2.435717 7 C py 358 -2.370223 13 C s 99 -1.973982 4 C py 10 1.942251 1 F s 359 -1.942947 13 C px Vector 186 Occ=0.000000D+00 E= 1.247514D+00 MO Center= 6.3D-02, -1.2D-01, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.809045 13 C s 271 -7.293913 10 C s 39 6.216804 2 C s 361 -5.914672 13 C pz 101 -4.638941 4 C s 274 -4.485082 10 C pz 43 3.909113 2 C s 184 3.135625 7 C s 372 -2.846577 13 C dxx 354 -2.705337 13 C s Vector 187 Occ=0.000000D+00 E= 1.256622D+00 MO Center= 1.4D-01, 9.4D-02, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.317366 10 C s 358 -3.234095 13 C s 97 3.178816 4 C s 184 -2.884965 7 C s 180 2.681418 7 C s 98 -2.578896 4 C px 271 2.588441 10 C s 39 -2.549189 2 C s 130 -2.484387 5 F s 449 2.316211 16 F s Vector 188 Occ=0.000000D+00 E= 1.259594D+00 MO Center= 1.7D-01, 7.6D-02, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.163492 4 C s 184 -4.899281 7 C s 188 4.760813 7 C s 101 -3.582494 4 C s 333 -3.050549 12 F s 39 -2.829017 2 C s 360 2.832075 13 C py 391 2.830837 14 F s 14 2.642022 1 F s 449 -2.492073 16 F s Vector 189 Occ=0.000000D+00 E= 1.265780D+00 MO Center= 5.8D-02, 2.3D-01, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.564120 7 C s 271 -12.128919 10 C s 97 -6.641122 4 C s 267 4.377307 10 C s 288 3.391218 10 C dyy 180 -3.342495 7 C s 14 3.256185 1 F s 42 -2.948990 2 C pz 274 2.961273 10 C pz 290 2.886494 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.285526D+00 MO Center= -9.2D-02, -1.8D-01, -5.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.835345 2 C s 184 -3.752649 7 C s 188 -2.999834 7 C s 97 2.955824 4 C s 14 2.639503 1 F s 39 -2.598733 2 C s 101 -2.404847 4 C s 159 -2.277202 6 F s 242 -2.281074 9 F s 72 -2.140692 3 F s Vector 191 Occ=0.000000D+00 E= 1.298307D+00 MO Center= 4.2D-01, -1.9D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.699828 10 C s 101 8.559157 4 C s 362 -6.146216 13 C s 97 -4.855561 4 C s 43 -4.666425 2 C s 188 -4.520739 7 C s 217 -2.349185 8 F s 186 -2.090863 7 C py 276 -1.927097 10 C px 272 -1.840438 10 C px Vector 192 Occ=0.000000D+00 E= 1.299328D+00 MO Center= 1.4D-01, 1.3D-01, -2.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.333615 10 C s 43 6.242565 2 C s 101 -4.286149 4 C s 184 2.918432 7 C s 362 2.568747 13 C s 420 -2.482946 15 F s 72 -2.326782 3 F s 103 -2.263679 4 C py 130 2.197761 5 F s 333 -2.113673 12 F s Vector 193 Occ=0.000000D+00 E= 1.310230D+00 MO Center= 1.4D-01, -4.2D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.388370 7 C s 101 -2.970049 4 C s 97 -2.861724 4 C s 391 -2.802567 14 F s 271 -2.537930 10 C s 387 2.469584 14 F s 43 2.090939 2 C s 358 -2.040418 13 C s 198 -1.882303 7 C dxx 180 -1.834542 7 C s Vector 194 Occ=0.000000D+00 E= 1.314119D+00 MO Center= 4.5D-01, -6.0D-01, 4.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.008769 10 C s 362 -5.872481 13 C s 358 4.006105 13 C s 271 -3.702885 10 C s 246 -2.907436 9 F s 97 2.654951 4 C s 185 2.434494 7 C px 203 2.128900 7 C dzz 184 -2.027414 7 C s 186 1.949902 7 C py Vector 195 Occ=0.000000D+00 E= 1.318207D+00 MO Center= -1.3D-01, 1.6D-01, 7.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.575641 10 C s 329 -3.501071 12 F s 43 3.386752 2 C s 101 -3.223776 4 C s 274 2.619253 10 C pz 362 2.623452 13 C s 98 2.566080 4 C px 126 2.253320 5 F s 275 -2.102644 10 C s 358 -1.995793 13 C s Vector 196 Occ=0.000000D+00 E= 1.321493D+00 MO Center= -1.9D-01, 9.5D-02, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.628303 7 C s 188 -6.247698 7 C s 271 4.367871 10 C s 185 -3.274158 7 C px 98 -3.184752 4 C px 68 -2.988015 3 F s 362 2.941808 13 C s 101 -2.537754 4 C s 97 -2.392561 4 C s 358 -2.350010 13 C s Vector 197 Occ=0.000000D+00 E= 1.334086D+00 MO Center= 1.7D-01, 1.3D-01, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.900083 7 C s 184 -7.452166 7 C s 43 -6.359813 2 C s 39 5.212784 2 C s 362 -4.451203 13 C s 271 3.571671 10 C s 101 3.230195 4 C s 159 -2.915665 6 F s 275 -2.929169 10 C s 97 2.865258 4 C s Vector 198 Occ=0.000000D+00 E= 1.340185D+00 MO Center= 1.4D-01, 1.3D-01, 2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.938175 4 C s 184 7.144913 7 C s 97 -5.922852 4 C s 43 -5.329238 2 C s 358 -4.770005 13 C s 39 3.556820 2 C s 217 -2.608232 8 F s 10 2.197451 1 F s 449 2.005186 16 F s 93 1.901720 4 C s Vector 199 Occ=0.000000D+00 E= 1.343061D+00 MO Center= -2.8D-01, 8.6D-02, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.880560 4 C s 362 9.162026 13 C s 43 -8.612425 2 C s 275 -7.965657 10 C s 97 5.324518 4 C s 188 -5.064660 7 C s 278 -3.504128 10 C pz 39 -3.415625 2 C s 14 3.123858 1 F s 155 2.825242 6 F s Vector 200 Occ=0.000000D+00 E= 1.349547D+00 MO Center= -7.7D-01, -8.5D-02, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.307586 10 C s 97 -5.542864 4 C s 275 -5.191517 10 C s 101 4.634634 4 C s 445 -3.847794 16 F s 39 3.134957 2 C s 159 -2.327335 6 F s 267 -2.089456 10 C s 188 2.025819 7 C s 358 2.009586 13 C s Vector 201 Occ=0.000000D+00 E= 1.355629D+00 MO Center= 2.1D-01, -1.3D-01, -2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.487575 7 C s 271 8.345736 10 C s 184 -7.099137 7 C s 275 -6.233460 10 C s 362 -4.582964 13 C s 278 3.387141 10 C pz 274 -3.310950 10 C pz 187 -3.267806 7 C pz 246 -2.759408 9 F s 101 -2.584554 4 C s Vector 202 Occ=0.000000D+00 E= 1.356597D+00 MO Center= 3.3D-02, -2.9D-02, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.479841 2 C s 101 -4.460467 4 C s 275 4.464797 10 C s 358 -4.129844 13 C s 97 -4.089391 4 C s 188 -3.423394 7 C s 362 -2.670688 13 C s 184 2.647486 7 C s 103 -2.416575 4 C py 274 2.137839 10 C pz Vector 203 Occ=0.000000D+00 E= 1.364814D+00 MO Center= 2.8D-02, -1.3D-01, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -11.270327 13 C s 275 11.012324 10 C s 43 9.406296 2 C s 101 -5.737965 4 C s 391 3.408497 14 F s 188 -3.268135 7 C s 213 3.256882 8 F s 103 -2.873558 4 C py 278 2.875839 10 C pz 217 -2.838501 8 F s Vector 204 Occ=0.000000D+00 E= 1.371434D+00 MO Center= -2.6D-01, 5.1D-02, -3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.367767 4 C s 43 -9.983532 2 C s 275 9.262066 10 C s 188 -7.242668 7 C s 97 -5.593381 4 C s 362 -5.233029 13 C s 103 2.759194 4 C py 93 2.271886 4 C s 10 2.222318 1 F s 45 2.133378 2 C py Vector 205 Occ=0.000000D+00 E= 1.379435D+00 MO Center= 3.1D-01, -1.4D-01, 5.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.651254 10 C s 101 -8.970102 4 C s 97 4.859032 4 C s 189 -4.088638 7 C px 43 -3.735630 2 C s 102 -3.573045 4 C px 271 -3.244023 10 C s 184 2.749329 7 C s 188 2.623785 7 C s 445 2.274602 16 F s Vector 206 Occ=0.000000D+00 E= 1.386229D+00 MO Center= 4.4D-01, -5.1D-02, 4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.158706 4 C s 43 -9.196852 2 C s 275 -8.239567 10 C s 358 5.309532 13 C s 362 4.478145 13 C s 300 -3.297667 11 F s 103 2.959536 4 C py 42 -2.480303 2 C pz 271 -2.437743 10 C s 387 -2.417989 14 F s Vector 207 Occ=0.000000D+00 E= 1.388191D+00 MO Center= -5.9D-02, 2.2D-01, -3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.071234 4 C s 184 5.332813 7 C s 275 -4.802484 10 C s 362 -3.601261 13 C s 189 3.451531 7 C px 39 -3.383201 2 C s 278 3.080794 10 C pz 271 -2.707808 10 C s 304 2.635998 11 F s 68 2.411801 3 F s Vector 208 Occ=0.000000D+00 E= 1.390507D+00 MO Center= -3.0D-01, 4.3D-01, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.178432 7 C s 275 -8.912859 10 C s 101 -6.574196 4 C s 39 -5.844416 2 C s 362 5.631768 13 C s 271 -4.001599 10 C s 102 -2.776365 4 C px 97 2.497756 4 C s 246 -2.058761 9 F s 274 -2.033084 10 C pz Vector 209 Occ=0.000000D+00 E= 1.394706D+00 MO Center= 4.6D-01, -1.0D-01, 8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.971924 7 C s 275 -15.294966 10 C s 101 -8.771954 4 C s 271 6.097947 10 C s 362 4.155136 13 C s 358 -3.947634 13 C s 102 -3.473596 4 C px 300 -3.208614 11 F s 191 3.004795 7 C pz 43 -2.849515 2 C s Vector 210 Occ=0.000000D+00 E= 1.409167D+00 MO Center= -1.7D-01, 6.7D-01, -7.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.390454 4 C s 275 -8.017604 10 C s 184 -5.536861 7 C s 43 -5.428873 2 C s 189 5.059854 7 C px 188 -4.595660 7 C s 102 3.591544 4 C px 271 2.879529 10 C s 277 2.682259 10 C py 159 -2.371798 6 F s Vector 211 Occ=0.000000D+00 E= 1.416209D+00 MO Center= -2.9D-01, 7.0D-01, 3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.471894 4 C s 188 -9.471172 7 C s 39 -6.682411 2 C s 362 5.331045 13 C s 275 -5.190871 10 C s 416 4.163053 15 F s 184 -3.200621 7 C s 10 3.069977 1 F s 159 -2.889891 6 F s 189 2.567920 7 C px Vector 212 Occ=0.000000D+00 E= 1.423590D+00 MO Center= 3.5D-01, -2.2D-01, 4.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.595275 10 C s 188 -13.586453 7 C s 362 -7.394949 13 C s 97 4.580581 4 C s 191 -4.064282 7 C pz 101 -3.915259 4 C s 358 3.521593 13 C s 277 -2.774869 10 C py 43 2.403509 2 C s 155 -2.255332 6 F s Vector 213 Occ=0.000000D+00 E= 1.427421D+00 MO Center= -1.7D-01, -3.4D-02, -2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.222356 7 C s 101 -11.442879 4 C s 275 -9.607658 10 C s 278 6.369071 10 C pz 362 -5.570125 13 C s 271 -5.536883 10 C s 358 4.320933 13 C s 43 4.162562 2 C s 190 3.930145 7 C py 242 3.347878 9 F s Vector 214 Occ=0.000000D+00 E= 1.431671D+00 MO Center= 1.4D-02, -4.4D-01, 6.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.558525 7 C s 275 -19.056543 10 C s 101 -14.921120 4 C s 362 6.344841 13 C s 102 -5.252968 4 C px 189 -4.902014 7 C px 191 3.627251 7 C pz 213 3.616988 8 F s 184 -3.312360 7 C s 276 3.263191 10 C px Vector 215 Occ=0.000000D+00 E= 1.436405D+00 MO Center= 2.7D-01, -2.1D-01, 3.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.930930 7 C s 101 -11.232570 4 C s 97 5.287890 4 C s 275 -4.212741 10 C s 358 -4.046995 13 C s 184 -2.485666 7 C s 189 -2.453219 7 C px 102 -2.413553 4 C px 449 2.282496 16 F s 274 -2.076646 10 C pz Vector 216 Occ=0.000000D+00 E= 1.436789D+00 MO Center= -4.2D-01, 1.7D-01, -1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.809617 7 C s 275 -17.729043 10 C s 101 -11.506552 4 C s 43 8.502955 2 C s 362 5.157046 13 C s 358 -3.672424 13 C s 191 3.299138 7 C pz 39 3.006903 2 C s 103 -2.753008 4 C py 467 -2.715922 17 H s Vector 217 Occ=0.000000D+00 E= 1.457369D+00 MO Center= -5.1D-02, 1.8D-01, 4.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.520934 4 C s 39 -7.845505 2 C s 188 -7.469502 7 C s 271 -4.454775 10 C s 387 -3.224964 14 F s 97 3.066650 4 C s 362 -3.007195 13 C s 43 -2.974945 2 C s 72 2.845982 3 F s 333 2.789402 12 F s Vector 218 Occ=0.000000D+00 E= 1.461963D+00 MO Center= 2.5D-01, 2.4D-01, -4.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.909696 7 C s 101 -9.482610 4 C s 97 -5.071067 4 C s 362 -3.456473 13 C s 275 3.271523 10 C s 189 -3.213643 7 C px 102 -3.171991 4 C px 39 2.922643 2 C s 445 -2.584619 16 F s 43 -2.134778 2 C s Vector 219 Occ=0.000000D+00 E= 1.469846D+00 MO Center= 1.6D-01, 7.6D-02, 4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.976448 13 C s 275 -8.066901 10 C s 271 7.769553 10 C s 188 -7.699007 7 C s 43 7.477079 2 C s 101 -5.603662 4 C s 184 4.272300 7 C s 361 4.028341 13 C pz 278 -3.982435 10 C pz 130 3.815636 5 F s Vector 220 Occ=0.000000D+00 E= 1.477016D+00 MO Center= -2.3D-01, 5.4D-02, -1.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.816090 10 C s 362 -7.497438 13 C s 97 5.442308 4 C s 184 -3.919854 7 C s 271 -3.692502 10 C s 101 3.607627 4 C s 358 3.594147 13 C s 130 -3.166912 5 F s 98 -3.005294 4 C px 159 -3.011548 6 F s Vector 221 Occ=0.000000D+00 E= 1.483272D+00 MO Center= -3.6D-01, -2.4D-02, -4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.177603 10 C s 101 5.264534 4 C s 188 -4.878124 7 C s 43 -3.963325 2 C s 271 3.578417 10 C s 184 -3.383833 7 C s 333 -2.962522 12 F s 191 -2.932185 7 C pz 189 -2.913290 7 C px 362 -2.769081 13 C s Vector 222 Occ=0.000000D+00 E= 1.496950D+00 MO Center= -6.8D-02, -1.4D-01, -1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.417057 4 C s 43 9.022236 2 C s 358 -5.323818 13 C s 97 4.595719 4 C s 271 -3.973277 10 C s 275 -3.931755 10 C s 39 3.639978 2 C s 188 3.215076 7 C s 467 -2.638995 17 H s 354 2.620608 13 C s Vector 223 Occ=0.000000D+00 E= 1.501665D+00 MO Center= 2.2D-01, 4.0D-03, -9.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.117987 10 C s 101 -16.112142 4 C s 362 -8.918855 13 C s 39 6.165807 2 C s 43 5.232990 2 C s 185 5.016743 7 C px 184 -4.725405 7 C s 304 -4.644755 11 F s 188 4.075432 7 C s 276 -3.856419 10 C px Vector 224 Occ=0.000000D+00 E= 1.512671D+00 MO Center= -3.9D-01, 5.0D-03, -9.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.562131 4 C s 358 12.687242 13 C s 39 9.658600 2 C s 43 -7.656212 2 C s 130 -4.560500 5 F s 35 -4.153420 2 C s 72 -3.835051 3 F s 53 -3.559794 2 C dxx 271 -3.403764 10 C s 354 -3.021427 13 C s Vector 225 Occ=0.000000D+00 E= 1.517807D+00 MO Center= -1.7D-01, -1.7D-01, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.796779 13 C s 188 -5.911178 7 C s 43 5.372515 2 C s 101 -4.735811 4 C s 391 -4.015136 14 F s 359 3.468855 13 C px 217 2.991200 8 F s 184 2.747929 7 C s 445 2.652709 16 F s 360 -2.574966 13 C py Vector 226 Occ=0.000000D+00 E= 1.532785D+00 MO Center= 9.2D-02, -1.5D-01, -4.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.191078 10 C s 101 -12.435546 4 C s 271 6.803202 10 C s 43 4.996306 2 C s 362 -4.393574 13 C s 189 -4.333417 7 C px 39 3.698542 2 C s 273 -3.243985 10 C py 130 3.179264 5 F s 387 2.958306 14 F s Vector 227 Occ=0.000000D+00 E= 1.538589D+00 MO Center= -7.6D-02, 4.3D-01, -8.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.563353 4 C s 275 20.814026 10 C s 188 -14.875669 7 C s 43 -14.163759 2 C s 362 -11.547496 13 C s 184 6.496295 7 C s 97 -6.410127 4 C s 333 -6.346433 12 F s 358 -6.133166 13 C s 130 -4.736235 5 F s Vector 228 Occ=0.000000D+00 E= 1.548502D+00 MO Center= -9.4D-02, 2.0D-01, -6.9D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.690738 10 C s 358 10.192671 13 C s 362 -9.954972 13 C s 271 -7.960009 10 C s 184 6.130739 7 C s 188 -5.631056 7 C s 333 -3.936474 12 F s 97 3.888019 4 C s 276 -3.484999 10 C px 39 -3.099484 2 C s Vector 229 Occ=0.000000D+00 E= 1.558016D+00 MO Center= 3.7D-01, -6.9D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.127944 7 C s 362 -5.649823 13 C s 271 -5.336839 10 C s 43 -5.071836 2 C s 184 -3.998060 7 C s 275 3.729177 10 C s 97 -3.305252 4 C s 217 -2.542460 8 F s 290 2.533609 10 C dzz 101 2.352928 4 C s Vector 230 Occ=0.000000D+00 E= 1.579552D+00 MO Center= -3.1D-01, 2.5D-02, -6.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.630757 13 C s 39 -10.133096 2 C s 101 -9.573708 4 C s 271 8.088857 10 C s 97 -7.431477 4 C s 275 6.002521 10 C s 188 5.313431 7 C s 184 -4.814541 7 C s 354 -3.684922 13 C s 14 3.466969 1 F s Vector 231 Occ=0.000000D+00 E= 1.581613D+00 MO Center= -3.1D-01, 2.2D-01, -3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.109372 4 C s 39 -12.652800 2 C s 188 -12.568794 7 C s 43 -9.373539 2 C s 275 -8.462025 10 C s 362 6.671487 13 C s 333 5.471513 12 F s 271 -3.585684 10 C s 99 3.529603 4 C py 358 -3.278268 13 C s Vector 232 Occ=0.000000D+00 E= 1.588736D+00 MO Center= 3.3D-01, -5.0D-01, -6.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.266197 7 C s 246 -7.436389 9 F s 43 -7.395440 2 C s 184 6.879577 7 C s 217 -6.663947 8 F s 362 -6.371790 13 C s 271 5.290855 10 C s 187 -4.220039 7 C pz 191 3.420727 7 C pz 278 2.892301 10 C pz Vector 233 Occ=0.000000D+00 E= 1.606917D+00 MO Center= 3.0D-01, -1.6D-01, -2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.742590 10 C s 97 9.025992 4 C s 358 -8.481510 13 C s 184 8.287880 7 C s 275 7.996958 10 C s 43 6.282692 2 C s 362 -5.610488 13 C s 188 -4.685677 7 C s 101 -4.323698 4 C s 333 4.121718 12 F s Vector 234 Occ=0.000000D+00 E= 1.617450D+00 MO Center= -4.0D-01, 1.1D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.289094 4 C s 358 -12.043622 13 C s 271 -11.692801 10 C s 184 9.066294 7 C s 43 -8.952154 2 C s 97 8.852904 4 C s 275 -7.697689 10 C s 39 -7.004311 2 C s 333 3.772979 12 F s 180 -3.747224 7 C s Vector 235 Occ=0.000000D+00 E= 1.624233D+00 MO Center= -1.8D-01, -2.9D-01, -7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.765207 7 C s 97 -13.956196 4 C s 275 10.832821 10 C s 39 -8.575043 2 C s 188 -6.929482 7 C s 180 -5.942797 7 C s 246 -5.738978 9 F s 101 5.078685 4 C s 271 4.676882 10 C s 201 -4.395722 7 C dyy Vector 236 Occ=0.000000D+00 E= 1.634616D+00 MO Center= 6.6D-01, 5.4D-02, 8.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.436717 13 C s 271 -13.841179 10 C s 275 -10.340623 10 C s 97 9.357964 4 C s 184 7.830398 7 C s 101 6.926800 4 C s 43 -6.031115 2 C s 188 5.772467 7 C s 362 4.966743 13 C s 267 3.983953 10 C s Vector 237 Occ=0.000000D+00 E= 1.660216D+00 MO Center= 1.9D-01, 8.4D-02, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.280444 7 C s 188 15.168347 7 C s 101 -13.834527 4 C s 358 -12.582913 13 C s 97 -10.527584 4 C s 39 -7.437523 2 C s 275 -6.636105 10 C s 43 6.056677 2 C s 180 -5.130110 7 C s 274 4.114787 10 C pz Vector 238 Occ=0.000000D+00 E= 1.670287D+00 MO Center= 8.4D-02, -2.7D-01, -4.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.106888 7 C s 275 -10.515062 10 C s 271 -10.065082 10 C s 188 6.796606 7 C s 362 6.322244 13 C s 97 -5.854615 4 C s 358 -4.965050 13 C s 39 -4.228251 2 C s 99 3.606987 4 C py 155 3.144289 6 F s Vector 239 Occ=0.000000D+00 E= 1.693619D+00 MO Center= 1.6D-01, 2.1D-01, -2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.818193 4 C s 271 20.709915 10 C s 39 -19.882195 2 C s 358 -13.387740 13 C s 101 7.709744 4 C s 43 -6.752941 2 C s 93 -5.741324 4 C s 267 -5.401803 10 C s 304 -5.175805 11 F s 35 4.823752 2 C s Vector 240 Occ=0.000000D+00 E= 1.706674D+00 MO Center= -3.3D-01, -2.5D-01, -6.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.961027 13 C s 271 -15.164941 10 C s 39 -11.375302 2 C s 184 6.565225 7 C s 275 -5.567542 10 C s 186 4.840971 7 C py 99 4.488434 4 C py 97 -4.350101 4 C s 362 4.025642 13 C s 213 3.904363 8 F s Vector 241 Occ=0.000000D+00 E= 1.750279D+00 MO Center= -1.7D-01, 8.9D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.448062 4 C s 39 21.703518 2 C s 271 14.957990 10 C s 358 -9.536580 13 C s 275 -6.727432 10 C s 35 -6.636996 2 C s 101 6.419703 4 C s 93 5.891788 4 C s 53 -4.922715 2 C dxx 111 4.172720 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.772703D+00 MO Center= 9.8D-02, -9.5D-02, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.921443 7 C s 271 -15.045565 10 C s 358 11.331369 13 C s 188 -9.948561 7 C s 97 -8.038863 4 C s 275 6.062642 10 C s 180 -5.864847 7 C s 198 -4.101661 7 C dxx 267 4.035047 10 C s 203 -3.841862 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.795475D+00 MO Center= -2.0D-01, 2.5D-01, -4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.897965 4 C s 242 -4.052040 9 F s 275 -3.892249 10 C s 329 -2.962796 12 F s 159 -2.869573 6 F s 39 2.679444 2 C s 68 -2.496007 3 F s 100 -2.473126 4 C pz 155 -2.459438 6 F s 187 -2.429255 7 C pz Vector 244 Occ=0.000000D+00 E= 1.852820D+00 MO Center= -5.9D-01, 4.0D-02, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.565671 2 C s 271 5.412423 10 C s 184 4.012193 7 C s 358 3.829546 13 C s 126 -3.130074 5 F s 10 -3.111103 1 F s 97 3.030761 4 C s 445 -2.995348 16 F s 213 -2.805937 8 F s 387 -2.708292 14 F s Vector 245 Occ=0.000000D+00 E= 1.957909D+00 MO Center= -2.0D-02, -2.2D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.068981 7 C s 101 -4.734027 4 C s 275 -4.728661 10 C s 97 -4.518688 4 C s 39 3.261454 2 C s 358 -2.246285 13 C s 184 2.000907 7 C s 43 1.564158 2 C s 449 1.543921 16 F s 304 1.322703 11 F s Vector 246 Occ=0.000000D+00 E= 1.978571D+00 MO Center= 4.6D-01, -3.4D-01, 9.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.568970 4 C s 39 -3.904202 2 C s 184 -3.915487 7 C s 275 3.339675 10 C s 271 3.153238 10 C s 362 -2.239603 13 C s 43 -1.573721 2 C s 185 1.386386 7 C px 93 -1.066218 4 C s 304 -1.040950 11 F s Vector 247 Occ=0.000000D+00 E= 1.990155D+00 MO Center= 3.5D-01, 1.1D-01, -3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.198500 2 C s 97 -3.305972 4 C s 188 -3.145355 7 C s 358 2.432703 13 C s 43 2.204864 2 C s 189 1.592373 7 C px 40 1.412740 2 C px 271 -1.356056 10 C s 35 -1.237617 2 C s 14 -1.176292 1 F s Vector 248 Occ=0.000000D+00 E= 2.003042D+00 MO Center= 2.9D-01, 1.3D-01, 5.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.414598 10 C s 39 3.271921 2 C s 97 -3.084359 4 C s 188 -2.986460 7 C s 358 -2.845626 13 C s 101 2.668805 4 C s 271 2.410582 10 C s 184 -2.048614 7 C s 362 -1.925391 13 C s 273 -1.710441 10 C py Vector 249 Occ=0.000000D+00 E= 2.010074D+00 MO Center= -1.5D-01, -9.8D-02, 4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.000871 4 C s 275 -3.194419 10 C s 101 -2.679916 4 C s 271 2.686241 10 C s 184 -2.561167 7 C s 43 2.459705 2 C s 188 2.161384 7 C s 100 1.923518 4 C pz 126 -1.668112 5 F s 358 -1.236175 13 C s Vector 250 Occ=0.000000D+00 E= 2.031946D+00 MO Center= 5.7D-02, -7.9D-02, -5.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.247821 4 C s 39 2.183011 2 C s 187 1.769388 7 C pz 358 -1.775623 13 C s 185 1.452463 7 C px 98 1.297355 4 C px 274 1.274991 10 C pz 359 -1.225120 13 C px 188 1.201926 7 C s 271 0.955750 10 C s Vector 251 Occ=0.000000D+00 E= 2.039193D+00 MO Center= 9.6D-01, -3.2D-01, 1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.170814 2 C s 362 2.841099 13 C s 101 -2.565290 4 C s 272 2.188517 10 C px 358 2.045281 13 C s 329 -2.012302 12 F s 275 -1.982420 10 C s 273 1.951266 10 C py 300 -1.950888 11 F s 360 -1.592489 13 C py Vector 252 Occ=0.000000D+00 E= 2.042407D+00 MO Center= 3.2D-01, -5.0D-02, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.329931 4 C s 184 -5.324120 7 C s 97 4.017332 4 C s 275 -2.625751 10 C s 271 2.482698 10 C s 188 -2.328342 7 C s 43 -2.301400 2 C s 358 -2.302064 13 C s 39 -1.731687 2 C s 362 1.579188 13 C s Vector 253 Occ=0.000000D+00 E= 2.055583D+00 MO Center= -1.2D-03, 3.2D-02, -2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.962689 7 C s 43 -3.315514 2 C s 39 3.186748 2 C s 362 -2.837001 13 C s 271 2.335856 10 C s 275 2.179623 10 C s 333 -1.785569 12 F s 217 -1.739579 8 F s 358 1.577062 13 C s 213 1.470735 8 F s Vector 254 Occ=0.000000D+00 E= 2.064506D+00 MO Center= 1.5D-01, -2.5D-01, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.153159 4 C s 97 4.491240 4 C s 275 -3.628801 10 C s 43 -2.551185 2 C s 358 2.531504 13 C s 271 -2.161690 10 C s 39 -1.643459 2 C s 130 -1.426756 5 F s 191 1.388949 7 C pz 93 -1.320525 4 C s Vector 255 Occ=0.000000D+00 E= 2.070581D+00 MO Center= -4.3D-01, -3.9D-01, -5.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.561536 2 C s 358 4.870145 13 C s 101 4.311603 4 C s 362 -4.234305 13 C s 275 3.370505 10 C s 184 -2.668004 7 C s 97 -2.412676 4 C s 274 -2.064951 10 C pz 35 -1.722365 2 C s 361 -1.334147 13 C pz Vector 256 Occ=0.000000D+00 E= 2.085378D+00 MO Center= 3.8D-01, 3.4D-01, 7.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.859438 4 C s 43 3.745022 2 C s 101 -3.281731 4 C s 358 -2.698568 13 C s 271 2.195632 10 C s 14 -1.829720 1 F s 159 1.639708 6 F s 242 1.544863 9 F s 130 1.485844 5 F s 103 -1.465116 4 C py Vector 257 Occ=0.000000D+00 E= 2.094278D+00 MO Center= 2.8D-01, -3.6D-01, 7.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.266154 7 C s 39 -5.597264 2 C s 184 5.516494 7 C s 362 -2.212235 13 C s 358 -2.144230 13 C s 43 -1.917889 2 C s 246 -1.750446 9 F s 35 1.729148 2 C s 278 1.398972 10 C pz 180 -1.359355 7 C s Vector 258 Occ=0.000000D+00 E= 2.102558D+00 MO Center= 2.1D-01, 1.6D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.786419 10 C s 97 4.136814 4 C s 101 -4.013882 4 C s 188 2.561128 7 C s 271 -2.463204 10 C s 189 -2.303876 7 C px 362 -2.095241 13 C s 185 1.932808 7 C px 102 -1.809479 4 C px 358 1.617335 13 C s Vector 259 Occ=0.000000D+00 E= 2.112248D+00 MO Center= 7.6D-02, -7.4D-02, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.420915 7 C s 39 -3.598723 2 C s 101 -2.328184 4 C s 97 -2.264309 4 C s 35 1.362638 2 C s 184 1.316808 7 C s 271 1.236699 10 C s 185 -1.215956 7 C px 14 1.203673 1 F s 362 -1.159049 13 C s Vector 260 Occ=0.000000D+00 E= 2.114712D+00 MO Center= -2.7D-01, 1.7D-01, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.142921 7 C s 271 -7.760648 10 C s 275 -5.851051 10 C s 101 -4.527935 4 C s 39 2.580784 2 C s 97 -2.566615 4 C s 99 -2.111114 4 C py 213 2.078085 8 F s 184 -2.056693 7 C s 333 1.995044 12 F s Vector 261 Occ=0.000000D+00 E= 2.132730D+00 MO Center= -2.5D-01, -1.7D-01, -6.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.256364 7 C s 97 -3.816772 4 C s 358 -3.757526 13 C s 101 3.178118 4 C s 43 -1.819415 2 C s 180 -1.742075 7 C s 39 -1.604666 2 C s 246 -1.558329 9 F s 217 -1.484030 8 F s 360 -1.415082 13 C py Vector 262 Occ=0.000000D+00 E= 2.154554D+00 MO Center= 1.2D-01, 3.0D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.141431 13 C s 97 -5.820479 4 C s 184 -3.797755 7 C s 275 -2.697671 10 C s 354 -2.460537 13 C s 274 -2.333093 10 C pz 185 -2.317504 7 C px 100 -1.985234 4 C pz 362 1.970446 13 C s 39 -1.909738 2 C s Vector 263 Occ=0.000000D+00 E= 2.180766D+00 MO Center= -6.3D-01, 3.7D-01, -7.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.610404 7 C s 97 -5.756858 4 C s 358 5.636193 13 C s 188 3.250333 7 C s 271 -3.136113 10 C s 361 -1.801010 13 C pz 274 -1.707078 10 C pz 333 -1.683799 12 F s 98 -1.596613 4 C px 213 -1.602148 8 F s Vector 264 Occ=0.000000D+00 E= 2.199710D+00 MO Center= 4.2D-01, -9.8D-02, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.282529 10 C s 358 -4.699633 13 C s 97 -4.274744 4 C s 39 4.140466 2 C s 267 -2.911813 10 C s 333 -2.755068 12 F s 186 -2.660847 7 C py 329 -2.105806 12 F s 273 2.021718 10 C py 184 -1.922421 7 C s Vector 265 Occ=0.000000D+00 E= 2.219376D+00 MO Center= -7.4D-01, 4.9D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.240186 4 C s 39 -4.212323 2 C s 188 3.968789 7 C s 101 3.333742 4 C s 362 -3.178826 13 C s 43 -3.011629 2 C s 93 -2.079680 4 C s 130 -1.920226 5 F s 184 -1.913634 7 C s 217 -1.862633 8 F s Vector 266 Occ=0.000000D+00 E= 2.235399D+00 MO Center= -3.0D-01, 5.2D-01, -4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.027699 10 C s 184 -4.583136 7 C s 39 -3.510241 2 C s 358 2.281911 13 C s 304 -2.107537 11 F s 275 2.057886 10 C s 42 -1.638916 2 C pz 101 1.628525 4 C s 267 -1.435580 10 C s 273 -1.387434 10 C py Vector 267 Occ=0.000000D+00 E= 2.284598D+00 MO Center= 2.3D-01, -3.3D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.276891 10 C s 358 -7.188323 13 C s 184 5.505071 7 C s 101 5.458349 4 C s 43 -3.396106 2 C s 97 -3.199610 4 C s 186 -2.218519 7 C py 213 -2.054642 8 F s 246 -2.062213 9 F s 180 -1.794656 7 C s Vector 268 Occ=0.000000D+00 E= 2.286536D+00 MO Center= -8.3D-02, -3.4D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.869504 7 C s 271 -9.587955 10 C s 275 4.638434 10 C s 188 -4.209717 7 C s 180 -3.129252 7 C s 187 2.668152 7 C pz 217 -2.350795 8 F s 267 2.210518 10 C s 358 2.131148 13 C s 362 -2.077494 13 C s Vector 269 Occ=0.000000D+00 E= 2.314381D+00 MO Center= 2.5D-01, 8.6D-02, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.899417 10 C s 184 4.605222 7 C s 275 3.605894 10 C s 39 -3.449468 2 C s 358 3.100278 13 C s 242 -2.923306 9 F s 187 -2.773963 7 C pz 246 -2.513624 9 F s 186 2.463450 7 C py 449 -1.823991 16 F s Vector 270 Occ=0.000000D+00 E= 2.325908D+00 MO Center= -1.2D-01, -1.1D-01, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.376731 7 C s 97 -4.085003 4 C s 39 -3.158939 2 C s 272 2.689563 10 C px 358 2.515397 13 C s 100 2.173209 4 C pz 180 -1.779017 7 C s 304 -1.778014 11 F s 273 -1.615205 10 C py 159 1.544294 6 F s Vector 271 Occ=0.000000D+00 E= 2.339903D+00 MO Center= 4.3D-02, 1.5D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.299912 4 C s 184 -9.947206 7 C s 188 6.985654 7 C s 101 -4.488132 4 C s 275 -3.855713 10 C s 93 -3.152294 4 C s 271 2.801810 10 C s 180 2.394187 7 C s 358 -2.068939 13 C s 114 -1.890081 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.368819D+00 MO Center= 4.2D-01, -3.5D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.236694 10 C s 184 5.023711 7 C s 97 -3.849032 4 C s 358 -2.433094 13 C s 100 -2.154909 4 C pz 267 -1.835627 10 C s 101 -1.798680 4 C s 359 1.621228 13 C px 126 1.600599 5 F s 333 -1.605231 12 F s Vector 273 Occ=0.000000D+00 E= 2.409677D+00 MO Center= -2.1D-01, 2.0D-01, 7.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.912579 7 C s 101 -2.510079 4 C s 271 2.267097 10 C s 275 -1.778567 10 C s 100 -1.230697 4 C pz 290 -1.146909 10 C dzz 329 -1.052526 12 F s 267 -1.015574 10 C s 43 0.976248 2 C s 41 -0.957043 2 C py Vector 274 Occ=0.000000D+00 E= 2.432941D+00 MO Center= 4.1D-02, 9.9D-02, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.061766 10 C s 358 -5.662344 13 C s 184 -5.466513 7 C s 275 -2.736379 10 C s 272 -2.506147 10 C px 361 2.216120 13 C pz 101 -1.808676 4 C s 43 1.681398 2 C s 329 -1.658881 12 F s 186 -1.650163 7 C py Vector 275 Occ=0.000000D+00 E= 2.440400D+00 MO Center= -3.3D-01, -2.2D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.333696 4 C s 271 3.360955 10 C s 184 2.850557 7 C s 159 -1.864172 6 F s 43 -1.825968 2 C s 358 -1.702886 13 C s 101 1.584623 4 C s 100 -1.314231 4 C pz 213 -1.293428 8 F s 155 -1.260277 6 F s Vector 276 Occ=0.000000D+00 E= 2.458397D+00 MO Center= -8.2D-01, 4.4D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.953769 10 C s 97 -2.952318 4 C s 188 2.220652 7 C s 184 -1.790617 7 C s 187 -1.761781 7 C pz 39 -1.519362 2 C s 273 -1.469300 10 C py 185 -1.330399 7 C px 358 -1.257337 13 C s 267 -1.047554 10 C s Vector 277 Occ=0.000000D+00 E= 2.504045D+00 MO Center= 8.2D-02, 1.8D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.905230 13 C s 39 2.757405 2 C s 271 -2.537119 10 C s 362 -2.335799 13 C s 184 -2.053201 7 C s 275 1.886332 10 C s 186 -1.558985 7 C py 274 -1.504509 10 C pz 101 1.431220 4 C s 278 1.109457 10 C pz Vector 278 Occ=0.000000D+00 E= 2.518896D+00 MO Center= 3.4D-01, -1.5D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.001454 7 C s 97 2.901852 4 C s 275 2.673163 10 C s 272 2.077264 10 C px 304 -2.072173 11 F s 43 -2.029012 2 C s 98 1.873504 4 C px 362 -1.700089 13 C s 358 1.482482 13 C s 185 1.458114 7 C px Vector 279 Occ=0.000000D+00 E= 2.542265D+00 MO Center= -4.1D-01, 2.8D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.134101 7 C s 100 3.126686 4 C pz 358 -2.833689 13 C s 126 -2.553946 5 F s 42 2.497092 2 C pz 188 -2.509526 7 C s 14 -2.371353 1 F s 273 -2.327792 10 C py 43 1.976221 2 C s 333 1.983504 12 F s Vector 280 Occ=0.000000D+00 E= 2.555687D+00 MO Center= -4.3D-01, 3.9D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.163384 4 C s 184 4.826607 7 C s 358 -4.327698 13 C s 43 -3.676899 2 C s 362 -3.572954 13 C s 275 3.332744 10 C s 97 3.212541 4 C s 271 2.982672 10 C s 217 -2.642561 8 F s 213 -2.049080 8 F s Vector 281 Occ=0.000000D+00 E= 2.567702D+00 MO Center= -1.6D-01, 4.6D-01, -2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.012652 4 C s 275 2.521584 10 C s 362 -1.949921 13 C s 42 1.635628 2 C pz 14 -1.433800 1 F s 358 1.376854 13 C s 274 -1.345841 10 C pz 72 1.276906 3 F s 43 -1.240346 2 C s 246 -1.243512 9 F s Vector 282 Occ=0.000000D+00 E= 2.581888D+00 MO Center= 5.0D-01, -1.8D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.536221 7 C s 97 -5.285437 4 C s 271 4.344891 10 C s 360 2.972398 13 C py 387 2.649212 14 F s 329 -2.468386 12 F s 272 -2.397080 10 C px 361 2.264894 13 C pz 391 2.255790 14 F s 100 -2.230488 4 C pz Vector 283 Occ=0.000000D+00 E= 2.605657D+00 MO Center= 4.5D-01, -2.6D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.289155 2 C s 359 4.160321 13 C px 416 -2.987568 15 F s 445 2.724434 16 F s 184 -2.417054 7 C s 186 -2.229193 7 C py 449 2.235171 16 F s 420 -2.192426 15 F s 275 2.126689 10 C s 362 -1.891429 13 C s Vector 284 Occ=0.000000D+00 E= 2.617699D+00 MO Center= 2.8D-01, -3.7D-01, 4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.289426 7 C s 271 -4.021950 10 C s 275 -3.203559 10 C s 187 3.031604 7 C pz 358 -2.924069 13 C s 360 2.807474 13 C py 188 2.332934 7 C s 391 2.228082 14 F s 100 2.206737 4 C pz 213 -2.106940 8 F s Vector 285 Occ=0.000000D+00 E= 2.641004D+00 MO Center= 5.4D-01, -6.3D-02, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.161824 7 C s 39 -3.337748 2 C s 273 2.706244 10 C py 271 -2.594276 10 C s 300 2.556052 11 F s 180 -2.124880 7 C s 329 -2.100246 12 F s 359 1.845217 13 C px 449 1.617844 16 F s 360 -1.570774 13 C py Vector 286 Occ=0.000000D+00 E= 2.659579D+00 MO Center= -5.1D-01, 2.1D-01, -5.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.316189 10 C s 100 -3.759013 4 C pz 97 -3.308121 4 C s 39 3.035846 2 C s 126 2.440704 5 F s 184 -2.246447 7 C s 186 -2.169134 7 C py 358 -2.161803 13 C s 272 -1.986307 10 C px 242 1.958265 9 F s Vector 287 Occ=0.000000D+00 E= 2.671818D+00 MO Center= 4.5D-01, -3.6D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.146719 4 C s 271 -7.010104 10 C s 93 -2.486154 4 C s 275 -2.421491 10 C s 101 2.098640 4 C s 272 2.081637 10 C px 416 -1.931263 15 F s 267 1.910568 10 C s 186 1.786614 7 C py 116 -1.455347 4 C dzz Vector 288 Occ=0.000000D+00 E= 2.685784D+00 MO Center= -5.8D-02, -1.9D-02, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 4.026685 7 C py 213 3.178420 8 F s 39 -2.921612 2 C s 242 -2.382900 9 F s 100 2.059177 4 C pz 217 1.909177 8 F s 184 1.823190 7 C s 271 -1.818829 10 C s 35 1.798855 2 C s 201 -1.747735 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699285D+00 MO Center= -6.1D-01, -9.9D-02, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.026463 6 F s 97 2.856928 4 C s 100 2.676630 4 C pz 93 -2.394387 4 C s 184 -2.139047 7 C s 116 -2.070377 4 C dzz 186 -1.919429 7 C py 98 1.679170 4 C px 101 1.556285 4 C s 99 1.471287 4 C py Vector 290 Occ=0.000000D+00 E= 2.722483D+00 MO Center= 3.4D-01, -6.2D-02, -4.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.391666 7 C s 97 -4.207316 4 C s 188 -3.249458 7 C s 358 -3.038583 13 C s 362 2.301805 13 C s 361 2.186161 13 C pz 273 -2.137590 10 C py 300 -1.876620 11 F s 187 1.821906 7 C pz 329 1.789349 12 F s Vector 291 Occ=0.000000D+00 E= 2.735421D+00 MO Center= 2.3D-01, 8.0D-02, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.711916 7 C s 271 -5.624511 10 C s 187 2.969005 7 C pz 97 -2.868709 4 C s 188 -2.647069 7 C s 273 2.436641 10 C py 180 -2.292052 7 C s 126 -2.201394 5 F s 242 2.135527 9 F s 288 2.068434 10 C dyy Vector 292 Occ=0.000000D+00 E= 2.792283D+00 MO Center= -5.6D-01, 3.7D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.715412 4 C s 39 -5.774357 2 C s 101 -4.913976 4 C s 184 -4.413285 7 C s 185 2.829567 7 C px 99 2.470002 4 C py 466 2.411573 17 H s 43 2.237736 2 C s 275 2.090086 10 C s 361 1.921159 13 C pz Vector 293 Occ=0.000000D+00 E= 2.816448D+00 MO Center= -5.7D-01, 4.7D-01, -2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.974458 10 C s 101 5.553463 4 C s 39 5.268708 2 C s 358 -5.055982 13 C s 275 -4.324611 10 C s 267 -2.930896 10 C s 466 -2.902292 17 H s 272 -2.552717 10 C px 43 -2.531725 2 C s 97 -2.471219 4 C s Vector 294 Occ=0.000000D+00 E= 2.827507D+00 MO Center= -7.6D-01, 1.9D-01, -7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.952463 10 C s 101 3.063840 4 C s 39 2.824636 2 C s 466 -2.393358 17 H s 187 -2.022329 7 C pz 57 1.975634 2 C dyz 43 -1.790462 2 C s 242 -1.755246 9 F s 274 -1.704195 10 C pz 202 -1.689976 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.908399D+00 MO Center= 1.0D-01, -1.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.535984 10 C s 271 -4.887383 10 C s 358 4.444705 13 C s 362 -2.872556 13 C s 184 2.442668 7 C s 185 2.441979 7 C px 354 -2.449597 13 C s 466 -2.216680 17 H s 97 2.069300 4 C s 101 -2.072383 4 C s Vector 296 Occ=0.000000D+00 E= 2.938504D+00 MO Center= 1.0D-01, 1.3D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.562020 9 F s 466 -2.381202 17 H s 286 2.297260 10 C dxy 271 -2.153549 10 C s 43 1.934543 2 C s 186 -1.664448 7 C py 416 1.625185 15 F s 187 1.616230 7 C pz 203 -1.480345 7 C dzz 202 1.388869 7 C dyz Vector 297 Occ=0.000000D+00 E= 2.981228D+00 MO Center= -1.4D+00, 4.7D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.441576 4 C s 101 3.430249 4 C s 275 -3.162862 10 C s 43 -2.628079 2 C s 466 -2.575659 17 H s 40 -2.548613 2 C px 358 -2.083611 13 C s 39 -1.986364 2 C s 362 1.996283 13 C s 116 -1.607703 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.998469D+00 MO Center= -7.0D-01, -4.0D-02, -8.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.138326 4 C s 39 -3.546322 2 C s 184 -3.255542 7 C s 99 2.624819 4 C py 112 -2.532017 4 C dxy 213 -2.105310 8 F s 199 -2.055342 7 C dxy 186 -1.966617 7 C py 273 -1.711791 10 C py 333 1.623991 12 F s Vector 299 Occ=0.000000D+00 E= 3.047777D+00 MO Center= -2.6D-02, -2.1D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.222921 7 C s 271 -3.620949 10 C s 272 2.365737 10 C px 186 2.299317 7 C py 113 2.256364 4 C dxz 187 2.194704 7 C pz 200 1.978619 7 C dxz 100 -1.737411 4 C pz 180 -1.724813 7 C s 300 -1.726183 11 F s Vector 300 Occ=0.000000D+00 E= 3.108220D+00 MO Center= 3.0D-01, -1.1D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.132695 4 C s 184 -3.077970 7 C s 188 2.717265 7 C s 43 -2.493938 2 C s 274 -2.022896 10 C pz 213 -1.986544 8 F s 362 -1.845708 13 C s 98 1.581184 4 C px 201 1.583990 7 C dyy 99 -1.484282 4 C py Vector 301 Occ=0.000000D+00 E= 3.128908D+00 MO Center= 2.0D-01, -8.4D-02, 8.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.602393 7 C s 39 3.198360 2 C s 188 -2.538241 7 C s 271 -2.354042 10 C s 287 -1.937933 10 C dxz 373 1.933489 13 C dxy 272 1.737223 10 C px 97 -1.644497 4 C s 275 1.593976 10 C s 300 -1.515893 11 F s Vector 302 Occ=0.000000D+00 E= 3.146485D+00 MO Center= 6.0D-01, -1.8D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.083717 12 F s 273 1.975636 10 C py 376 -1.888391 13 C dyz 288 1.599588 10 C dyy 362 1.373445 13 C s 289 -1.243976 10 C dyz 43 -1.186645 2 C s 333 -1.173444 12 F s 372 1.166850 13 C dxx 100 1.127212 4 C pz Vector 303 Occ=0.000000D+00 E= 3.238005D+00 MO Center= 8.0D-03, -6.5D-02, 1.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.343230 10 C s 188 2.532563 7 C s 329 2.092432 12 F s 126 -1.941394 5 F s 416 1.928613 15 F s 445 1.783877 16 F s 185 -1.753769 7 C px 99 -1.618635 4 C py 267 -1.578123 10 C s 155 -1.561951 6 F s Vector 304 Occ=0.000000D+00 E= 3.308857D+00 MO Center= -5.3D-01, 7.2D-02, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.776423 7 C s 242 -2.075361 9 F s 39 1.975427 2 C s 101 -1.860328 4 C s 97 1.763628 4 C s 275 -1.705209 10 C s 466 1.449974 17 H s 184 -1.401151 7 C s 99 -1.240396 4 C py 186 1.209110 7 C py Vector 305 Occ=0.000000D+00 E= 3.330995D+00 MO Center= -1.3D-01, -2.9D-02, -3.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.133316 11 F s 155 1.082028 6 F s 100 0.935215 4 C pz 272 -0.912216 10 C px 112 -0.875236 4 C dxy 159 0.827153 6 F s 35 -0.795725 2 C s 99 0.794296 4 C py 113 -0.733204 4 C dxz 304 0.713918 11 F s Vector 306 Occ=0.000000D+00 E= 3.348192D+00 MO Center= -1.1D+00, 5.4D-01, -7.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.080789 2 C dyz 38 1.568670 2 C pz 100 1.543928 4 C pz 68 1.521723 3 F s 55 1.298347 2 C dxz 42 1.285722 2 C pz 155 1.221658 6 F s 188 -1.080670 7 C s 362 1.071633 13 C s 10 -1.039482 1 F s Vector 307 Occ=0.000000D+00 E= 3.364698D+00 MO Center= -3.2D-02, 1.0D-01, -8.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.602763 7 C s 101 -2.564067 4 C s 39 2.226734 2 C s 185 1.355728 7 C px 387 -1.357969 14 F s 213 -1.335374 8 F s 41 -1.319041 2 C py 300 -1.305058 11 F s 275 1.251718 10 C s 10 1.221095 1 F s Vector 308 Occ=0.000000D+00 E= 3.385559D+00 MO Center= 1.1D-01, 1.9D-01, 3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.347982 2 C s 101 -2.299307 4 C s 188 2.274447 7 C s 300 -1.800925 11 F s 272 1.608323 10 C px 466 1.361779 17 H s 360 1.276632 13 C py 41 -1.251096 2 C py 275 1.193661 10 C s 35 -1.110100 2 C s Vector 309 Occ=0.000000D+00 E= 3.404315D+00 MO Center= 6.5D-02, -8.8D-02, 6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.445183 10 C s 184 2.181920 7 C s 271 -2.030671 10 C s 359 -1.876712 13 C px 416 1.813768 15 F s 374 -1.554810 13 C dxz 272 1.411571 10 C px 187 1.342247 7 C pz 186 1.247406 7 C py 466 1.118556 17 H s Vector 310 Occ=0.000000D+00 E= 3.427576D+00 MO Center= 8.7D-02, -1.6D-02, 2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.657929 4 C s 358 2.473339 13 C s 39 -2.060594 2 C s 466 -2.007384 17 H s 242 -1.625977 9 F s 35 1.590416 2 C s 387 -1.547412 14 F s 361 -1.497503 13 C pz 374 -1.501864 13 C dxz 53 1.409425 2 C dxx Vector 311 Occ=0.000000D+00 E= 3.456989D+00 MO Center= -6.8D-02, -4.9D-03, 4.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.700453 4 C s 126 -1.664762 5 F s 98 -1.583432 4 C px 213 -1.544746 8 F s 274 -1.531663 10 C pz 116 1.410363 4 C dzz 376 -1.411391 13 C dyz 374 1.386780 13 C dxz 329 -1.328725 12 F s 300 -1.288020 11 F s Vector 312 Occ=0.000000D+00 E= 3.460825D+00 MO Center= -1.3D+00, 6.7D-01, -7.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.574396 17 H s 188 2.508690 7 C s 40 -1.712702 2 C px 97 1.706768 4 C s 55 1.597594 2 C dxz 43 -1.586234 2 C s 98 1.488468 4 C px 41 -1.467805 2 C py 35 1.187451 2 C s 358 1.184068 13 C s Vector 313 Occ=0.000000D+00 E= 3.465217D+00 MO Center= -5.7D-01, 3.8D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.478459 13 C s 275 1.653257 10 C s 188 -1.634038 7 C s 55 1.604190 2 C dxz 376 1.568531 13 C dyz 42 1.402042 2 C pz 100 -1.406128 4 C pz 93 1.334954 4 C s 445 -1.256154 16 F s 155 -1.231359 6 F s Vector 314 Occ=0.000000D+00 E= 3.481722D+00 MO Center= -3.7D-02, 2.9D-02, 4.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.349579 10 C s 373 2.569499 13 C dxy 101 -2.323126 4 C s 445 2.187761 16 F s 155 1.845521 6 F s 115 -1.554681 4 C dyz 360 -1.529505 13 C py 362 -1.425966 13 C s 359 1.341900 13 C px 41 -1.318574 2 C py Vector 315 Occ=0.000000D+00 E= 3.519661D+00 MO Center= 1.1D-01, -1.9D-02, 5.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.164648 7 C s 101 -3.793201 4 C s 376 -2.358621 13 C dyz 273 -1.766204 10 C py 100 -1.717064 4 C pz 113 1.723219 4 C dxz 358 1.672914 13 C s 300 -1.587631 11 F s 184 1.504280 7 C s 155 -1.250131 6 F s Vector 316 Occ=0.000000D+00 E= 3.533974D+00 MO Center= 4.9D-01, -2.3D-01, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.378257 13 C dxz 362 2.056881 13 C s 361 2.028874 13 C pz 275 -1.759830 10 C s 376 1.733103 13 C dyz 267 1.604091 10 C s 360 -1.561697 13 C py 290 1.368870 10 C dzz 274 1.344294 10 C pz 188 -1.215231 7 C s Vector 317 Occ=0.000000D+00 E= 3.559752D+00 MO Center= 4.1D-01, -1.4D-01, 6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.253376 7 C s 358 4.763026 13 C s 275 -4.449052 10 C s 361 -4.297194 13 C pz 274 -3.476199 10 C pz 271 -3.155980 10 C s 101 -2.349082 4 C s 272 1.988403 10 C px 287 1.761199 10 C dxz 377 1.691904 13 C dzz Vector 318 Occ=0.000000D+00 E= 3.575167D+00 MO Center= -1.1D+00, 5.3D-01, -7.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.980846 4 C s 188 -5.381266 7 C s 99 3.465716 4 C py 54 2.951094 2 C dxy 41 2.519230 2 C py 39 -2.441896 2 C s 275 2.264187 10 C s 43 -1.984617 2 C s 187 -1.485067 7 C pz 114 1.360036 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.615625D+00 MO Center= -1.1D-01, -6.9D-02, -4.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.548880 10 C s 185 -3.198859 7 C px 98 -2.658182 4 C px 187 -2.660821 7 C pz 272 -2.394732 10 C px 97 -1.945130 4 C s 111 -1.795669 4 C dxx 100 -1.676093 4 C pz 275 1.644164 10 C s 181 -1.525640 7 C px Vector 320 Occ=0.000000D+00 E= 3.632939D+00 MO Center= 1.1D-01, -2.0D-01, -4.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.722034 2 C s 188 2.549375 7 C s 273 -1.643689 10 C py 272 1.628428 10 C px 112 -1.614638 4 C dxy 185 1.598379 7 C px 329 1.517087 12 F s 200 -1.463424 7 C dxz 274 1.441728 10 C pz 43 -1.431648 2 C s Vector 321 Occ=0.000000D+00 E= 3.661212D+00 MO Center= -1.1D-01, -1.1D-01, -3.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.065928 4 C s 184 -4.491546 7 C s 43 -4.125069 2 C s 98 3.500801 4 C px 188 -2.690112 7 C s 274 -2.630414 10 C pz 186 -2.445895 7 C py 112 2.299154 4 C dxy 287 2.307257 10 C dxz 187 -2.205760 7 C pz Vector 322 Occ=0.000000D+00 E= 3.671887D+00 MO Center= -6.4D-01, 4.6D-01, -4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.608739 2 C s 40 2.855340 2 C px 466 2.428910 17 H s 184 -2.323212 7 C s 101 2.164350 4 C s 36 2.008978 2 C px 329 1.890524 12 F s 10 -1.813012 1 F s 68 -1.773259 3 F s 99 -1.640475 4 C py Vector 323 Occ=0.000000D+00 E= 3.680212D+00 MO Center= -2.9D-01, -1.1D-01, -6.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.548529 7 C s 115 -2.026279 4 C dyz 126 -1.667440 5 F s 274 1.625596 10 C pz 187 1.503764 7 C pz 289 -1.373417 10 C dyz 10 -1.327883 1 F s 466 1.279242 17 H s 199 -1.270570 7 C dxy 358 -1.250583 13 C s Vector 324 Occ=0.000000D+00 E= 3.696922D+00 MO Center= 3.8D-01, -7.2D-02, -1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.795561 4 C s 289 2.783842 10 C dyz 271 -2.584311 10 C s 185 2.097812 7 C px 98 1.671817 4 C px 287 -1.646310 10 C dxz 115 -1.617979 4 C dyz 198 -1.435652 7 C dxx 272 1.383151 10 C px 100 1.325864 4 C pz Vector 325 Occ=0.000000D+00 E= 3.701977D+00 MO Center= -2.4D-01, 3.5D-02, -3.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.697121 4 C s 275 -5.030828 10 C s 43 -3.046994 2 C s 112 2.631064 4 C dxy 115 2.190884 4 C dyz 186 -2.145465 7 C py 286 -1.684841 10 C dxy 185 -1.627168 7 C px 68 -1.619052 3 F s 362 1.473457 13 C s Vector 326 Occ=0.000000D+00 E= 3.721405D+00 MO Center= -2.8D-01, -7.1D-02, -4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.411356 7 C s 113 -3.687002 4 C dxz 184 3.210861 7 C s 202 2.386470 7 C dyz 200 -1.896140 7 C dxz 289 1.606055 10 C dyz 187 1.498774 7 C pz 126 -1.444879 5 F s 286 1.408701 10 C dxy 101 -1.364885 4 C s Vector 327 Occ=0.000000D+00 E= 3.789271D+00 MO Center= 1.6D-01, -1.6D-01, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.575081 7 C s 275 -5.396268 10 C s 199 -2.926744 7 C dxy 198 -2.499263 7 C dxx 290 2.240315 10 C dzz 300 -2.229709 11 F s 112 -2.212185 4 C dxy 329 1.951210 12 F s 115 1.910193 4 C dyz 200 -1.855976 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.825833D+00 MO Center= -4.1D-02, -6.5D-02, -5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.921987 8 F s 242 -3.922176 9 F s 186 3.049520 7 C py 200 -2.630589 7 C dxz 101 -2.237592 4 C s 466 2.200074 17 H s 182 2.118718 7 C py 188 2.018713 7 C s 201 -1.918918 7 C dyy 115 1.893484 4 C dyz Vector 329 Occ=0.000000D+00 E= 3.888162D+00 MO Center= -1.1D-01, 1.0D-03, -4.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.672747 2 C s 466 2.357976 17 H s 40 2.178236 2 C px 358 -2.057268 13 C s 242 1.930352 9 F s 99 -1.762411 4 C py 185 -1.764928 7 C px 274 1.718374 10 C pz 188 -1.702317 7 C s 36 1.692287 2 C px Vector 330 Occ=0.000000D+00 E= 3.947004D+00 MO Center= -6.0D-01, 2.7D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.320754 13 C s 188 -3.090327 7 C s 275 -3.086468 10 C s 43 2.854364 2 C s 416 2.624938 15 F s 466 2.491001 17 H s 155 2.408007 6 F s 445 -2.415699 16 F s 359 -2.263961 13 C px 126 -2.116973 5 F s Vector 331 Occ=0.000000D+00 E= 4.000537D+00 MO Center= -1.2D+00, 1.1D+00, -8.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.143577 3 F s 10 -3.876448 1 F s 275 -3.505857 10 C s 14 2.485653 1 F s 72 -2.402574 3 F s 362 2.216043 13 C s 387 -2.076599 14 F s 329 -2.054450 12 F s 416 1.977843 15 F s 184 -1.930958 7 C s Vector 332 Occ=0.000000D+00 E= 4.033726D+00 MO Center= 9.5D-01, -2.2D-01, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.316873 15 F s 387 -5.308567 14 F s 300 3.464438 11 F s 271 -3.024794 10 C s 101 2.670938 4 C s 360 -2.020158 13 C py 389 -1.853868 14 F py 10 1.788772 1 F s 68 -1.781362 3 F s 356 -1.701671 13 C py Vector 333 Occ=0.000000D+00 E= 4.047553D+00 MO Center= -1.3D+00, 5.2D-01, -5.3D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.124022 16 F s 387 -3.576394 14 F s 68 -2.969062 3 F s 42 -2.628387 2 C pz 271 -2.529292 10 C s 101 2.372266 4 C s 275 2.357081 10 C s 358 2.357009 13 C s 416 -2.332667 15 F s 10 2.096411 1 F s Vector 334 Occ=0.000000D+00 E= 4.049355D+00 MO Center= -9.3D-01, 3.1D-01, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.796491 16 F s 387 -3.646830 14 F s 10 -3.135083 1 F s 42 2.317640 2 C pz 416 -1.874037 15 F s 97 -1.564464 4 C s 43 -1.450987 2 C s 184 1.262567 7 C s 356 -1.258707 13 C py 39 1.165346 2 C s Vector 335 Occ=0.000000D+00 E= 4.096033D+00 MO Center= -6.4D-01, -2.2D-01, -7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.313103 10 C s 155 4.911770 6 F s 213 3.982919 8 F s 362 3.816778 13 C s 97 -3.375437 4 C s 126 -3.153989 5 F s 188 2.914892 7 C s 242 -2.777498 9 F s 329 -2.586966 12 F s 68 -2.324500 3 F s Vector 336 Occ=0.000000D+00 E= 4.121478D+00 MO Center= -4.1D-01, 3.7D-01, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.335472 4 C s 188 -5.735555 7 C s 275 4.662730 10 C s 242 -4.479268 9 F s 43 -4.103982 2 C s 126 4.016330 5 F s 68 -3.258440 3 F s 10 -3.242001 1 F s 97 -3.219996 4 C s 329 2.972497 12 F s Vector 337 Occ=0.000000D+00 E= 4.128912D+00 MO Center= -1.5D+00, 4.7D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.114782 2 C s 184 3.685997 7 C s 97 -1.991304 4 C s 199 -1.846529 7 C dxy 155 -1.722975 6 F s 387 -1.682271 14 F s 35 -1.598762 2 C s 101 1.605991 4 C s 53 -1.577082 2 C dxx 112 -1.453562 4 C dxy Vector 338 Occ=0.000000D+00 E= 4.148092D+00 MO Center= 7.5D-01, -2.1D-01, 6.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.683370 11 F s 188 4.545370 7 C s 416 4.053071 15 F s 358 -4.024586 13 C s 275 -3.815318 10 C s 271 3.579346 10 C s 213 2.929586 8 F s 445 2.795984 16 F s 155 -2.738359 6 F s 362 2.352163 13 C s Vector 339 Occ=0.000000D+00 E= 4.198402D+00 MO Center= 2.8D-01, -2.6D-01, -5.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.366186 4 C s 300 -5.842152 11 F s 155 5.384066 6 F s 387 -3.967763 14 F s 275 -3.432417 10 C s 329 2.784007 12 F s 68 2.527661 3 F s 272 2.331241 10 C px 100 2.197985 4 C pz 43 -2.098221 2 C s Vector 340 Occ=0.000000D+00 E= 4.219492D+00 MO Center= 4.1D-01, -2.8D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.586930 8 F s 242 -4.185382 9 F s 358 3.974437 13 C s 445 -3.540494 16 F s 387 -2.919502 14 F s 97 2.757403 4 C s 43 2.582113 2 C s 10 2.452428 1 F s 155 -2.391762 6 F s 416 -1.993428 15 F s Vector 341 Occ=0.000000D+00 E= 4.245223D+00 MO Center= 4.0D-01, 3.5D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.106555 10 C s 329 -4.858996 12 F s 68 -4.199063 3 F s 39 3.775293 2 C s 10 -3.700947 1 F s 300 -3.458695 11 F s 213 -2.990204 8 F s 362 2.736663 13 C s 155 -2.513759 6 F s 275 -2.419932 10 C s Vector 342 Occ=0.000000D+00 E= 4.276308D+00 MO Center= 2.5D-01, -9.0D-02, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.131947 7 C s 101 -3.557992 4 C s 445 3.530116 16 F s 213 -2.916453 8 F s 188 2.543508 7 C s 362 2.388694 13 C s 275 -2.370808 10 C s 387 2.350140 14 F s 68 1.870660 3 F s 43 1.845140 2 C s Vector 343 Occ=0.000000D+00 E= 4.289067D+00 MO Center= -4.3D-02, -2.7D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.891719 4 C s 184 -4.331835 7 C s 329 3.051643 12 F s 97 3.000045 4 C s 43 -2.957394 2 C s 188 -2.770836 7 C s 271 -1.990164 10 C s 126 -1.840816 5 F s 242 1.807188 9 F s 10 -1.795234 1 F s Vector 344 Occ=0.000000D+00 E= 4.306787D+00 MO Center= -4.4D-01, -4.1D-01, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.344264 4 C s 126 7.235704 5 F s 97 -6.265212 4 C s 329 -4.528154 12 F s 271 4.409429 10 C s 43 -4.267252 2 C s 155 3.959390 6 F s 213 3.564955 8 F s 184 -3.458975 7 C s 275 -2.774963 10 C s Vector 345 Occ=0.000000D+00 E= 4.323594D+00 MO Center= 5.7D-01, 4.3D-02, -3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.256233 7 C s 184 7.578941 7 C s 242 -6.648692 9 F s 275 -3.660679 10 C s 43 3.099993 2 C s 101 2.948387 4 C s 213 -2.735565 8 F s 362 2.638602 13 C s 329 -2.564632 12 F s 300 -2.489476 11 F s Vector 346 Occ=0.000000D+00 E= 4.325878D+00 MO Center= -5.8D-01, 3.8D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -12.704323 10 C s 188 12.412487 7 C s 101 -4.776988 4 C s 362 4.135905 13 C s 445 -3.188787 16 F s 10 -2.860870 1 F s 184 -2.370353 7 C s 276 2.185958 10 C px 191 2.115120 7 C pz 449 1.901583 16 F s Vector 347 Occ=0.000000D+00 E= 4.359770D+00 MO Center= -1.9D-01, -4.0D-02, -5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.144922 4 C s 275 -10.880594 10 C s 43 -7.900422 2 C s 362 7.833216 13 C s 188 -6.601180 7 C s 300 -3.552158 11 F s 155 3.354602 6 F s 126 2.979729 5 F s 103 2.839459 4 C py 159 -2.547294 6 F s Vector 348 Occ=0.000000D+00 E= 4.370021D+00 MO Center= 8.0D-01, -6.9D-01, -5.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.842800 7 C s 275 -16.506599 10 C s 101 -7.822656 4 C s 213 4.670143 8 F s 362 3.504348 13 C s 191 3.278028 7 C pz 217 -3.191311 8 F s 242 2.943116 9 F s 276 2.397405 10 C px 246 -2.327423 9 F s Vector 349 Occ=0.000000D+00 E= 4.378464D+00 MO Center= 3.6D-01, -1.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.934457 13 C s 188 -4.427948 7 C s 213 3.130379 8 F s 242 -3.128043 9 F s 184 -2.902896 7 C s 445 2.647764 16 F s 449 -2.354451 16 F s 97 2.245525 4 C s 246 2.099787 9 F s 300 2.050067 11 F s Vector 350 Occ=0.000000D+00 E= 4.402777D+00 MO Center= -6.0D-02, -7.0D-02, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.127655 10 C s 362 -4.865823 13 C s 188 4.103911 7 C s 242 -3.416056 9 F s 43 -3.307388 2 C s 358 -2.934288 13 C s 97 2.663719 4 C s 184 2.612971 7 C s 217 -2.527018 8 F s 126 -2.056455 5 F s Vector 351 Occ=0.000000D+00 E= 4.421794D+00 MO Center= -2.2D-01, 3.2D-01, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.296436 4 C s 275 -6.940473 10 C s 43 -5.226586 2 C s 97 3.668859 4 C s 329 -3.560959 12 F s 213 -2.527834 8 F s 362 2.462491 13 C s 39 -2.372771 2 C s 126 2.039476 5 F s 155 -1.987546 6 F s Vector 352 Occ=0.000000D+00 E= 4.429017D+00 MO Center= -4.0D-01, 4.2D-02, -5.1D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.790087 4 C s 275 6.169830 10 C s 126 5.442949 5 F s 43 -5.027409 2 C s 362 -4.597186 13 C s 329 4.324002 12 F s 130 -3.784119 5 F s 333 -3.590313 12 F s 184 -2.834163 7 C s 242 2.298006 9 F s Vector 353 Occ=0.000000D+00 E= 4.475461D+00 MO Center= -2.7D-01, 1.2D-02, -6.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.134062 2 C s 97 2.034801 4 C s 184 -1.994983 7 C s 213 1.947529 8 F s 101 -1.890942 4 C s 358 -1.746359 13 C s 181 -1.664666 7 C px 39 1.576965 2 C s 94 -1.562043 4 C px 362 -1.419184 13 C s Vector 354 Occ=0.000000D+00 E= 4.861028D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.558722 4 C s 43 -5.665920 2 C s 188 -2.185890 7 C s 184 1.564917 7 C s 275 -1.525746 10 C s 36 -1.421968 2 C px 103 1.393702 4 C py 467 1.345279 17 H s 469 -1.207618 17 H px 97 -1.062669 4 C s Vector 355 Occ=0.000000D+00 E= 6.285657D+00 MO Center= 1.2D+00, -6.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.785095 7 C s 101 -3.048886 4 C s 278 1.817333 10 C pz 43 1.690288 2 C s 362 -1.650554 13 C s 271 1.025065 10 C s 190 0.942726 7 C py 275 -0.900749 10 C s 103 -0.786440 4 C py 384 0.784591 14 F px Vector 356 Occ=0.000000D+00 E= 6.316266D+00 MO Center= 4.3D-01, 1.5D-01, 1.1D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.998737 4 C s 97 1.628427 4 C s 275 -1.283611 10 C s 43 -1.251067 2 C s 414 0.992436 15 F py 410 -0.794821 15 F py 418 -0.701929 15 F py 189 0.657046 7 C px 39 -0.546150 2 C s 443 -0.538503 16 F py Vector 357 Occ=0.000000D+00 E= 6.322889D+00 MO Center= 2.6D-01, 1.9D-01, -4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.959906 13 C s 101 -0.728580 4 C s 189 -0.722822 7 C px 275 -0.710862 10 C s 43 0.694777 2 C s 242 -0.674599 9 F s 65 0.656132 3 F px 186 0.653362 7 C py 273 -0.655405 10 C py 213 0.648243 8 F s Vector 358 Occ=0.000000D+00 E= 6.327713D+00 MO Center= -3.6D-01, 5.6D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.679930 7 C s 43 -3.050913 2 C s 39 -2.603690 2 C s 362 -1.135677 13 C s 102 -1.083626 4 C px 103 1.076489 4 C py 14 0.838359 1 F s 35 0.758809 2 C s 45 0.747751 2 C py 278 0.712115 10 C pz Vector 359 Occ=0.000000D+00 E= 6.338822D+00 MO Center= -1.3D-01, -3.3D-01, 8.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.593324 13 C s 188 -1.556817 7 C s 43 1.440650 2 C s 184 1.076336 7 C s 275 -1.024400 10 C s 97 1.013509 4 C s 101 -0.984710 4 C s 39 -0.890100 2 C s 360 0.866428 13 C py 386 -0.700115 14 F pz Vector 360 Occ=0.000000D+00 E= 6.344440D+00 MO Center= 1.1D-01, 3.2D-01, 3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.963717 7 C s 39 -2.446801 2 C s 101 -2.437871 4 C s 275 -2.440024 10 C s 43 -1.396053 2 C s 102 -1.378733 4 C px 97 0.922022 4 C s 278 0.788743 10 C pz 276 0.714762 10 C px 35 0.663551 2 C s Vector 361 Occ=0.000000D+00 E= 6.352657D+00 MO Center= 4.2D-02, 1.2D-01, 9.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.982897 10 C s 362 -3.380826 13 C s 101 2.585650 4 C s 358 -2.289170 13 C s 188 -2.171556 7 C s 43 -1.577196 2 C s 184 1.567204 7 C s 39 -0.983336 2 C s 449 0.983533 16 F s 391 0.956562 14 F s Vector 362 Occ=0.000000D+00 E= 6.365764D+00 MO Center= -8.5D-01, -2.2D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.793897 10 C s 101 -2.987335 4 C s 189 -2.664696 7 C px 278 -1.655229 10 C pz 97 1.592388 4 C s 191 -1.539777 7 C pz 39 -1.324258 2 C s 102 -1.267521 4 C px 43 -1.222557 2 C s 188 -1.208338 7 C s Vector 363 Occ=0.000000D+00 E= 6.384895D+00 MO Center= -8.2D-02, 4.8D-02, 3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.497767 4 C s 188 -3.668510 7 C s 358 1.515433 13 C s 102 1.388818 4 C px 43 -1.293884 2 C s 275 1.206984 10 C s 189 1.200609 7 C px 97 -1.187150 4 C s 362 -1.063805 13 C s 184 1.054840 7 C s Vector 364 Occ=0.000000D+00 E= 6.392069D+00 MO Center= 6.1D-01, -2.4D-01, 4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.395843 10 C s 362 -2.454666 13 C s 188 -1.904937 7 C s 358 -1.415745 13 C s 101 -0.948032 4 C s 359 -0.869891 13 C px 391 0.839880 14 F s 39 0.804515 2 C s 191 -0.762723 7 C pz 97 -0.753846 4 C s Vector 365 Occ=0.000000D+00 E= 6.403432D+00 MO Center= -1.1D-01, 3.9D-01, 3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.794209 4 C s 188 -2.248619 7 C s 189 1.413656 7 C px 275 -1.229973 10 C s 102 1.044798 4 C px 358 -0.946068 13 C s 362 -0.891855 13 C s 43 -0.824805 2 C s 14 -0.814898 1 F s 97 -0.812591 4 C s Vector 366 Occ=0.000000D+00 E= 6.404793D+00 MO Center= 2.7D-01, 3.0D-01, 7.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.329202 13 C s 188 -2.095690 7 C s 275 2.042758 10 C s 101 1.611668 4 C s 39 1.457552 2 C s 43 -1.105247 2 C s 278 -0.972240 10 C pz 271 -0.911404 10 C s 103 0.718742 4 C py 189 -0.696565 7 C px Vector 367 Occ=0.000000D+00 E= 6.407934D+00 MO Center= 1.7D-01, 7.6D-02, -6.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.657153 13 C s 275 2.335069 10 C s 271 -2.030946 10 C s 188 -1.872488 7 C s 184 1.198049 7 C s 391 -1.066014 14 F s 101 0.904045 4 C s 43 -0.836810 2 C s 272 0.836509 10 C px 354 -0.765020 13 C s Vector 368 Occ=0.000000D+00 E= 6.418464D+00 MO Center= -1.6D-01, -1.8D-02, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.992003 4 C s 188 -3.656358 7 C s 275 3.233242 10 C s 43 -1.504317 2 C s 362 -1.358366 13 C s 102 1.277322 4 C px 271 -1.234123 10 C s 358 1.223485 13 C s 273 -1.009661 10 C py 184 -0.992258 7 C s Vector 369 Occ=0.000000D+00 E= 6.423496D+00 MO Center= -3.1D-01, -5.3D-01, -6.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.459284 4 C s 102 1.063768 4 C px 278 1.050509 10 C pz 362 -1.016417 13 C s 98 -0.940827 4 C px 189 0.931196 7 C px 130 -0.875188 5 F s 99 -0.799297 4 C py 275 -0.786030 10 C s 152 -0.779433 6 F px Vector 370 Occ=0.000000D+00 E= 6.433436D+00 MO Center= 2.1D-01, -2.4D-01, -3.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.837865 7 C s 184 -2.153027 7 C s 43 -1.539996 2 C s 362 -1.448465 13 C s 101 1.367747 4 C s 130 -1.262425 5 F s 100 1.147415 4 C pz 333 -1.148911 12 F s 273 1.001514 10 C py 191 0.911073 7 C pz Vector 371 Occ=0.000000D+00 E= 6.443347D+00 MO Center= 6.2D-01, 3.3D-01, 2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.335333 4 C s 43 -2.971663 2 C s 358 2.354536 13 C s 97 -2.215325 4 C s 188 -2.066842 7 C s 275 1.699671 10 C s 333 -1.278920 12 F s 278 -1.149687 10 C pz 362 1.135638 13 C s 103 0.965966 4 C py Vector 372 Occ=0.000000D+00 E= 6.453970D+00 MO Center= 2.6D-01, -7.0D-01, -2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.184683 10 C s 188 -2.584332 7 C s 271 -2.516856 10 C s 362 -2.461547 13 C s 187 1.405888 7 C pz 246 1.096960 9 F s 217 0.944305 8 F s 185 -0.904969 7 C px 186 0.879989 7 C py 272 0.865238 10 C px Vector 373 Occ=0.000000D+00 E= 6.463704D+00 MO Center= 4.8D-01, 1.1D-01, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.157976 13 C s 275 3.151534 10 C s 272 1.779180 10 C px 101 -1.643816 4 C s 39 -1.457839 2 C s 188 -1.122825 7 C s 271 -1.045979 10 C s 184 1.039553 7 C s 304 -1.037620 11 F s 186 0.979501 7 C py Vector 374 Occ=0.000000D+00 E= 6.506666D+00 MO Center= -9.2D-01, 2.7D-01, 4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.025412 4 C s 188 -7.045173 7 C s 184 3.313608 7 C s 275 3.007008 10 C s 39 2.209429 2 C s 43 -1.888815 2 C s 271 -1.640782 10 C s 99 -1.272687 4 C py 189 1.161801 7 C px 445 1.032848 16 F s Vector 375 Occ=0.000000D+00 E= 6.518683D+00 MO Center= 5.6D-01, 5.5D-01, 7.1D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.218226 7 C s 97 3.044602 4 C s 275 -3.013469 10 C s 271 2.508939 10 C s 101 2.307440 4 C s 130 -1.746951 5 F s 43 -1.597010 2 C s 217 -1.278323 8 F s 186 -1.246456 7 C py 159 -1.230261 6 F s Vector 376 Occ=0.000000D+00 E= 6.527330D+00 MO Center= 1.3D-01, -5.2D-01, -9.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.320922 4 C s 188 1.792364 7 C s 185 1.591931 7 C px 362 -1.544952 13 C s 304 -1.350064 11 F s 130 -1.329983 5 F s 275 1.210145 10 C s 246 -1.128792 9 F s 271 1.116528 10 C s 272 0.940317 10 C px Vector 377 Occ=0.000000D+00 E= 6.550689D+00 MO Center= 3.7D-01, -2.6D-01, -6.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.918254 10 C s 362 -5.682755 13 C s 188 3.789794 7 C s 184 2.567730 7 C s 43 -2.407829 2 C s 97 2.246685 4 C s 101 2.230405 4 C s 217 -2.090797 8 F s 246 -1.920351 9 F s 278 1.819516 10 C pz Vector 378 Occ=0.000000D+00 E= 6.570164D+00 MO Center= -2.0D-01, 1.6D-02, -3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.264519 10 C s 184 3.874271 7 C s 97 -3.429229 4 C s 101 -3.338925 4 C s 271 3.225220 10 C s 362 -2.907827 13 C s 39 -1.981136 2 C s 358 -1.738707 13 C s 188 1.677567 7 C s 189 -1.353697 7 C px Vector 379 Occ=0.000000D+00 E= 6.579622D+00 MO Center= -5.8D-01, -6.4D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.510188 10 C s 97 -2.252554 4 C s 43 -1.972880 2 C s 387 -1.727385 14 F s 358 1.683392 13 C s 272 1.473118 10 C px 213 -1.387479 8 F s 100 1.355272 4 C pz 184 1.331468 7 C s 186 -1.335740 7 C py Vector 380 Occ=0.000000D+00 E= 6.581837D+00 MO Center= 1.0D+00, -1.8D-01, -4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.879739 7 C s 275 -8.893874 10 C s 101 -4.084177 4 C s 271 -4.016030 10 C s 184 3.978529 7 C s 362 3.114201 13 C s 333 1.425738 12 F s 97 -1.295642 4 C s 191 1.167444 7 C pz 304 1.162139 11 F s Vector 381 Occ=0.000000D+00 E= 6.619924D+00 MO Center= -1.2D+00, 1.0D+00, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.051063 4 C s 43 -5.531969 2 C s 39 -4.801840 2 C s 97 3.640727 4 C s 184 1.545244 7 C s 271 -1.540661 10 C s 103 1.482583 4 C py 358 1.397752 13 C s 246 -1.204960 9 F s 275 -1.174553 10 C s Vector 382 Occ=0.000000D+00 E= 6.741419D+00 MO Center= -1.3D+00, 1.2D+00, -6.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.222589 7 C s 275 -2.208107 10 C s 101 1.578460 4 C s 271 -1.571307 10 C s 97 1.503976 4 C s 184 1.305021 7 C s 43 -1.200090 2 C s 9 1.001722 1 F pz 39 -0.972195 2 C s 5 -0.743561 1 F pz Vector 383 Occ=0.000000D+00 E= 6.772855D+00 MO Center= 7.8D-01, -5.3D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.331910 4 C s 101 1.173491 4 C s 385 -1.057152 14 F py 188 -0.861148 7 C s 381 0.782853 14 F py 360 0.753430 13 C py 273 -0.683446 10 C py 327 0.648954 12 F py 391 0.636499 14 F s 356 -0.612046 13 C py Vector 384 Occ=0.000000D+00 E= 6.809385D+00 MO Center= 3.0D-01, -2.5D-01, 3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.295349 7 C s 362 -0.828556 13 C s 185 -0.727261 7 C px 442 -0.728953 16 F px 188 0.715570 7 C s 100 0.676726 4 C pz 275 0.626921 10 C s 290 0.600793 10 C dzz 358 -0.603555 13 C s 297 -0.585232 11 F px Vector 385 Occ=0.000000D+00 E= 6.833214D+00 MO Center= 3.9D-02, -2.4D-01, 9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.686639 7 C s 184 1.654627 7 C s 101 -1.464546 4 C s 271 1.183423 10 C s 97 -0.968696 4 C s 442 -0.866442 16 F px 358 -0.824069 13 C s 187 0.807518 7 C pz 186 -0.800302 7 C py 213 -0.742885 8 F s Vector 386 Occ=0.000000D+00 E= 6.888686D+00 MO Center= 1.2D-01, -1.0D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.555642 7 C s 101 -2.852203 4 C s 275 -2.122128 10 C s 184 1.397991 7 C s 43 0.964083 2 C s 115 -0.823922 4 C dyz 186 0.695307 7 C py 202 0.687364 7 C dyz 190 0.681212 7 C py 297 -0.674771 11 F px Vector 387 Occ=0.000000D+00 E= 6.940362D+00 MO Center= 6.9D-01, -3.9D-01, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.133398 10 C s 358 1.051550 13 C s 362 -0.943761 13 C s 188 -0.895015 7 C s 39 -0.883420 2 C s 211 -0.885270 8 F py 97 -0.805030 4 C s 288 -0.753451 10 C dyy 327 -0.747656 12 F py 99 -0.684714 4 C py Vector 388 Occ=0.000000D+00 E= 8.666944D+00 MO Center= 8.2D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.915345 13 C s 271 -9.748079 10 C s 354 3.325185 13 C s 372 -3.134429 13 C dxx 375 -3.110144 13 C dyy 377 -3.069424 13 C dzz 366 -2.544887 13 C dxx 369 -2.548406 13 C dyy 371 -2.504029 13 C dzz 184 2.263260 7 C s Vector 389 Occ=0.000000D+00 E= 8.677327D+00 MO Center= 1.7D-02, -3.1D-01, -5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.443751 7 C s 97 -8.557302 4 C s 271 -4.935173 10 C s 358 -3.182788 13 C s 180 2.865391 7 C s 203 -2.803940 7 C dzz 198 -2.785325 7 C dxx 201 -2.766939 7 C dyy 39 2.278261 2 C s 195 -2.253821 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700362D+00 MO Center= -1.2D+00, 6.6D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.679337 2 C s 97 -6.477858 4 C s 271 4.432280 10 C s 184 -3.969485 7 C s 35 3.427948 2 C s 53 -3.036287 2 C dxx 58 -2.890847 2 C dzz 56 -2.873802 2 C dyy 101 -2.571520 4 C s 47 -2.504440 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.723675D+00 MO Center= -6.2D-01, 2.2D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.100927 4 C s 39 5.068112 2 C s 271 -5.013491 10 C s 358 -3.940668 13 C s 35 3.145214 2 C s 93 2.830915 4 C s 114 -2.168788 4 C dyy 101 -2.152159 4 C s 116 -2.148235 4 C dzz 267 -2.094856 10 C s Vector 392 Occ=0.000000D+00 E= 8.771626D+00 MO Center= 3.1D-01, -1.8D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.943398 7 C s 271 6.301239 10 C s 97 3.748588 4 C s 180 3.286419 7 C s 267 3.105072 10 C s 93 2.484787 4 C s 198 -1.979435 7 C dxx 192 -1.966039 7 C dxx 203 -1.969316 7 C dzz 197 -1.949607 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984525D+00 MO Center= 3.1D-01, -3.8D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.676317 4 C s 188 -1.293286 7 C s 271 1.280370 10 C s 184 -1.167586 7 C s 275 1.012282 10 C s 39 -0.999121 2 C s 101 0.980025 4 C s 397 -0.947772 14 F dxz 457 0.832235 16 F dyz 428 -0.520542 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993674D+00 MO Center= 7.3D-01, -6.3D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.140321 10 C s 97 0.829540 4 C s 428 -0.767717 15 F dyz 188 0.694666 7 C s 184 -0.642227 7 C s 39 -0.628868 2 C s 395 0.568344 14 F dxx 400 -0.538043 14 F dzz 339 -0.457968 12 F dxz 358 -0.456396 13 C s Vector 395 Occ=0.000000D+00 E= 9.007472D+00 MO Center= 5.3D-01, 1.2D-01, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.286819 2 C s 188 -1.291072 7 C s 184 -0.961073 7 C s 358 -0.927800 13 C s 425 0.813312 15 F dxy 457 0.690532 16 F dyz 454 0.637941 16 F dxy 14 -0.573371 1 F s 101 0.562666 4 C s 426 -0.533147 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.009554D+00 MO Center= -5.9D-01, -5.1D-01, -7.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -0.847773 4 C s 39 0.777692 2 C s 188 0.755516 7 C s 136 0.685453 5 F dxz 138 -0.602729 5 F dyz 167 -0.550414 6 F dyz 187 0.535407 7 C pz 251 0.535222 9 F dxy 184 0.532486 7 C s 101 -0.511844 4 C s Vector 397 Occ=0.000000D+00 E= 9.011920D+00 MO Center= -3.8D-01, 4.7D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.144695 13 C s 271 -0.775143 10 C s 78 -0.750754 3 F dxz 97 0.538001 4 C s 457 -0.532055 16 F dyz 20 -0.510679 1 F dxz 312 -0.432144 11 F dyz 362 0.426399 13 C s 339 0.417743 12 F dxz 164 -0.396581 6 F dxy Vector 398 Occ=0.000000D+00 E= 9.021835D+00 MO Center= 1.1D+00, 1.6D-01, -1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.303897 13 C s 97 1.263610 4 C s 39 1.166199 2 C s 312 -1.093099 11 F dyz 188 1.005919 7 C s 362 -0.934441 13 C s 275 0.908940 10 C s 339 0.903112 12 F dxz 43 -0.580428 2 C s 130 -0.540124 5 F s Vector 399 Occ=0.000000D+00 E= 9.022600D+00 MO Center= 2.3D-01, -1.4D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.734406 9 F dxy 188 -0.729579 7 C s 101 0.680400 4 C s 223 0.659492 8 F dxz 275 0.569799 10 C s 78 -0.490107 3 F dxz 126 0.460701 5 F s 39 0.448666 2 C s 43 -0.426999 2 C s 100 -0.422941 4 C pz Vector 400 Occ=0.000000D+00 E= 9.024877D+00 MO Center= 2.2D-01, -4.1D-01, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.033939 13 C s 164 -0.621189 6 F dxy 223 -0.537477 8 F dxz 97 -0.521413 4 C s 165 0.506028 6 F dxz 101 0.498008 4 C s 184 -0.482224 7 C s 35 -0.461220 2 C s 135 0.416349 5 F dxy 426 -0.367993 15 F dxz Vector 401 Occ=0.000000D+00 E= 9.067303D+00 MO Center= -2.1D-02, 4.8D-01, -4.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.655004 2 C s 271 -0.587747 10 C s 362 -0.571194 13 C s 101 0.533363 4 C s 80 -0.527904 3 F dyz 275 0.489140 10 C s 72 -0.466625 3 F s 164 -0.432855 6 F dxy 342 -0.432961 12 F dzz 337 0.430715 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.083750D+00 MO Center= 4.7D-02, -3.3D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.149234 13 C s 275 0.923867 10 C s 251 -0.531309 9 F dxy 135 0.513855 5 F dxy 271 -0.502927 10 C s 223 0.459522 8 F dxz 39 -0.448871 2 C s 329 0.432514 12 F s 362 -0.429791 13 C s 164 -0.411781 6 F dxy Vector 403 Occ=0.000000D+00 E= 9.086693D+00 MO Center= -7.1D-01, 8.4D-01, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.323267 10 C s 271 1.235365 10 C s 77 0.870559 3 F dxy 43 -0.788540 2 C s 101 0.779202 4 C s 362 -0.741847 13 C s 19 -0.660280 1 F dxy 80 0.628883 3 F dyz 246 -0.582837 9 F s 184 0.517096 7 C s Vector 404 Occ=0.000000D+00 E= 9.097557D+00 MO Center= 3.3D-01, -6.2D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.942744 14 F dxy 397 0.756419 14 F dxz 425 -0.591312 15 F dxy 358 -0.515050 13 C s 402 -0.478840 14 F dxy 180 0.436016 7 C s 428 -0.435230 15 F dyz 456 0.436838 16 F dyy 271 0.431685 10 C s 164 0.429512 6 F dxy Vector 405 Occ=0.000000D+00 E= 9.106626D+00 MO Center= 3.3D-01, 2.4D-02, 9.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.320748 7 C s 39 -0.921254 2 C s 275 0.756911 10 C s 180 0.736137 7 C s 101 -0.729156 4 C s 455 0.649799 16 F dxz 362 -0.606882 13 C s 397 0.606791 14 F dxz 271 0.535679 10 C s 339 -0.529024 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.114907D+00 MO Center= -5.1D-01, 2.4D-01, -7.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.194513 13 C s 184 0.678682 7 C s 275 -0.629094 10 C s 97 -0.604378 4 C s 19 0.600163 1 F dxy 333 -0.558592 12 F s 180 -0.510724 7 C s 185 -0.459944 7 C px 360 0.439103 13 C py 466 0.440601 17 H s Vector 407 Occ=0.000000D+00 E= 9.119657D+00 MO Center= -6.6D-01, 4.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.363986 4 C s 19 -1.061875 1 F dxy 358 -1.015061 13 C s 275 0.773925 10 C s 362 -0.762868 13 C s 271 0.719177 10 C s 164 -0.695596 6 F dxy 77 -0.573533 3 F dxy 25 0.553993 1 F dxy 180 0.520935 7 C s Vector 408 Occ=0.000000D+00 E= 9.125894D+00 MO Center= 3.7D-01, -9.1D-02, 8.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.918732 13 C s 101 1.819127 4 C s 271 1.336158 10 C s 43 -0.787452 2 C s 354 0.736299 13 C s 362 -0.640774 13 C s 217 -0.551593 8 F s 361 0.539531 13 C pz 93 0.499412 4 C s 391 0.490548 14 F s Vector 409 Occ=0.000000D+00 E= 9.134541D+00 MO Center= -3.2D-01, -2.0D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.297370 10 C s 101 0.867849 4 C s 97 -0.725706 4 C s 43 -0.675168 2 C s 338 -0.662890 12 F dxy 362 -0.653680 13 C s 39 -0.621536 2 C s 100 -0.595062 4 C pz 358 0.550665 13 C s 223 -0.532722 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140255D+00 MO Center= 7.2D-01, 1.4D-01, -6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.391857 10 C s 43 0.996451 2 C s 97 -0.951510 4 C s 39 0.941146 2 C s 101 -0.820909 4 C s 251 0.733972 9 F dxy 309 -0.674238 11 F dxy 362 -0.623431 13 C s 186 -0.613650 7 C py 252 0.615334 9 F dxz Vector 411 Occ=0.000000D+00 E= 9.147384D+00 MO Center= 3.0D-01, 2.0D-02, -1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.353346 4 C s 93 -0.724010 4 C s 43 -0.639725 2 C s 358 0.634695 13 C s 188 0.596568 7 C s 304 0.554777 11 F s 254 -0.501814 9 F dyz 184 -0.478665 7 C s 339 -0.470969 12 F dxz 77 -0.455078 3 F dxy Vector 412 Occ=0.000000D+00 E= 9.149160D+00 MO Center= -2.7D-01, -2.4D-03, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.821397 4 C s 354 0.704188 13 C s 184 0.688688 7 C s 271 0.657979 10 C s 35 0.639215 2 C s 358 -0.626518 13 C s 164 0.621959 6 F dxy 77 -0.562285 3 F dxy 39 -0.549402 2 C s 188 -0.494513 7 C s Vector 413 Occ=0.000000D+00 E= 9.164599D+00 MO Center= -3.5D-01, 8.0D-01, -4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.359183 4 C s 39 -1.027474 2 C s 358 0.992547 13 C s 97 0.844130 4 C s 338 -0.652814 12 F dxy 42 -0.627395 2 C pz 188 -0.600560 7 C s 81 -0.486649 3 F dzz 19 -0.458615 1 F dxy 272 0.446423 10 C px Vector 414 Occ=0.000000D+00 E= 9.170402D+00 MO Center= 3.4D-01, -1.9D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.316892 10 C s 267 -1.135682 10 C s 275 1.007181 10 C s 39 0.540052 2 C s 101 -0.534016 4 C s 304 -0.523806 11 F s 333 -0.503271 12 F s 428 -0.486688 15 F dyz 339 0.478509 12 F dxz 458 0.465896 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.179966D+00 MO Center= -1.9D-01, -2.1D-02, -5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.012788 7 C s 271 -1.721648 10 C s 180 -1.325046 7 C s 97 -1.291406 4 C s 101 1.028562 4 C s 201 -0.855527 7 C dyy 275 0.813619 10 C s 203 -0.798313 7 C dzz 43 -0.737080 2 C s 198 -0.702101 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.188224D+00 MO Center= -6.6D-02, 1.4D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.273819 7 C s 271 -1.796589 10 C s 272 0.980331 10 C px 180 -0.888490 7 C s 100 0.768976 4 C pz 39 -0.696946 2 C s 273 -0.685145 10 C py 338 -0.686169 12 F dxy 97 -0.594525 4 C s 309 0.544454 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.217119D+00 MO Center= -1.8D-02, -4.0D-01, -5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.972909 10 C s 39 1.939685 2 C s 358 -1.301226 13 C s 186 -0.894318 7 C py 35 -0.796134 2 C s 242 0.766235 9 F s 187 0.691417 7 C pz 267 0.685675 10 C s 213 -0.682225 8 F s 135 -0.605148 5 F dxy Vector 418 Occ=0.000000D+00 E= 9.220779D+00 MO Center= 5.2D-01, -4.3D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.706560 10 C s 188 1.992936 7 C s 358 -1.871864 13 C s 97 1.498710 4 C s 275 -1.095439 10 C s 223 0.936745 8 F dxz 267 -0.915894 10 C s 100 -0.741560 4 C pz 300 -0.735191 11 F s 155 -0.686285 6 F s Vector 419 Occ=0.000000D+00 E= 9.226547D+00 MO Center= -2.1D-01, 6.0D-03, -4.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.372850 4 C s 271 -1.587916 10 C s 184 -1.272897 7 C s 93 -1.228843 4 C s 101 -1.222411 4 C s 188 0.949070 7 C s 185 0.742762 7 C px 267 0.718114 10 C s 111 -0.619187 4 C dxx 98 0.570190 4 C px Vector 420 Occ=0.000000D+00 E= 9.240497D+00 MO Center= 7.1D-01, -3.3D-01, 1.8D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.232322 10 C s 97 1.154295 4 C s 359 -0.892637 13 C px 184 -0.845813 7 C s 101 0.801456 4 C s 457 0.723739 16 F dyz 43 -0.707935 2 C s 396 -0.671513 14 F dxy 275 -0.632486 10 C s 429 -0.617380 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.254628D+00 MO Center= 5.1D-01, -2.0D-02, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.754060 10 C s 184 -1.198330 7 C s 275 -0.893022 10 C s 455 -0.818114 16 F dxz 428 -0.797648 15 F dyz 329 -0.766100 12 F s 399 0.739280 14 F dyz 358 -0.663457 13 C s 457 -0.629764 16 F dyz 267 -0.581215 10 C s Vector 422 Occ=0.000000D+00 E= 9.300252D+00 MO Center= -9.6D-01, 8.4D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.637972 4 C s 39 1.614590 2 C s 271 -1.245266 10 C s 275 0.764305 10 C s 78 0.730419 3 F dxz 93 -0.705890 4 C s 80 -0.697692 3 F dyz 101 0.641784 4 C s 40 0.622296 2 C px 20 -0.554898 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308234D+00 MO Center= -1.1D+00, 2.8D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.086979 10 C s 184 -1.700545 7 C s 358 -1.541564 13 C s 97 1.372969 4 C s 20 -0.706420 1 F dxz 225 0.570978 8 F dyz 267 -0.563601 10 C s 19 -0.552695 1 F dxy 180 0.545391 7 C s 93 -0.511666 4 C s Vector 424 Occ=0.000000D+00 E= 9.316168D+00 MO Center= 1.5D-01, 1.2D-01, -3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.506685 7 C s 39 -0.740325 2 C s 274 0.678891 10 C pz 97 -0.659409 4 C s 341 -0.655332 12 F dyz 271 -0.648855 10 C s 20 0.588207 1 F dxz 310 -0.549070 11 F dxz 43 -0.527596 2 C s 93 0.525091 4 C s Vector 425 Occ=0.000000D+00 E= 9.342871D+00 MO Center= 4.0D-01, 1.8D-01, -4.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.277896 7 C s 97 -0.992213 4 C s 341 0.873769 12 F dyz 362 -0.657865 13 C s 275 0.583385 10 C s 347 -0.567155 12 F dyz 180 -0.549320 7 C s 101 0.535408 4 C s 225 -0.515284 8 F dyz 289 -0.491789 10 C dyz Vector 426 Occ=0.000000D+00 E= 9.375769D+00 MO Center= 3.2D-01, -3.9D-01, 4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.174230 7 C s 271 1.513358 10 C s 39 -1.465328 2 C s 358 -1.167126 13 C s 180 -0.970796 7 C s 310 0.859419 11 F dxz 267 -0.787966 10 C s 35 0.630250 2 C s 316 -0.569739 11 F dxz 399 -0.572394 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.414670D+00 MO Center= 6.8D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.388834 7 C s 271 -1.815954 10 C s 39 -1.402579 2 C s 97 1.310327 4 C s 180 -1.121588 7 C s 267 1.018286 10 C s 399 0.744206 14 F dyz 310 0.709265 11 F dxz 358 -0.606488 13 C s 455 0.572686 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.433397D+00 MO Center= 2.6D-01, 2.4D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.145250 4 C s 271 -0.898999 10 C s 188 -0.877566 7 C s 275 -0.790672 10 C s 289 -0.784457 10 C dyz 310 -0.740222 11 F dxz 185 -0.707404 7 C px 55 -0.644468 2 C dxz 115 0.579000 4 C dyz 184 0.561144 7 C s Vector 429 Occ=0.000000D+00 E= 9.451015D+00 MO Center= 6.2D-01, -3.7D-01, -4.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.169343 4 C s 271 -1.717371 10 C s 222 -1.079490 8 F dxy 341 -0.967591 12 F dyz 358 0.970924 13 C s 93 -0.914331 4 C s 228 0.738963 8 F dxy 347 0.670963 12 F dyz 267 0.648187 10 C s 98 0.608058 4 C px Vector 430 Occ=0.000000D+00 E= 9.512458D+00 MO Center= -5.5D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.710645 7 C s 275 -1.287482 10 C s 115 1.105830 4 C dyz 113 -0.854019 4 C dxz 39 -0.755449 2 C s 271 0.720188 10 C s 57 0.688209 2 C dyz 199 0.645038 7 C dxy 200 -0.642116 7 C dxz 55 -0.615848 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.548649D+00 MO Center= -6.5D-01, 5.9D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.101016 4 C s 184 -2.039435 7 C s 39 -1.968105 2 C s 188 1.923309 7 C s 271 1.057588 10 C s 101 -0.974060 4 C s 358 -0.897298 13 C s 116 -0.871621 4 C dzz 58 0.760967 2 C dzz 165 -0.735048 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.576823D+00 MO Center= 3.6D-01, 4.9D-01, -5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.790598 10 C s 101 -1.222269 4 C s 271 -1.194100 10 C s 97 0.941454 4 C s 184 0.928433 7 C s 338 0.822884 12 F dxy 286 -0.817015 10 C dxy 39 -0.806071 2 C s 188 -0.760710 7 C s 358 0.727626 13 C s Vector 433 Occ=0.000000D+00 E= 9.603346D+00 MO Center= 7.5D-02, 1.8D-01, -6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.478227 4 C s 39 -1.078669 2 C s 225 -0.820876 8 F dyz 338 -0.757404 12 F dxy 202 0.744947 7 C dyz 271 -0.742471 10 C s 286 0.722664 10 C dxy 231 0.629362 8 F dyz 200 -0.625189 7 C dxz 267 0.602787 10 C s Vector 434 Occ=0.000000D+00 E= 9.609254D+00 MO Center= -5.3D-01, -2.2D-01, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.402644 4 C s 200 0.967373 7 C dxz 112 -0.923891 4 C dxy 93 -0.838554 4 C s 113 0.806412 4 C dxz 39 -0.763206 2 C s 202 -0.613711 7 C dyz 289 -0.610339 10 C dyz 225 0.606019 8 F dyz 252 -0.546208 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657090D+00 MO Center= 6.5D-01, -2.3D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.357605 13 C s 372 -1.020146 13 C dxx 373 -0.957616 13 C dxy 416 0.881973 15 F s 396 0.871438 14 F dxy 290 0.754269 10 C dzz 402 -0.704060 14 F dxy 426 -0.649822 15 F dxz 287 0.636095 10 C dxz 419 -0.572241 15 F pz Vector 436 Occ=0.000000D+00 E= 9.675293D+00 MO Center= 5.6D-01, -3.5D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.289602 7 C s 376 1.200241 13 C dyz 455 1.012793 16 F dxz 271 -0.985658 10 C s 275 0.973487 10 C s 373 0.976933 13 C dxy 445 0.922789 16 F s 289 0.847516 10 C dyz 461 -0.851721 16 F dxz 287 -0.792610 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.735746D+00 MO Center= -3.3D-02, -1.2D-01, 7.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.029854 13 C s 184 2.624434 7 C s 271 -2.288179 10 C s 275 2.258188 10 C s 362 -1.552058 13 C s 97 -1.487097 4 C s 375 -1.481279 13 C dyy 39 1.380511 2 C s 372 -1.334685 13 C dxx 387 1.264176 14 F s Vector 438 Occ=0.000000D+00 E= 9.756143D+00 MO Center= -6.5D-01, 2.8D-01, 1.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.684264 13 C s 39 -2.996421 2 C s 275 1.892017 10 C s 97 1.698645 4 C s 68 -1.323181 3 F s 362 -1.308446 13 C s 375 -1.312113 13 C dyy 372 -1.262201 13 C dxx 271 -1.166231 10 C s 58 1.088734 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775854D+00 MO Center= -1.2D+00, 1.5D+00, -6.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.022992 1 F s 101 1.803322 4 C s 42 -1.587112 2 C pz 68 -1.592373 3 F s 188 1.324152 7 C s 43 -1.263901 2 C s 100 -1.254022 4 C pz 22 -1.114266 1 F dyz 38 -1.116402 2 C pz 57 -1.107234 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.794696D+00 MO Center= 5.5D-01, 2.4D-01, 2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.997891 12 F s 300 -1.715262 11 F s 273 -1.670334 10 C py 188 1.570859 7 C s 97 1.329085 4 C s 362 -1.272350 13 C s 184 -1.245408 7 C s 271 1.247389 10 C s 304 -1.167963 11 F s 445 1.168824 16 F s Vector 441 Occ=0.000000D+00 E= 9.804838D+00 MO Center= 3.3D-02, -1.4D-03, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.123528 12 F s 126 -1.914468 5 F s 242 1.580567 9 F s 100 1.559753 4 C pz 155 1.516596 6 F s 273 -1.312833 10 C py 275 -1.291088 10 C s 331 -1.147482 12 F py 416 1.096130 15 F s 186 -1.071355 7 C py Vector 442 Occ=0.000000D+00 E= 9.817379D+00 MO Center= 1.6D-01, -1.6D-01, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.594651 10 C s 126 2.095427 5 F s 300 2.038883 11 F s 100 -1.413352 4 C pz 285 -1.324065 10 C dxx 272 -1.294819 10 C px 101 -1.266171 4 C s 301 -0.998430 11 F px 416 0.951600 15 F s 213 0.920398 8 F s Vector 443 Occ=0.000000D+00 E= 9.831511D+00 MO Center= 4.2D-01, -1.1D+00, -4.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.832161 8 F s 186 2.306992 7 C py 271 -2.262541 10 C s 184 1.991292 7 C s 39 -1.972269 2 C s 215 1.497314 8 F py 242 -1.496713 9 F s 201 -1.315110 7 C dyy 101 -1.142383 4 C s 217 1.105422 8 F s Vector 444 Occ=0.000000D+00 E= 9.847706D+00 MO Center= -4.8D-01, -3.2D-01, -5.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.232462 4 C s 155 2.280868 6 F s 387 1.509437 14 F s 360 1.310022 13 C py 116 -1.281440 4 C dzz 68 1.244527 3 F s 271 -1.179410 10 C s 100 1.080267 4 C pz 99 1.058495 4 C py 158 1.052005 6 F pz Vector 445 Occ=0.000000D+00 E= 9.854181D+00 MO Center= 7.7D-01, -2.6D-02, 9.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.296847 7 C s 242 2.698166 9 F s 416 -1.789919 15 F s 187 1.780602 7 C pz 358 -1.672497 13 C s 359 1.614741 13 C px 43 1.427658 2 C s 101 -1.428632 4 C s 203 -1.310613 7 C dzz 97 -1.280924 4 C s Vector 446 Occ=0.000000D+00 E= 9.870123D+00 MO Center= 5.6D-01, -2.9D-01, -6.0D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.205474 7 C s 184 -1.813179 7 C s 242 -1.723723 9 F s 445 1.508425 16 F s 213 -1.495721 8 F s 271 1.389189 10 C s 329 -1.225688 12 F s 359 1.101030 13 C px 203 1.028443 7 C dzz 300 1.019159 11 F s Vector 447 Occ=0.000000D+00 E= 9.879084D+00 MO Center= 7.1D-01, -3.5D-01, 7.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.449438 10 C s 97 -2.154789 4 C s 275 -2.073849 10 C s 300 1.897973 11 F s 387 1.748633 14 F s 358 -1.491102 13 C s 416 -1.462437 15 F s 272 -1.342555 10 C px 155 -1.301802 6 F s 285 -1.271683 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299349D+01 MO Center= -9.3D-01, 1.3D+00, -7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.701591 3 F s 275 -5.393173 10 C s 6 -4.469884 1 F s 68 3.993728 3 F s 188 3.762886 7 C s 101 -3.566135 4 C s 10 -3.184896 1 F s 362 2.460604 13 C s 76 -2.282652 3 F dxx 79 -2.287694 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301008D+01 MO Center= 1.2D+00, 4.0D-02, 2.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.656981 15 F s 416 4.875941 15 F s 441 -3.675967 16 F s 275 -3.313953 10 C s 445 -2.740365 16 F s 296 2.673658 11 F s 424 -2.682730 15 F dxx 427 -2.670291 15 F dyy 429 -2.678280 15 F dzz 433 -2.257740 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306737D+01 MO Center= 2.9D-01, -6.3D-01, 1.6D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.908776 14 F s 101 -4.898120 4 C s 387 4.415030 14 F s 441 -3.737587 16 F s 412 -3.050180 15 F s 445 -2.726337 16 F s 395 -2.387428 14 F dxx 398 -2.393570 14 F dyy 400 -2.384924 14 F dzz 416 -2.298099 15 F s Vector 451 Occ=0.000000D+00 E= 2.316749D+01 MO Center= -1.7D-01, -2.2D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.308064 6 F s 296 4.258469 11 F s 155 4.093150 6 F s 300 3.302632 11 F s 64 -3.146867 3 F s 188 -2.898009 7 C s 101 2.365928 4 C s 68 -2.277733 3 F s 122 -2.237643 5 F s 163 -2.152616 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323509D+01 MO Center= -1.6D-01, 1.8D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.899074 9 F s 242 4.354481 9 F s 6 4.131290 1 F s 209 -3.441366 8 F s 10 3.069514 1 F s 213 -3.057086 8 F s 43 2.661102 2 C s 64 2.397561 3 F s 250 -2.027567 9 F dxx 253 -2.023139 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327745D+01 MO Center= 2.9D-01, 2.1D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.299171 11 F s 300 3.797105 11 F s 64 3.147777 3 F s 325 -3.083311 12 F s 43 3.002135 2 C s 151 -2.908341 6 F s 329 -2.720736 12 F s 155 -2.567443 6 F s 68 2.501603 3 F s 101 -2.406900 4 C s Vector 454 Occ=0.000000D+00 E= 2.332041D+01 MO Center= 6.1D-02, -3.7D-01, 6.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 4.007525 14 F s 209 3.658845 8 F s 275 -3.636666 10 C s 213 3.444882 8 F s 188 3.353848 7 C s 387 3.363283 14 F s 6 3.175854 1 F s 441 3.111360 16 F s 362 2.828085 13 C s 10 2.770079 1 F s Vector 455 Occ=0.000000D+00 E= 2.336997D+01 MO Center= -6.7D-02, -4.4D-02, 6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.865027 16 F s 445 4.024970 16 F s 101 -3.299177 4 C s 383 3.239003 14 F s 6 -3.151475 1 F s 238 2.833735 9 F s 387 2.662668 14 F s 242 2.580936 9 F s 10 -2.528523 1 F s 362 2.436969 13 C s Vector 456 Occ=0.000000D+00 E= 2.348220D+01 MO Center= 3.0D-01, -2.9D-01, -6.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.607677 7 C s 275 -10.398373 10 C s 101 -8.837012 4 C s 209 3.807554 8 F s 238 3.803276 9 F s 325 -3.697421 12 F s 122 -3.563729 5 F s 329 -3.178187 12 F s 213 3.092413 8 F s 242 3.107804 9 F s Vector 457 Occ=0.000000D+00 E= 2.351593D+01 MO Center= -4.2D-01, -2.0D-01, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.803131 4 C s 275 -10.923608 10 C s 43 -6.235661 2 C s 122 5.378654 5 F s 362 5.344409 13 C s 126 5.066928 5 F s 325 -4.107609 12 F s 329 -3.835076 12 F s 151 3.144667 6 F s 97 -2.974612 4 C s Vector 458 Occ=0.000000D+00 E= 2.353677D+01 MO Center= 4.5D-01, -1.2D-01, -4.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.395410 7 C s 362 -5.612789 13 C s 275 4.399724 10 C s 184 -4.044904 7 C s 238 4.035374 9 F s 242 3.984473 9 F s 209 3.881953 8 F s 325 3.878508 12 F s 213 3.756855 8 F s 329 3.693239 12 F s Vector 459 Occ=0.000000D+00 E= 3.557097D+01 MO Center= -8.3D-01, 3.2D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.614888 2 C s 97 6.930107 4 C s 184 6.275646 7 C s 35 3.348099 2 C s 271 3.052946 10 C s 31 -3.005505 2 C s 358 2.933896 13 C s 93 2.363390 4 C s 89 -2.284804 4 C s 56 -2.248194 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579737D+01 MO Center= 8.9D-02, 2.8D-01, 1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.036607 10 C s 39 -8.121308 2 C s 358 5.959229 13 C s 184 4.233055 7 C s 263 -2.898801 10 C s 267 2.723336 10 C s 290 -2.607563 10 C dzz 31 2.576607 2 C s 285 -2.474038 10 C dxx 53 2.374624 2 C dxx Vector 461 Occ=0.000000D+00 E= 3.600043D+01 MO Center= -2.1D-01, -9.8D-02, 3.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.830711 13 C s 97 -8.727502 4 C s 39 7.799061 2 C s 184 -3.318463 7 C s 350 -3.214407 13 C s 375 -3.014807 13 C dyy 377 -3.017643 13 C dzz 372 -2.985532 13 C dxx 89 2.471893 4 C s 354 2.454335 13 C s Vector 462 Occ=0.000000D+00 E= 3.635748D+01 MO Center= -2.8D-01, -1.4D-01, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.549424 4 C s 358 8.515776 13 C s 271 -6.286372 10 C s 39 -5.938230 2 C s 184 -5.744567 7 C s 89 -3.114628 4 C s 116 -2.983337 4 C dzz 114 -2.896038 4 C dyy 111 -2.873302 4 C dxx 93 2.385468 4 C s Vector 463 Occ=0.000000D+00 E= 3.638286D+01 MO Center= 5.6D-01, -2.0D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.852138 7 C s 271 -11.457176 10 C s 97 -4.140092 4 C s 358 3.997241 13 C s 176 -3.400985 7 C s 201 -3.287944 7 C dyy 198 -3.263689 7 C dxx 203 -3.232678 7 C dzz 39 -2.896483 2 C s 263 2.903105 10 C s Vector 464 Occ=0.000000D+00 E= 8.518282D+01 MO Center= -2.9D-01, 1.0D+00, 2.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.606279 10 C s 64 -3.056844 3 F s 68 -2.983180 3 F s 101 2.942959 4 C s 188 -2.594085 7 C s 416 2.604456 15 F s 6 2.569680 1 F s 412 2.539969 15 F s 10 2.511548 1 F s 60 2.484534 3 F s Vector 465 Occ=0.000000D+00 E= 8.524427D+01 MO Center= 5.6D-01, 4.3D-01, 1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928942 10 C s 416 -3.471498 15 F s 412 -3.366635 15 F s 188 -2.971554 7 C s 408 2.744287 15 F s 64 -2.254786 3 F s 445 2.254647 16 F s 68 -2.211507 3 F s 441 2.098674 16 F s 101 1.928493 4 C s Vector 466 Occ=0.000000D+00 E= 8.544704D+01 MO Center= 2.4D-01, -7.1D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.034297 4 C s 387 -3.886228 14 F s 383 -3.713492 14 F s 379 3.035059 14 F s 445 2.438466 16 F s 441 2.382798 16 F s 188 -2.225021 7 C s 43 -2.211643 2 C s 378 -1.983139 14 F s 416 1.950607 15 F s Vector 467 Occ=0.000000D+00 E= 8.579232D+01 MO Center= -2.8D-01, -2.1D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.670451 6 F s 151 3.360516 6 F s 147 -2.747015 6 F s 300 2.695372 11 F s 296 2.476850 11 F s 292 -2.026079 11 F s 68 -1.997508 3 F s 188 -1.975305 7 C s 64 -1.964523 3 F s 43 -1.874161 2 C s Vector 468 Occ=0.000000D+00 E= 8.608315D+01 MO Center= -4.1D-01, 4.8D-01, -9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.469506 9 F s 43 3.121013 2 C s 10 3.023336 1 F s 6 2.839364 1 F s 238 2.716606 9 F s 2 -2.290618 1 F s 234 -2.279875 9 F s 68 2.255766 3 F s 213 -2.070851 8 F s 64 1.994374 3 F s Vector 469 Occ=0.000000D+00 E= 8.623366D+01 MO Center= 4.9D-01, -6.8D-03, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.278207 11 F s 43 2.746115 2 C s 296 2.616019 11 F s 329 -2.523185 12 F s 213 2.360525 8 F s 155 -2.211657 6 F s 101 -2.186369 4 C s 292 -2.176655 11 F s 325 -1.976306 12 F s 68 1.832273 3 F s Vector 470 Occ=0.000000D+00 E= 8.643155D+01 MO Center= 1.0D-01, -3.6D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.745517 10 C s 213 -3.483134 8 F s 188 -3.204112 7 C s 10 -2.690752 1 F s 209 -2.608721 8 F s 362 -2.588267 13 C s 387 -2.567222 14 F s 6 -2.195662 1 F s 101 2.195787 4 C s 205 2.188187 8 F s Vector 471 Occ=0.000000D+00 E= 8.651585D+01 MO Center= 5.5D-02, -1.8D-01, 8.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.774835 4 C s 445 -4.017499 16 F s 441 -3.441615 16 F s 437 2.803953 16 F s 188 -2.469887 7 C s 362 -2.406875 13 C s 387 -2.394999 14 F s 242 -2.319423 9 F s 383 -2.105825 14 F s 155 2.047497 6 F s Vector 472 Occ=0.000000D+00 E= 8.691135D+01 MO Center= 5.5D-01, -1.7D-01, -5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.120689 7 C s 275 -11.024701 10 C s 101 -7.141153 4 C s 329 -3.176032 12 F s 242 2.805840 9 F s 213 2.688366 8 F s 325 -2.595074 12 F s 238 2.466108 9 F s 362 2.454843 13 C s 209 2.412001 8 F s Vector 473 Occ=0.000000D+00 E= 8.706317D+01 MO Center= -3.6D-01, -1.6D-01, -7.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.761235 4 C s 275 -10.369377 10 C s 362 5.845590 13 C s 43 -5.401705 2 C s 126 4.422998 5 F s 329 -3.683883 12 F s 122 3.331723 5 F s 118 -2.773712 5 F s 325 -2.785161 12 F s 97 -2.533844 4 C s Vector 474 Occ=0.000000D+00 E= 8.716333D+01 MO Center= 2.2D-01, -2.9D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.338940 7 C s 362 -4.510012 13 C s 43 -4.170059 2 C s 184 -3.906231 7 C s 242 3.799025 9 F s 213 3.426897 8 F s 126 3.270724 5 F s 329 2.993689 12 F s 238 2.657329 9 F s 275 2.629125 10 C s center of mass -------------- x = 0.03846731 y = 0.00105847 z = 0.03121769 moments of inertia (a.u.) ------------------ 3442.085631702198 317.541566358623 -770.029972785679 317.541566358623 3947.159793165337 223.565917670595 -770.029972785679 223.565917670595 2937.564300875144 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.678379 -1.217638 -1.217638 1.756898 1 0 1 0 0.098762 -0.607146 -0.607146 1.313054 1 0 0 1 -0.074376 -1.223593 -1.223593 2.372811 2 2 0 0 -60.216689 -448.834348 -448.834348 837.452006 2 1 1 0 -1.414933 78.522191 78.522191 -158.459315 2 1 0 1 1.936702 -187.316327 -187.316327 376.569355 2 0 2 0 -65.745332 -323.083804 -323.083804 580.422276 2 0 1 1 -0.542160 54.646219 54.646219 -109.834597 2 0 0 2 -65.215863 -564.919902 -564.919902 1064.623942 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -3.003216 3.436934 0.246500 -0.000045 0.000505 -0.000425 2 C -3.289512 2.209213 -1.974730 0.000144 -0.000414 -0.000287 3 F -2.111547 3.542012 -3.805544 -0.000416 0.000064 0.000791 4 C -2.198943 -0.493179 -1.816991 -0.000377 -0.000592 0.000660 5 F -3.356950 -1.686376 0.126782 0.000220 -0.000083 -0.000011 6 F -2.885909 -1.658484 -3.995708 0.000090 0.000047 -0.000777 7 C 0.711547 -0.915364 -1.567284 0.000976 -0.000297 -0.000989 8 F 1.073456 -3.440980 -1.590893 -0.000282 0.000120 0.000610 9 F 1.823986 0.082401 -3.630451 -0.000268 0.000045 0.000434 10 C 2.183176 0.170001 0.759543 -0.000704 0.000913 -0.000421 11 F 4.598052 -0.605406 0.467291 0.000788 -0.000132 0.000289 12 F 2.128953 2.711261 0.654842 -0.000237 0.000013 -0.000327 13 C 1.341785 -0.660224 3.465907 0.000781 -0.000549 0.000582 14 F 0.924135 -3.146556 3.560977 -0.000749 -0.000887 -0.000524 15 F 3.182188 -0.080391 5.090667 0.000757 -0.000055 -0.000050 16 F -0.754684 0.554928 4.163333 -0.000808 0.001078 0.000425 17 H -5.297584 2.066307 -2.416020 0.000131 0.000225 0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.42 | ---------------------------------------- | WALL | 0.01 | 4.46 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -1289.81901719 -9.5D-05 0.00131 0.00030 0.01241 0.03109 137.1 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35154 -0.00013 2 Stretch 2 3 1.35078 -0.00073 3 Stretch 2 4 1.54436 0.00042 4 Stretch 2 17 1.09061 -0.00015 5 Stretch 4 5 1.35359 -0.00007 6 Stretch 4 6 1.35708 0.00061 7 Stretch 4 7 1.56188 0.00022 8 Stretch 7 8 1.35021 -0.00016 9 Stretch 7 9 1.34807 -0.00045 10 Stretch 7 10 1.56603 0.00003 11 Stretch 10 11 1.35104 0.00075 12 Stretch 10 12 1.34622 0.00003 13 Stretch 10 13 1.56279 0.00051 14 Stretch 13 14 1.33509 0.00098 15 Stretch 13 15 1.33486 0.00051 16 Stretch 13 16 1.33434 0.00131 17 Bend 1 2 3 108.72670 -0.00046 18 Bend 1 2 4 110.86830 0.00046 19 Bend 1 2 17 109.19407 -0.00020 20 Bend 2 4 5 107.68856 -0.00001 21 Bend 2 4 6 105.94675 -0.00010 22 Bend 2 4 7 120.36543 0.00027 23 Bend 3 2 4 110.47524 0.00030 24 Bend 3 2 17 109.40633 -0.00016 25 Bend 4 2 17 108.14746 0.00005 26 Bend 4 7 8 106.30030 -0.00024 27 Bend 4 7 9 107.82232 -0.00004 28 Bend 4 7 10 120.29305 0.00043 29 Bend 5 4 6 108.20118 0.00013 30 Bend 5 4 7 108.38530 -0.00016 31 Bend 6 4 7 105.72551 -0.00013 32 Bend 7 10 11 105.60273 -0.00001 33 Bend 7 10 12 108.86889 0.00001 34 Bend 7 10 13 118.40830 -0.00001 35 Bend 8 7 9 108.55749 0.00021 36 Bend 8 7 10 107.44399 -0.00017 37 Bend 9 7 10 106.02041 -0.00018 38 Bend 10 13 14 111.02266 -0.00028 39 Bend 10 13 15 108.52841 -0.00032 40 Bend 10 13 16 110.78528 -0.00005 41 Bend 11 10 12 108.59252 0.00002 42 Bend 11 10 13 106.79812 -0.00012 43 Bend 12 10 13 108.20781 0.00011 44 Bend 14 13 15 108.84625 0.00034 45 Bend 14 13 16 109.07806 0.00015 46 Bend 15 13 16 108.52230 0.00017 47 Torsion 1 2 4 5 56.28435 0.00001 48 Torsion 1 2 4 6 171.88555 0.00010 49 Torsion 1 2 4 7 -68.50381 0.00002 50 Torsion 2 4 7 8 -177.27078 -0.00011 51 Torsion 2 4 7 9 -61.01925 -0.00001 52 Torsion 2 4 7 10 60.55128 0.00002 53 Torsion 3 2 4 5 176.88907 -0.00007 54 Torsion 3 2 4 6 -67.50972 0.00002 55 Torsion 3 2 4 7 52.10092 -0.00005 56 Torsion 4 7 10 11 177.42026 -0.00020 57 Torsion 4 7 10 12 -66.13878 -0.00018 58 Torsion 4 7 10 13 57.93608 -0.00003 59 Torsion 5 4 2 17 -63.40003 -0.00005 60 Torsion 5 4 7 8 58.26966 -0.00017 61 Torsion 5 4 7 9 174.52120 -0.00006 62 Torsion 5 4 7 10 -63.90828 -0.00004 63 Torsion 6 4 2 17 52.20117 0.00004 64 Torsion 6 4 7 8 -57.54997 -0.00018 65 Torsion 6 4 7 9 58.70157 -0.00007 66 Torsion 6 4 7 10 -179.72791 -0.00004 67 Torsion 7 4 2 17 171.81181 -0.00004 68 Torsion 7 10 13 14 44.58049 -0.00031 69 Torsion 7 10 13 15 164.17020 -0.00027 70 Torsion 7 10 13 16 -76.77962 -0.00028 71 Torsion 8 7 10 11 55.79962 -0.00004 72 Torsion 8 7 10 12 172.24058 -0.00002 73 Torsion 8 7 10 13 -63.68456 0.00013 74 Torsion 9 7 10 11 -60.13218 -0.00011 75 Torsion 9 7 10 12 56.30879 -0.00009 76 Torsion 9 7 10 13 -179.61635 0.00005 77 Torsion 11 10 13 14 -74.28156 -0.00021 78 Torsion 11 10 13 15 45.30815 -0.00016 79 Torsion 11 10 13 16 164.35833 -0.00018 80 Torsion 12 10 13 14 168.98110 -0.00022 81 Torsion 12 10 13 15 -71.42919 -0.00017 82 Torsion 12 10 13 16 47.62099 -0.00019 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 139.1 Time prior to 1st pass: 139.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8189297832 -2.78D+03 1.50D-04 7.33D-04 140.9 d= 0,ls=0.0,diis 2 -1289.8190504676 -1.21D-04 1.22D-05 1.50D-05 142.9 d= 0,ls=0.0,diis 3 -1289.8190508630 -3.95D-07 5.60D-06 1.59D-05 144.7 Total DFT energy = -1289.819050863025 One electron energy = -4758.001820290518 Coulomb energy = 2120.504567634290 Exchange-Corr. energy = -142.666748215995 Nuclear repulsion energy = 1490.344950009198 Numeric. integr. density = 130.000025418443 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475925D+01 MO Center= 5.0D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466839 14 F s 387 0.027613 14 F s Vector 2 Occ=2.000000D+00 E=-2.475879D+01 MO Center= -4.1D-01, 2.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466806 16 F s 445 0.028150 16 F s Vector 3 Occ=2.000000D+00 E=-2.475746D+01 MO Center= 1.7D+00, -3.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466906 15 F s 416 0.025987 15 F s 275 -0.025311 10 C s Vector 4 Occ=2.000000D+00 E=-2.475687D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548752 12 F s 321 0.466692 12 F s 275 0.056481 10 C s 329 0.031776 12 F s 362 -0.028871 13 C s Vector 5 Occ=2.000000D+00 E=-2.475668D+01 MO Center= -1.8D+00, -8.9D-01, 6.9D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548754 5 F s 118 0.466687 5 F s 101 0.057705 4 C s 126 0.031806 5 F s 43 -0.028251 2 C s Vector 6 Occ=2.000000D+00 E=-2.475421D+01 MO Center= 2.4D+00, -3.1D-01, 2.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466781 11 F s 275 0.044899 10 C s 300 0.029627 11 F s Vector 7 Occ=2.000000D+00 E=-2.475319D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548736 6 F s 147 0.466786 6 F s 101 0.044317 4 C s 155 0.029458 6 F s Vector 8 Occ=2.000000D+00 E=-2.475298D+01 MO Center= 5.7D-01, -1.8D+00, -8.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548750 8 F s 205 0.466713 8 F s 188 0.053974 7 C s 213 0.031608 8 F s Vector 9 Occ=2.000000D+00 E=-2.475290D+01 MO Center= 9.6D-01, 4.3D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052556 7 C s 242 0.031644 9 F s Vector 10 Occ=2.000000D+00 E=-2.474128D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466837 1 F s 10 0.027146 1 F s Vector 11 Occ=2.000000D+00 E=-2.474065D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466891 3 F s 68 0.026102 3 F s Vector 12 Occ=2.000000D+00 E=-1.047903D+01 MO Center= 7.1D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565583 13 C s 350 0.453211 13 C s 358 0.100657 13 C s 377 -0.026174 13 C dzz 372 -0.025195 13 C dxx 375 -0.025283 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042364D+01 MO Center= 1.1D+00, 8.0D-02, 3.8D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.560313 10 C s 263 0.448892 10 C s 271 0.100522 10 C s 175 0.076263 7 C s 176 0.061189 7 C s 290 -0.027204 10 C dzz 285 -0.025905 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042299D+01 MO Center= 3.9D-01, -4.8D-01, -8.1D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560282 7 C s 176 0.448819 7 C s 184 0.100652 7 C s 262 -0.076329 10 C s 263 -0.061047 10 C s 198 -0.026643 7 C dxx 203 -0.026072 7 C dzz 201 -0.025387 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041628D+01 MO Center= -1.2D+00, -2.6D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565423 4 C s 89 0.452981 4 C s 97 0.106469 4 C s 111 -0.027163 4 C dxx 114 -0.026917 4 C dyy 116 -0.026282 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039485D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453143 2 C s 39 0.091619 2 C s Vector 17 Occ=2.000000D+00 E=-1.367911D+00 MO Center= 6.9D-01, -3.7D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.278691 16 F s 383 0.275382 14 F s 412 0.276232 15 F s 445 0.215582 16 F s 387 0.213183 14 F s 354 0.209699 13 C s 416 0.205718 15 F s 296 0.099430 11 F s 325 0.099334 12 F s 437 -0.094029 16 F s Vector 18 Occ=2.000000D+00 E=-1.341422D+00 MO Center= 1.2D-01, -4.9D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.240672 9 F s 209 0.238391 8 F s 242 0.198984 9 F s 151 0.197122 6 F s 213 0.196962 8 F s 122 0.190611 5 F s 155 0.162047 6 F s 126 0.157261 5 F s 180 0.149123 7 C s 296 0.149065 11 F s Vector 19 Occ=2.000000D+00 E=-1.326842D+00 MO Center= 8.2D-02, -3.9D-03, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263525 12 F s 296 -0.255511 11 F s 122 0.249991 5 F s 151 0.226934 6 F s 329 -0.205069 12 F s 300 -0.201351 11 F s 126 0.197748 5 F s 155 0.182242 6 F s 101 0.137009 4 C s 267 -0.127711 10 C s Vector 20 Occ=2.000000D+00 E=-1.312652D+00 MO Center= 1.9D-01, 1.3D-01, -7.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.266454 8 F s 238 0.242886 9 F s 325 -0.218336 12 F s 213 0.198069 8 F s 6 -0.194982 1 F s 242 0.184948 9 F s 64 -0.175418 3 F s 329 -0.159929 12 F s 296 -0.152476 11 F s 10 -0.148447 1 F s Vector 21 Occ=2.000000D+00 E=-1.304774D+00 MO Center= -1.2D+00, 9.4D-01, -9.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.312115 3 F s 6 0.308075 1 F s 68 0.230704 3 F s 10 0.228488 1 F s 122 -0.204161 5 F s 151 -0.167059 6 F s 126 -0.149413 5 F s 238 0.132686 9 F s 35 0.127789 2 C s 155 -0.118247 6 F s Vector 22 Occ=2.000000D+00 E=-1.278403D+00 MO Center= 4.3D-01, -2.4D-01, 1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.402751 16 F s 383 -0.300955 14 F s 445 0.282208 16 F s 387 -0.204518 14 F s 296 -0.193520 11 F s 325 0.163167 12 F s 300 -0.136281 11 F s 437 -0.133277 16 F s 329 0.115143 12 F s 379 0.099311 14 F s Vector 23 Occ=2.000000D+00 E=-1.274209D+00 MO Center= 1.1D+00, -5.0D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.454515 15 F s 383 -0.326646 14 F s 416 0.316780 15 F s 387 -0.233544 14 F s 408 -0.149949 15 F s 379 0.108109 14 F s 441 -0.106699 16 F s 275 -0.103728 10 C s 407 -0.097463 15 F s 445 -0.076235 16 F s Vector 24 Occ=2.000000D+00 E=-1.268565D+00 MO Center= -3.0D-01, -6.1D-01, -7.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.293450 6 F s 209 -0.252126 8 F s 122 -0.243053 5 F s 238 0.220447 9 F s 155 0.219314 6 F s 213 -0.186144 8 F s 126 -0.179052 5 F s 242 0.166280 9 F s 296 -0.139417 11 F s 383 0.135938 14 F s Vector 25 Occ=2.000000D+00 E=-1.264785D+00 MO Center= 3.3D-01, -4.6D-02, 6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.298212 11 F s 325 -0.253010 12 F s 151 0.239619 6 F s 122 -0.221405 5 F s 300 0.213583 11 F s 441 0.197868 16 F s 329 -0.182412 12 F s 155 0.164866 6 F s 126 -0.158475 5 F s 445 0.139406 16 F s Vector 26 Occ=2.000000D+00 E=-1.261214D+00 MO Center= 5.8D-01, -4.8D-01, -7.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.321637 8 F s 238 -0.315732 9 F s 213 0.236134 8 F s 242 -0.231677 9 F s 325 0.211249 12 F s 296 -0.197202 11 F s 122 -0.171583 5 F s 329 0.157984 12 F s 151 0.149077 6 F s 300 -0.146401 11 F s Vector 27 Occ=2.000000D+00 E=-1.249044D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.402440 3 F s 6 0.395019 1 F s 68 -0.278476 3 F s 10 0.275900 1 F s 60 0.132563 3 F s 2 -0.130289 1 F s 151 0.128072 6 F s 122 -0.122056 5 F s 155 0.094632 6 F s 126 -0.092909 5 F s Vector 28 Occ=2.000000D+00 E=-8.604240D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289641 7 C s 267 0.263732 10 C s 93 0.244666 4 C s 275 -0.171626 10 C s 101 -0.165795 4 C s 43 0.156081 2 C s 362 0.140350 13 C s 354 0.133785 13 C s 188 -0.125908 7 C s 35 0.121420 2 C s Vector 29 Occ=2.000000D+00 E=-8.210838D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276767 4 C s 267 -0.254868 10 C s 35 0.241026 2 C s 354 -0.216364 13 C s 101 -0.189379 4 C s 275 0.159599 10 C s 151 -0.119542 6 F s 296 0.108250 11 F s 122 -0.104307 5 F s 155 -0.102837 6 F s Vector 30 Occ=2.000000D+00 E=-7.752264D-01 MO Center= -1.5D-01, 5.7D-02, -9.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.334310 7 C s 180 -0.291844 7 C s 35 0.253932 2 C s 354 0.250918 13 C s 362 -0.195445 13 C s 238 0.113885 9 F s 209 0.112877 8 F s 43 -0.110701 2 C s 270 0.111203 10 C pz 213 0.105759 8 F s Vector 31 Occ=2.000000D+00 E=-7.332904D-01 MO Center= 4.6D-02, -2.8D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.488482 10 C s 101 -0.343215 4 C s 362 -0.325791 13 C s 354 0.242682 13 C s 43 0.222519 2 C s 267 -0.202485 10 C s 35 -0.198862 2 C s 93 0.182383 4 C s 181 -0.123187 7 C px 412 -0.098812 15 F s Vector 32 Occ=2.000000D+00 E=-6.961618D-01 MO Center= 1.5D-01, -1.7D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.484077 7 C s 101 -0.432010 4 C s 275 -0.370905 10 C s 93 0.171186 4 C s 362 0.170862 13 C s 180 -0.169082 7 C s 43 0.146164 2 C s 354 -0.139120 13 C s 267 0.137435 10 C s 35 -0.128220 2 C s Vector 33 Occ=2.000000D+00 E=-6.634383D-01 MO Center= 1.3D-02, -1.0D-01, 6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.259848 4 C s 188 -0.228324 7 C s 275 0.176843 10 C s 43 -0.174533 2 C s 270 0.131773 10 C pz 357 -0.118358 13 C pz 94 0.112949 4 C px 125 0.110961 5 F pz 35 0.110118 2 C s 93 -0.106178 4 C s Vector 34 Occ=2.000000D+00 E=-6.540171D-01 MO Center= 8.5D-01, -1.9D-01, 7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.201104 13 C s 275 -0.176588 10 C s 413 -0.139011 15 F px 188 -0.120892 7 C s 268 0.113764 10 C px 415 -0.111500 15 F pz 357 0.108684 13 C pz 412 -0.107875 15 F s 416 -0.104597 15 F s 417 -0.104802 15 F px Vector 35 Occ=2.000000D+00 E=-6.515148D-01 MO Center= 4.4D-01, -1.3D-01, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.377025 7 C s 275 -0.336889 10 C s 442 0.178147 16 F px 327 -0.148262 12 F py 446 0.133237 16 F px 356 0.126819 13 C py 445 -0.125589 16 F s 438 0.123833 16 F px 355 -0.122475 13 C px 269 0.116473 10 C py Vector 36 Occ=2.000000D+00 E=-6.399599D-01 MO Center= -3.2D-01, -3.7D-01, 3.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.393018 4 C s 43 -0.265173 2 C s 211 -0.157232 8 F py 125 0.134525 5 F pz 97 0.126616 4 C s 215 -0.124467 8 F py 442 -0.124892 16 F px 182 0.112371 7 C py 129 0.109287 5 F pz 207 -0.109214 8 F py Vector 37 Occ=2.000000D+00 E=-6.336335D-01 MO Center= -2.2D-01, 1.6D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.297092 10 C s 188 0.291984 7 C s 9 -0.137628 1 F pz 37 0.132059 2 C py 39 -0.127900 2 C s 385 0.119799 14 F py 95 -0.112779 4 C py 13 -0.111271 1 F pz 184 0.104495 7 C s 241 -0.100114 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311684D-01 MO Center= -2.5D-01, -2.6D-01, 2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.223124 4 C s 188 -0.158266 7 C s 96 -0.147872 4 C pz 413 0.132246 15 F px 154 0.120638 6 F pz 355 -0.113193 13 C px 415 0.112432 15 F pz 153 0.109716 6 F py 416 0.106309 15 F s 385 0.105771 14 F py Vector 39 Occ=2.000000D+00 E=-6.136098D-01 MO Center= -2.8D-01, 2.9D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.180805 10 C s 67 0.124338 3 F pz 124 -0.112092 5 F py 183 0.110338 7 C pz 327 0.110495 12 F py 43 -0.108993 2 C s 154 0.106109 6 F pz 38 -0.104958 2 C pz 240 0.099971 9 F py 68 -0.098819 3 F s Vector 40 Occ=2.000000D+00 E=-6.092054D-01 MO Center= 6.8D-01, 2.3D-01, 8.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.223594 11 F px 301 0.164767 11 F px 101 -0.159848 4 C s 268 -0.153598 10 C px 293 0.154191 11 F px 275 0.140735 10 C s 327 -0.132237 12 F py 300 0.123974 11 F s 43 0.108448 2 C s 264 -0.101692 10 C px Vector 41 Occ=2.000000D+00 E=-6.010086D-01 MO Center= -2.3D-02, -7.2D-02, -8.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.209664 4 C s 241 -0.182385 9 F pz 211 0.178009 8 F py 188 -0.164498 7 C s 9 0.135844 1 F pz 245 -0.133271 9 F pz 182 -0.129765 7 C py 215 0.126828 8 F py 237 -0.125856 9 F pz 207 0.122522 8 F py Vector 42 Occ=2.000000D+00 E=-5.894415D-01 MO Center= -8.7D-01, 7.3D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193846 2 C px 67 0.172040 3 F pz 43 -0.158027 2 C s 7 0.154110 1 F px 71 0.136892 3 F pz 39 -0.136062 2 C s 188 -0.134242 7 C s 11 0.130437 1 F px 32 0.130955 2 C px 211 0.127454 8 F py Vector 43 Occ=2.000000D+00 E=-5.873460D-01 MO Center= -1.2D+00, 6.6D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198561 7 C s 9 -0.175619 1 F pz 38 0.165644 2 C pz 275 -0.152123 10 C s 65 0.140433 3 F px 154 0.138118 6 F pz 8 -0.136793 1 F py 13 -0.131523 1 F pz 96 -0.125210 4 C pz 5 -0.120793 1 F pz Vector 44 Occ=2.000000D+00 E=-5.289600D-01 MO Center= 1.1D+00, -1.4D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.358068 10 C s 188 -0.308108 7 C s 101 0.192579 4 C s 326 0.193205 12 F px 362 -0.174254 13 C s 330 0.169953 12 F px 298 0.160470 11 F py 415 -0.147784 15 F pz 302 0.138638 11 F py 386 -0.136864 14 F pz Vector 45 Occ=2.000000D+00 E=-5.216983D-01 MO Center= -3.6D-03, -4.5D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.262951 4 C s 43 -0.178275 2 C s 152 -0.160494 6 F px 299 0.159556 11 F pz 123 -0.151973 5 F px 239 -0.149885 9 F px 127 -0.140193 5 F px 303 0.138718 11 F pz 156 -0.134620 6 F px 444 0.134179 16 F pz Vector 46 Occ=2.000000D+00 E=-5.152588D-01 MO Center= 5.6D-01, -4.5D-01, 1.8D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.282611 7 C s 275 -0.228189 10 C s 443 -0.209846 16 F py 386 0.193704 14 F pz 447 -0.176496 16 F py 390 0.160644 14 F pz 439 -0.146377 16 F py 415 -0.141033 15 F pz 384 -0.139224 14 F px 382 0.134775 14 F pz Vector 47 Occ=2.000000D+00 E=-5.144441D-01 MO Center= 2.0D-01, -2.5D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.453547 7 C s 101 -0.345341 4 C s 444 0.222496 16 F pz 275 -0.204792 10 C s 448 0.187810 16 F pz 440 0.154798 16 F pz 384 -0.150482 14 F px 328 0.144550 12 F pz 414 0.139800 15 F py 388 -0.128040 14 F px Vector 48 Occ=2.000000D+00 E=-5.070288D-01 MO Center= -7.9D-02, -2.7D-01, 3.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191083 14 F px 388 0.164215 14 F px 153 0.160903 6 F py 157 0.138758 6 F py 380 0.133579 14 F px 8 0.125917 1 F py 212 0.118537 8 F pz 414 -0.118770 15 F py 149 0.111930 6 F py 12 0.110921 1 F py Vector 49 Occ=2.000000D+00 E=-5.017572D-01 MO Center= -1.6D-01, 3.7D-01, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.422753 7 C s 101 0.416747 4 C s 328 0.234550 12 F pz 189 0.214223 7 C px 332 0.207651 12 F pz 102 0.183579 4 C px 124 -0.166674 5 F py 324 0.164039 12 F pz 8 -0.145823 1 F py 128 -0.140942 5 F py Vector 50 Occ=2.000000D+00 E=-4.924750D-01 MO Center= 1.2D-01, 1.0D-01, 8.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.293214 7 C s 101 -0.187686 4 C s 66 -0.157323 3 F py 210 0.150743 8 F px 328 -0.151496 12 F pz 70 -0.138817 3 F py 332 -0.133715 12 F pz 275 -0.129707 10 C s 214 0.126501 8 F px 443 -0.110846 16 F py Vector 51 Occ=2.000000D+00 E=-4.877080D-01 MO Center= -9.7D-01, -4.3D-01, -8.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.507374 10 C s 188 -0.359627 7 C s 362 -0.252434 13 C s 101 0.249628 4 C s 152 0.213844 6 F px 123 -0.196009 5 F px 153 -0.180381 6 F py 156 0.180513 6 F px 127 -0.172627 5 F px 157 -0.157662 6 F py Vector 52 Occ=2.000000D+00 E=-4.857002D-01 MO Center= 8.0D-01, -9.8D-02, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.561828 4 C s 43 -0.302746 2 C s 299 -0.228820 11 F pz 239 -0.222867 9 F px 303 -0.199668 11 F pz 243 -0.193876 9 F px 295 -0.159859 11 F pz 235 -0.155785 9 F px 444 -0.147021 16 F pz 448 -0.135293 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800462D-01 MO Center= 1.0D-01, -1.5D-01, 5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.326255 10 C s 188 -0.232985 7 C s 386 -0.187149 14 F pz 390 -0.171984 14 F pz 413 -0.141359 15 F px 414 -0.134617 15 F py 382 -0.131527 14 F pz 212 0.129678 8 F pz 65 -0.128579 3 F px 216 0.121262 8 F pz Vector 54 Occ=2.000000D+00 E=-4.737280D-01 MO Center= 2.7D-01, -9.1D-02, -8.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.362642 10 C s 188 -0.277992 7 C s 210 0.206741 8 F px 362 -0.183152 13 C s 214 0.177147 8 F px 206 0.144301 8 F px 239 -0.141196 9 F px 65 -0.136862 3 F px 443 0.131371 16 F py 243 -0.121535 9 F px Vector 55 Occ=2.000000D+00 E=-4.705257D-01 MO Center= -9.2D-03, 3.7D-01, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.172151 1 F px 413 0.163137 15 F px 11 0.148931 1 F px 417 0.136377 15 F px 65 -0.133441 3 F px 275 0.133151 10 C s 299 -0.133530 11 F pz 415 -0.124576 15 F pz 444 0.122342 16 F pz 3 0.120071 1 F px Vector 56 Occ=2.000000D+00 E=-4.659449D-01 MO Center= -1.3D-01, -3.7D-01, -9.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.374198 7 C s 152 -0.166391 6 F px 210 0.151812 8 F px 101 -0.150915 4 C s 156 -0.147347 6 F px 153 -0.140228 6 F py 241 -0.134024 9 F pz 214 0.131323 8 F px 326 0.127313 12 F px 157 -0.126584 6 F py Vector 57 Occ=2.000000D+00 E=-4.634150D-01 MO Center= 5.8D-01, -2.6D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.236187 11 F py 302 0.210066 11 F py 294 0.164810 11 F py 414 -0.151207 15 F py 188 0.149096 7 C s 152 0.140118 6 F px 125 -0.135293 5 F pz 418 -0.133611 15 F py 156 0.127115 6 F px 129 -0.118876 5 F pz Vector 58 Occ=2.000000D+00 E=-4.575905D-01 MO Center= 4.6D-01, 2.2D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.382006 10 C s 101 0.257284 4 C s 326 0.257386 12 F px 330 0.231209 12 F px 43 -0.197878 2 C s 322 0.180167 12 F px 298 -0.178215 11 F py 362 -0.163745 13 C s 302 -0.158260 11 F py 188 -0.148072 7 C s Vector 59 Occ=2.000000D+00 E=-4.569474D-01 MO Center= 3.4D-01, -3.1D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.269075 9 F py 275 0.269158 10 C s 244 0.237700 9 F py 212 -0.202540 8 F pz 236 0.187501 9 F py 216 -0.179668 8 F pz 208 -0.141451 8 F pz 443 -0.126596 16 F py 210 0.125663 8 F px 7 0.120908 1 F px Vector 60 Occ=2.000000D+00 E=-4.534901D-01 MO Center= 2.2D-01, -3.9D-02, 8.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.188658 14 F px 414 0.181038 15 F py 388 0.169239 14 F px 418 0.161254 15 F py 443 -0.153230 16 F py 101 0.149541 4 C s 447 -0.140012 16 F py 66 -0.133995 3 F py 380 0.131522 14 F px 410 0.126003 15 F py Vector 61 Occ=2.000000D+00 E=-4.505196D-01 MO Center= -4.1D-01, 2.0D-01, 1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.216282 4 C s 414 0.155498 15 F py 362 -0.139794 13 C s 418 0.139441 15 F py 384 0.133891 14 F px 444 -0.129312 16 F pz 66 0.127658 3 F py 65 0.126165 3 F px 124 -0.125923 5 F py 388 0.122545 14 F px Vector 62 Occ=2.000000D+00 E=-4.468563D-01 MO Center= -1.2D+00, 1.1D+00, -7.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.220431 3 F pz 8 0.210749 1 F py 71 -0.193182 3 F pz 9 -0.190931 1 F pz 12 0.188630 1 F py 13 -0.165781 1 F pz 63 -0.152603 3 F pz 4 0.147706 1 F py 66 -0.141022 3 F py 153 -0.133490 6 F py Vector 63 Occ=2.000000D+00 E=-4.300937D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.188452 10 C s 7 0.158935 1 F px 239 -0.144180 9 F px 11 0.139070 1 F px 101 -0.138777 4 C s 123 0.136674 5 F px 243 -0.135063 9 F px 444 0.122908 16 F pz 127 0.119947 5 F px 65 0.118322 3 F px Vector 64 Occ=2.000000D+00 E=-3.977181D-01 MO Center= 2.7D-01, 2.4D-01, 3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172290 10 C pz 328 -0.159939 12 F pz 299 -0.152087 11 F pz 332 -0.152024 12 F pz 303 -0.148857 11 F pz 362 0.144262 13 C s 275 -0.133720 10 C s 357 -0.118726 13 C pz 266 0.117267 10 C pz 65 -0.116206 3 F px Vector 65 Occ=2.000000D+00 E=-3.765494D-01 MO Center= -7.0D-01, 2.1D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.194875 4 C s 43 -0.167246 2 C s 181 -0.151242 7 C px 94 0.145579 4 C px 95 -0.136594 4 C py 65 0.122447 3 F px 275 -0.121450 10 C s 7 0.119045 1 F px 99 -0.119619 4 C py 239 0.116973 9 F px Vector 66 Occ=0.000000D+00 E=-1.552552D-02 MO Center= -1.4D+00, 9.4D-01, -9.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.613108 4 C s 43 -2.795531 2 C s 468 2.004407 17 H s 188 -1.873970 7 C s 275 -1.186313 10 C s 102 0.758645 4 C px 189 0.748600 7 C px 362 0.732476 13 C s 45 0.630537 2 C py 467 0.551544 17 H s Vector 67 Occ=0.000000D+00 E=-1.297282D-02 MO Center= -4.4D-02, -2.1D-01, -6.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.025626 2 C s 362 1.911403 13 C s 188 -1.508811 7 C s 101 -1.261444 4 C s 275 -1.104415 10 C s 103 -0.686031 4 C py 278 -0.588639 10 C pz 184 0.502025 7 C s 45 -0.493934 2 C py 365 -0.468463 13 C pz Vector 68 Occ=0.000000D+00 E=-4.071843D-03 MO Center= -2.5D+00, -4.9D-02, -7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.890244 17 H s 43 -2.460657 2 C s 188 -1.474015 7 C s 101 1.163492 4 C s 44 1.146487 2 C px 362 0.645330 13 C s 39 -0.568181 2 C s 190 -0.531576 7 C py 467 0.513196 17 H s 333 0.411711 12 F s Vector 69 Occ=0.000000D+00 E= 1.173225D-02 MO Center= 4.5D-01, 1.8D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.951165 10 C s 362 -2.865324 13 C s 43 -2.382958 2 C s 358 -1.486759 13 C s 188 -1.319979 7 C s 276 -1.325422 10 C px 277 -0.803029 10 C py 420 0.779921 15 F s 189 -0.682334 7 C px 468 0.611372 17 H s Vector 70 Occ=0.000000D+00 E= 3.072490D-02 MO Center= -5.0D-01, -6.6D-02, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.808664 4 C s 43 -4.704094 2 C s 103 1.906381 4 C py 362 -1.422675 13 C s 44 -1.303750 2 C px 45 1.293230 2 C py 102 1.282286 4 C px 191 1.222285 7 C pz 275 -0.862298 10 C s 184 -0.732543 7 C s Vector 71 Occ=0.000000D+00 E= 3.722292D-02 MO Center= -9.9D-01, 7.6D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.024862 4 C s 188 -5.024749 7 C s 43 -2.254711 2 C s 362 1.926327 13 C s 45 1.605719 2 C py 103 1.310496 4 C py 190 -1.283040 7 C py 39 1.192054 2 C s 358 1.044416 13 C s 72 -0.971933 3 F s Vector 72 Occ=0.000000D+00 E= 4.080476D-02 MO Center= 6.5D-01, -1.1D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.284234 13 C s 275 6.841436 10 C s 188 4.829926 7 C s 101 -3.516823 4 C s 365 3.117509 13 C pz 278 2.596793 10 C pz 358 1.592322 13 C s 190 1.516846 7 C py 276 -1.314635 10 C px 277 -1.285163 10 C py Vector 73 Occ=0.000000D+00 E= 5.064553D-02 MO Center= 2.4D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.543174 10 C s 43 9.135109 2 C s 188 -9.077447 7 C s 101 -5.327182 4 C s 362 -3.957272 13 C s 103 -3.602079 4 C py 191 -3.081509 7 C pz 276 -2.420078 10 C px 45 -2.069023 2 C py 468 -1.631500 17 H s Vector 74 Occ=0.000000D+00 E= 5.221041D-02 MO Center= -3.7D-02, 5.1D-01, 5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.033003 4 C s 275 -5.580141 10 C s 43 -4.453237 2 C s 362 3.124880 13 C s 103 1.618119 4 C py 277 1.503220 10 C py 188 -1.485008 7 C s 363 1.484060 13 C px 276 1.422999 10 C px 468 1.281620 17 H s Vector 75 Occ=0.000000D+00 E= 6.587594D-02 MO Center= 2.3D-01, 2.6D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.848335 10 C s 362 -4.352726 13 C s 276 -2.445559 10 C px 189 -1.493882 7 C px 102 -1.286329 4 C px 45 1.178646 2 C py 365 1.170269 13 C pz 271 -1.039567 10 C s 46 -0.916334 2 C pz 188 -0.898301 7 C s Vector 76 Occ=0.000000D+00 E= 6.825521D-02 MO Center= 3.7D-02, -6.0D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.996612 7 C s 101 -18.089224 4 C s 275 -14.637805 10 C s 43 6.979030 2 C s 102 -4.381673 4 C px 362 4.390023 13 C s 276 3.592654 10 C px 190 3.265752 7 C py 191 3.127013 7 C pz 103 -2.987266 4 C py Vector 77 Occ=0.000000D+00 E= 7.238625D-02 MO Center= -3.9D-01, -4.9D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.375137 4 C s 188 -7.716333 7 C s 275 6.931355 10 C s 362 -4.497821 13 C s 43 -3.650834 2 C s 104 2.939114 4 C pz 191 -2.696518 7 C pz 103 1.731679 4 C py 102 1.585772 4 C px 365 1.564596 13 C pz Vector 78 Occ=0.000000D+00 E= 7.636927D-02 MO Center= -3.4D-01, 3.1D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.607730 4 C s 43 -14.348295 2 C s 188 -7.322681 7 C s 103 4.185696 4 C py 45 3.219828 2 C py 468 3.002462 17 H s 275 2.296734 10 C s 190 -1.818772 7 C py 364 -1.732810 13 C py 97 -1.613560 4 C s Vector 79 Occ=0.000000D+00 E= 9.023065D-02 MO Center= 1.7D-01, -5.4D-01, 1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.773464 2 C s 101 -1.654547 4 C s 104 1.661628 4 C pz 363 -1.645838 13 C px 276 1.551042 10 C px 190 -1.292147 7 C py 364 1.251975 13 C py 46 -1.244844 2 C pz 102 1.173880 4 C px 191 1.110670 7 C pz Vector 80 Occ=0.000000D+00 E= 9.641789D-02 MO Center= -2.3D-01, -1.0D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.617888 2 C s 362 4.107672 13 C s 101 -3.494919 4 C s 468 -2.993884 17 H s 365 -2.221548 13 C pz 277 -2.133008 10 C py 45 -2.032614 2 C py 188 -1.869361 7 C s 184 -1.743733 7 C s 39 1.710353 2 C s Vector 81 Occ=0.000000D+00 E= 9.921541D-02 MO Center= -9.9D-02, 1.1D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.774936 10 C s 277 -3.761013 10 C py 43 -3.404761 2 C s 362 -3.200625 13 C s 191 -2.651785 7 C pz 102 -2.633219 4 C px 45 2.199810 2 C py 101 2.183623 4 C s 189 -1.941422 7 C px 188 -1.817698 7 C s Vector 82 Occ=0.000000D+00 E= 1.038705D-01 MO Center= -4.9D-01, 4.4D-01, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.835769 4 C s 275 -9.178921 10 C s 102 5.220364 4 C px 44 -4.562455 2 C px 276 3.291690 10 C px 468 -3.247702 17 H s 278 2.630989 10 C pz 277 2.178681 10 C py 43 -1.955563 2 C s 159 -1.468254 6 F s Vector 83 Occ=0.000000D+00 E= 1.061709D-01 MO Center= -1.4D+00, 1.5D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.525861 4 C s 188 -12.850915 7 C s 43 -10.361687 2 C s 468 5.354456 17 H s 189 3.855045 7 C px 102 3.812119 4 C px 275 -2.370191 10 C s 362 2.048530 13 C s 104 -1.987563 4 C pz 44 1.852581 2 C px Vector 84 Occ=0.000000D+00 E= 1.100436D-01 MO Center= -4.0D-01, 4.1D-02, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.005071 10 C s 362 -12.282607 13 C s 188 -7.432296 7 C s 365 3.987660 13 C pz 468 -4.007055 17 H s 104 -3.176695 4 C pz 101 2.646690 4 C s 271 2.078588 10 C s 276 -2.038417 10 C px 44 -1.942176 2 C px Vector 85 Occ=0.000000D+00 E= 1.162485D-01 MO Center= -6.9D-01, 3.5D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.475040 2 C s 275 -4.080175 10 C s 278 2.234320 10 C pz 101 -2.038766 4 C s 277 1.757628 10 C py 46 1.581418 2 C pz 45 -1.477734 2 C py 276 1.419272 10 C px 364 -1.326686 13 C py 190 -1.217871 7 C py Vector 86 Occ=0.000000D+00 E= 1.176286D-01 MO Center= -1.1D+00, 5.0D-01, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.883808 4 C s 43 -10.358313 2 C s 103 4.606725 4 C py 468 -4.545532 17 H s 45 4.501197 2 C py 102 -3.834426 4 C px 44 -3.350816 2 C px 362 2.116637 13 C s 46 -1.801302 2 C pz 275 1.504200 10 C s Vector 87 Occ=0.000000D+00 E= 1.293658D-01 MO Center= 2.1D-01, 1.1D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.694864 10 C s 188 -22.007941 7 C s 362 -22.106548 13 C s 101 18.555826 4 C s 43 -12.201232 2 C s 191 -7.080117 7 C pz 278 6.380799 10 C pz 365 5.071711 13 C pz 276 -4.851025 10 C px 190 -4.463749 7 C py Vector 88 Occ=0.000000D+00 E= 1.407106D-01 MO Center= 4.8D-01, -1.3D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.816404 4 C s 188 -17.275785 7 C s 189 13.902122 7 C px 275 -7.883853 10 C s 102 6.451835 4 C px 43 -4.655209 2 C s 276 -3.812373 10 C px 278 3.806306 10 C pz 44 -3.131360 2 C px 190 3.013297 7 C py Vector 89 Occ=0.000000D+00 E= 1.502027D-01 MO Center= -9.0D-02, -1.0D-01, -6.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 65.211952 7 C s 275 -39.441776 10 C s 101 -18.009238 4 C s 102 -10.948184 4 C px 278 10.813416 10 C pz 191 9.510392 7 C pz 43 -9.172336 2 C s 276 8.366195 10 C px 190 6.249647 7 C py 104 -5.194578 4 C pz Vector 90 Occ=0.000000D+00 E= 1.566790D-01 MO Center= 3.6D-01, -1.7D-02, 7.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.821546 13 C s 43 -17.122450 2 C s 278 -13.195286 10 C pz 189 -9.921675 7 C px 103 8.385139 4 C py 102 -7.655533 4 C px 275 -6.872513 10 C s 190 -6.077585 7 C py 365 -5.357782 13 C pz 45 4.435277 2 C py Vector 91 Occ=0.000000D+00 E= 1.595024D-01 MO Center= 6.4D-01, -2.2D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -38.999977 10 C s 101 38.274679 4 C s 362 13.800229 13 C s 189 13.020746 7 C px 188 -11.297507 7 C s 191 7.915714 7 C pz 277 7.772566 10 C py 102 7.647540 4 C px 276 4.778005 10 C px 43 -4.198834 2 C s Vector 92 Occ=0.000000D+00 E= 1.655675D-01 MO Center= 3.1D-01, 7.7D-02, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.596956 2 C s 188 16.438995 7 C s 362 -15.047315 13 C s 278 12.267193 10 C pz 275 -10.544654 10 C s 101 -8.540215 4 C s 103 -7.850181 4 C py 189 7.714704 7 C px 191 6.329234 7 C pz 102 5.851234 4 C px Vector 93 Occ=0.000000D+00 E= 1.708189D-01 MO Center= -5.2D-01, -2.8D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.561605 2 C s 188 -29.825693 7 C s 101 -20.801957 4 C s 103 -12.647142 4 C py 362 10.874559 13 C s 45 -6.993372 2 C py 191 -6.541312 7 C pz 102 5.240945 4 C px 189 5.208116 7 C px 44 3.856020 2 C px Vector 94 Occ=0.000000D+00 E= 1.805647D-01 MO Center= 3.0D-01, -2.6D-01, 7.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.300014 7 C s 101 -15.630705 4 C s 362 -13.034665 13 C s 43 7.361175 2 C s 278 6.214936 10 C pz 103 -3.509113 4 C py 365 3.260619 13 C pz 190 2.831593 7 C py 271 1.974698 10 C s 191 1.590931 7 C pz Vector 95 Occ=0.000000D+00 E= 1.864763D-01 MO Center= -5.8D-01, 6.8D-01, -5.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.141995 2 C s 362 -9.011725 13 C s 189 8.291399 7 C px 102 7.601831 4 C px 275 -6.366703 10 C s 278 5.837456 10 C pz 188 -5.716658 7 C s 101 5.416103 4 C s 103 -4.690168 4 C py 45 -3.781036 2 C py Vector 96 Occ=0.000000D+00 E= 1.894789D-01 MO Center= 4.7D-03, -1.1D-01, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.568062 10 C s 362 -31.113632 13 C s 188 -30.865384 7 C s 101 28.555066 4 C s 276 -7.919375 10 C px 365 7.806035 13 C pz 43 -7.086488 2 C s 102 6.157798 4 C px 278 4.694232 10 C pz 189 3.669526 7 C px Vector 97 Occ=0.000000D+00 E= 2.001245D-01 MO Center= -1.6D+00, 4.4D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.182324 4 C s 43 -29.468134 2 C s 188 -22.615402 7 C s 362 10.987142 13 C s 275 -9.342298 10 C s 103 8.783138 4 C py 45 6.393069 2 C py 102 5.407960 4 C px 278 -4.951127 10 C pz 97 -3.533322 4 C s Vector 98 Occ=0.000000D+00 E= 2.097451D-01 MO Center= -3.8D-01, 1.3D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.365223 4 C s 188 -17.987290 7 C s 43 -10.728728 2 C s 362 -8.176640 13 C s 275 6.686175 10 C s 102 6.364159 4 C px 189 6.294437 7 C px 468 4.338442 17 H s 39 -4.056890 2 C s 467 3.153710 17 H s Vector 99 Occ=0.000000D+00 E= 2.158655D-01 MO Center= 4.9D-02, -1.1D-01, 1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.573135 10 C s 43 18.900711 2 C s 101 -18.172139 4 C s 362 -17.141299 13 C s 188 -6.971314 7 C s 103 -6.491621 4 C py 278 4.580602 10 C pz 276 -4.159963 10 C px 45 -3.765844 2 C py 365 3.736253 13 C pz Vector 100 Occ=0.000000D+00 E= 2.216686D-01 MO Center= -4.4D-01, 6.1D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.072955 2 C s 271 -3.328203 10 C s 362 -3.199025 13 C s 189 2.561140 7 C px 101 2.242983 4 C s 278 2.140319 10 C pz 102 1.861844 4 C px 190 1.869357 7 C py 39 1.809594 2 C s 103 -1.762673 4 C py Vector 101 Occ=0.000000D+00 E= 2.314466D-01 MO Center= 5.4D-01, -1.7D-01, -4.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.105515 7 C s 275 -27.019091 10 C s 101 -14.122697 4 C s 191 6.593436 7 C pz 278 4.273197 10 C pz 43 4.108199 2 C s 362 3.821283 13 C s 277 3.717597 10 C py 190 2.926586 7 C py 271 -2.876111 10 C s Vector 102 Occ=0.000000D+00 E= 2.360430D-01 MO Center= -2.1D-01, 6.4D-02, -9.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.085877 4 C s 188 -21.828829 7 C s 43 -13.556468 2 C s 275 12.741379 10 C s 362 -4.897808 13 C s 102 3.901374 4 C px 189 3.567440 7 C px 45 3.191258 2 C py 184 3.048142 7 C s 103 2.819335 4 C py Vector 103 Occ=0.000000D+00 E= 2.387015D-01 MO Center= -3.9D-01, 7.5D-03, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.531979 7 C s 101 -13.224560 4 C s 275 13.069698 10 C s 362 -11.690273 13 C s 189 -6.761996 7 C px 97 -5.855643 4 C s 102 -4.885232 4 C px 43 -4.337731 2 C s 39 4.134851 2 C s 365 3.270809 13 C pz Vector 104 Occ=0.000000D+00 E= 2.460688D-01 MO Center= 3.6D-01, 2.1D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.412026 4 C s 43 -9.629375 2 C s 358 9.159202 13 C s 362 -8.106581 13 C s 275 5.208164 10 C s 188 4.210699 7 C s 278 4.119167 10 C pz 449 -3.326889 16 F s 420 -2.796586 15 F s 365 2.506611 13 C pz Vector 105 Occ=0.000000D+00 E= 2.495976D-01 MO Center= -2.4D-01, 2.3D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.971039 4 C s 275 -23.294112 10 C s 43 -11.785020 2 C s 189 6.364778 7 C px 362 5.844278 13 C s 191 4.853262 7 C pz 277 4.585686 10 C py 358 -4.053520 13 C s 103 3.719306 4 C py 97 -3.616202 4 C s Vector 106 Occ=0.000000D+00 E= 2.534666D-01 MO Center= 1.1D-01, -1.0D-01, 3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.837291 10 C s 188 -6.930348 7 C s 43 5.152789 2 C s 101 -3.084674 4 C s 362 -2.655146 13 C s 276 -2.600871 10 C px 97 2.206148 4 C s 130 -1.905515 5 F s 103 -1.655615 4 C py 104 -1.561910 4 C pz Vector 107 Occ=0.000000D+00 E= 2.653486D-01 MO Center= 1.1D-01, -4.6D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.917138 4 C s 188 -11.229018 7 C s 43 -7.028754 2 C s 358 6.404254 13 C s 184 -5.448823 7 C s 102 2.780589 4 C px 246 2.703328 9 F s 189 2.654987 7 C px 97 -2.293367 4 C s 391 -2.097120 14 F s Vector 108 Occ=0.000000D+00 E= 2.705768D-01 MO Center= 4.5D-01, -3.4D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.080121 4 C s 188 -22.090730 7 C s 275 18.596729 10 C s 43 -16.347029 2 C s 362 -10.323972 13 C s 184 6.190096 7 C s 102 4.064454 4 C px 189 3.872459 7 C px 103 3.835325 4 C py 276 -3.651751 10 C px Vector 109 Occ=0.000000D+00 E= 2.742370D-01 MO Center= 5.9D-01, 6.6D-01, 4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.251926 10 C s 188 12.563144 7 C s 271 6.423672 10 C s 101 -5.823896 4 C s 362 5.263673 13 C s 39 -3.566167 2 C s 43 3.082800 2 C s 276 3.056476 10 C px 97 -2.776246 4 C s 304 -2.575946 11 F s Vector 110 Occ=0.000000D+00 E= 2.816807D-01 MO Center= -4.1D-02, -5.4D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 30.988506 10 C s 362 -16.823238 13 C s 101 -14.956505 4 C s 189 -5.324119 7 C px 365 4.955091 13 C pz 191 -4.613622 7 C pz 43 4.216871 2 C s 276 -4.205297 10 C px 277 -3.892905 10 C py 358 3.824188 13 C s Vector 111 Occ=0.000000D+00 E= 2.912792D-01 MO Center= -2.1D-02, 3.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.770696 4 C s 188 -22.853238 7 C s 275 -11.928642 10 C s 189 8.733192 7 C px 39 -8.474715 2 C s 102 6.845097 4 C px 271 -5.151251 10 C s 468 5.082828 17 H s 44 4.549731 2 C px 304 3.608933 11 F s Vector 112 Occ=0.000000D+00 E= 3.021851D-01 MO Center= -3.2D-01, -3.7D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.693496 7 C s 101 -18.097761 4 C s 275 -12.461203 10 C s 102 -4.969326 4 C px 191 4.381803 7 C pz 276 3.561883 10 C px 190 3.453245 7 C py 103 -3.426952 4 C py 278 3.306206 10 C pz 189 -3.069660 7 C px Vector 113 Occ=0.000000D+00 E= 3.103304D-01 MO Center= 1.7D-01, -3.4D-01, 7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.271948 7 C s 275 -18.677735 10 C s 101 12.324423 4 C s 43 -8.769050 2 C s 97 6.764064 4 C s 191 6.576343 7 C pz 278 5.848509 10 C pz 362 -5.474898 13 C s 159 -3.525112 6 F s 184 -3.341657 7 C s Vector 114 Occ=0.000000D+00 E= 3.130011D-01 MO Center= -4.3D-02, -5.3D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.661679 7 C s 275 -14.345360 10 C s 43 -4.640264 2 C s 191 4.602967 7 C pz 101 3.971128 4 C s 358 -3.709257 13 C s 190 3.415870 7 C py 103 2.914842 4 C py 276 2.882340 10 C px 246 -2.407746 9 F s Vector 115 Occ=0.000000D+00 E= 3.169967D-01 MO Center= 2.3D-01, 5.1D-01, -3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.540402 10 C s 184 4.456575 7 C s 101 -4.006097 4 C s 276 -2.190146 10 C px 104 -2.102803 4 C pz 39 -2.092309 2 C s 72 1.941488 3 F s 102 -1.941586 4 C px 358 1.902105 13 C s 420 -1.891173 15 F s Vector 116 Occ=0.000000D+00 E= 3.212211D-01 MO Center= 8.5D-01, 2.3D-01, 8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.273100 10 C s 101 -8.253912 4 C s 188 5.480296 7 C s 276 -3.991353 10 C px 362 -3.472656 13 C s 189 -2.796266 7 C px 39 -2.779320 2 C s 391 -2.761562 14 F s 184 -2.448758 7 C s 271 2.371719 10 C s Vector 117 Occ=0.000000D+00 E= 3.269118D-01 MO Center= 5.5D-01, 3.1D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.389364 10 C s 358 -3.726436 13 C s 44 2.962146 2 C px 101 -2.667539 4 C s 39 -2.344998 2 C s 188 -2.270906 7 C s 468 2.152105 17 H s 190 -1.961106 7 C py 184 -1.924107 7 C s 363 1.810523 13 C px Vector 118 Occ=0.000000D+00 E= 3.309583D-01 MO Center= 3.3D-01, -4.7D-01, 9.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.337272 4 C s 43 -4.708875 2 C s 362 -4.692432 13 C s 188 3.233367 7 C s 278 2.973330 10 C pz 102 2.270685 4 C px 97 -2.064062 4 C s 39 -1.590081 2 C s 358 1.565799 13 C s 420 1.537307 15 F s Vector 119 Occ=0.000000D+00 E= 3.341367D-01 MO Center= 4.9D-01, 1.7D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.012042 4 C s 362 -7.802247 13 C s 278 6.222506 10 C pz 102 3.611810 4 C px 43 -3.571689 2 C s 97 3.182573 4 C s 189 2.707885 7 C px 271 -2.569158 10 C s 159 -2.384557 6 F s 103 2.224689 4 C py Vector 120 Occ=0.000000D+00 E= 3.398540D-01 MO Center= -3.1D-01, -1.6D-01, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.519265 10 C s 362 -13.745532 13 C s 101 -5.659763 4 C s 188 5.308909 7 C s 102 -4.039630 4 C px 278 3.364627 10 C pz 277 -3.337149 10 C py 365 2.803012 13 C pz 276 -2.581929 10 C px 304 -2.337879 11 F s Vector 121 Occ=0.000000D+00 E= 3.520302D-01 MO Center= -6.5D-01, -2.6D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.876543 2 C s 101 -10.460955 4 C s 275 -4.205534 10 C s 102 3.421798 4 C px 103 -3.346196 4 C py 39 2.909529 2 C s 104 2.661807 4 C pz 188 2.657222 7 C s 14 -2.374876 1 F s 276 2.354455 10 C px Vector 122 Occ=0.000000D+00 E= 3.558685D-01 MO Center= -2.0D-01, 3.4D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.897689 13 C s 101 -3.095019 4 C s 97 2.812475 4 C s 43 2.476117 2 C s 278 -2.424830 10 C pz 188 -2.157175 7 C s 44 -2.098888 2 C px 14 1.968035 1 F s 191 1.959982 7 C pz 468 -1.726401 17 H s Vector 123 Occ=0.000000D+00 E= 3.559439D-01 MO Center= -3.4D-01, 7.4D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -3.498346 4 C px 271 3.452472 10 C s 43 3.317006 2 C s 101 -3.314416 4 C s 72 -2.257761 3 F s 191 -2.018759 7 C pz 39 2.008451 2 C s 217 1.882129 8 F s 190 1.706812 7 C py 278 1.420834 10 C pz Vector 124 Occ=0.000000D+00 E= 3.634515D-01 MO Center= 1.1D-01, -4.3D-01, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.279634 7 C pz 43 4.078272 2 C s 189 4.098320 7 C px 101 -3.478766 4 C s 362 -3.220191 13 C s 130 2.310867 5 F s 104 -2.227159 4 C pz 103 -2.058402 4 C py 188 2.045614 7 C s 333 -1.994732 12 F s Vector 125 Occ=0.000000D+00 E= 3.675371D-01 MO Center= 4.4D-02, -6.3D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.893340 10 C s 188 -5.909964 7 C s 101 4.725040 4 C s 190 -3.911584 7 C py 362 -3.801004 13 C s 102 -3.504153 4 C px 278 3.089702 10 C pz 39 2.745439 2 C s 43 -2.694535 2 C s 246 2.498224 9 F s Vector 126 Occ=0.000000D+00 E= 3.721101D-01 MO Center= -6.0D-02, 6.6D-02, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.543273 2 C s 101 -9.577615 4 C s 103 -4.797540 4 C py 39 4.605867 2 C s 97 -4.357573 4 C s 277 -4.112346 10 C py 278 -3.411679 10 C pz 190 2.892576 7 C py 364 2.804182 13 C py 391 2.421053 14 F s Vector 127 Occ=0.000000D+00 E= 3.736235D-01 MO Center= -9.2D-01, 6.7D-01, 9.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.753083 13 C s 43 -7.898568 2 C s 468 4.256507 17 H s 97 -4.213963 4 C s 275 -4.219522 10 C s 184 2.578129 7 C s 358 -2.430176 13 C s 365 -2.359082 13 C pz 277 -2.278000 10 C py 44 2.171276 2 C px Vector 128 Occ=0.000000D+00 E= 3.839728D-01 MO Center= 9.5D-02, 2.0D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.635704 10 C s 362 -6.153560 13 C s 276 -5.780562 10 C px 43 -5.422577 2 C s 104 4.636487 4 C pz 184 -4.656929 7 C s 271 3.101115 10 C s 101 2.929320 4 C s 191 -2.795469 7 C pz 189 2.654127 7 C px Vector 129 Occ=0.000000D+00 E= 3.860837D-01 MO Center= -1.7D-01, 1.0D-01, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.781093 2 C s 101 -6.113515 4 C s 104 -5.277272 4 C pz 189 5.232919 7 C px 103 -4.010838 4 C py 275 -3.909201 10 C s 39 3.864352 2 C s 188 3.768643 7 C s 278 3.544932 10 C pz 191 3.488961 7 C pz Vector 130 Occ=0.000000D+00 E= 3.941527D-01 MO Center= -3.9D-01, 5.4D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.077233 4 C s 43 -21.920829 2 C s 275 -8.530808 10 C s 362 -7.747244 13 C s 188 7.030939 7 C s 191 3.945598 7 C pz 45 3.717793 2 C py 420 3.588687 15 F s 189 3.533724 7 C px 271 3.388098 10 C s Vector 131 Occ=0.000000D+00 E= 4.061772D-01 MO Center= 1.5D-01, -3.7D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.296377 7 C s 43 16.765974 2 C s 189 12.780582 7 C px 275 -10.048522 10 C s 103 -9.006039 4 C py 101 7.398071 4 C s 102 7.373674 4 C px 278 5.918606 10 C pz 362 5.490617 13 C s 190 5.046277 7 C py Vector 132 Occ=0.000000D+00 E= 4.093155D-01 MO Center= -1.2D-01, -7.9D-02, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.724413 7 C s 275 -22.544164 10 C s 278 10.801970 10 C pz 191 7.689508 7 C pz 190 7.446189 7 C py 362 -6.256805 13 C s 101 -5.545632 4 C s 104 -4.349547 4 C pz 189 3.704480 7 C px 246 -3.400528 9 F s Vector 133 Occ=0.000000D+00 E= 4.135301D-01 MO Center= -1.1D-01, 2.3D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -28.909067 10 C s 188 26.970300 7 C s 362 13.689450 13 C s 43 11.030950 2 C s 101 -10.778428 4 C s 191 7.118764 7 C pz 271 -4.245778 10 C s 276 3.764122 10 C px 277 3.571167 10 C py 72 -3.494798 3 F s Vector 134 Occ=0.000000D+00 E= 4.179700D-01 MO Center= 2.7D-01, 1.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.190306 4 C s 188 -33.990035 7 C s 43 -17.922194 2 C s 362 10.247271 13 C s 275 -8.967627 10 C s 189 8.708254 7 C px 102 6.427782 4 C px 103 6.448481 4 C py 278 -5.238116 10 C pz 190 -4.730640 7 C py Vector 135 Occ=0.000000D+00 E= 4.236250D-01 MO Center= 3.8D-01, -1.9D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.956151 7 C s 101 -19.159398 4 C s 275 -18.198297 10 C s 43 9.491666 2 C s 271 6.793173 10 C s 190 5.393347 7 C py 358 -4.495876 13 C s 103 -3.934958 4 C py 276 3.615704 10 C px 304 -3.612452 11 F s Vector 136 Occ=0.000000D+00 E= 4.285087D-01 MO Center= 2.4D-01, -4.3D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.944549 7 C s 101 -20.896828 4 C s 275 -20.479399 10 C s 276 5.731261 10 C px 102 -5.347197 4 C px 278 5.199932 10 C pz 97 4.737777 4 C s 449 4.492428 16 F s 43 3.894849 2 C s 362 -3.767297 13 C s Vector 137 Occ=0.000000D+00 E= 4.408951D-01 MO Center= -1.1D-01, -1.5D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 30.802134 10 C s 101 -24.556261 4 C s 362 -21.802982 13 C s 43 19.666011 2 C s 103 -8.990355 4 C py 188 -7.417476 7 C s 278 5.186704 10 C pz 276 -5.141544 10 C px 45 -4.585933 2 C py 365 4.467614 13 C pz Vector 138 Occ=0.000000D+00 E= 4.426423D-01 MO Center= 7.0D-02, -6.0D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 57.845594 7 C s 275 -47.957610 10 C s 101 -33.980473 4 C s 362 33.528172 13 C s 102 -12.098411 4 C px 189 -10.678314 7 C px 43 -10.583723 2 C s 365 -7.996434 13 C pz 276 7.418200 10 C px 278 -6.939805 10 C pz Vector 139 Occ=0.000000D+00 E= 4.528926D-01 MO Center= 3.8D-01, 1.7D-02, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.222764 10 C s 188 -23.710597 7 C s 362 -18.065858 13 C s 101 -16.367960 4 C s 191 -9.085438 7 C pz 43 8.342921 2 C s 276 -6.131282 10 C px 189 -6.079251 7 C px 277 -5.530972 10 C py 365 4.035373 13 C pz Vector 140 Occ=0.000000D+00 E= 4.601381D-01 MO Center= 2.7D-01, 3.1D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.709497 10 C s 188 -23.408637 7 C s 43 -12.497253 2 C s 189 -9.842163 7 C px 191 -9.727533 7 C pz 278 -7.066613 10 C pz 276 -6.636159 10 C px 102 -5.847306 4 C px 277 -5.135824 10 C py 362 -3.999006 13 C s Vector 141 Occ=0.000000D+00 E= 4.699253D-01 MO Center= -3.1D-02, -2.0D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.577607 10 C s 188 -27.959888 7 C s 101 26.464453 4 C s 362 -20.944572 13 C s 43 -12.449074 2 C s 184 -10.618665 7 C s 276 -7.301248 10 C px 333 -4.916542 12 F s 365 4.909407 13 C pz 102 4.276987 4 C px Vector 142 Occ=0.000000D+00 E= 4.792238D-01 MO Center= -1.7D-01, -6.3D-02, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.944538 7 C s 101 -30.022620 4 C s 362 -16.422836 13 C s 275 13.817112 10 C s 184 12.016677 7 C s 97 -11.371955 4 C s 102 -7.246070 4 C px 246 -6.961187 9 F s 278 6.821755 10 C pz 189 -6.108599 7 C px Vector 143 Occ=0.000000D+00 E= 4.837822D-01 MO Center= 4.3D-01, -1.7D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.879861 4 C s 362 14.072193 13 C s 43 -12.718930 2 C s 188 -8.303158 7 C s 275 -8.155630 10 C s 278 -6.618161 10 C pz 103 5.544202 4 C py 190 -4.519757 7 C py 271 3.030173 10 C s 333 3.001791 12 F s Vector 144 Occ=0.000000D+00 E= 5.020804D-01 MO Center= -1.9D-01, 2.0D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.887427 4 C s 43 -31.772145 2 C s 275 21.098703 10 C s 362 -18.593558 13 C s 103 8.569390 4 C py 39 -8.058863 2 C s 184 -7.453324 7 C s 188 -7.386658 7 C s 45 6.242511 2 C py 130 -5.140034 5 F s Vector 145 Occ=0.000000D+00 E= 5.073905D-01 MO Center= -3.3D-01, 4.0D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.445995 10 C s 101 20.351763 4 C s 188 -18.106550 7 C s 362 -15.868081 13 C s 97 9.386456 4 C s 43 -8.179333 2 C s 333 -6.809061 12 F s 130 -5.905567 5 F s 276 -5.487005 10 C px 277 -4.628475 10 C py Vector 146 Occ=0.000000D+00 E= 5.211667D-01 MO Center= 3.1D-01, -2.2D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.854447 7 C s 362 -18.533843 13 C s 101 -17.068397 4 C s 271 -16.342791 10 C s 97 -7.760451 4 C s 278 7.317527 10 C pz 217 -6.874746 8 F s 102 -6.406645 4 C px 189 -6.368389 7 C px 190 6.396179 7 C py Vector 147 Occ=0.000000D+00 E= 5.337262D-01 MO Center= 4.6D-02, 3.9D-02, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.389606 4 C s 271 14.931082 10 C s 43 -9.885236 2 C s 275 -9.879674 10 C s 184 -9.518446 7 C s 39 -7.326593 2 C s 358 -5.786169 13 C s 103 5.139817 4 C py 130 -4.592274 5 F s 333 -4.577699 12 F s Vector 148 Occ=0.000000D+00 E= 5.496587D-01 MO Center= -1.1D+00, 3.1D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 57.930260 4 C s 43 -36.525095 2 C s 275 -18.784330 10 C s 358 11.715893 13 C s 103 10.277264 4 C py 39 -10.104959 2 C s 45 6.947306 2 C py 188 -6.300371 7 C s 189 6.219720 7 C px 191 5.265410 7 C pz Vector 149 Occ=0.000000D+00 E= 5.654641D-01 MO Center= -6.7D-01, 4.8D-01, -4.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.965268 7 C s 358 -9.334430 13 C s 97 8.322921 4 C s 101 7.449217 4 C s 274 6.605239 10 C pz 43 -4.529207 2 C s 42 3.896045 2 C pz 39 -3.855358 2 C s 14 -3.331098 1 F s 361 3.037251 13 C pz Vector 150 Occ=0.000000D+00 E= 5.694231D-01 MO Center= -6.7D-01, 5.0D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.707878 10 C s 188 -10.876564 7 C s 358 -9.633823 13 C s 362 -8.316358 13 C s 97 5.303771 4 C s 271 4.678359 10 C s 39 4.470737 2 C s 449 4.117612 16 F s 101 3.759226 4 C s 467 3.587564 17 H s Vector 151 Occ=0.000000D+00 E= 5.912655D-01 MO Center= -1.1D+00, 1.4D-01, -6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.362000 4 C s 43 -11.186672 2 C s 39 7.749831 2 C s 97 -7.420860 4 C s 275 -5.530324 10 C s 358 -4.343260 13 C s 184 -4.104088 7 C s 188 -4.097465 7 C s 98 3.590369 4 C px 102 3.321706 4 C px Vector 152 Occ=0.000000D+00 E= 6.130373D-01 MO Center= -1.0D+00, 5.9D-01, -8.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.394290 7 C s 184 -14.896139 7 C s 362 -9.741716 13 C s 39 -9.025418 2 C s 275 8.881426 10 C s 43 -8.692237 2 C s 271 6.854098 10 C s 358 5.704828 13 C s 101 -5.603027 4 C s 41 -5.042968 2 C py Vector 153 Occ=0.000000D+00 E= 6.264508D-01 MO Center= -9.6D-02, -2.3D-02, 3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.850184 4 C s 184 -10.186934 7 C s 358 -7.456578 13 C s 101 5.784137 4 C s 275 -5.186499 10 C s 391 5.162376 14 F s 185 5.015821 7 C px 271 -4.895802 10 C s 39 4.799843 2 C s 43 4.800566 2 C s Vector 154 Occ=0.000000D+00 E= 6.315015D-01 MO Center= -9.2D-02, 1.8D-01, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.152604 10 C s 275 14.545735 10 C s 188 -14.265561 7 C s 184 -11.036146 7 C s 358 8.445761 13 C s 101 6.680320 4 C s 449 -4.675539 16 F s 361 4.527570 13 C pz 97 4.464945 4 C s 420 -4.398026 15 F s Vector 155 Occ=0.000000D+00 E= 6.410610D-01 MO Center= 3.0D-01, -3.1D-01, 8.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.669760 13 C s 39 8.590280 2 C s 101 -5.460474 4 C s 99 -4.597661 4 C py 354 -4.261679 13 C s 420 -4.067371 15 F s 41 -3.959826 2 C py 98 3.296229 4 C px 274 3.285612 10 C pz 185 3.231123 7 C px Vector 156 Occ=0.000000D+00 E= 6.463586D-01 MO Center= 2.9D-01, -2.4D-01, 1.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.008169 13 C s 97 12.714119 4 C s 275 12.239798 10 C s 184 -10.582355 7 C s 101 -10.149832 4 C s 362 -6.501798 13 C s 271 -5.565217 10 C s 274 -5.519824 10 C pz 391 -5.188594 14 F s 185 -4.944678 7 C px Vector 157 Occ=0.000000D+00 E= 6.600230D-01 MO Center= -1.0D-01, -4.9D-01, -3.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.160437 7 C s 188 8.318054 7 C s 271 -5.135694 10 C s 180 -4.736337 7 C s 130 -4.420012 5 F s 246 -4.397373 9 F s 361 -4.047410 13 C pz 72 3.765481 3 F s 43 -3.581526 2 C s 39 -3.507846 2 C s Vector 158 Occ=0.000000D+00 E= 6.715970D-01 MO Center= 5.9D-01, -1.0D-01, 5.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.910331 7 C s 275 16.061972 10 C s 188 -14.606456 7 C s 358 11.369449 13 C s 101 9.574643 4 C s 362 -6.145052 13 C s 246 -6.067157 9 F s 97 -5.910778 4 C s 43 -5.809636 2 C s 180 -4.846154 7 C s Vector 159 Occ=0.000000D+00 E= 6.782266D-01 MO Center= -5.4D-01, 3.6D-01, -4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.037670 10 C s 39 16.023453 2 C s 101 -12.637696 4 C s 97 -9.953882 4 C s 188 7.287777 7 C s 358 -6.966638 13 C s 43 6.466842 2 C s 14 -6.006892 1 F s 304 -5.500474 11 F s 267 -4.916362 10 C s Vector 160 Occ=0.000000D+00 E= 6.884398D-01 MO Center= -6.1D-02, 4.0D-01, -5.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.044542 2 C s 101 14.225168 4 C s 275 12.706172 10 C s 362 -11.216632 13 C s 358 9.555108 13 C s 43 -8.892251 2 C s 184 7.556540 7 C s 188 7.228783 7 C s 72 -6.509693 3 F s 304 -5.459206 11 F s Vector 161 Occ=0.000000D+00 E= 6.957592D-01 MO Center= -2.2D-01, -1.8D-01, -4.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.582031 7 C s 97 22.372036 4 C s 271 21.103103 10 C s 101 -15.270393 4 C s 184 -13.745597 7 C s 39 -12.883664 2 C s 358 -10.330294 13 C s 333 -6.702719 12 F s 304 -6.592330 11 F s 362 -5.925564 13 C s Vector 162 Occ=0.000000D+00 E= 7.137320D-01 MO Center= 6.5D-02, 1.8D-01, 8.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.543334 13 C s 101 -18.659321 4 C s 271 -16.030857 10 C s 43 11.828721 2 C s 275 8.779694 10 C s 97 -6.480959 4 C s 159 5.702945 6 F s 420 -5.492587 15 F s 103 -4.950590 4 C py 354 -4.887518 13 C s Vector 163 Occ=0.000000D+00 E= 7.285043D-01 MO Center= 3.5D-01, -1.1D-01, -4.0D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.440335 10 C s 97 13.872452 4 C s 188 -12.717932 7 C s 271 -12.614464 10 C s 362 -10.116283 13 C s 39 -7.725378 2 C s 184 6.151383 7 C s 333 5.945550 12 F s 276 -4.217461 10 C px 217 -4.122944 8 F s Vector 164 Occ=0.000000D+00 E= 7.502433D-01 MO Center= 2.6D-01, -2.4D-01, 5.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.799751 10 C s 188 22.176503 7 C s 101 -12.138230 4 C s 184 -11.040486 7 C s 97 10.122222 4 C s 39 9.832279 2 C s 271 -9.002703 10 C s 43 7.877346 2 C s 130 -5.419794 5 F s 360 5.227204 13 C py Vector 165 Occ=0.000000D+00 E= 7.732695D-01 MO Center= -1.4D-01, 3.3D-02, 1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.185793 7 C s 39 -16.890966 2 C s 101 10.431967 4 C s 358 -9.515707 13 C s 275 9.450601 10 C s 188 -8.627273 7 C s 180 -5.551408 7 C s 217 -5.249130 8 F s 43 -5.141243 2 C s 35 4.437671 2 C s Vector 166 Occ=0.000000D+00 E= 7.856519D-01 MO Center= -9.1D-01, 3.5D-01, -4.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.217711 13 C s 275 -11.183433 10 C s 39 -10.831062 2 C s 188 9.932779 7 C s 97 7.617261 4 C s 271 -7.641357 10 C s 14 6.115346 1 F s 362 5.722564 13 C s 130 -4.800004 5 F s 217 4.231973 8 F s Vector 167 Occ=0.000000D+00 E= 7.997637D-01 MO Center= -9.1D-02, 2.6D-02, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.436073 4 C s 39 -22.329620 2 C s 358 17.261389 13 C s 271 -16.405132 10 C s 184 -12.266178 7 C s 43 -7.567003 2 C s 101 7.331916 4 C s 449 -5.827116 16 F s 93 -5.594170 4 C s 333 4.864911 12 F s Vector 168 Occ=0.000000D+00 E= 8.023242D-01 MO Center= 4.7D-01, 1.9D-02, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.213275 10 C s 358 -10.756795 13 C s 97 -10.341592 4 C s 275 -8.466483 10 C s 273 -4.342883 10 C py 362 4.028352 13 C s 185 -3.957428 7 C px 359 -3.687267 13 C px 39 -3.478114 2 C s 188 3.359860 7 C s Vector 169 Occ=0.000000D+00 E= 8.172342D-01 MO Center= -1.5D-01, -2.1D-01, -5.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.883934 7 C s 271 -22.798193 10 C s 39 -12.995443 2 C s 101 -12.581398 4 C s 43 8.411502 2 C s 358 6.416510 13 C s 97 -5.259531 4 C s 187 5.099848 7 C pz 180 -4.904579 7 C s 99 4.676181 4 C py Vector 170 Occ=0.000000D+00 E= 8.928263D-01 MO Center= -3.4D-01, 1.3D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.599716 4 C s 275 -5.352922 10 C s 185 -4.145990 7 C px 188 -3.716999 7 C s 358 -3.228980 13 C s 98 -3.107952 4 C px 130 -3.122136 5 F s 189 2.985258 7 C px 102 2.828660 4 C px 186 -2.788940 7 C py Vector 171 Occ=0.000000D+00 E= 9.163819D-01 MO Center= -2.6D-01, 9.4D-02, -5.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.818049 4 C s 271 -9.756245 10 C s 186 7.136719 7 C py 100 5.933205 4 C pz 130 -4.641020 5 F s 101 4.465226 4 C s 39 -4.423066 2 C s 273 -4.314127 10 C py 246 -4.252926 9 F s 272 3.733478 10 C px Vector 172 Occ=0.000000D+00 E= 9.767747D-01 MO Center= -5.1D-01, 2.5D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.304607 2 C s 271 6.553114 10 C s 275 5.751415 10 C s 40 4.701920 2 C px 362 -4.233744 13 C s 333 -4.059675 12 F s 101 4.001363 4 C s 273 3.779353 10 C py 98 -3.560520 4 C px 184 -3.106409 7 C s Vector 173 Occ=0.000000D+00 E= 9.830272D-01 MO Center= -5.3D-01, 2.7D-01, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.963417 13 C s 271 -6.196769 10 C s 188 -3.279111 7 C s 39 -3.125940 2 C s 184 2.661352 7 C s 97 2.610132 4 C s 304 2.471555 11 F s 43 2.331002 2 C s 275 2.246960 10 C s 100 2.154549 4 C pz Vector 174 Occ=0.000000D+00 E= 9.970778D-01 MO Center= -8.9D-01, 3.2D-01, -6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.388434 10 C s 188 -6.510167 7 C s 362 -6.421350 13 C s 101 5.369127 4 C s 100 4.251056 4 C pz 186 -3.665428 7 C py 159 3.622634 6 F s 187 -2.695726 7 C pz 42 -2.306408 2 C pz 97 2.232560 4 C s Vector 175 Occ=0.000000D+00 E= 1.021923D+00 MO Center= -5.0D-02, -7.6D-02, 4.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.752879 2 C s 97 -7.502953 4 C s 358 -5.820984 13 C s 362 -5.483481 13 C s 184 4.511325 7 C s 275 4.507752 10 C s 188 4.089654 7 C s 99 -3.998289 4 C py 272 -3.956987 10 C px 101 -3.169366 4 C s Vector 176 Occ=0.000000D+00 E= 1.029885D+00 MO Center= -2.8D-01, 2.6D-01, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.809405 7 C s 184 6.556871 7 C s 101 -5.504124 4 C s 272 4.808193 10 C px 362 -4.532361 13 C s 185 -3.537236 7 C px 189 -3.386014 7 C px 333 -2.890480 12 F s 100 -2.744423 4 C pz 98 -2.608743 4 C px Vector 177 Occ=0.000000D+00 E= 1.057772D+00 MO Center= -1.0D-02, -2.9D-02, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.841987 2 C s 101 -5.346133 4 C s 185 -4.155123 7 C px 186 -3.884542 7 C py 246 3.657589 9 F s 274 -3.562998 10 C pz 420 -3.533341 15 F s 360 3.317133 13 C py 359 3.126132 13 C px 98 -2.639870 4 C px Vector 178 Occ=0.000000D+00 E= 1.084735D+00 MO Center= -7.7D-01, 3.8D-01, -4.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.669422 4 C s 188 -11.978777 7 C s 184 -8.651083 7 C s 97 6.193754 4 C s 43 -5.345276 2 C s 100 4.720925 4 C pz 39 -4.510316 2 C s 273 3.994999 10 C py 362 3.460875 13 C s 42 -3.353094 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113354D+00 MO Center= -4.3D-01, 9.8D-02, -1.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.176032 10 C s 184 9.038730 7 C s 275 -6.039153 10 C s 358 4.926371 13 C s 188 4.412221 7 C s 272 3.930887 10 C px 449 -3.625946 16 F s 359 -3.360872 13 C px 100 3.297129 4 C pz 360 2.934393 13 C py Vector 180 Occ=0.000000D+00 E= 1.132735D+00 MO Center= 2.0D-02, 6.8D-02, 8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.713519 4 C s 97 9.336604 4 C s 275 -8.173572 10 C s 271 -7.244659 10 C s 39 -5.502282 2 C s 43 -5.353701 2 C s 99 4.051913 4 C py 186 -4.066230 7 C py 217 -3.296670 8 F s 41 2.998034 2 C py Vector 181 Occ=0.000000D+00 E= 1.144458D+00 MO Center= -5.6D-01, 1.6D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.093905 7 C pz 42 -3.617557 2 C pz 72 -3.044185 3 F s 246 3.032345 9 F s 275 -3.024161 10 C s 39 2.710460 2 C s 360 -2.653455 13 C py 362 2.578028 13 C s 188 -2.271536 7 C s 391 -2.190489 14 F s Vector 182 Occ=0.000000D+00 E= 1.177664D+00 MO Center= -5.8D-01, 2.5D-01, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.311156 7 C s 271 -9.045709 10 C s 358 5.426794 13 C s 184 3.956059 7 C s 272 3.834956 10 C px 361 -3.809003 13 C pz 275 -3.728560 10 C s 14 3.242801 1 F s 185 -2.414239 7 C px 42 -2.348006 2 C pz Vector 183 Occ=0.000000D+00 E= 1.189121D+00 MO Center= -7.8D-01, 4.0D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.027634 10 C s 101 8.874239 4 C s 188 -8.000468 7 C s 184 -7.041665 7 C s 358 -5.087311 13 C s 361 3.666593 13 C pz 42 -3.635872 2 C pz 97 3.635115 4 C s 275 3.400514 10 C s 273 -3.299726 10 C py Vector 184 Occ=0.000000D+00 E= 1.204830D+00 MO Center= -3.5D-01, 2.7D-01, -4.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.386317 7 C s 97 -4.295824 4 C s 39 4.200004 2 C s 41 -4.025401 2 C py 101 3.172532 4 C s 43 -2.845502 2 C s 271 -2.762162 10 C s 99 -2.608340 4 C py 14 2.226237 1 F s 58 -2.168926 2 C dzz Vector 185 Occ=0.000000D+00 E= 1.219833D+00 MO Center= -4.9D-01, 2.0D-01, -8.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.467941 10 C s 41 -4.742016 2 C py 98 4.136273 4 C px 184 -4.031589 7 C s 39 3.777089 2 C s 186 -2.447579 7 C py 358 -2.359383 13 C s 359 -1.960963 13 C px 10 1.926284 1 F s 99 -1.918920 4 C py Vector 186 Occ=0.000000D+00 E= 1.247734D+00 MO Center= 7.6D-02, -1.3D-01, 3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.789245 13 C s 271 -7.187594 10 C s 39 6.419833 2 C s 361 -5.803119 13 C pz 101 -4.507684 4 C s 274 -4.467297 10 C pz 43 3.857910 2 C s 184 3.307560 7 C s 372 -2.859530 13 C dxx 354 -2.728298 13 C s Vector 187 Occ=0.000000D+00 E= 1.256429D+00 MO Center= 1.3D-01, 9.5D-02, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.279329 10 C s 97 3.123339 4 C s 358 -2.973577 13 C s 184 -2.713779 7 C s 98 -2.607107 4 C px 180 2.618181 7 C s 130 -2.522191 5 F s 39 -2.367723 2 C s 449 2.336043 16 F s 271 2.312495 10 C s Vector 188 Occ=0.000000D+00 E= 1.259235D+00 MO Center= 1.9D-01, 6.9D-02, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.349188 4 C s 184 -5.101500 7 C s 188 4.785528 7 C s 101 -3.762990 4 C s 333 -3.061313 12 F s 360 2.815053 13 C py 391 2.806973 14 F s 39 -2.661402 2 C s 14 2.553579 1 F s 449 -2.446140 16 F s Vector 189 Occ=0.000000D+00 E= 1.265248D+00 MO Center= 3.0D-02, 2.4D-01, -2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.502148 7 C s 271 -12.091977 10 C s 97 -6.637331 4 C s 267 4.352348 10 C s 288 3.396405 10 C dyy 180 -3.344925 7 C s 14 3.282985 1 F s 42 -2.993693 2 C pz 274 2.899464 10 C pz 290 2.864867 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.285257D+00 MO Center= -1.0D-01, -1.8D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.836287 2 C s 184 -3.615176 7 C s 188 -3.105632 7 C s 97 2.876719 4 C s 14 2.686648 1 F s 39 -2.610471 2 C s 159 -2.311955 6 F s 101 -2.284689 4 C s 242 -2.272082 9 F s 72 -2.167557 3 F s Vector 191 Occ=0.000000D+00 E= 1.298189D+00 MO Center= 3.9D-01, -2.0D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.081543 10 C s 101 8.061716 4 C s 362 -5.873189 13 C s 97 -4.964672 4 C s 188 -4.410035 7 C s 43 -4.016930 2 C s 217 -2.292287 8 F s 186 -2.059541 7 C py 272 -1.986996 10 C px 276 -1.868538 10 C px Vector 192 Occ=0.000000D+00 E= 1.299284D+00 MO Center= 1.9D-01, 1.3D-01, 4.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.117176 10 C s 43 -6.458098 2 C s 101 4.660488 4 C s 362 -3.143543 13 C s 184 -2.771900 7 C s 420 2.616897 15 F s 103 2.360538 4 C py 72 2.209800 3 F s 333 2.164842 12 F s 130 -2.138218 5 F s Vector 193 Occ=0.000000D+00 E= 1.310286D+00 MO Center= 1.5D-01, -4.4D-01, 1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.402744 7 C s 101 -3.067417 4 C s 97 -2.781929 4 C s 391 -2.789534 14 F s 271 -2.583498 10 C s 387 2.373579 14 F s 43 2.226195 2 C s 358 -1.986731 13 C s 198 -1.900880 7 C dxx 180 -1.875944 7 C s Vector 194 Occ=0.000000D+00 E= 1.314367D+00 MO Center= 4.4D-01, -5.9D-01, 8.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.087336 10 C s 362 -6.011218 13 C s 358 3.974823 13 C s 271 -3.778933 10 C s 246 -2.838161 9 F s 97 2.564006 4 C s 185 2.544847 7 C px 203 2.126558 7 C dzz 184 -2.091393 7 C s 375 -1.969511 13 C dyy Vector 195 Occ=0.000000D+00 E= 1.318913D+00 MO Center= -9.2D-02, 1.7D-01, 9.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.980597 10 C s 43 3.560525 2 C s 101 -3.460485 4 C s 329 -3.471436 12 F s 362 2.763104 13 C s 274 2.704029 10 C pz 98 2.463143 4 C px 275 -2.396451 10 C s 358 -2.352632 13 C s 126 2.175887 5 F s Vector 196 Occ=0.000000D+00 E= 1.322021D+00 MO Center= -1.8D-01, 5.9D-02, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.802677 7 C s 188 -6.384341 7 C s 271 4.298556 10 C s 185 -3.381288 7 C px 98 -3.325945 4 C px 68 -2.940869 3 F s 362 2.749450 13 C s 97 -2.550632 4 C s 217 2.342984 8 F s 358 -2.274760 13 C s Vector 197 Occ=0.000000D+00 E= 1.334609D+00 MO Center= 1.3D-01, 1.5D-01, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.271378 7 C s 184 -7.423520 7 C s 43 -6.477171 2 C s 39 5.074687 2 C s 362 -4.258123 13 C s 101 3.559408 4 C s 271 3.316104 10 C s 97 3.116542 4 C s 159 -2.968092 6 F s 275 -2.777234 10 C s Vector 198 Occ=0.000000D+00 E= 1.340034D+00 MO Center= 1.2D-01, 1.2D-01, 1.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.653883 4 C s 184 7.017934 7 C s 97 -6.173536 4 C s 43 -5.112751 2 C s 358 -4.852978 13 C s 39 3.749094 2 C s 217 -2.606104 8 F s 10 2.250187 1 F s 449 2.190903 16 F s 93 1.931662 4 C s Vector 199 Occ=0.000000D+00 E= 1.343247D+00 MO Center= -2.1D-01, 6.7D-02, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.895983 4 C s 362 9.246334 13 C s 43 -8.481109 2 C s 275 -7.822414 10 C s 188 -5.440913 7 C s 97 5.080486 4 C s 278 -3.562975 10 C pz 39 -3.443508 2 C s 14 3.057159 1 F s 155 2.729876 6 F s Vector 200 Occ=0.000000D+00 E= 1.350089D+00 MO Center= -7.8D-01, -7.2D-02, 1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.471055 10 C s 97 -5.641508 4 C s 275 -5.115847 10 C s 101 4.759565 4 C s 445 -3.775525 16 F s 39 3.103435 2 C s 159 -2.284461 6 F s 267 -2.158784 10 C s 449 2.028866 16 F s 100 -1.930928 4 C pz Vector 201 Occ=0.000000D+00 E= 1.355610D+00 MO Center= 2.0D-01, -1.4D-01, -6.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.736338 7 C s 271 8.393176 10 C s 184 -7.346363 7 C s 275 -6.817127 10 C s 362 -4.330966 13 C s 274 -3.438878 10 C pz 278 3.302275 10 C pz 187 -3.251752 7 C pz 246 -2.648333 9 F s 391 2.563304 14 F s Vector 202 Occ=0.000000D+00 E= 1.356947D+00 MO Center= 4.2D-02, -4.0D-02, -1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.466862 2 C s 101 -5.088672 4 C s 358 -4.107145 13 C s 275 3.939838 10 C s 97 -3.393291 4 C s 362 -2.493848 13 C s 103 -2.454381 4 C py 188 -2.378628 7 C s 271 2.305511 10 C s 39 -2.262786 2 C s Vector 203 Occ=0.000000D+00 E= 1.364695D+00 MO Center= 2.6D-02, -8.9D-02, 2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -11.180619 13 C s 275 10.926570 10 C s 43 9.851855 2 C s 101 -6.525186 4 C s 391 3.363814 14 F s 213 3.231641 8 F s 103 -2.994813 4 C py 188 -2.928345 7 C s 278 2.895920 10 C pz 217 -2.764887 8 F s Vector 204 Occ=0.000000D+00 E= 1.372232D+00 MO Center= -3.0D-01, 4.2D-02, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.160822 4 C s 275 9.912638 10 C s 43 -9.774422 2 C s 188 -7.707716 7 C s 97 -5.469843 4 C s 362 -5.398399 13 C s 103 2.679211 4 C py 10 2.226124 1 F s 93 2.230439 4 C s 126 -2.214675 5 F s Vector 205 Occ=0.000000D+00 E= 1.379177D+00 MO Center= 3.2D-01, -1.6D-01, 5.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.056624 10 C s 101 -9.940840 4 C s 97 5.169128 4 C s 189 -4.284557 7 C px 102 -3.656896 4 C px 188 3.404791 7 C s 43 -3.308708 2 C s 271 -2.975966 10 C s 184 2.466742 7 C s 445 2.180317 16 F s Vector 206 Occ=0.000000D+00 E= 1.386226D+00 MO Center= 4.8D-01, -5.0D-02, 4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.405369 4 C s 43 -9.304483 2 C s 275 -8.395117 10 C s 358 5.332544 13 C s 362 4.470588 13 C s 300 -3.320794 11 F s 103 2.946417 4 C py 271 -2.528994 10 C s 42 -2.417491 2 C pz 387 -2.412213 14 F s Vector 207 Occ=0.000000D+00 E= 1.387845D+00 MO Center= -6.3D-02, 2.1D-01, -3.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.468237 4 C s 184 5.343484 7 C s 275 -4.766625 10 C s 362 -3.569153 13 C s 39 -3.446813 2 C s 189 3.320514 7 C px 278 3.092988 10 C pz 271 -2.713659 10 C s 304 2.592605 11 F s 68 2.408460 3 F s Vector 208 Occ=0.000000D+00 E= 1.390700D+00 MO Center= -3.1D-01, 4.1D-01, -2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.391041 7 C s 275 -9.182389 10 C s 101 -6.557607 4 C s 362 5.568418 13 C s 39 -5.529932 2 C s 271 -3.554791 10 C s 102 -2.733809 4 C px 97 2.499064 4 C s 274 -2.091280 10 C pz 72 2.028068 3 F s Vector 209 Occ=0.000000D+00 E= 1.395204D+00 MO Center= 4.7D-01, -9.5D-02, 8.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.084371 7 C s 275 -15.534997 10 C s 101 -8.504204 4 C s 271 6.020203 10 C s 362 4.336061 13 C s 358 -4.049377 13 C s 102 -3.491643 4 C px 300 -3.240527 11 F s 191 3.063424 7 C pz 43 -2.991098 2 C s Vector 210 Occ=0.000000D+00 E= 1.409837D+00 MO Center= -1.8D-01, 6.8D-01, -7.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.884126 4 C s 275 -7.720833 10 C s 184 -5.463912 7 C s 43 -5.215138 2 C s 188 -4.859446 7 C s 189 4.878085 7 C px 102 3.546712 4 C px 271 3.314525 10 C s 277 2.625283 10 C py 68 -2.371173 3 F s Vector 211 Occ=0.000000D+00 E= 1.416458D+00 MO Center= -2.7D-01, 6.7D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.644019 4 C s 188 -10.035379 7 C s 39 -6.491541 2 C s 362 5.650782 13 C s 275 -5.073947 10 C s 416 4.194224 15 F s 184 -3.067008 7 C s 10 3.051581 1 F s 159 -2.832736 6 F s 189 2.557774 7 C px Vector 212 Occ=0.000000D+00 E= 1.423977D+00 MO Center= 4.2D-01, -2.5D-01, 5.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.682805 10 C s 188 -15.824079 7 C s 362 -7.093902 13 C s 97 4.581282 4 C s 191 -4.319430 7 C pz 358 3.221405 13 C s 277 -2.895175 10 C py 101 -2.856149 4 C s 276 -2.363956 10 C px 184 2.267673 7 C s Vector 213 Occ=0.000000D+00 E= 1.427669D+00 MO Center= -2.2D-01, -1.4D-02, -2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.978656 7 C s 101 -11.387941 4 C s 275 -8.849704 10 C s 278 6.132697 10 C pz 362 -5.510369 13 C s 271 -5.292261 10 C s 358 4.467689 13 C s 43 4.393344 2 C s 190 3.875759 7 C py 242 3.268881 9 F s Vector 214 Occ=0.000000D+00 E= 1.431555D+00 MO Center= -3.6D-02, -3.7D-01, 3.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.434927 7 C s 275 -17.773810 10 C s 101 -12.867994 4 C s 362 6.527174 13 C s 102 -4.908611 4 C px 189 -4.662531 7 C px 213 3.487405 8 F s 271 3.384752 10 C s 97 -3.319933 4 C s 191 3.248770 7 C pz Vector 215 Occ=0.000000D+00 E= 1.436632D+00 MO Center= 4.6D-01, -3.2D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.301939 7 C s 101 -15.914613 4 C s 275 -10.546393 10 C s 97 5.244295 4 C s 358 -4.886822 13 C s 43 3.173994 2 C s 102 -3.081517 4 C px 191 2.825997 7 C pz 361 -2.576692 13 C pz 189 -2.544301 7 C px Vector 216 Occ=0.000000D+00 E= 1.437412D+00 MO Center= -5.9D-01, 2.4D-01, -1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.995748 10 C s 188 -12.096920 7 C s 101 8.500126 4 C s 43 -8.231766 2 C s 362 -5.254924 13 C s 39 -3.466537 2 C s 184 -3.016065 7 C s 467 2.956293 17 H s 103 2.828010 4 C py 358 2.596587 13 C s Vector 217 Occ=0.000000D+00 E= 1.458015D+00 MO Center= -9.5D-02, 2.0D-01, 4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.781536 4 C s 39 -7.956631 2 C s 188 -7.831613 7 C s 271 -4.731770 10 C s 97 3.420493 4 C s 362 -3.389099 13 C s 387 -3.233187 14 F s 43 -2.862205 2 C s 72 2.876101 3 F s 333 2.770721 12 F s Vector 218 Occ=0.000000D+00 E= 1.463172D+00 MO Center= 2.6D-01, 2.6D-01, -2.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.829650 7 C s 101 -9.137538 4 C s 97 -5.483459 4 C s 362 -3.522443 13 C s 275 3.402211 10 C s 102 -3.277631 4 C px 189 -3.250104 7 C px 39 2.732611 2 C s 43 -2.535355 2 C s 445 -2.488711 16 F s Vector 219 Occ=0.000000D+00 E= 1.469500D+00 MO Center= 1.7D-01, 6.7D-02, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.731967 13 C s 271 7.712453 10 C s 275 -7.678773 10 C s 188 -7.348093 7 C s 43 7.219002 2 C s 101 -5.656237 4 C s 184 4.159692 7 C s 278 -4.054744 10 C pz 361 4.044816 13 C pz 130 3.742133 5 F s Vector 220 Occ=0.000000D+00 E= 1.477267D+00 MO Center= -1.9D-01, 4.0D-02, -1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.727351 10 C s 362 -7.621305 13 C s 97 4.973065 4 C s 184 -3.815182 7 C s 358 3.799168 13 C s 271 -3.667106 10 C s 101 3.576823 4 C s 130 -3.161365 5 F s 98 -3.060205 4 C px 159 -3.031372 6 F s Vector 221 Occ=0.000000D+00 E= 1.483353D+00 MO Center= -3.9D-01, 1.0D-02, -4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.495354 10 C s 101 5.325300 4 C s 188 -5.083017 7 C s 43 -3.783161 2 C s 184 -3.587086 7 C s 271 3.183938 10 C s 362 -3.053832 13 C s 333 -2.993237 12 F s 191 -2.925270 7 C pz 189 -2.853155 7 C px Vector 222 Occ=0.000000D+00 E= 1.496716D+00 MO Center= -1.3D-01, -1.5D-01, -2.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.215876 4 C s 43 9.334680 2 C s 358 -5.428782 13 C s 97 4.819722 4 C s 39 4.187046 2 C s 271 -4.161125 10 C s 188 2.984812 7 C s 467 -2.683945 17 H s 354 2.633388 13 C s 273 2.499676 10 C py Vector 223 Occ=0.000000D+00 E= 1.501353D+00 MO Center= 2.8D-01, 1.6D-02, -3.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.523297 10 C s 101 -14.875784 4 C s 362 -9.259627 13 C s 39 6.063499 2 C s 185 4.985181 7 C px 304 -4.737140 11 F s 184 -4.701240 7 C s 43 4.367390 2 C s 276 -3.941879 10 C px 188 3.865555 7 C s Vector 224 Occ=0.000000D+00 E= 1.512871D+00 MO Center= -4.0D-01, -2.3D-03, -7.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.958254 4 C s 358 12.837199 13 C s 39 9.486567 2 C s 43 -7.837498 2 C s 130 -4.617793 5 F s 35 -4.063876 2 C s 72 -3.838147 3 F s 271 -3.545720 10 C s 53 -3.500673 2 C dxx 354 -3.075321 13 C s Vector 225 Occ=0.000000D+00 E= 1.517900D+00 MO Center= -1.6D-01, -1.8D-01, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.756440 13 C s 188 -5.669101 7 C s 43 5.247840 2 C s 101 -4.512018 4 C s 391 -3.983042 14 F s 359 3.485634 13 C px 217 2.910211 8 F s 184 2.748188 7 C s 445 2.672693 16 F s 360 -2.545106 13 C py Vector 226 Occ=0.000000D+00 E= 1.533490D+00 MO Center= 8.2D-02, -1.4D-01, -5.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.487053 10 C s 101 -12.828653 4 C s 271 7.089211 10 C s 43 5.055882 2 C s 362 -4.493606 13 C s 189 -4.363629 7 C px 39 3.542903 2 C s 130 3.315438 5 F s 273 -3.174468 10 C py 387 2.968742 14 F s Vector 227 Occ=0.000000D+00 E= 1.539169D+00 MO Center= -8.2D-02, 4.3D-01, -8.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.685403 4 C s 275 20.456817 10 C s 188 -14.660917 7 C s 43 -14.267621 2 C s 362 -11.424451 13 C s 97 -6.442397 4 C s 333 -6.353648 12 F s 184 6.288632 7 C s 358 -6.131707 13 C s 130 -4.781096 5 F s Vector 228 Occ=0.000000D+00 E= 1.548612D+00 MO Center= -1.3D-01, 2.1D-01, -2.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.755930 10 C s 358 10.019762 13 C s 362 -9.720269 13 C s 271 -7.564534 10 C s 188 -6.238685 7 C s 184 6.206742 7 C s 333 -3.878745 12 F s 97 3.838265 4 C s 276 -3.502171 10 C px 39 -3.392234 2 C s Vector 229 Occ=0.000000D+00 E= 1.557703D+00 MO Center= 3.6D-01, -5.0D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.237741 7 C s 362 -5.792440 13 C s 271 -5.328072 10 C s 43 -4.909993 2 C s 275 4.164607 10 C s 184 -3.964615 7 C s 97 -3.367364 4 C s 290 2.533115 10 C dzz 217 -2.490979 8 F s 40 2.242654 2 C px Vector 230 Occ=0.000000D+00 E= 1.579980D+00 MO Center= -3.0D-01, 9.5D-03, -5.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.819064 13 C s 39 -9.920894 2 C s 101 -9.811661 4 C s 271 8.060115 10 C s 97 -7.433940 4 C s 275 5.779392 10 C s 188 4.938506 7 C s 184 -4.659709 7 C s 354 -3.741948 13 C s 14 3.553069 1 F s Vector 231 Occ=0.000000D+00 E= 1.581527D+00 MO Center= -3.3D-01, 2.2D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.162493 4 C s 39 -12.982108 2 C s 188 -11.180899 7 C s 43 -9.959459 2 C s 275 -8.360938 10 C s 362 6.304076 13 C s 333 5.211758 12 F s 99 3.450064 4 C py 358 -3.080390 13 C s 130 2.916746 5 F s Vector 232 Occ=0.000000D+00 E= 1.588455D+00 MO Center= 3.6D-01, -4.9D-01, -5.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.357769 7 C s 246 -7.384487 9 F s 362 -6.954519 13 C s 43 -6.873889 2 C s 184 6.705028 7 C s 217 -6.676967 8 F s 271 5.740290 10 C s 187 -4.106090 7 C pz 191 3.394015 7 C pz 333 -3.364374 12 F s Vector 233 Occ=0.000000D+00 E= 1.607269D+00 MO Center= 3.3D-01, -1.6D-01, -2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.102395 10 C s 97 9.650968 4 C s 358 -8.769156 13 C s 184 8.262749 7 C s 275 7.523174 10 C s 43 5.775838 2 C s 362 -5.591495 13 C s 188 -4.458907 7 C s 333 4.222055 12 F s 217 -3.837588 8 F s Vector 234 Occ=0.000000D+00 E= 1.617643D+00 MO Center= -4.2D-01, 8.5D-02, -1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.455847 4 C s 358 -11.909620 13 C s 271 -11.446465 10 C s 184 10.276996 7 C s 43 -9.308082 2 C s 97 7.827905 4 C s 39 -7.467367 2 C s 275 -7.228027 10 C s 180 -4.079794 7 C s 103 3.754612 4 C py Vector 235 Occ=0.000000D+00 E= 1.623746D+00 MO Center= -1.7D-01, -2.6D-01, -7.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.594626 7 C s 97 -14.348504 4 C s 275 11.508587 10 C s 39 -8.053520 2 C s 188 -7.115646 7 C s 180 -5.828580 7 C s 246 -5.710079 9 F s 271 5.141113 10 C s 101 4.422214 4 C s 201 -4.338417 7 C dyy Vector 236 Occ=0.000000D+00 E= 1.634886D+00 MO Center= 6.6D-01, 6.3D-02, 8.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.607244 13 C s 271 -13.384426 10 C s 275 -10.055429 10 C s 97 9.301891 4 C s 184 7.469778 7 C s 101 6.806576 4 C s 43 -5.987226 2 C s 188 5.593329 7 C s 362 4.930890 13 C s 354 -3.969189 13 C s Vector 237 Occ=0.000000D+00 E= 1.660906D+00 MO Center= 1.9D-01, 8.3D-02, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.431973 7 C s 188 15.285246 7 C s 101 -14.065441 4 C s 358 -12.109505 13 C s 97 -10.829286 4 C s 39 -7.133404 2 C s 275 -6.832257 10 C s 43 6.190475 2 C s 180 -5.167620 7 C s 203 -4.113166 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670183D+00 MO Center= 6.1D-02, -2.7D-01, -4.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.198279 7 C s 275 -10.489105 10 C s 271 -10.263839 10 C s 188 6.598177 7 C s 362 6.361790 13 C s 97 -6.213031 4 C s 358 -4.632323 13 C s 39 -4.069260 2 C s 99 3.657576 4 C py 155 3.210244 6 F s Vector 239 Occ=0.000000D+00 E= 1.693416D+00 MO Center= 1.6D-01, 1.8D-01, 3.7D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.631362 4 C s 271 21.266444 10 C s 39 -19.261872 2 C s 358 -14.303754 13 C s 101 7.848990 4 C s 43 -6.692617 2 C s 93 -5.695729 4 C s 267 -5.518500 10 C s 304 -5.206339 11 F s 35 4.669847 2 C s Vector 240 Occ=0.000000D+00 E= 1.707135D+00 MO Center= -3.2D-01, -2.2D-01, -7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.370152 13 C s 271 -13.996338 10 C s 39 -11.833389 2 C s 184 6.244075 7 C s 275 -5.440727 10 C s 186 4.807070 7 C py 99 4.472695 4 C py 362 3.877403 13 C s 213 3.797058 8 F s 188 3.703307 7 C s Vector 241 Occ=0.000000D+00 E= 1.750151D+00 MO Center= -1.9D-01, 1.0D-01, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.347052 4 C s 39 22.064282 2 C s 271 15.163409 10 C s 358 -9.775481 13 C s 275 -6.781477 10 C s 35 -6.705308 2 C s 101 6.430379 4 C s 93 5.859550 4 C s 53 -4.969809 2 C dxx 111 4.171217 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.772055D+00 MO Center= 9.8D-02, -9.5D-02, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.937107 7 C s 271 -15.223083 10 C s 358 11.515316 13 C s 188 -9.999534 7 C s 97 -8.452531 4 C s 275 5.901318 10 C s 180 -5.859461 7 C s 198 -4.094139 7 C dxx 267 4.084842 10 C s 203 -3.828616 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.796252D+00 MO Center= -1.9D-01, 2.4D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.722629 4 C s 275 -4.024091 10 C s 242 -3.997290 9 F s 329 -3.001382 12 F s 39 2.916318 2 C s 159 -2.864478 6 F s 100 -2.517984 4 C pz 68 -2.498829 3 F s 155 -2.426120 6 F s 304 2.434042 11 F s Vector 244 Occ=0.000000D+00 E= 1.851866D+00 MO Center= -5.9D-01, 5.0D-02, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.509030 2 C s 271 5.593029 10 C s 184 3.806302 7 C s 358 3.706190 13 C s 97 3.219928 4 C s 126 -3.137120 5 F s 10 -3.092350 1 F s 445 -2.982509 16 F s 213 -2.762170 8 F s 387 -2.699872 14 F s Vector 245 Occ=0.000000D+00 E= 1.958036D+00 MO Center= -1.6D-02, -2.3D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.074912 7 C s 275 -4.713761 10 C s 97 -4.605156 4 C s 101 -4.577688 4 C s 39 3.311831 2 C s 358 -2.267984 13 C s 184 2.013353 7 C s 449 1.554591 16 F s 43 1.437147 2 C s 304 1.301280 11 F s Vector 246 Occ=0.000000D+00 E= 1.978806D+00 MO Center= 4.5D-01, -3.5D-01, 9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.537366 4 C s 39 -3.915939 2 C s 184 -3.853389 7 C s 275 3.330196 10 C s 271 2.985971 10 C s 362 -2.220449 13 C s 43 -1.593121 2 C s 185 1.385858 7 C px 449 -1.067151 16 F s 93 -1.057686 4 C s Vector 247 Occ=0.000000D+00 E= 1.990795D+00 MO Center= 3.4D-01, 1.1D-01, -3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.261533 2 C s 97 -3.470873 4 C s 188 -3.113376 7 C s 358 2.443488 13 C s 43 2.242619 2 C s 189 1.565303 7 C px 40 1.418627 2 C px 271 -1.372120 10 C s 35 -1.253157 2 C s 14 -1.191240 1 F s Vector 248 Occ=0.000000D+00 E= 2.003606D+00 MO Center= 2.6D-01, 1.3D-01, 4.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.286332 10 C s 39 3.127429 2 C s 358 -2.844712 13 C s 188 -2.797769 7 C s 97 -2.681028 4 C s 271 2.614374 10 C s 101 2.425766 4 C s 184 -2.243450 7 C s 362 -2.017327 13 C s 273 -1.685529 10 C py Vector 249 Occ=0.000000D+00 E= 2.011028D+00 MO Center= -1.1D-01, -9.7D-02, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.148478 4 C s 275 -3.356393 10 C s 101 -2.919498 4 C s 43 2.500932 2 C s 271 2.488358 10 C s 188 2.407803 7 C s 184 -2.349146 7 C s 100 1.829644 4 C pz 126 -1.719714 5 F s 39 -1.447181 2 C s Vector 250 Occ=0.000000D+00 E= 2.031853D+00 MO Center= -1.7D-02, -7.0D-02, -5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.465237 4 C s 39 2.269086 2 C s 187 1.863796 7 C pz 358 -1.601819 13 C s 185 1.429894 7 C px 274 1.332973 10 C pz 188 1.312409 7 C s 101 -1.265843 4 C s 98 1.254427 4 C px 359 -1.177871 13 C px Vector 251 Occ=0.000000D+00 E= 2.039725D+00 MO Center= 9.4D-01, -3.1D-01, 1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.048862 2 C s 362 2.795998 13 C s 101 -2.744098 4 C s 272 2.138357 10 C px 358 2.036838 13 C s 329 -2.009823 12 F s 273 1.969410 10 C py 275 -1.963314 10 C s 300 -1.930061 11 F s 360 -1.632182 13 C py Vector 252 Occ=0.000000D+00 E= 2.042415D+00 MO Center= 3.9D-01, -6.7D-02, 6.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.349708 7 C s 101 5.167323 4 C s 97 3.894267 4 C s 271 2.568359 10 C s 188 -2.515845 7 C s 275 -2.423164 10 C s 43 -2.224735 2 C s 358 -2.223503 13 C s 362 1.636481 13 C s 180 1.512545 7 C s Vector 253 Occ=0.000000D+00 E= 2.055789D+00 MO Center= -4.8D-02, 3.7D-02, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.049862 7 C s 39 3.416372 2 C s 43 -3.030839 2 C s 362 -2.808000 13 C s 271 2.361396 10 C s 275 2.165448 10 C s 333 -1.749988 12 F s 217 -1.719956 8 F s 358 1.621471 13 C s 184 1.451972 7 C s Vector 254 Occ=0.000000D+00 E= 2.064947D+00 MO Center= 2.5D-01, -2.5D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.460325 4 C s 97 4.208340 4 C s 275 -3.444999 10 C s 358 2.945195 13 C s 43 -2.706879 2 C s 271 -2.132950 10 C s 130 -1.485284 5 F s 191 1.480873 7 C pz 188 1.414771 7 C s 93 -1.280124 4 C s Vector 255 Occ=0.000000D+00 E= 2.071297D+00 MO Center= -5.2D-01, -3.8D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.738031 2 C s 358 4.552734 13 C s 362 -4.201003 13 C s 101 3.642493 4 C s 275 3.495503 10 C s 97 -2.964695 4 C s 184 -2.556391 7 C s 274 -1.985051 10 C pz 35 -1.728627 2 C s 361 -1.249632 13 C pz Vector 256 Occ=0.000000D+00 E= 2.086250D+00 MO Center= 3.6D-01, 3.5D-01, 7.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.966765 4 C s 43 3.798285 2 C s 101 -3.602560 4 C s 358 -2.922863 13 C s 271 2.152489 10 C s 14 -1.841681 1 F s 159 1.715932 6 F s 242 1.599991 9 F s 130 1.564021 5 F s 99 1.473574 4 C py Vector 257 Occ=0.000000D+00 E= 2.094958D+00 MO Center= 2.6D-01, -3.4D-01, 6.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.461879 7 C s 39 -5.758486 2 C s 184 5.576678 7 C s 362 -2.151280 13 C s 358 -2.122821 13 C s 43 -1.985986 2 C s 35 1.794462 2 C s 246 -1.751023 9 F s 217 -1.398043 8 F s 278 1.390203 10 C pz Vector 258 Occ=0.000000D+00 E= 2.102458D+00 MO Center= 2.4D-01, 1.4D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.602731 10 C s 97 4.279055 4 C s 101 -3.847772 4 C s 271 -2.811266 10 C s 188 2.529123 7 C s 189 -2.291656 7 C px 185 1.993141 7 C px 362 -1.978245 13 C s 102 -1.794924 4 C px 358 1.687844 13 C s Vector 259 Occ=0.000000D+00 E= 2.113763D+00 MO Center= 9.7D-02, -9.6D-02, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.063026 7 C s 101 -3.584622 4 C s 39 -2.746596 2 C s 97 -2.741151 4 C s 275 -1.692195 10 C s 35 1.313614 2 C s 102 -1.142237 4 C px 14 1.098984 1 F s 130 1.103838 5 F s 53 1.077395 2 C dxx Vector 260 Occ=0.000000D+00 E= 2.115424D+00 MO Center= -2.8D-01, 1.6D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.721420 10 C s 188 -6.350305 7 C s 275 5.745051 10 C s 101 3.679642 4 C s 39 -3.371581 2 C s 184 2.640091 7 C s 333 -2.155880 12 F s 99 2.048358 4 C py 213 -1.994817 8 F s 97 1.828065 4 C s Vector 261 Occ=0.000000D+00 E= 2.133361D+00 MO Center= -2.5D-01, -1.8D-01, -5.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.237115 7 C s 97 -3.990860 4 C s 358 -3.723807 13 C s 101 2.964906 4 C s 180 -1.738703 7 C s 43 -1.693980 2 C s 246 -1.523278 9 F s 217 -1.481443 8 F s 39 -1.436389 2 C s 300 1.405081 11 F s Vector 262 Occ=0.000000D+00 E= 2.155277D+00 MO Center= 1.1D-01, 3.0D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.088587 13 C s 97 -5.818316 4 C s 184 -3.903436 7 C s 275 -2.709708 10 C s 354 -2.450411 13 C s 274 -2.321825 10 C pz 185 -2.287687 7 C px 362 2.034087 13 C s 100 -1.994176 4 C pz 39 -1.911016 2 C s Vector 263 Occ=0.000000D+00 E= 2.181126D+00 MO Center= -6.2D-01, 3.7D-01, -7.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.425436 7 C s 97 -5.784846 4 C s 358 5.657556 13 C s 188 3.377524 7 C s 271 -3.040148 10 C s 361 -1.790138 13 C pz 274 -1.750945 10 C pz 333 -1.734908 12 F s 213 -1.600183 8 F s 98 -1.579378 4 C px Vector 264 Occ=0.000000D+00 E= 2.200960D+00 MO Center= 4.1D-01, -1.0D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.328798 10 C s 358 -4.862155 13 C s 39 4.132895 2 C s 97 -3.999419 4 C s 267 -2.917149 10 C s 333 -2.745950 12 F s 186 -2.696542 7 C py 329 -2.124069 12 F s 273 2.021168 10 C py 184 -1.984306 7 C s Vector 265 Occ=0.000000D+00 E= 2.220136D+00 MO Center= -7.1D-01, 4.7D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.195654 4 C s 39 -4.255437 2 C s 188 3.912204 7 C s 101 3.254857 4 C s 362 -3.088326 13 C s 43 -2.961761 2 C s 93 -2.078042 4 C s 130 -1.911992 5 F s 217 -1.876739 8 F s 35 1.706737 2 C s Vector 266 Occ=0.000000D+00 E= 2.236193D+00 MO Center= -3.2D-01, 5.5D-01, -3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.256411 10 C s 184 -4.578569 7 C s 39 -3.759829 2 C s 358 2.206903 13 C s 275 2.154503 10 C s 304 -2.139379 11 F s 101 1.783738 4 C s 42 -1.673438 2 C pz 267 -1.480134 10 C s 362 -1.421521 13 C s Vector 267 Occ=0.000000D+00 E= 2.284496D+00 MO Center= 1.1D-01, -3.7D-01, 1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.805746 7 C s 358 -6.719757 13 C s 101 5.600440 4 C s 271 5.345133 10 C s 43 -3.152488 2 C s 97 -3.015383 4 C s 180 -2.338490 7 C s 186 -2.338594 7 C py 213 -2.285913 8 F s 246 -1.955236 9 F s Vector 268 Occ=0.000000D+00 E= 2.287059D+00 MO Center= 3.1D-02, -3.3D-01, -6.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.614500 7 C s 271 -11.037500 10 C s 275 4.735663 10 C s 188 -4.323952 7 C s 358 3.234980 13 C s 187 2.925810 7 C pz 180 -2.744489 7 C s 267 2.493878 10 C s 272 2.066995 10 C px 217 -1.996329 8 F s Vector 269 Occ=0.000000D+00 E= 2.314805D+00 MO Center= 2.4D-01, 8.0D-02, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.609831 10 C s 184 4.540566 7 C s 275 3.620828 10 C s 39 -3.286425 2 C s 358 3.141580 13 C s 242 -2.906568 9 F s 187 -2.659625 7 C pz 246 -2.437591 9 F s 186 2.343601 7 C py 362 -1.848601 13 C s Vector 270 Occ=0.000000D+00 E= 2.326432D+00 MO Center= -1.1D-01, -1.1D-01, -3.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.120745 7 C s 97 -3.720745 4 C s 39 -3.273009 2 C s 272 2.747468 10 C px 358 2.707391 13 C s 100 2.181754 4 C pz 304 -1.813312 11 F s 180 -1.709624 7 C s 273 -1.625897 10 C py 159 1.546481 6 F s Vector 271 Occ=0.000000D+00 E= 2.340819D+00 MO Center= 5.7D-02, 1.9D-01, -5.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.438431 4 C s 184 -10.132451 7 C s 188 6.966442 7 C s 101 -4.516434 4 C s 275 -3.988713 10 C s 93 -3.203468 4 C s 271 2.623189 10 C s 180 2.440832 7 C s 358 -2.245304 13 C s 186 -2.029476 7 C py Vector 272 Occ=0.000000D+00 E= 2.370102D+00 MO Center= 4.0D-01, -3.3D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.189754 10 C s 184 5.128817 7 C s 97 -4.012299 4 C s 358 -2.455846 13 C s 100 -2.212055 4 C pz 267 -1.821327 10 C s 101 -1.746253 4 C s 359 1.649986 13 C px 126 1.630011 5 F s 333 -1.613069 12 F s Vector 273 Occ=0.000000D+00 E= 2.410567D+00 MO Center= -2.3D-01, 2.1D-01, 3.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.944026 7 C s 101 -2.524899 4 C s 271 2.186423 10 C s 275 -1.755524 10 C s 100 -1.241311 4 C pz 290 -1.138659 10 C dzz 329 -1.041760 12 F s 267 -1.002453 10 C s 41 -0.973167 2 C py 184 0.963151 7 C s Vector 274 Occ=0.000000D+00 E= 2.433631D+00 MO Center= 3.6D-02, 1.1D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.139947 10 C s 358 -5.724716 13 C s 184 -5.364373 7 C s 275 -2.743106 10 C s 272 -2.540601 10 C px 361 2.225432 13 C pz 101 -1.745393 4 C s 186 -1.710797 7 C py 329 -1.693364 12 F s 43 1.624325 2 C s Vector 275 Occ=0.000000D+00 E= 2.440383D+00 MO Center= -3.0D-01, -2.3D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.465373 4 C s 184 3.096725 7 C s 271 2.918386 10 C s 43 -1.838787 2 C s 159 -1.832034 6 F s 101 1.653926 4 C s 358 -1.450359 13 C s 213 -1.339141 8 F s 100 -1.299841 4 C pz 155 -1.282227 6 F s Vector 276 Occ=0.000000D+00 E= 2.458832D+00 MO Center= -8.4D-01, 4.4D-01, -9.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.163837 10 C s 97 -2.697068 4 C s 188 2.246574 7 C s 187 -1.786363 7 C pz 184 -1.652679 7 C s 39 -1.506535 2 C s 273 -1.485510 10 C py 185 -1.335041 7 C px 358 -1.331403 13 C s 267 -1.095671 10 C s Vector 277 Occ=0.000000D+00 E= 2.504117D+00 MO Center= 1.0D-01, 1.8D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.833528 13 C s 39 2.814712 2 C s 271 -2.548933 10 C s 362 -2.349909 13 C s 184 -2.105478 7 C s 275 1.884702 10 C s 186 -1.604112 7 C py 274 -1.502258 10 C pz 101 1.451452 4 C s 278 1.114792 10 C pz Vector 278 Occ=0.000000D+00 E= 2.520255D+00 MO Center= 3.3D-01, -1.5D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.972317 7 C s 97 2.815039 4 C s 275 2.648511 10 C s 272 2.065231 10 C px 304 -2.041217 11 F s 43 -1.989252 2 C s 98 1.894482 4 C px 362 -1.661628 13 C s 358 1.531762 13 C s 39 -1.485770 2 C s Vector 279 Occ=0.000000D+00 E= 2.542827D+00 MO Center= -4.6D-01, 3.2D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.049954 7 C s 100 3.211382 4 C pz 358 -2.681548 13 C s 42 2.578119 2 C pz 126 -2.586523 5 F s 14 -2.423070 1 F s 188 -2.334836 7 C s 273 -2.324989 10 C py 43 2.002791 2 C s 159 2.001149 6 F s Vector 280 Occ=0.000000D+00 E= 2.556217D+00 MO Center= -4.5D-01, 4.0D-01, -5.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.106644 4 C s 184 5.054785 7 C s 358 -4.526282 13 C s 43 -3.624979 2 C s 362 -3.449466 13 C s 275 3.209957 10 C s 97 2.985325 4 C s 271 2.998558 10 C s 217 -2.602603 8 F s 213 -2.004497 8 F s Vector 281 Occ=0.000000D+00 E= 2.569038D+00 MO Center= -1.0D-01, 4.2D-01, -1.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.873209 4 C s 275 2.644379 10 C s 362 -2.046751 13 C s 42 1.494073 2 C pz 43 -1.384279 2 C s 14 -1.342717 1 F s 246 -1.317135 9 F s 358 1.304425 13 C s 274 -1.297313 10 C pz 273 1.242828 10 C py Vector 282 Occ=0.000000D+00 E= 2.583294D+00 MO Center= 5.1D-01, -1.9D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.630359 7 C s 97 -5.485133 4 C s 271 4.321134 10 C s 360 2.996779 13 C py 387 2.694955 14 F s 272 -2.475994 10 C px 329 -2.443775 12 F s 361 2.297531 13 C pz 391 2.277578 14 F s 358 -2.173216 13 C s Vector 283 Occ=0.000000D+00 E= 2.606835D+00 MO Center= 4.5D-01, -2.7D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.282351 2 C s 359 4.180297 13 C px 416 -3.008506 15 F s 445 2.739138 16 F s 186 -2.320748 7 C py 184 -2.282875 7 C s 449 2.248968 16 F s 420 -2.193477 15 F s 275 2.137210 10 C s 362 -1.931237 13 C s Vector 284 Occ=0.000000D+00 E= 2.618582D+00 MO Center= 2.8D-01, -3.7D-01, 4.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.367117 7 C s 271 -4.045279 10 C s 275 -3.276408 10 C s 187 3.063297 7 C pz 358 -2.853033 13 C s 360 2.752011 13 C py 188 2.418316 7 C s 391 2.178702 14 F s 100 2.144582 4 C pz 180 -2.103464 7 C s Vector 285 Occ=0.000000D+00 E= 2.642352D+00 MO Center= 5.1D-01, -5.8D-02, 2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.042332 7 C s 39 -3.319974 2 C s 271 -2.842754 10 C s 273 2.709739 10 C py 300 2.523491 11 F s 329 -2.103674 12 F s 180 -2.088521 7 C s 359 1.871946 13 C px 449 1.635154 16 F s 304 1.566685 11 F s Vector 286 Occ=0.000000D+00 E= 2.659451D+00 MO Center= -5.3D-01, 2.1D-01, -5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -4.017412 10 C s 100 3.771297 4 C pz 97 3.097772 4 C s 39 -2.987831 2 C s 126 -2.472603 5 F s 184 2.185930 7 C s 186 2.132080 7 C py 358 2.111970 13 C s 242 -1.963237 9 F s 272 1.957058 10 C px Vector 287 Occ=0.000000D+00 E= 2.671197D+00 MO Center= 4.8D-01, -3.6D-01, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.355637 4 C s 271 -7.196838 10 C s 93 -2.523378 4 C s 275 -2.302742 10 C s 272 2.225118 10 C px 101 2.174697 4 C s 267 1.986426 10 C s 416 -1.936714 15 F s 186 1.748100 7 C py 360 1.534959 13 C py Vector 288 Occ=0.000000D+00 E= 2.685591D+00 MO Center= -4.0D-02, -4.0D-02, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 4.076065 7 C py 213 3.187518 8 F s 39 -2.976613 2 C s 242 -2.344823 9 F s 184 2.051420 7 C s 271 -2.011987 10 C s 100 1.980792 4 C pz 217 1.925423 8 F s 35 1.802926 2 C s 201 -1.791038 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699635D+00 MO Center= -6.2D-01, -7.7D-02, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.093635 6 F s 97 2.752381 4 C s 100 2.757483 4 C pz 93 -2.367917 4 C s 184 -2.258736 7 C s 116 -2.048241 4 C dzz 186 -1.756864 7 C py 98 1.646105 4 C px 101 1.480879 4 C s 99 1.456416 4 C py Vector 290 Occ=0.000000D+00 E= 2.722625D+00 MO Center= 3.3D-01, -5.3D-02, -3.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.283734 7 C s 97 -4.139455 4 C s 188 -3.275748 7 C s 358 -3.006942 13 C s 362 2.335615 13 C s 361 2.203205 13 C pz 273 -2.153448 10 C py 300 -1.873990 11 F s 329 1.809591 12 F s 187 1.784081 7 C pz Vector 291 Occ=0.000000D+00 E= 2.735244D+00 MO Center= 2.2D-01, 7.6D-02, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.727201 7 C s 271 -5.591826 10 C s 187 2.948183 7 C pz 97 -2.842360 4 C s 188 -2.740600 7 C s 273 2.396636 10 C py 180 -2.297951 7 C s 126 -2.188133 5 F s 242 2.116242 9 F s 288 2.048155 10 C dyy Vector 292 Occ=0.000000D+00 E= 2.792329D+00 MO Center= -5.8D-01, 3.8D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.748808 4 C s 39 -5.842963 2 C s 101 -4.915567 4 C s 184 -4.336047 7 C s 185 2.808394 7 C px 99 2.512915 4 C py 466 2.460326 17 H s 43 2.239160 2 C s 275 2.189896 10 C s 41 1.897502 2 C py Vector 293 Occ=0.000000D+00 E= 2.816982D+00 MO Center= -5.4D-01, 4.6D-01, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.011940 10 C s 101 5.416198 4 C s 39 5.185685 2 C s 358 -5.112788 13 C s 275 -4.311255 10 C s 267 -2.958613 10 C s 466 -2.859276 17 H s 272 -2.605073 10 C px 43 -2.451204 2 C s 97 -2.394094 4 C s Vector 294 Occ=0.000000D+00 E= 2.827415D+00 MO Center= -7.5D-01, 1.9D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.942598 10 C s 101 3.075630 4 C s 39 2.890405 2 C s 466 -2.417789 17 H s 187 -1.977570 7 C pz 57 1.961701 2 C dyz 43 -1.793955 2 C s 242 -1.729590 9 F s 274 -1.680479 10 C pz 202 -1.667495 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.908925D+00 MO Center= 8.8D-02, -1.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.602434 10 C s 271 -5.042487 10 C s 358 4.472581 13 C s 362 -2.954270 13 C s 184 2.533339 7 C s 354 -2.471370 13 C s 185 2.400391 7 C px 466 -2.231229 17 H s 101 -2.152069 4 C s 97 2.102586 4 C s Vector 296 Occ=0.000000D+00 E= 2.939511D+00 MO Center= 1.3D-01, 1.3D-01, -9.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.617659 9 F s 286 2.338647 10 C dxy 466 -2.304522 17 H s 271 -2.053372 10 C s 43 1.982838 2 C s 186 -1.732671 7 C py 187 1.621559 7 C pz 416 1.617307 15 F s 203 -1.504715 7 C dzz 202 1.385698 7 C dyz Vector 297 Occ=0.000000D+00 E= 2.982872D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.595192 4 C s 101 3.351196 4 C s 275 -3.165175 10 C s 466 -2.586575 17 H s 40 -2.571158 2 C px 43 -2.565073 2 C s 39 -2.107688 2 C s 358 -2.068205 13 C s 362 1.976443 13 C s 116 -1.613473 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.998919D+00 MO Center= -6.9D-01, -5.4D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.989957 4 C s 39 -3.500025 2 C s 184 -3.219987 7 C s 99 2.602166 4 C py 112 -2.522874 4 C dxy 213 -2.141600 8 F s 199 -2.078028 7 C dxy 186 -1.993479 7 C py 273 -1.713887 10 C py 329 1.624882 12 F s Vector 299 Occ=0.000000D+00 E= 3.049312D+00 MO Center= -3.0D-02, -2.1D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.293039 7 C s 271 -3.647697 10 C s 186 2.355963 7 C py 272 2.351992 10 C px 113 2.266926 4 C dxz 187 2.188058 7 C pz 200 1.969019 7 C dxz 100 -1.760834 4 C pz 180 -1.758722 7 C s 300 -1.710412 11 F s Vector 300 Occ=0.000000D+00 E= 3.109188D+00 MO Center= 2.6D-01, -9.5D-02, 1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.086903 4 C s 184 -3.101061 7 C s 188 2.789420 7 C s 43 -2.515167 2 C s 274 -2.049085 10 C pz 213 -1.965176 8 F s 362 -1.858800 13 C s 201 1.577892 7 C dyy 98 1.562990 4 C px 358 1.515860 13 C s Vector 301 Occ=0.000000D+00 E= 3.130728D+00 MO Center= 2.3D-01, -9.1D-02, 8.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.553873 7 C s 39 3.153795 2 C s 188 -2.416829 7 C s 271 -2.356619 10 C s 287 -1.955933 10 C dxz 373 1.963823 13 C dxy 272 1.794162 10 C px 275 1.589771 10 C s 300 -1.571702 11 F s 97 -1.534156 4 C s Vector 302 Occ=0.000000D+00 E= 3.147230D+00 MO Center= 6.1D-01, -1.8D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.060454 12 F s 273 1.953387 10 C py 376 -1.892166 13 C dyz 288 1.598474 10 C dyy 362 1.385425 13 C s 289 -1.271775 10 C dyz 372 1.176608 13 C dxx 333 -1.161547 12 F s 43 -1.147649 2 C s 100 1.122486 4 C pz Vector 303 Occ=0.000000D+00 E= 3.239237D+00 MO Center= 2.7D-03, -6.3D-02, 9.4D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.293327 10 C s 188 2.524445 7 C s 329 2.082502 12 F s 126 -1.928287 5 F s 416 1.925333 15 F s 445 1.783861 16 F s 185 -1.752879 7 C px 99 -1.602448 4 C py 155 -1.567038 6 F s 267 -1.566328 10 C s Vector 304 Occ=0.000000D+00 E= 3.309012D+00 MO Center= -5.2D-01, 7.2D-02, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.808861 7 C s 242 -2.069260 9 F s 39 1.968827 2 C s 101 -1.875792 4 C s 97 1.765264 4 C s 275 -1.689658 10 C s 466 1.446036 17 H s 184 -1.361744 7 C s 99 -1.235821 4 C py 186 1.207714 7 C py Vector 305 Occ=0.000000D+00 E= 3.331594D+00 MO Center= -9.9D-02, -4.4D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.159392 11 F s 155 1.125169 6 F s 100 0.969435 4 C pz 272 -0.934039 10 C px 112 -0.890299 4 C dxy 159 0.852655 6 F s 35 -0.810096 2 C s 99 0.806092 4 C py 113 -0.758886 4 C dxz 304 0.727853 11 F s Vector 306 Occ=0.000000D+00 E= 3.349048D+00 MO Center= -1.1D+00, 5.7D-01, -7.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.101299 2 C dyz 38 1.587771 2 C pz 100 1.560927 4 C pz 68 1.506070 3 F s 55 1.307608 2 C dxz 42 1.283591 2 C pz 155 1.209219 6 F s 188 -1.071270 7 C s 362 1.065884 13 C s 10 -1.058975 1 F s Vector 307 Occ=0.000000D+00 E= 3.364439D+00 MO Center= -4.3D-02, 1.1D-01, -9.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.587170 7 C s 101 -2.565949 4 C s 39 2.250649 2 C s 185 1.369839 7 C px 387 -1.349177 14 F s 41 -1.333918 2 C py 213 -1.311637 8 F s 300 -1.305056 11 F s 10 1.222726 1 F s 98 1.212001 4 C px Vector 308 Occ=0.000000D+00 E= 3.385703D+00 MO Center= 1.1D-01, 1.9D-01, 2.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.343271 4 C s 188 2.324057 7 C s 39 2.306470 2 C s 300 -1.813416 11 F s 272 1.625464 10 C px 466 1.345689 17 H s 41 -1.260788 2 C py 360 1.251307 13 C py 275 1.203955 10 C s 155 1.110385 6 F s Vector 309 Occ=0.000000D+00 E= 3.405481D+00 MO Center= 5.1D-02, -8.0D-02, 5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.389184 10 C s 184 2.163561 7 C s 271 -2.042633 10 C s 359 -1.861426 13 C px 416 1.806924 15 F s 374 -1.508995 13 C dxz 272 1.409561 10 C px 187 1.339705 7 C pz 186 1.258728 7 C py 466 1.135738 17 H s Vector 310 Occ=0.000000D+00 E= 3.427705D+00 MO Center= 1.2D-01, -3.7D-02, 3.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.650046 4 C s 358 2.532714 13 C s 39 -2.050408 2 C s 466 -1.985799 17 H s 242 -1.622473 9 F s 35 1.571341 2 C s 374 -1.553271 13 C dxz 387 -1.552018 14 F s 361 -1.510781 13 C pz 275 1.418425 10 C s Vector 311 Occ=0.000000D+00 E= 3.457389D+00 MO Center= -6.8D-02, -8.9D-03, 1.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.652728 4 C s 126 -1.700063 5 F s 274 -1.581023 10 C pz 213 -1.570329 8 F s 98 -1.554297 4 C px 116 1.434316 4 C dzz 329 -1.403111 12 F s 376 -1.338533 13 C dyz 155 -1.326290 6 F s 300 -1.319632 11 F s Vector 312 Occ=0.000000D+00 E= 3.461975D+00 MO Center= -1.3D+00, 6.7D-01, -7.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.660693 7 C s 466 -2.518384 17 H s 97 1.755321 4 C s 40 -1.662932 2 C px 43 -1.647013 2 C s 41 -1.599978 2 C py 98 1.594043 4 C px 55 1.409167 2 C dxz 14 1.172422 1 F s 56 1.161240 2 C dyy Vector 313 Occ=0.000000D+00 E= 3.465955D+00 MO Center= -5.9D-01, 4.0D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.535938 13 C s 55 1.826752 2 C dxz 275 1.607056 10 C s 100 -1.477944 4 C pz 376 1.485195 13 C dyz 42 1.458659 2 C pz 445 -1.294525 16 F s 188 -1.232108 7 C s 155 -1.204986 6 F s 93 1.182274 4 C s Vector 314 Occ=0.000000D+00 E= 3.482008D+00 MO Center= -4.8D-02, 3.1D-02, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.279944 10 C s 373 2.544424 13 C dxy 101 -2.239805 4 C s 445 2.222580 16 F s 155 1.926609 6 F s 115 -1.563536 4 C dyz 360 -1.532369 13 C py 41 -1.381201 2 C py 362 -1.373064 13 C s 93 -1.342700 4 C s Vector 315 Occ=0.000000D+00 E= 3.520737D+00 MO Center= 1.3D-01, -2.6D-02, 5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.226448 7 C s 101 -3.843253 4 C s 376 -2.458066 13 C dyz 273 -1.767918 10 C py 113 1.702739 4 C dxz 358 1.704268 13 C s 100 -1.684053 4 C pz 300 -1.586745 11 F s 184 1.479450 7 C s 272 1.239060 10 C px Vector 316 Occ=0.000000D+00 E= 3.534508D+00 MO Center= 4.9D-01, -2.3D-01, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.417077 13 C dxz 361 2.018465 13 C pz 362 2.020485 13 C s 275 -1.825523 10 C s 376 1.693209 13 C dyz 267 1.610900 10 C s 360 -1.553160 13 C py 290 1.375733 10 C dzz 274 1.310584 10 C pz 271 -1.233799 10 C s Vector 317 Occ=0.000000D+00 E= 3.560215D+00 MO Center= 3.9D-01, -1.4D-01, 6.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.050861 7 C s 358 4.733465 13 C s 275 -4.384336 10 C s 361 -4.283258 13 C pz 274 -3.488647 10 C pz 271 -3.126105 10 C s 101 -2.120817 4 C s 272 1.964980 10 C px 287 1.772679 10 C dxz 99 1.727682 4 C py Vector 318 Occ=0.000000D+00 E= 3.574114D+00 MO Center= -1.1D+00, 5.2D-01, -7.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.104139 4 C s 188 -5.548424 7 C s 99 3.425986 4 C py 54 2.942772 2 C dxy 39 -2.473196 2 C s 41 2.481706 2 C py 275 2.345504 10 C s 43 -2.063570 2 C s 187 -1.460910 7 C pz 114 1.325499 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.615716D+00 MO Center= -1.1D-01, -7.6D-02, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.550161 10 C s 185 -3.162171 7 C px 98 -2.665578 4 C px 187 -2.658276 7 C pz 272 -2.391886 10 C px 97 -1.936320 4 C s 111 -1.776796 4 C dxx 100 -1.705579 4 C pz 275 1.708483 10 C s 181 -1.510410 7 C px Vector 320 Occ=0.000000D+00 E= 3.632927D+00 MO Center= 1.2D-01, -2.1D-01, -4.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.728072 2 C s 188 2.490567 7 C s 185 1.668347 7 C px 272 1.666302 10 C px 273 -1.628808 10 C py 112 -1.591166 4 C dxy 329 1.519153 12 F s 43 -1.473150 2 C s 200 -1.443892 7 C dxz 274 1.447418 10 C pz Vector 321 Occ=0.000000D+00 E= 3.660350D+00 MO Center= -1.1D-01, -1.1D-01, -3.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.044690 4 C s 184 -4.500142 7 C s 43 -4.089081 2 C s 98 3.453571 4 C px 188 -2.729146 7 C s 274 -2.636393 10 C pz 186 -2.459025 7 C py 112 2.320516 4 C dxy 287 2.307255 10 C dxz 187 -2.220597 7 C pz Vector 322 Occ=0.000000D+00 E= 3.672667D+00 MO Center= -6.2D-01, 4.2D-01, -4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.621483 2 C s 40 2.874915 2 C px 184 -2.532391 7 C s 466 2.327382 17 H s 101 2.311140 4 C s 36 1.963289 2 C px 329 1.892778 12 F s 68 -1.865276 3 F s 10 -1.729129 1 F s 99 -1.650094 4 C py Vector 323 Occ=0.000000D+00 E= 3.679993D+00 MO Center= -3.2D-01, -6.9D-02, -6.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.461913 7 C s 115 -2.060912 4 C dyz 126 -1.766786 5 F s 274 1.691020 10 C pz 187 1.563159 7 C pz 466 1.466319 17 H s 10 -1.446234 1 F s 289 -1.358815 10 C dyz 287 -1.327390 10 C dxz 199 -1.214890 7 C dxy Vector 324 Occ=0.000000D+00 E= 3.696332D+00 MO Center= 3.7D-01, -8.0D-02, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.861986 10 C dyz 97 2.790634 4 C s 271 -2.545862 10 C s 185 2.230866 7 C px 115 -1.781581 4 C dyz 98 1.731545 4 C px 287 -1.706538 10 C dxz 198 -1.499447 7 C dxx 113 1.355717 4 C dxz 100 1.331461 4 C pz Vector 325 Occ=0.000000D+00 E= 3.702441D+00 MO Center= -2.5D-01, 4.1D-02, -3.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.560641 4 C s 275 -5.085089 10 C s 43 -3.043158 2 C s 112 2.685832 4 C dxy 186 -2.113828 7 C py 115 2.017969 4 C dyz 286 -1.740138 10 C dxy 68 -1.609177 3 F s 362 1.580489 13 C s 185 -1.463188 7 C px Vector 326 Occ=0.000000D+00 E= 3.721416D+00 MO Center= -2.6D-01, -6.8D-02, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.444174 7 C s 113 -3.678845 4 C dxz 184 3.243919 7 C s 202 2.408571 7 C dyz 200 -1.929988 7 C dxz 289 1.611437 10 C dyz 187 1.521837 7 C pz 126 -1.431859 5 F s 286 1.398085 10 C dxy 203 -1.323175 7 C dzz Vector 327 Occ=0.000000D+00 E= 3.790582D+00 MO Center= 1.8D-01, -1.6D-01, -3.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.559965 7 C s 275 -5.408402 10 C s 199 -2.941484 7 C dxy 198 -2.509473 7 C dxx 290 2.246137 10 C dzz 300 -2.249393 11 F s 112 -2.224785 4 C dxy 329 1.963702 12 F s 115 1.861772 4 C dyz 273 -1.859636 10 C py Vector 328 Occ=0.000000D+00 E= 3.826816D+00 MO Center= -4.8D-02, -6.3D-02, -5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.920035 8 F s 242 -3.902415 9 F s 186 3.055944 7 C py 200 -2.651554 7 C dxz 101 -2.244114 4 C s 466 2.219419 17 H s 182 2.111403 7 C py 188 2.039751 7 C s 115 1.935558 4 C dyz 201 -1.930357 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.887567D+00 MO Center= -1.1D-01, 2.6D-03, -4.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.701644 2 C s 466 2.367064 17 H s 40 2.182367 2 C px 358 -2.079253 13 C s 242 1.960514 9 F s 99 -1.758059 4 C py 185 -1.752487 7 C px 274 1.728007 10 C pz 36 1.689350 2 C px 329 -1.691488 12 F s Vector 330 Occ=0.000000D+00 E= 3.948007D+00 MO Center= -6.0D-01, 2.7D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.325967 13 C s 188 -3.044805 7 C s 275 -3.056141 10 C s 43 2.850350 2 C s 416 2.632673 15 F s 155 2.448523 6 F s 466 2.460158 17 H s 445 -2.439550 16 F s 359 -2.270678 13 C px 126 -2.142505 5 F s Vector 331 Occ=0.000000D+00 E= 4.001001D+00 MO Center= -1.2D+00, 1.1D+00, -8.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.164594 3 F s 10 -3.906358 1 F s 275 -3.511842 10 C s 14 2.492242 1 F s 72 -2.404320 3 F s 362 2.232780 13 C s 329 -2.093297 12 F s 387 -2.029566 14 F s 184 -1.974651 7 C s 155 -1.860822 6 F s Vector 332 Occ=0.000000D+00 E= 4.034932D+00 MO Center= 9.6D-01, -2.4D-01, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.312481 15 F s 387 -5.465315 14 F s 300 3.461861 11 F s 271 -3.023001 10 C s 101 2.751619 4 C s 360 -2.080234 13 C py 389 -1.896072 14 F py 356 -1.752487 13 C py 10 1.712465 1 F s 68 -1.707977 3 F s Vector 333 Occ=0.000000D+00 E= 4.047621D+00 MO Center= -8.3D-01, 2.9D-01, 4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.953561 16 F s 387 -4.108443 14 F s 68 -2.747528 3 F s 416 -2.717462 15 F s 101 2.524506 4 C s 275 2.534041 10 C s 358 2.338047 13 C s 271 -2.281866 10 C s 42 -2.146727 2 C pz 184 1.773834 7 C s Vector 334 Occ=0.000000D+00 E= 4.049840D+00 MO Center= -1.4D+00, 5.5D-01, -2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.930226 16 F s 10 -3.464644 1 F s 387 -2.836548 14 F s 42 2.794108 2 C pz 97 -1.538300 4 C s 416 -1.500867 15 F s 271 1.423510 10 C s 68 1.381488 3 F s 72 1.278062 3 F s 39 1.268698 2 C s Vector 335 Occ=0.000000D+00 E= 4.095884D+00 MO Center= -6.4D-01, -2.2D-01, -7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.163682 10 C s 155 4.950290 6 F s 213 4.008083 8 F s 362 3.721166 13 C s 97 -3.393636 4 C s 126 -3.122189 5 F s 242 -2.843798 9 F s 188 2.779313 7 C s 329 -2.588557 12 F s 68 -2.415391 3 F s Vector 336 Occ=0.000000D+00 E= 4.122046D+00 MO Center= -3.9D-01, 3.5D-01, -3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.345365 4 C s 188 -5.807737 7 C s 275 4.609024 10 C s 242 -4.498319 9 F s 43 -4.066497 2 C s 126 4.030994 5 F s 10 -3.228633 1 F s 68 -3.185588 3 F s 97 -3.104655 4 C s 329 2.978817 12 F s Vector 337 Occ=0.000000D+00 E= 4.129017D+00 MO Center= -1.5D+00, 4.8D-01, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.127685 2 C s 184 3.640081 7 C s 97 -2.007879 4 C s 199 -1.850160 7 C dxy 155 -1.670930 6 F s 101 1.623266 4 C s 387 -1.623943 14 F s 35 -1.610239 2 C s 53 -1.596710 2 C dxx 112 -1.470189 4 C dxy Vector 338 Occ=0.000000D+00 E= 4.147838D+00 MO Center= 7.7D-01, -2.1D-01, 6.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.720470 11 F s 188 4.596926 7 C s 416 4.091097 15 F s 358 -4.030673 13 C s 275 -3.963053 10 C s 271 3.484530 10 C s 213 3.029893 8 F s 445 2.780579 16 F s 155 -2.590792 6 F s 362 2.424855 13 C s Vector 339 Occ=0.000000D+00 E= 4.198510D+00 MO Center= 2.7D-01, -2.6D-01, -6.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.410161 4 C s 300 -5.848530 11 F s 155 5.452785 6 F s 387 -3.982209 14 F s 275 -3.435558 10 C s 329 2.782114 12 F s 68 2.572105 3 F s 272 2.352218 10 C px 100 2.239837 4 C pz 43 -2.076450 2 C s Vector 340 Occ=0.000000D+00 E= 4.220947D+00 MO Center= 3.9D-01, -2.9D-01, 3.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.546188 8 F s 242 -4.141284 9 F s 358 4.033988 13 C s 445 -3.580919 16 F s 97 2.916404 4 C s 387 -2.907497 14 F s 43 2.693188 2 C s 155 -2.557024 6 F s 10 2.424319 1 F s 362 -1.986210 13 C s Vector 341 Occ=0.000000D+00 E= 4.245635D+00 MO Center= 3.9D-01, 3.4D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.147718 10 C s 329 -4.803496 12 F s 68 -4.221843 3 F s 39 3.781016 2 C s 10 -3.742054 1 F s 300 -3.510410 11 F s 213 -2.982039 8 F s 362 2.767528 13 C s 155 -2.551316 6 F s 275 -2.431281 10 C s Vector 342 Occ=0.000000D+00 E= 4.276317D+00 MO Center= 2.7D-01, -1.0D-01, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.073197 7 C s 445 3.529222 16 F s 101 -3.478525 4 C s 213 -2.920335 8 F s 188 2.486530 7 C s 275 -2.428421 10 C s 362 2.422768 13 C s 387 2.337973 14 F s 97 -1.969933 4 C s 43 1.799243 2 C s Vector 343 Occ=0.000000D+00 E= 4.289681D+00 MO Center= -3.8D-02, -2.7D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.893736 4 C s 184 -4.282317 7 C s 97 3.013628 4 C s 329 3.017745 12 F s 43 -2.933711 2 C s 188 -2.729283 7 C s 271 -1.965715 10 C s 126 -1.834674 5 F s 10 -1.786801 1 F s 242 1.779384 9 F s Vector 344 Occ=0.000000D+00 E= 4.307752D+00 MO Center= -4.0D-01, -4.2D-01, -1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.190785 4 C s 126 7.224077 5 F s 97 -6.214711 4 C s 329 -4.546789 12 F s 271 4.437352 10 C s 43 -4.233721 2 C s 155 3.826199 6 F s 213 3.654068 8 F s 184 -3.584359 7 C s 275 -2.388328 10 C s Vector 345 Occ=0.000000D+00 E= 4.324269D+00 MO Center= 4.3D-01, 3.0D-01, -4.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.816606 7 C s 275 -6.618207 10 C s 242 -6.168048 9 F s 188 -4.851033 7 C s 362 3.482144 13 C s 43 3.056781 2 C s 329 -2.871797 12 F s 300 -2.594134 11 F s 213 -2.286210 8 F s 68 1.791643 3 F s Vector 346 Occ=0.000000D+00 E= 4.325970D+00 MO Center= -4.7D-01, 1.5D-01, 4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.281289 7 C s 275 -11.545756 10 C s 101 -5.416860 4 C s 184 -4.185385 7 C s 362 3.328679 13 C s 445 -3.252463 16 F s 10 -3.195326 1 F s 242 2.710603 9 F s 191 2.291739 7 C pz 276 2.062417 10 C px Vector 347 Occ=0.000000D+00 E= 4.360883D+00 MO Center= -2.1D-01, -5.5D-02, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.294609 4 C s 275 -10.844639 10 C s 43 -7.973164 2 C s 362 7.909160 13 C s 188 -6.806425 7 C s 300 -3.462346 11 F s 155 3.348526 6 F s 126 3.060510 5 F s 103 2.882482 4 C py 159 -2.587074 6 F s Vector 348 Occ=0.000000D+00 E= 4.370701D+00 MO Center= 8.1D-01, -7.0D-01, -5.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.712114 7 C s 275 -16.233730 10 C s 101 -7.592692 4 C s 213 4.629622 8 F s 362 3.370359 13 C s 191 3.268314 7 C pz 217 -3.228840 8 F s 242 2.915997 9 F s 246 -2.365149 9 F s 276 2.342470 10 C px Vector 349 Occ=0.000000D+00 E= 4.378910D+00 MO Center= 3.5D-01, -1.3D-01, 2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.661124 13 C s 188 -4.132140 7 C s 213 3.159508 8 F s 242 -3.149577 9 F s 184 -2.768548 7 C s 445 2.635831 16 F s 97 2.379343 4 C s 449 -2.385103 16 F s 271 -2.144932 10 C s 300 2.132653 11 F s Vector 350 Occ=0.000000D+00 E= 4.403291D+00 MO Center= -6.1D-02, -6.1D-02, -2.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.430944 10 C s 362 -5.049401 13 C s 188 3.956288 7 C s 242 -3.349341 9 F s 43 -3.189304 2 C s 358 -2.929803 13 C s 97 2.754910 4 C s 184 2.597146 7 C s 217 -2.467795 8 F s 126 -2.129141 5 F s Vector 351 Occ=0.000000D+00 E= 4.421949D+00 MO Center= -2.1D-01, 3.3D-01, -9.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.391504 4 C s 275 -7.030879 10 C s 43 -5.240780 2 C s 97 3.660387 4 C s 329 -3.604685 12 F s 362 2.555018 13 C s 213 -2.509592 8 F s 39 -2.342709 2 C s 126 2.052122 5 F s 130 -1.966134 5 F s Vector 352 Occ=0.000000D+00 E= 4.429700D+00 MO Center= -4.0D-01, 5.6D-02, 1.9D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.869115 4 C s 275 6.233295 10 C s 126 5.399723 5 F s 43 -5.113432 2 C s 362 -4.618008 13 C s 329 4.375184 12 F s 130 -3.805898 5 F s 333 -3.608974 12 F s 184 -2.803366 7 C s 242 2.278823 9 F s Vector 353 Occ=0.000000D+00 E= 4.475406D+00 MO Center= -2.8D-01, 1.3D-02, -6.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.090687 2 C s 97 2.018702 4 C s 184 -1.977933 7 C s 213 1.928982 8 F s 101 -1.803816 4 C s 358 -1.780224 13 C s 181 -1.659629 7 C px 39 1.617160 2 C s 94 -1.558691 4 C px 362 -1.456158 13 C s Vector 354 Occ=0.000000D+00 E= 4.860354D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.550130 4 C s 43 -5.654566 2 C s 188 -2.206690 7 C s 184 1.583208 7 C s 275 -1.531583 10 C s 36 -1.420592 2 C px 103 1.391733 4 C py 467 1.344518 17 H s 469 -1.207887 17 H px 97 -1.066675 4 C s Vector 355 Occ=0.000000D+00 E= 6.286369D+00 MO Center= 1.2D+00, -6.9D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.764396 7 C s 101 -2.992697 4 C s 278 1.822188 10 C pz 43 1.674226 2 C s 362 -1.662465 13 C s 271 1.013877 10 C s 190 0.940609 7 C py 275 -0.910041 10 C s 384 0.792284 14 F px 103 -0.780164 4 C py Vector 356 Occ=0.000000D+00 E= 6.316500D+00 MO Center= 3.7D-01, 1.7D-01, 1.0D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.985988 4 C s 97 1.617782 4 C s 275 -1.348569 10 C s 43 -1.337545 2 C s 414 0.965370 15 F py 410 -0.773201 15 F py 418 -0.681888 15 F py 189 0.619606 7 C px 39 -0.561467 2 C s 443 -0.540320 16 F py Vector 357 Occ=0.000000D+00 E= 6.322790D+00 MO Center= 2.5D-01, 1.9D-01, -4.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.979807 13 C s 275 -0.784813 10 C s 189 -0.743707 7 C px 101 -0.723124 4 C s 242 -0.672494 9 F s 186 0.665130 7 C py 65 0.657107 3 F px 273 -0.656579 10 C py 213 0.651769 8 F s 43 0.616167 2 C s Vector 358 Occ=0.000000D+00 E= 6.328453D+00 MO Center= -3.2D-01, 5.5D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.674322 7 C s 43 -2.949463 2 C s 39 -2.614073 2 C s 362 -1.099690 13 C s 102 -1.070342 4 C px 103 1.048272 4 C py 14 0.854729 1 F s 35 0.765440 2 C s 45 0.727851 2 C py 278 0.710981 10 C pz Vector 359 Occ=0.000000D+00 E= 6.338321D+00 MO Center= -9.6D-02, -3.3D-01, 9.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.563363 13 C s 188 -1.554011 7 C s 43 1.500957 2 C s 275 -1.185641 10 C s 184 1.099558 7 C s 97 1.020815 4 C s 101 -0.914585 4 C s 360 0.910817 13 C py 39 -0.874852 2 C s 391 0.725337 14 F s Vector 360 Occ=0.000000D+00 E= 6.344693D+00 MO Center= 5.9D-02, 3.5D-01, 3.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.955310 7 C s 39 -2.505738 2 C s 101 -2.359761 4 C s 275 -2.295968 10 C s 43 -1.472801 2 C s 102 -1.385673 4 C px 97 0.921184 4 C s 278 0.836494 10 C pz 276 0.700029 10 C px 35 0.682373 2 C s Vector 361 Occ=0.000000D+00 E= 6.353047D+00 MO Center= 8.7D-02, 6.2D-02, 9.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.184057 10 C s 362 -3.364646 13 C s 101 2.636616 4 C s 188 -2.305429 7 C s 358 -2.264843 13 C s 43 -1.619193 2 C s 184 1.561388 7 C s 449 1.014265 16 F s 39 -0.975884 2 C s 365 0.942019 13 C pz Vector 362 Occ=0.000000D+00 E= 6.366785D+00 MO Center= -8.5D-01, -2.3D-01, -1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.654663 10 C s 101 -2.939414 4 C s 189 -2.620344 7 C px 278 -1.673870 10 C pz 97 1.581539 4 C s 191 -1.522576 7 C pz 39 -1.316568 2 C s 188 -1.267415 7 C s 102 -1.209663 4 C px 43 -1.131696 2 C s Vector 363 Occ=0.000000D+00 E= 6.385144D+00 MO Center= -7.3D-02, 5.4D-02, 3.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.667376 4 C s 188 -3.684501 7 C s 102 1.464246 4 C px 358 1.393024 13 C s 97 -1.304160 4 C s 189 1.280872 7 C px 43 -1.270434 2 C s 184 1.043444 7 C s 362 -1.000674 13 C s 275 0.941554 10 C s Vector 364 Occ=0.000000D+00 E= 6.392586D+00 MO Center= 6.2D-01, -2.4D-01, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.382503 10 C s 362 -2.493642 13 C s 188 -1.955742 7 C s 358 -1.446209 13 C s 101 -0.850683 4 C s 359 -0.844607 13 C px 391 0.839040 14 F s 39 0.794491 2 C s 97 -0.773536 4 C s 191 -0.762949 7 C pz Vector 365 Occ=0.000000D+00 E= 6.403959D+00 MO Center= 1.8D-02, 2.0D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.445008 4 C s 188 -1.960537 7 C s 189 1.517774 7 C px 275 -1.401767 10 C s 102 0.986777 4 C px 358 -0.989888 13 C s 360 -0.867343 13 C py 271 -0.820381 10 C s 14 -0.792035 1 F s 362 -0.782576 13 C s Vector 366 Occ=0.000000D+00 E= 6.405215D+00 MO Center= 3.7D-01, 5.0D-01, 8.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.012495 4 C s 39 1.473607 2 C s 188 -1.395405 7 C s 358 0.911423 13 C s 97 -0.870494 4 C s 43 -0.826506 2 C s 304 0.744661 11 F s 272 -0.708717 10 C px 326 -0.689023 12 F px 278 -0.677603 10 C pz Vector 367 Occ=0.000000D+00 E= 6.408170D+00 MO Center= 2.7D-02, 6.1D-02, -8.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.308603 13 C s 275 3.006647 10 C s 188 -2.337518 7 C s 271 -2.169568 10 C s 101 1.181947 4 C s 43 -1.111841 2 C s 184 1.063251 7 C s 354 -0.959517 13 C s 391 -0.935694 14 F s 210 -0.757545 8 F px Vector 368 Occ=0.000000D+00 E= 6.418758D+00 MO Center= -2.1D-01, -4.0D-02, -5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.099804 4 C s 188 -3.654328 7 C s 275 3.288645 10 C s 43 -1.548761 2 C s 362 -1.517229 13 C s 271 -1.359652 10 C s 102 1.294444 4 C px 358 1.232363 13 C s 184 -1.011825 7 C s 273 -0.991892 10 C py Vector 369 Occ=0.000000D+00 E= 6.423338D+00 MO Center= -2.4D-01, -5.8D-01, -6.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.923939 4 C s 275 -1.136407 10 C s 278 1.100029 10 C pz 102 1.001764 4 C px 98 -0.960728 4 C px 362 -0.946016 13 C s 189 0.931244 7 C px 130 -0.849804 5 F s 99 -0.777254 4 C py 152 -0.775448 6 F px Vector 370 Occ=0.000000D+00 E= 6.433703D+00 MO Center= 1.6D-01, -2.1D-01, -3.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.826573 7 C s 184 -2.135421 7 C s 43 -1.546785 2 C s 101 1.499046 4 C s 362 -1.504466 13 C s 130 -1.284957 5 F s 100 1.169232 4 C pz 333 -1.125007 12 F s 273 0.985882 10 C py 191 0.927692 7 C pz Vector 371 Occ=0.000000D+00 E= 6.445237D+00 MO Center= 5.8D-01, 4.1D-01, 2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.406410 4 C s 43 -3.052212 2 C s 358 2.467446 13 C s 97 -2.127756 4 C s 188 -2.118681 7 C s 275 1.941503 10 C s 333 -1.316850 12 F s 278 -1.094029 10 C pz 103 0.939364 4 C py 273 0.925873 10 C py Vector 372 Occ=0.000000D+00 E= 6.454033D+00 MO Center= 2.5D-01, -7.1D-01, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.787251 10 C s 271 -2.486129 10 C s 362 -2.462123 13 C s 188 -2.368789 7 C s 187 1.431151 7 C pz 246 1.160293 9 F s 185 -0.913168 7 C px 217 0.914795 8 F s 416 0.811513 15 F s 186 0.800904 7 C py Vector 373 Occ=0.000000D+00 E= 6.463080D+00 MO Center= 4.4D-01, 1.1D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.131317 13 C s 275 3.263131 10 C s 272 1.808016 10 C px 101 -1.564146 4 C s 39 -1.458094 2 C s 188 -1.236875 7 C s 271 -1.187768 10 C s 184 1.026825 7 C s 304 -1.026170 11 F s 186 1.019396 7 C py Vector 374 Occ=0.000000D+00 E= 6.506120D+00 MO Center= -9.5D-01, 2.3D-01, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.163076 4 C s 188 -6.837016 7 C s 184 3.175945 7 C s 275 2.721712 10 C s 39 2.193209 2 C s 43 -1.994316 2 C s 271 -1.484024 10 C s 99 -1.325213 4 C py 189 1.118967 7 C px 445 1.070746 16 F s Vector 375 Occ=0.000000D+00 E= 6.519718D+00 MO Center= 5.7D-01, 6.0D-01, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.010854 7 C s 275 -3.235671 10 C s 97 3.168186 4 C s 271 2.717315 10 C s 130 -1.696417 5 F s 101 1.498528 4 C s 43 -1.337009 2 C s 184 -1.309531 7 C s 358 -1.281292 13 C s 217 -1.231013 8 F s Vector 376 Occ=0.000000D+00 E= 6.527268D+00 MO Center= 1.4D-01, -5.2D-01, -9.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.212128 4 C s 188 1.734995 7 C s 185 1.570611 7 C px 362 -1.476336 13 C s 304 -1.333842 11 F s 130 -1.269595 5 F s 275 1.153123 10 C s 246 -1.115350 9 F s 271 1.048647 10 C s 272 0.944916 10 C px Vector 377 Occ=0.000000D+00 E= 6.550922D+00 MO Center= 3.2D-01, -2.5D-01, -6.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.931590 10 C s 362 -5.691923 13 C s 188 3.657270 7 C s 184 2.592320 7 C s 43 -2.437677 2 C s 101 2.393973 4 C s 97 2.305953 4 C s 217 -2.091472 8 F s 246 -1.918344 9 F s 278 1.831871 10 C pz Vector 378 Occ=0.000000D+00 E= 6.570098D+00 MO Center= -2.8D-01, 1.3D-03, -3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.846689 10 C s 184 3.886710 7 C s 101 -3.456633 4 C s 97 -3.231246 4 C s 271 3.069666 10 C s 362 -2.824503 13 C s 39 -2.103852 2 C s 188 2.000698 7 C s 358 -1.823790 13 C s 189 -1.249863 7 C px Vector 379 Occ=0.000000D+00 E= 6.579163D+00 MO Center= -5.3D-01, -6.6D-01, 5.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.540966 4 C s 275 -2.332710 10 C s 43 1.962479 2 C s 184 -1.893048 7 C s 387 1.648038 14 F s 358 -1.573745 13 C s 272 -1.500692 10 C px 213 1.468998 8 F s 100 -1.350389 4 C pz 159 -1.323997 6 F s Vector 380 Occ=0.000000D+00 E= 6.582168D+00 MO Center= 1.1D+00, -1.2D-01, -4.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.234516 10 C s 188 8.779466 7 C s 271 -4.138296 10 C s 101 -4.071572 4 C s 184 3.763531 7 C s 362 3.265889 13 C s 333 1.458728 12 F s 304 1.286467 11 F s 191 1.214385 7 C pz 276 1.175022 10 C px Vector 381 Occ=0.000000D+00 E= 6.619608D+00 MO Center= -1.2D+00, 9.7D-01, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.130826 4 C s 43 -5.533853 2 C s 39 -4.802296 2 C s 97 3.701806 4 C s 271 -1.535845 10 C s 184 1.489383 7 C s 103 1.480511 4 C py 358 1.405534 13 C s 275 -1.221829 10 C s 246 -1.182813 9 F s Vector 382 Occ=0.000000D+00 E= 6.742018D+00 MO Center= -1.3D+00, 1.2D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.221589 7 C s 275 -2.200029 10 C s 101 1.622877 4 C s 271 -1.588235 10 C s 97 1.512546 4 C s 184 1.335409 7 C s 43 -1.236591 2 C s 9 1.007013 1 F pz 39 -1.002288 2 C s 5 -0.747205 1 F pz Vector 383 Occ=0.000000D+00 E= 6.774510D+00 MO Center= 7.6D-01, -5.4D-01, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.305511 4 C s 101 1.149239 4 C s 385 -1.056718 14 F py 188 -0.830362 7 C s 381 0.782233 14 F py 360 0.753179 13 C py 273 -0.666130 10 C py 327 0.635461 12 F py 391 0.634824 14 F s 356 -0.614367 13 C py Vector 384 Occ=0.000000D+00 E= 6.810704D+00 MO Center= 2.8D-01, -2.9D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.203771 7 C s 362 -0.803557 13 C s 100 0.734448 4 C pz 185 -0.701256 7 C px 442 -0.674644 16 F px 275 0.663353 10 C s 290 0.620831 10 C dzz 297 -0.590804 11 F px 188 0.564059 7 C s 211 -0.564810 8 F py Vector 385 Occ=0.000000D+00 E= 6.834547D+00 MO Center= 7.0D-02, -2.1D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.704910 7 C s 184 1.703882 7 C s 101 -1.508167 4 C s 271 1.214716 10 C s 97 -0.988239 4 C s 442 -0.918177 16 F px 358 -0.873839 13 C s 186 -0.810404 7 C py 187 0.788742 7 C pz 213 -0.746073 8 F s Vector 386 Occ=0.000000D+00 E= 6.888884D+00 MO Center= 1.2D-01, -1.0D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.564262 7 C s 101 -2.831898 4 C s 275 -2.120850 10 C s 184 1.374832 7 C s 43 0.948391 2 C s 115 -0.825970 4 C dyz 186 0.702539 7 C py 190 0.683146 7 C py 202 0.685179 7 C dyz 297 -0.675501 11 F px Vector 387 Occ=0.000000D+00 E= 6.940941D+00 MO Center= 6.9D-01, -3.8D-01, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.115304 10 C s 358 1.051962 13 C s 362 -0.935967 13 C s 39 -0.907284 2 C s 211 -0.877712 8 F py 188 -0.867216 7 C s 97 -0.812581 4 C s 288 -0.752937 10 C dyy 327 -0.754439 12 F py 99 -0.685727 4 C py Vector 388 Occ=0.000000D+00 E= 8.668062D+00 MO Center= 8.2D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.887547 13 C s 271 -9.844637 10 C s 354 3.293286 13 C s 372 -3.124448 13 C dxx 375 -3.099801 13 C dyy 377 -3.058284 13 C dzz 366 -2.530932 13 C dxx 369 -2.534139 13 C dyy 371 -2.489108 13 C dzz 184 2.413362 7 C s Vector 389 Occ=0.000000D+00 E= 8.677408D+00 MO Center= 3.3D-02, -3.2D-01, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.503844 7 C s 97 -8.481220 4 C s 271 -4.886620 10 C s 358 -3.335503 13 C s 180 2.889904 7 C s 203 -2.819338 7 C dzz 198 -2.800983 7 C dxx 201 -2.783612 7 C dyy 195 -2.268990 7 C dyy 197 -2.248897 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.700293D+00 MO Center= -1.2D+00, 6.8D-01, -7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.792988 2 C s 97 -6.420427 4 C s 271 4.206861 10 C s 184 -3.843795 7 C s 35 3.493917 2 C s 53 -3.072637 2 C dxx 58 -2.923855 2 C dzz 56 -2.907523 2 C dyy 101 -2.618254 4 C s 47 -2.541017 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.724183D+00 MO Center= -6.1D-01, 2.0D-01, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.249284 4 C s 271 -5.063697 10 C s 39 4.853680 2 C s 358 -4.010256 13 C s 35 3.081712 2 C s 93 2.863374 4 C s 114 -2.204212 4 C dyy 116 -2.186001 4 C dzz 101 -2.088068 4 C s 267 -2.091820 10 C s Vector 392 Occ=0.000000D+00 E= 8.772514D+00 MO Center= 3.2D-01, -1.7D-01, -2.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.860553 7 C s 271 6.393875 10 C s 97 3.782984 4 C s 180 3.275359 7 C s 267 3.114898 10 C s 93 2.478972 4 C s 192 -1.954336 7 C dxx 198 -1.961250 7 C dxx 203 -1.952281 7 C dzz 197 -1.937710 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984710D+00 MO Center= 3.1D-01, -3.8D-01, 1.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.690453 4 C s 188 -1.316997 7 C s 271 1.233333 10 C s 184 -1.155583 7 C s 275 1.011482 10 C s 39 -0.992656 2 C s 101 0.957381 4 C s 397 -0.948041 14 F dxz 457 0.830282 16 F dyz 428 -0.512637 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993943D+00 MO Center= 7.4D-01, -6.3D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.124952 10 C s 97 0.862063 4 C s 428 -0.768972 15 F dyz 39 -0.658459 2 C s 188 0.658509 7 C s 184 -0.640351 7 C s 395 0.565902 14 F dxx 400 -0.535159 14 F dzz 339 -0.463226 12 F dxz 251 -0.449614 9 F dxy Vector 395 Occ=0.000000D+00 E= 9.008011D+00 MO Center= 5.0D-01, 1.2D-01, 1.4D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.313472 7 C s 39 1.275507 2 C s 184 -0.977806 7 C s 358 -0.937400 13 C s 425 0.810937 15 F dxy 457 0.696332 16 F dyz 454 0.631856 16 F dxy 14 -0.579516 1 F s 101 0.559994 4 C s 426 -0.522161 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.009808D+00 MO Center= -6.1D-01, -4.9D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.890917 4 C s 39 -0.809843 2 C s 188 -0.765458 7 C s 136 -0.668448 5 F dxz 138 0.611816 5 F dyz 167 0.556591 6 F dyz 187 -0.535329 7 C pz 101 0.522438 4 C s 251 -0.513298 9 F dxy 184 -0.502603 7 C s Vector 397 Occ=0.000000D+00 E= 9.011869D+00 MO Center= -3.4D-01, 4.3D-01, -2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.156580 13 C s 271 -0.786481 10 C s 78 -0.744321 3 F dxz 457 -0.546624 16 F dyz 20 -0.505691 1 F dxz 97 0.501744 4 C s 312 -0.425452 11 F dyz 362 0.414999 13 C s 339 0.404718 12 F dxz 77 -0.399314 3 F dxy Vector 398 Occ=0.000000D+00 E= 9.021964D+00 MO Center= 9.9D-01, 3.9D-02, -1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.364130 13 C s 39 1.243239 2 C s 97 1.214241 4 C s 312 -1.053321 11 F dyz 275 0.967552 10 C s 362 -0.921161 13 C s 188 0.885123 7 C s 339 0.843104 12 F dxz 43 -0.608448 2 C s 101 0.582226 4 C s Vector 399 Occ=0.000000D+00 E= 9.022828D+00 MO Center= 3.4D-01, -4.1D-02, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.875514 7 C s 251 0.703918 9 F dxy 223 -0.635900 8 F dxz 101 -0.577551 4 C s 78 0.504137 3 F dxz 339 0.479671 12 F dxz 126 -0.443476 5 F s 428 -0.439479 15 F dyz 100 0.424007 4 C pz 275 -0.423907 10 C s Vector 400 Occ=0.000000D+00 E= 9.025242D+00 MO Center= 2.2D-01, -4.0D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.000962 13 C s 164 -0.612827 6 F dxy 97 -0.577495 4 C s 223 -0.522559 8 F dxz 165 0.504036 6 F dxz 101 0.489505 4 C s 184 -0.487617 7 C s 35 -0.471285 2 C s 135 0.418165 5 F dxy 188 -0.389457 7 C s Vector 401 Occ=0.000000D+00 E= 9.067685D+00 MO Center= -2.7D-02, 4.9D-01, -4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.647303 2 C s 271 -0.628909 10 C s 362 -0.566130 13 C s 80 -0.533397 3 F dyz 101 0.522288 4 C s 72 -0.475145 3 F s 275 0.453507 10 C s 164 -0.436031 6 F dxy 337 0.432117 12 F dxx 342 -0.433836 12 F dzz Vector 402 Occ=0.000000D+00 E= 9.084454D+00 MO Center= 9.9D-02, -3.1D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.142885 13 C s 275 0.837617 10 C s 271 -0.570167 10 C s 251 -0.525373 9 F dxy 135 0.493574 5 F dxy 223 0.479747 8 F dxz 39 -0.461084 2 C s 329 0.443952 12 F s 273 -0.417279 10 C py 187 -0.399173 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087019D+00 MO Center= -7.5D-01, 8.2D-01, -9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.383408 10 C s 271 1.221654 10 C s 77 0.875097 3 F dxy 43 -0.792648 2 C s 362 -0.772019 13 C s 101 0.748742 4 C s 19 -0.639352 1 F dxy 80 0.618424 3 F dyz 246 -0.594403 9 F s 184 0.520353 7 C s Vector 404 Occ=0.000000D+00 E= 9.098847D+00 MO Center= 3.1D-01, -6.2D-01, 1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.937557 14 F dxy 397 0.784839 14 F dxz 425 -0.556718 15 F dxy 358 -0.510379 13 C s 180 0.473895 7 C s 402 -0.476261 14 F dxy 39 -0.452937 2 C s 428 -0.446123 15 F dyz 164 0.441386 6 F dxy 271 0.436251 10 C s Vector 405 Occ=0.000000D+00 E= 9.107417D+00 MO Center= 3.2D-01, 3.9D-02, 1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.296750 7 C s 39 -0.936214 2 C s 275 0.733604 10 C s 101 -0.726053 4 C s 180 0.708257 7 C s 455 0.653702 16 F dxz 362 -0.586888 13 C s 397 0.570314 14 F dxz 271 0.519587 10 C s 339 -0.521776 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.115075D+00 MO Center= -5.5D-01, 2.7D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.287031 13 C s 184 0.682623 7 C s 97 -0.649880 4 C s 19 0.630094 1 F dxy 275 -0.598590 10 C s 333 -0.557456 12 F s 180 -0.519415 7 C s 185 -0.464823 7 C px 466 0.447852 17 H s 360 0.431911 13 C py Vector 407 Occ=0.000000D+00 E= 9.119843D+00 MO Center= -6.2D-01, 4.0D-01, -5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.326579 4 C s 19 -1.040596 1 F dxy 358 -0.952165 13 C s 275 0.792335 10 C s 362 -0.754412 13 C s 271 0.709924 10 C s 164 -0.699919 6 F dxy 77 -0.561157 3 F dxy 25 0.543083 1 F dxy 180 0.525079 7 C s Vector 408 Occ=0.000000D+00 E= 9.126743D+00 MO Center= 3.9D-01, -9.7D-02, 9.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.927672 13 C s 101 1.810163 4 C s 271 1.371099 10 C s 43 -0.753913 2 C s 354 0.738268 13 C s 362 -0.637642 13 C s 361 0.547232 13 C pz 217 -0.536969 8 F s 93 0.511343 4 C s 391 0.496633 14 F s Vector 409 Occ=0.000000D+00 E= 9.134912D+00 MO Center= -3.5D-01, -1.7D-01, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.305754 10 C s 101 0.816390 4 C s 97 -0.689329 4 C s 362 -0.650204 13 C s 338 -0.642067 12 F dxy 43 -0.634910 2 C s 39 -0.616114 2 C s 100 -0.590660 4 C pz 358 0.563473 13 C s 223 -0.546948 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140618D+00 MO Center= 7.6D-01, 1.3D-01, -5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.395250 10 C s 43 0.980199 2 C s 39 0.941974 2 C s 97 -0.886960 4 C s 101 -0.822849 4 C s 251 0.742149 9 F dxy 309 -0.684897 11 F dxy 252 0.622147 9 F dxz 362 -0.622176 13 C s 186 -0.616782 7 C py Vector 411 Occ=0.000000D+00 E= 9.147537D+00 MO Center= 3.0D-01, -1.1D-02, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.344572 4 C s 93 -0.699865 4 C s 43 -0.657027 2 C s 188 0.617656 7 C s 358 0.606715 13 C s 304 0.580850 11 F s 254 -0.481254 9 F dyz 184 -0.446254 7 C s 339 -0.447588 12 F dxz 77 -0.442156 3 F dxy Vector 412 Occ=0.000000D+00 E= 9.149449D+00 MO Center= -2.8D-01, 3.4D-02, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.894841 4 C s 184 0.711311 7 C s 354 0.703384 13 C s 271 0.653542 10 C s 358 -0.643822 13 C s 35 0.629040 2 C s 164 0.590828 6 F dxy 77 -0.572936 3 F dxy 39 -0.535102 2 C s 360 -0.449800 13 C py Vector 413 Occ=0.000000D+00 E= 9.164276D+00 MO Center= -3.8D-01, 8.0D-01, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.420023 4 C s 39 -1.063871 2 C s 358 0.983948 13 C s 97 0.909647 4 C s 338 -0.632864 12 F dxy 42 -0.620093 2 C pz 188 -0.610744 7 C s 19 -0.494105 1 F dxy 81 -0.488931 3 F dzz 43 -0.430958 2 C s Vector 414 Occ=0.000000D+00 E= 9.170816D+00 MO Center= 3.3D-01, -1.9D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.366365 10 C s 267 -1.146809 10 C s 275 1.025869 10 C s 39 0.562164 2 C s 304 -0.526830 11 F s 333 -0.516569 12 F s 101 -0.503329 4 C s 339 0.482384 12 F dxz 428 -0.483979 15 F dyz 458 0.470581 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.180331D+00 MO Center= -1.5D-01, -5.0D-02, -3.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.029335 7 C s 271 -1.731226 10 C s 97 -1.375586 4 C s 180 -1.339667 7 C s 101 0.997469 4 C s 201 -0.855638 7 C dyy 275 0.814652 10 C s 203 -0.797969 7 C dzz 43 -0.722032 2 C s 198 -0.703273 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.188811D+00 MO Center= -3.2D-02, 1.2D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.242530 7 C s 271 -1.778445 10 C s 272 0.995716 10 C px 180 -0.877149 7 C s 100 0.770854 4 C pz 39 -0.701034 2 C s 273 -0.701071 10 C py 338 -0.704434 12 F dxy 97 -0.573403 4 C s 309 0.564206 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.217024D+00 MO Center= -1.8D-02, -4.3D-01, -5.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.064669 10 C s 39 1.936422 2 C s 358 -1.245473 13 C s 186 -0.874651 7 C py 35 -0.791507 2 C s 242 0.755616 9 F s 267 0.715384 10 C s 187 0.680172 7 C pz 213 -0.659036 8 F s 188 -0.636782 7 C s Vector 418 Occ=0.000000D+00 E= 9.220824D+00 MO Center= 5.0D-01, -3.9D-01, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.639662 10 C s 188 1.971480 7 C s 358 -1.928525 13 C s 97 1.561275 4 C s 275 -1.126521 10 C s 223 0.901557 8 F dxz 267 -0.889949 10 C s 100 -0.756085 4 C pz 39 0.740297 2 C s 300 -0.719679 11 F s Vector 419 Occ=0.000000D+00 E= 9.227189D+00 MO Center= -2.1D-01, 1.0D-02, -2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.347658 4 C s 271 -1.664368 10 C s 184 -1.223998 7 C s 93 -1.216747 4 C s 101 -1.204730 4 C s 188 0.935600 7 C s 185 0.737211 7 C px 267 0.740832 10 C s 111 -0.613021 4 C dxx 98 0.564836 4 C px Vector 420 Occ=0.000000D+00 E= 9.241135D+00 MO Center= 7.1D-01, -3.3D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.210751 10 C s 97 1.146878 4 C s 359 -0.900293 13 C px 184 -0.881497 7 C s 101 0.801820 4 C s 457 0.719098 16 F dyz 43 -0.698646 2 C s 396 -0.667530 14 F dxy 275 -0.647165 10 C s 429 -0.619090 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.255634D+00 MO Center= 5.0D-01, -1.7D-02, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.755858 10 C s 184 -1.212793 7 C s 275 -0.905272 10 C s 455 -0.817611 16 F dxz 428 -0.792830 15 F dyz 329 -0.777676 12 F s 399 0.731492 14 F dyz 358 -0.640625 13 C s 457 -0.627766 16 F dyz 267 -0.577342 10 C s Vector 422 Occ=0.000000D+00 E= 9.299754D+00 MO Center= -9.6D-01, 8.6D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.685681 4 C s 39 1.609195 2 C s 271 -1.166624 10 C s 275 0.759732 10 C s 78 0.726742 3 F dxz 93 -0.730134 4 C s 80 -0.700961 3 F dyz 101 0.637366 4 C s 40 0.625003 2 C px 20 -0.578102 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308547D+00 MO Center= -1.1D+00, 2.7D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.134862 10 C s 184 -1.727829 7 C s 358 -1.532353 13 C s 97 1.334704 4 C s 20 -0.697317 1 F dxz 267 -0.570269 10 C s 225 0.567160 8 F dyz 180 0.555590 7 C s 19 -0.547014 1 F dxy 93 -0.504944 4 C s Vector 424 Occ=0.000000D+00 E= 9.316404D+00 MO Center= 1.7D-01, 1.0D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.461348 7 C s 39 -0.765074 2 C s 274 0.680884 10 C pz 341 -0.660382 12 F dyz 97 -0.648548 4 C s 20 0.564721 1 F dxz 271 -0.556333 10 C s 310 -0.552562 11 F dxz 43 -0.521934 2 C s 251 -0.524501 9 F dxy Vector 425 Occ=0.000000D+00 E= 9.342624D+00 MO Center= 3.9D-01, 1.8D-01, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.268113 7 C s 97 -0.954452 4 C s 341 0.875411 12 F dyz 362 -0.657757 13 C s 275 0.581710 10 C s 347 -0.567784 12 F dyz 180 -0.551433 7 C s 101 0.529175 4 C s 225 -0.515313 8 F dyz 289 -0.485153 10 C dyz Vector 426 Occ=0.000000D+00 E= 9.376628D+00 MO Center= 3.2D-01, -3.9D-01, 3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.218039 7 C s 39 -1.513075 2 C s 271 1.477852 10 C s 358 -1.180141 13 C s 180 -0.986294 7 C s 310 0.874551 11 F dxz 267 -0.769563 10 C s 35 0.639351 2 C s 316 -0.580339 11 F dxz 399 -0.558309 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.416015D+00 MO Center= 6.9D-01, -2.9D-01, 1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.312760 7 C s 271 -1.877974 10 C s 39 -1.392182 2 C s 97 1.332954 4 C s 180 -1.089681 7 C s 267 1.037215 10 C s 399 0.751984 14 F dyz 310 0.702928 11 F dxz 455 0.580345 16 F dxz 358 -0.576168 13 C s Vector 428 Occ=0.000000D+00 E= 9.432898D+00 MO Center= 2.4D-01, 2.3D-01, -6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.142895 4 C s 271 -1.022581 10 C s 188 -0.853259 7 C s 275 -0.806302 10 C s 289 -0.752100 10 C dyz 310 -0.746137 11 F dxz 185 -0.715028 7 C px 55 -0.639742 2 C dxz 184 0.594671 7 C s 115 0.571967 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.450505D+00 MO Center= 6.3D-01, -3.5D-01, -3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.137487 4 C s 271 -1.615447 10 C s 222 -1.078368 8 F dxy 358 1.001644 13 C s 341 -0.995199 12 F dyz 93 -0.899372 4 C s 228 0.739368 8 F dxy 347 0.690686 12 F dyz 184 -0.655656 7 C s 98 0.614631 4 C px Vector 430 Occ=0.000000D+00 E= 9.512192D+00 MO Center= -5.5D-01, -1.3D-01, -8.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.723477 7 C s 275 -1.297437 10 C s 115 1.106307 4 C dyz 113 -0.852401 4 C dxz 39 -0.744818 2 C s 271 0.706219 10 C s 57 0.688236 2 C dyz 199 0.644367 7 C dxy 200 -0.642333 7 C dxz 55 -0.612701 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549352D+00 MO Center= -6.5D-01, 6.6D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.098514 4 C s 184 -2.047728 7 C s 39 -1.978147 2 C s 188 1.926748 7 C s 271 1.056408 10 C s 101 -0.993349 4 C s 358 -0.895522 13 C s 116 -0.869724 4 C dzz 58 0.767802 2 C dzz 165 -0.735530 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.577350D+00 MO Center= 3.4D-01, 5.1D-01, -6.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.800619 10 C s 101 -1.217144 4 C s 271 -1.209801 10 C s 97 0.975271 4 C s 184 0.928025 7 C s 39 -0.821257 2 C s 286 -0.815067 10 C dxy 338 0.812193 12 F dxy 188 -0.775236 7 C s 358 0.741432 13 C s Vector 433 Occ=0.000000D+00 E= 9.603962D+00 MO Center= 6.5D-02, 2.0D-01, -6.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.525914 4 C s 39 -1.097879 2 C s 225 -0.803906 8 F dyz 338 -0.773149 12 F dxy 271 -0.742604 10 C s 286 0.737696 10 C dxy 202 0.730576 7 C dyz 231 0.616466 8 F dyz 267 0.606152 10 C s 200 -0.597612 7 C dxz Vector 434 Occ=0.000000D+00 E= 9.609633D+00 MO Center= -5.0D-01, -2.6D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.347905 4 C s 200 0.986852 7 C dxz 112 -0.913200 4 C dxy 93 -0.824447 4 C s 113 0.817644 4 C dxz 39 -0.714428 2 C s 202 -0.637511 7 C dyz 225 0.630953 8 F dyz 289 -0.623926 10 C dyz 252 -0.557197 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657822D+00 MO Center= 6.5D-01, -2.3D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.382564 13 C s 372 -1.020571 13 C dxx 373 -0.973850 13 C dxy 416 0.885491 15 F s 396 0.871703 14 F dxy 290 0.757261 10 C dzz 402 -0.704350 14 F dxy 426 -0.645889 15 F dxz 287 0.632180 10 C dxz 419 -0.573945 15 F pz Vector 436 Occ=0.000000D+00 E= 9.676478D+00 MO Center= 5.5D-01, -3.6D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.287861 7 C s 376 1.199435 13 C dyz 455 1.017072 16 F dxz 271 -0.981421 10 C s 275 0.974583 10 C s 373 0.970881 13 C dxy 445 0.930809 16 F s 461 -0.856296 16 F dxz 289 0.843523 10 C dyz 287 -0.800190 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.735817D+00 MO Center= -4.7D-03, -1.5D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.063578 13 C s 184 2.622241 7 C s 271 -2.310171 10 C s 275 2.276234 10 C s 362 -1.569737 13 C s 375 -1.496432 13 C dyy 97 -1.463330 4 C s 372 -1.347016 13 C dxx 39 1.321858 2 C s 387 1.287762 14 F s Vector 438 Occ=0.000000D+00 E= 9.756518D+00 MO Center= -6.8D-01, 2.9D-01, -3.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.614048 13 C s 39 -3.012146 2 C s 275 1.859332 10 C s 97 1.738322 4 C s 68 -1.335852 3 F s 362 -1.283529 13 C s 375 -1.284977 13 C dyy 372 -1.238246 13 C dxx 271 -1.136254 10 C s 58 1.094417 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775506D+00 MO Center= -1.2D+00, 1.5D+00, -6.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.029097 1 F s 101 1.820906 4 C s 42 -1.596179 2 C pz 68 -1.592000 3 F s 43 -1.262972 2 C s 188 1.264377 7 C s 100 -1.253738 4 C pz 22 -1.117238 1 F dyz 38 -1.120719 2 C pz 57 -1.104280 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795444D+00 MO Center= 5.8D-01, 2.3D-01, 2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.030389 12 F s 300 -1.740136 11 F s 273 -1.684437 10 C py 188 1.569520 7 C s 97 1.324578 4 C s 362 -1.299111 13 C s 184 -1.244089 7 C s 271 1.194684 10 C s 304 -1.181411 11 F s 445 1.184441 16 F s Vector 441 Occ=0.000000D+00 E= 9.805618D+00 MO Center= 4.1D-02, 9.3D-03, -1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.120503 12 F s 126 -1.909810 5 F s 242 1.583810 9 F s 100 1.555211 4 C pz 155 1.517182 6 F s 273 -1.307876 10 C py 275 -1.312646 10 C s 331 -1.147550 12 F py 416 1.126920 15 F s 288 -1.072682 10 C dyy Vector 442 Occ=0.000000D+00 E= 9.818433D+00 MO Center= 1.5D-01, -1.4D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.660541 10 C s 126 2.112035 5 F s 300 2.057765 11 F s 100 -1.448117 4 C pz 285 -1.335547 10 C dxx 272 -1.328784 10 C px 101 -1.221624 4 C s 301 -1.008110 11 F px 416 0.965290 15 F s 288 -0.930732 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.831804D+00 MO Center= 4.2D-01, -1.1D+00, -5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.864557 8 F s 186 2.336736 7 C py 271 -2.216895 10 C s 39 -1.963776 2 C s 184 1.961080 7 C s 242 -1.531482 9 F s 215 1.510490 8 F py 201 -1.321448 7 C dyy 101 -1.132047 4 C s 217 1.116231 8 F s Vector 444 Occ=0.000000D+00 E= 9.848046D+00 MO Center= -4.8D-01, -3.1D-01, -6.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.239763 4 C s 155 2.274195 6 F s 387 1.505817 14 F s 360 1.314970 13 C py 116 -1.277439 4 C dzz 68 1.251566 3 F s 271 -1.176113 10 C s 100 1.075980 4 C pz 99 1.050134 4 C py 158 1.046433 6 F pz Vector 445 Occ=0.000000D+00 E= 9.854572D+00 MO Center= 7.6D-01, -4.3D-02, 7.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.328757 7 C s 242 2.703576 9 F s 416 -1.797124 15 F s 187 1.783125 7 C pz 358 -1.706605 13 C s 359 1.608630 13 C px 101 -1.446468 4 C s 43 1.438343 2 C s 203 -1.325510 7 C dzz 449 1.254720 16 F s Vector 446 Occ=0.000000D+00 E= 9.870324D+00 MO Center= 5.4D-01, -2.9D-01, 1.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.207342 7 C s 184 -1.783493 7 C s 242 -1.670201 9 F s 445 1.528868 16 F s 213 -1.508143 8 F s 271 1.361631 10 C s 329 -1.222561 12 F s 359 1.111289 13 C px 203 1.011946 7 C dzz 300 1.011233 11 F s Vector 447 Occ=0.000000D+00 E= 9.879684D+00 MO Center= 7.3D-01, -3.5D-01, 7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.447530 10 C s 97 -2.123774 4 C s 275 -2.115727 10 C s 300 1.903785 11 F s 387 1.782387 14 F s 358 -1.508068 13 C s 416 -1.483420 15 F s 272 -1.351065 10 C px 155 -1.283472 6 F s 285 -1.275129 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299362D+01 MO Center= -9.6D-01, 1.3D+00, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.708808 3 F s 275 -5.543690 10 C s 6 -4.460663 1 F s 68 4.000666 3 F s 188 3.894891 7 C s 101 -3.678677 4 C s 10 -3.188059 1 F s 362 2.504255 13 C s 76 -2.285674 3 F dxx 79 -2.290823 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301164D+01 MO Center= 1.3D+00, 2.0D-02, 2.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.728322 15 F s 416 4.933971 15 F s 441 -3.657314 16 F s 275 -3.032363 10 C s 296 2.712277 11 F s 424 -2.711908 15 F dxx 445 -2.719052 16 F s 427 -2.699379 15 F dyy 429 -2.707677 15 F dzz 433 -2.283344 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306888D+01 MO Center= 2.8D-01, -6.2D-01, 1.6D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.887901 14 F s 101 -4.916782 4 C s 387 4.404457 14 F s 441 -3.693970 16 F s 412 -3.035718 15 F s 445 -2.694639 16 F s 395 -2.379279 14 F dxx 398 -2.385372 14 F dyy 400 -2.376752 14 F dzz 416 -2.288640 15 F s Vector 451 Occ=0.000000D+00 E= 2.316734D+01 MO Center= -1.6D-01, -2.1D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.284538 6 F s 296 4.266268 11 F s 155 4.074379 6 F s 300 3.309526 11 F s 64 -3.170212 3 F s 188 -2.880709 7 C s 101 2.408426 4 C s 68 -2.294180 3 F s 122 -2.197568 5 F s 163 -2.142933 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323490D+01 MO Center= -1.6D-01, 1.8D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.897358 9 F s 242 4.351387 9 F s 6 4.122189 1 F s 209 -3.415494 8 F s 10 3.066613 1 F s 213 -3.032238 8 F s 43 2.683189 2 C s 64 2.390604 3 F s 151 2.044279 6 F s 250 -2.026914 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327833D+01 MO Center= 2.6D-01, 2.0D-01, -3.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.285091 11 F s 300 3.790993 11 F s 64 3.173951 3 F s 43 2.998607 2 C s 325 -3.011987 12 F s 151 -2.898495 6 F s 329 -2.657589 12 F s 155 -2.564103 6 F s 68 2.523151 3 F s 101 -2.447118 4 C s Vector 454 Occ=0.000000D+00 E= 2.331921D+01 MO Center= 8.6D-02, -3.9D-01, 5.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 4.030615 14 F s 275 -3.714454 10 C s 209 3.637128 8 F s 213 3.417127 8 F s 387 3.382583 14 F s 188 3.353225 7 C s 6 3.126571 1 F s 441 3.037518 16 F s 362 2.856744 13 C s 10 2.731135 1 F s Vector 455 Occ=0.000000D+00 E= 2.337239D+01 MO Center= -7.7D-02, -3.8D-02, 7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.907728 16 F s 445 4.068402 16 F s 383 3.248128 14 F s 6 -3.178131 1 F s 101 -3.108549 4 C s 238 2.770498 9 F s 387 2.676995 14 F s 10 -2.547667 1 F s 242 2.532120 9 F s 362 2.501106 13 C s Vector 456 Occ=0.000000D+00 E= 2.348370D+01 MO Center= 2.8D-01, -3.2D-01, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.727981 7 C s 275 -10.084909 10 C s 101 -8.957397 4 C s 238 3.894289 9 F s 209 3.868089 8 F s 122 -3.571028 5 F s 325 -3.572813 12 F s 242 3.195499 9 F s 213 3.149012 8 F s 126 -3.078873 5 F s Vector 457 Occ=0.000000D+00 E= 2.351821D+01 MO Center= -4.2D-01, -2.0D-01, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.747888 4 C s 275 -10.946270 10 C s 43 -6.288992 2 C s 122 5.373697 5 F s 362 5.259619 13 C s 126 5.077142 5 F s 325 -4.107930 12 F s 329 -3.845303 12 F s 151 3.128146 6 F s 97 -3.015059 4 C s Vector 458 Occ=0.000000D+00 E= 2.353853D+01 MO Center= 4.5D-01, -7.5D-02, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.166520 7 C s 362 -5.713110 13 C s 275 4.719687 10 C s 325 4.021067 12 F s 184 -3.997892 7 C s 238 3.939806 9 F s 242 3.904050 9 F s 329 3.826215 12 F s 209 3.797520 8 F s 213 3.686056 8 F s Vector 459 Occ=0.000000D+00 E= 3.557487D+01 MO Center= -8.5D-01, 3.2D-01, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.690753 2 C s 97 6.947170 4 C s 184 6.230391 7 C s 35 3.362933 2 C s 31 -3.027704 2 C s 271 3.007119 10 C s 358 2.909663 13 C s 93 2.355081 4 C s 89 -2.282924 4 C s 56 -2.270236 2 C dyy Vector 460 Occ=0.000000D+00 E= 3.579911D+01 MO Center= 1.1D-01, 2.8D-01, 1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.086639 10 C s 39 -8.057554 2 C s 358 5.987470 13 C s 184 4.269514 7 C s 263 -2.908440 10 C s 267 2.728887 10 C s 290 -2.619782 10 C dzz 31 2.550606 2 C s 285 -2.483365 10 C dxx 354 2.376564 13 C s Vector 461 Occ=0.000000D+00 E= 3.600330D+01 MO Center= -2.1D-01, -9.9D-02, 3.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.813128 13 C s 97 -8.731540 4 C s 39 7.807081 2 C s 184 -3.396099 7 C s 350 -3.207329 13 C s 375 -3.009732 13 C dyy 377 -3.012762 13 C dzz 372 -2.979813 13 C dxx 89 2.472873 4 C s 354 2.446622 13 C s Vector 462 Occ=0.000000D+00 E= 3.635814D+01 MO Center= -3.0D-01, -1.5D-01, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.674336 4 C s 358 8.413270 13 C s 184 -6.117983 7 C s 271 -5.950922 10 C s 39 -5.867053 2 C s 89 -3.137030 4 C s 116 -3.010853 4 C dzz 114 -2.926218 4 C dyy 111 -2.900546 4 C dxx 93 2.389465 4 C s Vector 463 Occ=0.000000D+00 E= 3.638211D+01 MO Center= 5.8D-01, -1.9D-01, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.657860 7 C s 271 -11.664150 10 C s 358 4.297879 13 C s 97 -3.840920 4 C s 176 -3.345179 7 C s 201 -3.238508 7 C dyy 198 -3.215498 7 C dxx 203 -3.179201 7 C dzz 39 -3.048495 2 C s 263 2.958272 10 C s Vector 464 Occ=0.000000D+00 E= 8.518774D+01 MO Center= -3.7D-01, 1.1D+00, -8.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.882036 10 C s 64 -3.135519 3 F s 101 3.116609 4 C s 68 -3.063753 3 F s 188 -2.785987 7 C s 6 2.599546 1 F s 10 2.550553 1 F s 60 2.548717 3 F s 416 2.476427 15 F s 412 2.411697 15 F s Vector 465 Occ=0.000000D+00 E= 8.524649D+01 MO Center= 6.6D-01, 3.6D-01, 1.3D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.736653 10 C s 416 -3.566096 15 F s 412 -3.454631 15 F s 188 -2.893567 7 C s 408 2.816665 15 F s 445 2.314995 16 F s 441 2.163031 16 F s 64 -2.088831 3 F s 68 -2.047854 3 F s 101 1.885808 4 C s Vector 466 Occ=0.000000D+00 E= 8.545100D+01 MO Center= 2.3D-01, -6.9D-01, 1.6D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.029342 4 C s 387 -3.876006 14 F s 383 -3.697831 14 F s 379 3.022691 14 F s 445 2.399205 16 F s 441 2.346426 16 F s 43 -2.175903 2 C s 188 -2.123885 7 C s 378 -1.974972 14 F s 416 1.951477 15 F s Vector 467 Occ=0.000000D+00 E= 8.579007D+01 MO Center= -2.7D-01, -1.9D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.640336 6 F s 151 3.335157 6 F s 147 -2.725734 6 F s 300 2.703759 11 F s 296 2.484659 11 F s 68 -2.039823 3 F s 292 -2.032136 11 F s 64 -2.004724 3 F s 188 -1.977986 7 C s 43 -1.922590 2 C s Vector 468 Occ=0.000000D+00 E= 8.608126D+01 MO Center= -4.0D-01, 4.7D-01, -9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.477098 9 F s 43 3.122546 2 C s 10 3.020268 1 F s 6 2.831965 1 F s 238 2.722757 9 F s 2 -2.285474 1 F s 234 -2.285349 9 F s 68 2.239244 3 F s 213 -2.041871 8 F s 64 1.974620 3 F s Vector 469 Occ=0.000000D+00 E= 8.623787D+01 MO Center= 4.7D-01, -1.2D-02, -3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.297498 11 F s 43 2.755508 2 C s 296 2.626161 11 F s 329 -2.485141 12 F s 213 2.395264 8 F s 101 -2.259402 4 C s 155 -2.238040 6 F s 292 -2.186023 11 F s 325 -1.946239 12 F s 68 1.842698 3 F s Vector 470 Occ=0.000000D+00 E= 8.642773D+01 MO Center= 1.2D-01, -3.7D-01, 3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.780719 10 C s 213 3.495452 8 F s 188 3.173303 7 C s 10 2.693355 1 F s 209 2.623261 8 F s 362 2.549944 13 C s 387 2.544640 14 F s 6 2.195601 1 F s 205 -2.199741 8 F s 383 2.122220 14 F s Vector 471 Occ=0.000000D+00 E= 8.652731D+01 MO Center= 4.8D-02, -1.7D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.561549 4 C s 445 -4.087542 16 F s 441 -3.496200 16 F s 437 2.848972 16 F s 362 -2.526722 13 C s 387 -2.464783 14 F s 188 -2.426622 7 C s 242 -2.269370 9 F s 383 -2.158217 14 F s 300 -1.980869 11 F s Vector 472 Occ=0.000000D+00 E= 8.691444D+01 MO Center= 5.0D-01, -2.2D-01, -5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.280692 7 C s 275 -10.617990 10 C s 101 -7.413523 4 C s 329 -3.035659 12 F s 242 2.885034 9 F s 213 2.754643 8 F s 238 2.524105 9 F s 325 -2.488189 12 F s 209 2.461789 8 F s 126 -2.301386 5 F s Vector 473 Occ=0.000000D+00 E= 8.707325D+01 MO Center= -3.5D-01, -1.4D-01, -8.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.691421 4 C s 275 -10.557763 10 C s 362 5.783864 13 C s 43 -5.488160 2 C s 126 4.438699 5 F s 329 -3.731285 12 F s 122 3.328256 5 F s 325 -2.816173 12 F s 118 -2.772830 5 F s 97 -2.593907 4 C s Vector 474 Occ=0.000000D+00 E= 8.717195D+01 MO Center= 2.4D-01, -2.5D-01, -5.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.162932 7 C s 362 -4.653572 13 C s 43 -4.123494 2 C s 184 -3.862879 7 C s 242 3.732808 9 F s 213 3.374818 8 F s 126 3.222959 5 F s 329 3.123379 12 F s 275 2.985069 10 C s 238 2.600261 9 F s center of mass -------------- x = 0.03804695 y = 0.00069332 z = 0.03083692 moments of inertia (a.u.) ------------------ 3439.604372130840 315.057481740902 -767.424650858526 315.057481740902 3941.677334012998 223.060174686943 -767.424650858526 223.060174686943 2932.387096606063 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.677690 -1.192130 -1.192130 1.706570 1 0 1 0 0.100503 -0.584221 -0.584221 1.268945 1 0 0 1 -0.075763 -1.201247 -1.201247 2.326730 2 2 0 0 -60.208666 -447.833613 -447.833613 835.458559 2 1 1 0 -1.436761 77.927735 77.927735 -157.292231 2 1 0 1 1.920717 -186.684122 -186.684122 375.288960 2 0 2 0 -65.727313 -322.826643 -322.826643 579.925974 2 0 1 1 -0.534816 54.529757 54.529757 -109.594331 2 0 0 2 -65.240155 -564.584621 -564.584621 1063.929087 Line search: step= 1.00 grad=-5.4D-05 hess= 2.0D-05 energy= -1289.819051 mode=downhill new step= 1.35 predicted energy= -1289.819053 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.57809482 1.81785517 0.13320646 2 C 6.0000 -1.73525909 1.17057857 -1.04281221 3 F 9.0000 -1.10918410 1.86971132 -2.01622241 4 C 6.0000 -1.16421512 -0.26148339 -0.96011898 5 F 9.0000 -1.77825622 -0.88872473 0.06999732 6 F 9.0000 -1.53377471 -0.87890545 -2.10906469 7 C 6.0000 0.37597501 -0.48651033 -0.83082872 8 F 9.0000 0.56995969 -1.82252601 -0.84551158 9 F 9.0000 0.96261952 0.04295039 -1.92403343 10 C 6.0000 1.15421607 0.09004494 0.40052832 11 F 9.0000 2.43241084 -0.31291210 0.24714543 12 F 9.0000 1.11904290 1.43433650 0.34691251 13 C 6.0000 0.70767725 -0.35006695 1.83105006 14 F 9.0000 0.49953882 -1.66694110 1.88565129 15 F 9.0000 1.67451531 -0.03326623 2.69468934 16 F 9.0000 -0.40737988 0.28175019 2.19604629 17 H 1.0000 -2.79920054 1.09802290 -1.27351709 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1490.5770614422 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6889242958 1.2535525591 2.3106484269 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 145.6 Time prior to 1st pass: 145.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8190404427 -2.78D+03 5.22D-05 9.02D-05 147.4 d= 0,ls=0.0,diis 2 -1289.8190553078 -1.49D-05 5.21D-06 2.67D-06 149.4 d= 0,ls=0.0,diis 3 -1289.8190552554 5.23D-08 2.58D-06 4.20D-06 151.2 Total DFT energy = -1289.819055255437 One electron energy = -4758.469376868132 Coulomb energy = 2120.742115119317 Exchange-Corr. energy = -142.668854948832 Nuclear repulsion energy = 1490.577061442210 Numeric. integr. density = 130.000026842045 Total iterative time = 5.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475921D+01 MO Center= 5.0D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466838 14 F s 387 0.027620 14 F s Vector 2 Occ=2.000000D+00 E=-2.475880D+01 MO Center= -4.1D-01, 2.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028163 16 F s Vector 3 Occ=2.000000D+00 E=-2.475734D+01 MO Center= 1.7D+00, -3.3D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466906 15 F s 416 0.025998 15 F s 275 -0.025303 10 C s Vector 4 Occ=2.000000D+00 E=-2.475688D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548756 12 F s 321 0.466695 12 F s 275 0.056426 10 C s 329 0.031795 12 F s 362 -0.028857 13 C s Vector 5 Occ=2.000000D+00 E=-2.475646D+01 MO Center= -1.8D+00, -8.9D-01, 7.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548758 5 F s 118 0.466690 5 F s 101 0.057756 4 C s 126 0.031820 5 F s 43 -0.028270 2 C s Vector 6 Occ=2.000000D+00 E=-2.475418D+01 MO Center= 2.4D+00, -3.1D-01, 2.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466781 11 F s 275 0.044820 10 C s 300 0.029632 11 F s Vector 7 Occ=2.000000D+00 E=-2.475312D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548737 6 F s 147 0.466786 6 F s 101 0.044276 4 C s 155 0.029466 6 F s Vector 8 Occ=2.000000D+00 E=-2.475299D+01 MO Center= 9.6D-01, 4.3D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052566 7 C s 242 0.031641 9 F s Vector 9 Occ=2.000000D+00 E=-2.475290D+01 MO Center= 5.7D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548751 8 F s 205 0.466714 8 F s 188 0.054040 7 C s 213 0.031598 8 F s Vector 10 Occ=2.000000D+00 E=-2.474123D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466836 1 F s 10 0.027159 1 F s Vector 11 Occ=2.000000D+00 E=-2.474078D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466891 3 F s 68 0.026106 3 F s Vector 12 Occ=2.000000D+00 E=-1.047890D+01 MO Center= 7.1D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565583 13 C s 350 0.453210 13 C s 358 0.100696 13 C s 377 -0.026183 13 C dzz 372 -0.025201 13 C dxx 375 -0.025289 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042365D+01 MO Center= 1.1D+00, 7.9D-02, 3.8D-01, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.559863 10 C s 263 0.448531 10 C s 271 0.100493 10 C s 175 0.079495 7 C s 176 0.063777 7 C s 290 -0.027191 10 C dzz 285 -0.025884 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042302D+01 MO Center= 3.9D-01, -4.8D-01, -8.1D-01, r^2= 7.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.559834 7 C s 176 0.448459 7 C s 184 0.100554 7 C s 262 -0.079560 10 C s 263 -0.063636 10 C s 198 -0.026625 7 C dxx 203 -0.026050 7 C dzz 201 -0.025370 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041629D+01 MO Center= -1.2D+00, -2.6D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565423 4 C s 89 0.452981 4 C s 97 0.106497 4 C s 111 -0.027167 4 C dxx 114 -0.026921 4 C dyy 116 -0.026287 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039488D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453143 2 C s 39 0.091622 2 C s Vector 17 Occ=2.000000D+00 E=-1.368054D+00 MO Center= 6.9D-01, -3.7D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.279133 16 F s 383 0.275270 14 F s 412 0.275858 15 F s 445 0.215861 16 F s 387 0.213099 14 F s 354 0.209734 13 C s 416 0.205481 15 F s 296 0.099508 11 F s 325 0.099335 12 F s 437 -0.094176 16 F s Vector 18 Occ=2.000000D+00 E=-1.341448D+00 MO Center= 1.2D-01, -4.8D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.240113 9 F s 209 0.237801 8 F s 242 0.198535 9 F s 151 0.197275 6 F s 213 0.196455 8 F s 122 0.190214 5 F s 155 0.162046 6 F s 126 0.156918 5 F s 296 0.150326 11 F s 180 0.148840 7 C s Vector 19 Occ=2.000000D+00 E=-1.326955D+00 MO Center= 8.4D-02, -5.6D-03, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263570 12 F s 296 -0.256280 11 F s 122 0.249599 5 F s 151 0.227576 6 F s 329 -0.205117 12 F s 300 -0.201850 11 F s 126 0.197496 5 F s 155 0.182757 6 F s 101 0.136748 4 C s 267 -0.127772 10 C s Vector 20 Occ=2.000000D+00 E=-1.312676D+00 MO Center= 2.0D-01, 1.1D-01, -7.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.267945 8 F s 238 0.244648 9 F s 325 -0.217129 12 F s 213 0.199223 8 F s 6 -0.192910 1 F s 242 0.186285 9 F s 64 -0.172943 3 F s 329 -0.158969 12 F s 296 -0.151835 11 F s 10 -0.146968 1 F s Vector 21 Occ=2.000000D+00 E=-1.304721D+00 MO Center= -1.2D+00, 9.5D-01, -9.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.313382 3 F s 6 0.310047 1 F s 68 0.231763 3 F s 10 0.230015 1 F s 122 -0.202243 5 F s 151 -0.166680 6 F s 126 -0.147987 5 F s 238 0.130964 9 F s 35 0.128599 2 C s 155 -0.117937 6 F s Vector 22 Occ=2.000000D+00 E=-1.278493D+00 MO Center= 4.4D-01, -2.4D-01, 1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.402436 16 F s 383 -0.300911 14 F s 445 0.281910 16 F s 387 -0.204488 14 F s 296 -0.193419 11 F s 325 0.164044 12 F s 300 -0.136143 11 F s 437 -0.133172 16 F s 329 0.115791 12 F s 379 0.099298 14 F s Vector 23 Occ=2.000000D+00 E=-1.274151D+00 MO Center= 1.1D+00, -5.0D-01, 2.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.454494 15 F s 383 -0.326725 14 F s 416 0.316807 15 F s 387 -0.233596 14 F s 408 -0.149946 15 F s 379 0.108135 14 F s 441 -0.106056 16 F s 275 -0.103141 10 C s 407 -0.097460 15 F s 445 -0.075747 16 F s Vector 24 Occ=2.000000D+00 E=-1.268562D+00 MO Center= -2.9D-01, -6.0D-01, -7.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.291380 6 F s 209 -0.250964 8 F s 122 -0.242382 5 F s 238 0.220150 9 F s 155 0.217913 6 F s 213 -0.185282 8 F s 126 -0.178694 5 F s 242 0.166115 9 F s 296 -0.142937 11 F s 383 0.136698 14 F s Vector 25 Occ=2.000000D+00 E=-1.264846D+00 MO Center= 3.4D-01, -3.6D-02, 7.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.299423 11 F s 325 -0.255370 12 F s 151 0.239178 6 F s 122 -0.221100 5 F s 300 0.214390 11 F s 441 0.198478 16 F s 329 -0.184132 12 F s 155 0.164518 6 F s 126 -0.158228 5 F s 445 0.139878 16 F s Vector 26 Occ=2.000000D+00 E=-1.261224D+00 MO Center= 5.5D-01, -4.9D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.323387 8 F s 238 -0.318615 9 F s 213 0.237386 8 F s 242 -0.233818 9 F s 325 0.206789 12 F s 296 -0.191527 11 F s 122 -0.174029 5 F s 329 0.154845 12 F s 151 0.151330 6 F s 300 -0.142261 11 F s Vector 27 Occ=2.000000D+00 E=-1.249064D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.402548 3 F s 6 0.394606 1 F s 68 -0.278605 3 F s 10 0.275596 1 F s 60 0.132600 3 F s 2 -0.130153 1 F s 151 0.128365 6 F s 122 -0.122595 5 F s 155 0.094828 6 F s 126 -0.093301 5 F s Vector 28 Occ=2.000000D+00 E=-8.604696D-01 MO Center= 1.3D-01, -1.7D-01, -3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289696 7 C s 267 0.263631 10 C s 93 0.244692 4 C s 275 -0.172135 10 C s 101 -0.165496 4 C s 43 0.155756 2 C s 362 0.140613 13 C s 354 0.133734 13 C s 188 -0.125522 7 C s 35 0.121482 2 C s Vector 29 Occ=2.000000D+00 E=-8.210970D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276560 4 C s 267 -0.254874 10 C s 35 0.241094 2 C s 354 -0.216426 13 C s 101 -0.189038 4 C s 275 0.159870 10 C s 151 -0.119492 6 F s 296 0.108287 11 F s 122 -0.104237 5 F s 155 -0.102806 6 F s Vector 30 Occ=2.000000D+00 E=-7.752286D-01 MO Center= -1.5D-01, 5.7D-02, -9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.334964 7 C s 180 -0.291926 7 C s 35 0.253965 2 C s 354 0.250743 13 C s 362 -0.195410 13 C s 238 0.113880 9 F s 209 0.112868 8 F s 270 0.111241 10 C pz 43 -0.110675 2 C s 213 0.105772 8 F s Vector 31 Occ=2.000000D+00 E=-7.332658D-01 MO Center= 4.6D-02, -2.9D-02, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.488426 10 C s 101 -0.343037 4 C s 362 -0.326005 13 C s 354 0.242662 13 C s 43 0.222432 2 C s 267 -0.202496 10 C s 35 -0.198764 2 C s 93 0.182364 4 C s 181 -0.123130 7 C px 412 -0.098824 15 F s Vector 32 Occ=2.000000D+00 E=-6.961906D-01 MO Center= 1.5D-01, -1.7D-01, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.483000 7 C s 101 -0.431906 4 C s 275 -0.369926 10 C s 93 0.171307 4 C s 362 0.170635 13 C s 180 -0.168899 7 C s 43 0.146314 2 C s 354 -0.139117 13 C s 267 0.137179 10 C s 35 -0.128338 2 C s Vector 33 Occ=2.000000D+00 E=-6.634628D-01 MO Center= 1.6D-02, -1.1D-01, 6.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.261893 4 C s 188 -0.230213 7 C s 275 0.178089 10 C s 43 -0.174949 2 C s 270 0.131795 10 C pz 357 -0.118614 13 C pz 94 0.112818 4 C px 125 0.111088 5 F pz 35 0.110098 2 C s 93 -0.106323 4 C s Vector 34 Occ=2.000000D+00 E=-6.540674D-01 MO Center= 8.5D-01, -1.9D-01, 7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.200521 13 C s 275 -0.174288 10 C s 413 -0.138309 15 F px 188 -0.125352 7 C s 268 0.114010 10 C px 415 -0.111749 15 F pz 357 0.108250 13 C pz 412 -0.107872 15 F s 416 -0.104500 15 F s 417 -0.104252 15 F px Vector 35 Occ=2.000000D+00 E=-6.515604D-01 MO Center= 4.4D-01, -1.3D-01, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.376816 7 C s 275 -0.337159 10 C s 442 0.178530 16 F px 327 -0.148696 12 F py 446 0.133501 16 F px 356 0.127222 13 C py 445 -0.125597 16 F s 438 0.124105 16 F px 355 -0.122190 13 C px 362 0.117443 13 C s Vector 36 Occ=2.000000D+00 E=-6.400087D-01 MO Center= -3.2D-01, -3.7D-01, 3.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.392908 4 C s 43 -0.265479 2 C s 211 -0.157372 8 F py 125 0.134243 5 F pz 97 0.126948 4 C s 215 -0.124572 8 F py 442 -0.124892 16 F px 182 0.112305 7 C py 129 0.109110 5 F pz 207 -0.109311 8 F py Vector 37 Occ=2.000000D+00 E=-6.336565D-01 MO Center= -2.2D-01, 1.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.296970 10 C s 188 0.291555 7 C s 9 -0.137046 1 F pz 37 0.131877 2 C py 39 -0.127839 2 C s 385 0.120429 14 F py 95 -0.112991 4 C py 13 -0.110877 1 F pz 184 0.105727 7 C s 241 -0.099967 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311665D-01 MO Center= -2.6D-01, -2.6D-01, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224518 4 C s 188 -0.160147 7 C s 96 -0.148345 4 C pz 413 0.131584 15 F px 154 0.119923 6 F pz 355 -0.112641 13 C px 415 0.111902 15 F pz 153 0.110668 6 F py 416 0.106019 15 F s 385 0.104271 14 F py Vector 39 Occ=2.000000D+00 E=-6.136306D-01 MO Center= -2.8D-01, 2.9D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.181925 10 C s 67 0.124812 3 F pz 124 -0.111926 5 F py 327 0.110897 12 F py 43 -0.109820 2 C s 183 0.110089 7 C pz 154 0.105794 6 F pz 38 -0.104751 2 C pz 240 0.099856 9 F py 68 -0.098859 3 F s Vector 40 Occ=2.000000D+00 E=-6.092618D-01 MO Center= 6.8D-01, 2.3D-01, 8.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.223758 11 F px 301 0.164803 11 F px 101 -0.158638 4 C s 268 -0.153661 10 C px 293 0.154303 11 F px 275 0.138971 10 C s 327 -0.132916 12 F py 300 0.124073 11 F s 43 0.107650 2 C s 264 -0.101740 10 C px Vector 41 Occ=2.000000D+00 E=-6.010068D-01 MO Center= -2.2D-02, -7.5D-02, -8.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.210302 4 C s 241 -0.182729 9 F pz 211 0.178164 8 F py 188 -0.163146 7 C s 9 0.135934 1 F pz 245 -0.133569 9 F pz 182 -0.129997 7 C py 215 0.126947 8 F py 237 -0.126094 9 F pz 207 0.122629 8 F py Vector 42 Occ=2.000000D+00 E=-5.894029D-01 MO Center= -8.8D-01, 7.3D-01, -9.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193888 2 C px 67 0.172559 3 F pz 43 -0.157605 2 C s 7 0.154328 1 F px 71 0.137264 3 F pz 39 -0.135382 2 C s 188 -0.133965 7 C s 11 0.130612 1 F px 32 0.130989 2 C px 211 0.127001 8 F py Vector 43 Occ=2.000000D+00 E=-5.873428D-01 MO Center= -1.2D+00, 6.5D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197918 7 C s 9 -0.175735 1 F pz 38 0.165430 2 C pz 275 -0.152097 10 C s 65 0.140910 3 F px 154 0.137927 6 F pz 8 -0.136653 1 F py 13 -0.131652 1 F pz 96 -0.125097 4 C pz 5 -0.120876 1 F pz Vector 44 Occ=2.000000D+00 E=-5.289923D-01 MO Center= 1.1D+00, -1.3D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.358929 10 C s 188 -0.307631 7 C s 101 0.193287 4 C s 326 0.193420 12 F px 362 -0.174880 13 C s 330 0.170164 12 F px 298 0.160850 11 F py 415 -0.147753 15 F pz 302 0.138928 11 F py 386 -0.136877 14 F pz Vector 45 Occ=2.000000D+00 E=-5.217603D-01 MO Center= -1.0D-03, -4.4D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.260853 4 C s 43 -0.177835 2 C s 152 -0.160493 6 F px 299 0.159889 11 F pz 123 -0.151538 5 F px 239 -0.149840 9 F px 127 -0.139813 5 F px 303 0.138997 11 F pz 444 0.135626 16 F pz 156 -0.134599 6 F px Vector 46 Occ=2.000000D+00 E=-5.152758D-01 MO Center= 5.5D-01, -4.6D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.294812 7 C s 275 -0.234610 10 C s 443 -0.211382 16 F py 386 0.192511 14 F pz 447 -0.177911 16 F py 390 0.159648 14 F pz 439 -0.147471 16 F py 384 -0.142692 14 F px 415 -0.140083 15 F pz 278 0.134365 10 C pz Vector 47 Occ=2.000000D+00 E=-5.144766D-01 MO Center= 2.1D-01, -2.5D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.445454 7 C s 101 -0.342138 4 C s 444 0.224141 16 F pz 275 -0.198105 10 C s 448 0.189057 16 F pz 440 0.155942 16 F pz 384 -0.147340 14 F px 328 0.144268 12 F pz 414 0.143495 15 F py 388 -0.125487 14 F px Vector 48 Occ=2.000000D+00 E=-5.070103D-01 MO Center= -7.7D-02, -2.7D-01, 3.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191187 14 F px 388 0.164289 14 F px 153 0.161027 6 F py 157 0.138879 6 F py 380 0.133649 14 F px 8 0.125651 1 F py 212 0.118794 8 F pz 414 -0.118209 15 F py 149 0.112013 6 F py 12 0.110732 1 F py Vector 49 Occ=2.000000D+00 E=-5.017360D-01 MO Center= -1.6D-01, 3.7D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.425520 7 C s 101 0.419315 4 C s 328 0.234656 12 F pz 189 0.214093 7 C px 332 0.207747 12 F pz 102 0.183808 4 C px 124 -0.166530 5 F py 324 0.164114 12 F pz 8 -0.146499 1 F py 128 -0.140808 5 F py Vector 50 Occ=2.000000D+00 E=-4.924849D-01 MO Center= 1.2D-01, 1.0D-01, 7.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.291078 7 C s 101 -0.185658 4 C s 66 -0.158280 3 F py 210 0.151064 8 F px 328 -0.151171 12 F pz 70 -0.139622 3 F py 332 -0.133407 12 F pz 275 -0.127937 10 C s 214 0.126769 8 F px 62 -0.110529 3 F py Vector 51 Occ=2.000000D+00 E=-4.876924D-01 MO Center= -9.8D-01, -4.3D-01, -8.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.506922 10 C s 188 -0.359522 7 C s 362 -0.251916 13 C s 101 0.250613 4 C s 152 0.213236 6 F px 123 -0.196572 5 F px 153 -0.180292 6 F py 156 0.179982 6 F px 127 -0.173151 5 F px 124 0.157838 5 F py Vector 52 Occ=2.000000D+00 E=-4.857172D-01 MO Center= 7.9D-01, -9.4D-02, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.560497 4 C s 43 -0.301798 2 C s 299 -0.229487 11 F pz 239 -0.222795 9 F px 303 -0.200230 11 F pz 243 -0.193861 9 F px 295 -0.160317 11 F pz 235 -0.155741 9 F px 444 -0.146361 16 F pz 448 -0.134649 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800117D-01 MO Center= 1.1D-01, -1.5D-01, 5.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.326676 10 C s 188 -0.234601 7 C s 386 -0.186687 14 F pz 390 -0.171629 14 F pz 413 -0.141834 15 F px 414 -0.134591 15 F py 212 0.131358 8 F pz 382 -0.131210 14 F pz 65 -0.128840 3 F px 216 0.122714 8 F pz Vector 54 Occ=2.000000D+00 E=-4.737450D-01 MO Center= 2.8D-01, -1.1D-01, -8.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.358225 10 C s 188 -0.274928 7 C s 210 0.207792 8 F px 362 -0.182877 13 C s 214 0.178069 8 F px 206 0.145030 8 F px 239 -0.141228 9 F px 65 -0.135057 3 F px 443 0.132164 16 F py 243 -0.121654 9 F px Vector 55 Occ=2.000000D+00 E=-4.705419D-01 MO Center= -9.8D-03, 3.7D-01, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.171971 1 F px 413 0.163730 15 F px 11 0.148808 1 F px 417 0.136896 15 F px 65 -0.133678 3 F px 299 -0.133004 11 F pz 275 0.132149 10 C s 415 -0.124472 15 F pz 444 0.122559 16 F pz 3 0.119949 1 F px Vector 56 Occ=2.000000D+00 E=-4.659675D-01 MO Center= -1.2D-01, -3.6D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.375019 7 C s 152 -0.165163 6 F px 101 -0.150978 4 C s 210 0.151356 8 F px 156 -0.146237 6 F px 153 -0.139327 6 F py 241 -0.134058 9 F pz 214 0.130906 8 F px 326 0.126661 12 F px 157 -0.125742 6 F py Vector 57 Occ=2.000000D+00 E=-4.633996D-01 MO Center= 5.7D-01, -2.5D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.236074 11 F py 302 0.210007 11 F py 294 0.164721 11 F py 414 -0.152069 15 F py 188 0.148682 7 C s 152 0.140950 6 F px 125 -0.135178 5 F pz 418 -0.134375 15 F py 156 0.127839 6 F px 129 -0.118748 5 F pz Vector 58 Occ=2.000000D+00 E=-4.575707D-01 MO Center= 4.6D-01, 2.0D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.369617 10 C s 101 0.260662 4 C s 326 0.257358 12 F px 330 0.231316 12 F px 43 -0.198021 2 C s 322 0.180161 12 F px 298 -0.177428 11 F py 362 -0.160206 13 C s 302 -0.157521 11 F py 188 -0.142373 7 C s Vector 59 Occ=2.000000D+00 E=-4.569460D-01 MO Center= 3.3D-01, -2.9D-01, -5.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.289077 10 C s 240 0.268667 9 F py 244 0.237292 9 F py 212 -0.206292 8 F pz 236 0.187206 9 F py 216 -0.182945 8 F pz 208 -0.144084 8 F pz 7 0.123617 1 F px 443 -0.123933 16 F py 210 0.123168 8 F px Vector 60 Occ=2.000000D+00 E=-4.534416D-01 MO Center= 2.0D-01, -2.6D-02, 7.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.186908 14 F px 414 0.179408 15 F py 388 0.167634 14 F px 418 0.159791 15 F py 443 -0.151548 16 F py 101 0.147964 4 C s 447 -0.138545 16 F py 66 -0.136560 3 F py 380 0.130295 14 F px 410 0.124865 15 F py Vector 61 Occ=2.000000D+00 E=-4.504674D-01 MO Center= -4.0D-01, 1.8D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.221128 4 C s 414 0.157523 15 F py 362 -0.141389 13 C s 418 0.141266 15 F py 384 0.135664 14 F px 444 -0.130043 16 F pz 66 0.126040 3 F py 124 -0.125849 5 F py 65 0.125222 3 F px 388 0.124147 14 F px Vector 62 Occ=2.000000D+00 E=-4.468862D-01 MO Center= -1.2D+00, 1.1D+00, -7.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.219260 3 F pz 8 0.211035 1 F py 71 -0.192145 3 F pz 9 -0.190073 1 F pz 12 0.188829 1 F py 13 -0.165055 1 F pz 63 -0.151790 3 F pz 4 0.147896 1 F py 66 -0.140120 3 F py 153 -0.134335 6 F py Vector 63 Occ=2.000000D+00 E=-4.300939D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.189043 10 C s 7 0.159301 1 F px 239 -0.144028 9 F px 11 0.139394 1 F px 101 -0.138565 4 C s 123 0.136769 5 F px 243 -0.134915 9 F px 444 0.123020 16 F pz 127 0.120031 5 F px 65 0.118216 3 F px Vector 64 Occ=2.000000D+00 E=-3.976966D-01 MO Center= 2.7D-01, 2.4D-01, 3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172240 10 C pz 328 -0.159927 12 F pz 299 -0.152100 11 F pz 332 -0.152012 12 F pz 303 -0.148872 11 F pz 362 0.144174 13 C s 275 -0.133655 10 C s 357 -0.118706 13 C pz 266 0.117236 10 C pz 65 -0.116063 3 F px Vector 65 Occ=2.000000D+00 E=-3.765046D-01 MO Center= -7.0D-01, 2.1D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.194034 4 C s 43 -0.167219 2 C s 181 -0.151289 7 C px 94 0.145450 4 C px 95 -0.136738 4 C py 65 0.122101 3 F px 275 -0.120705 10 C s 99 -0.119763 4 C py 7 0.118887 1 F px 239 0.116953 9 F px Vector 66 Occ=0.000000D+00 E=-1.553968D-02 MO Center= -1.4D+00, 9.4D-01, -9.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.604123 4 C s 43 -2.782701 2 C s 468 2.001180 17 H s 188 -1.877775 7 C s 275 -1.193177 10 C s 102 0.759437 4 C px 189 0.749770 7 C px 362 0.740851 13 C s 45 0.627845 2 C py 467 0.550307 17 H s Vector 67 Occ=0.000000D+00 E=-1.289354D-02 MO Center= -4.8D-02, -2.1D-01, -6.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.050072 2 C s 362 1.916553 13 C s 188 -1.495837 7 C s 101 -1.290114 4 C s 275 -1.108308 10 C s 103 -0.690161 4 C py 278 -0.590245 10 C pz 184 0.502047 7 C s 45 -0.499228 2 C py 365 -0.469890 13 C pz Vector 68 Occ=0.000000D+00 E=-4.074659D-03 MO Center= -2.5D+00, -4.7D-02, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.892627 17 H s 43 -2.458940 2 C s 188 -1.485795 7 C s 101 1.165588 4 C s 44 1.148658 2 C px 362 0.649997 13 C s 39 -0.567910 2 C s 190 -0.533753 7 C py 467 0.513943 17 H s 333 0.412760 12 F s Vector 69 Occ=0.000000D+00 E= 1.177300D-02 MO Center= 4.5D-01, 1.8D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.965167 10 C s 362 -2.874102 13 C s 43 -2.382887 2 C s 358 -1.485286 13 C s 276 -1.329335 10 C px 188 -1.319639 7 C s 277 -0.805333 10 C py 420 0.779418 15 F s 189 -0.682767 7 C px 468 0.609208 17 H s Vector 70 Occ=0.000000D+00 E= 3.081705D-02 MO Center= -5.1D-01, -6.9D-02, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.884791 4 C s 43 -4.745894 2 C s 103 1.924431 4 C py 362 -1.403796 13 C s 44 -1.305566 2 C px 45 1.309079 2 C py 102 1.293620 4 C px 191 1.227160 7 C pz 275 -0.878542 10 C s 184 -0.733083 7 C s Vector 71 Occ=0.000000D+00 E= 3.723449D-02 MO Center= -9.9D-01, 7.8D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.015429 4 C s 188 -5.088682 7 C s 43 -2.222977 2 C s 362 1.996211 13 C s 45 1.603820 2 C py 103 1.298384 4 C py 190 -1.299726 7 C py 39 1.197372 2 C s 358 1.030385 13 C s 72 -0.976405 3 F s Vector 72 Occ=0.000000D+00 E= 4.082030D-02 MO Center= 6.5D-01, -1.2D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.279148 13 C s 275 6.863911 10 C s 188 4.798324 7 C s 101 -3.475147 4 C s 365 3.121470 13 C pz 278 2.592060 10 C pz 358 1.603556 13 C s 190 1.507904 7 C py 276 -1.321441 10 C px 277 -1.281935 10 C py Vector 73 Occ=0.000000D+00 E= 5.065761D-02 MO Center= 2.5D-01, -1.6D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.624859 10 C s 43 9.175755 2 C s 188 -9.094493 7 C s 101 -5.379488 4 C s 362 -3.989455 13 C s 103 -3.616133 4 C py 191 -3.095952 7 C pz 276 -2.441013 10 C px 45 -2.069544 2 C py 468 -1.644441 17 H s Vector 74 Occ=0.000000D+00 E= 5.222195D-02 MO Center= -4.9D-02, 5.2D-01, 5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.970146 4 C s 275 -5.448914 10 C s 43 -4.337857 2 C s 362 3.075813 13 C s 188 -1.603479 7 C s 103 1.574711 4 C py 277 1.487061 10 C py 363 1.478607 13 C px 276 1.393508 10 C px 468 1.261328 17 H s Vector 75 Occ=0.000000D+00 E= 6.590313D-02 MO Center= 2.3D-01, 2.6D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.808341 10 C s 362 -4.344162 13 C s 276 -2.440221 10 C px 189 -1.493435 7 C px 102 -1.286574 4 C px 45 1.178778 2 C py 365 1.164839 13 C pz 271 -1.039192 10 C s 46 -0.910624 2 C pz 188 -0.852146 7 C s Vector 76 Occ=0.000000D+00 E= 6.825809D-02 MO Center= 3.4D-02, -6.0D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.976300 7 C s 101 -18.094393 4 C s 275 -14.616458 10 C s 43 6.985234 2 C s 102 -4.384021 4 C px 362 4.384056 13 C s 276 3.589267 10 C px 190 3.266060 7 C py 191 3.123108 7 C pz 103 -2.989664 4 C py Vector 77 Occ=0.000000D+00 E= 7.239394D-02 MO Center= -3.9D-01, -4.9D-01, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.377054 4 C s 188 -7.681497 7 C s 275 6.939615 10 C s 362 -4.514852 13 C s 43 -3.666628 2 C s 104 2.940455 4 C pz 191 -2.689429 7 C pz 103 1.733767 4 C py 102 1.581397 4 C px 365 1.568208 13 C pz Vector 78 Occ=0.000000D+00 E= 7.639594D-02 MO Center= -3.4D-01, 3.1D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.651612 4 C s 43 -14.379672 2 C s 188 -7.363115 7 C s 103 4.192221 4 C py 45 3.226512 2 C py 468 3.010441 17 H s 275 2.333775 10 C s 190 -1.824618 7 C py 364 -1.730708 13 C py 97 -1.614578 4 C s Vector 79 Occ=0.000000D+00 E= 9.025680D-02 MO Center= 1.7D-01, -5.4D-01, 6.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.742918 2 C s 104 1.661010 4 C pz 101 -1.637810 4 C s 363 -1.644569 13 C px 276 1.553075 10 C px 190 -1.298780 7 C py 364 1.252716 13 C py 46 -1.241234 2 C pz 102 1.172690 4 C px 191 1.114363 7 C pz Vector 80 Occ=0.000000D+00 E= 9.644021D-02 MO Center= -2.2D-01, -1.0D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.575053 2 C s 362 4.085697 13 C s 101 -3.457562 4 C s 468 -2.978822 17 H s 365 -2.215892 13 C pz 277 -2.155157 10 C py 45 -2.019635 2 C py 188 -1.891588 7 C s 184 -1.746080 7 C s 39 1.709703 2 C s Vector 81 Occ=0.000000D+00 E= 9.922060D-02 MO Center= -1.0D-01, 1.1D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.792767 10 C s 277 -3.755022 10 C py 43 -3.496001 2 C s 362 -3.214202 13 C s 191 -2.652457 7 C pz 102 -2.619212 4 C px 101 2.272170 4 C s 45 2.211795 2 C py 189 -1.917747 7 C px 188 -1.893527 7 C s Vector 82 Occ=0.000000D+00 E= 1.038985D-01 MO Center= -4.8D-01, 4.4D-01, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.886761 4 C s 275 -9.119232 10 C s 102 5.231632 4 C px 44 -4.552744 2 C px 276 3.295277 10 C px 468 -3.229008 17 H s 278 2.635061 10 C pz 277 2.160450 10 C py 43 -1.988133 2 C s 159 -1.472361 6 F s Vector 83 Occ=0.000000D+00 E= 1.061692D-01 MO Center= -1.4D+00, 1.5D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.460615 4 C s 188 -12.884229 7 C s 43 -10.337996 2 C s 468 5.370184 17 H s 189 3.862260 7 C px 102 3.807893 4 C px 275 -2.294424 10 C s 362 2.022681 13 C s 104 -1.999002 4 C pz 44 1.869659 2 C px Vector 84 Occ=0.000000D+00 E= 1.100592D-01 MO Center= -4.1D-01, 4.7D-02, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.012634 10 C s 362 -12.251889 13 C s 188 -7.433045 7 C s 468 -4.032486 17 H s 365 3.980670 13 C pz 104 -3.169219 4 C pz 101 2.671925 4 C s 271 2.077204 10 C s 276 -2.049784 10 C px 44 -1.955588 2 C px Vector 85 Occ=0.000000D+00 E= 1.163101D-01 MO Center= -7.0D-01, 3.7D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.697799 2 C s 275 -4.072592 10 C s 101 -2.371171 4 C s 278 2.228272 10 C pz 277 1.754215 10 C py 46 1.633093 2 C pz 45 -1.586758 2 C py 276 1.452887 10 C px 364 -1.355027 13 C py 190 -1.192960 7 C py Vector 86 Occ=0.000000D+00 E= 1.176623D-01 MO Center= -1.1D+00, 4.8D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.856689 4 C s 43 -10.277472 2 C s 103 4.634630 4 C py 468 -4.517109 17 H s 45 4.466420 2 C py 102 -3.812215 4 C px 44 -3.304956 2 C px 362 2.173470 13 C s 46 -1.758123 2 C pz 191 -1.507279 7 C pz Vector 87 Occ=0.000000D+00 E= 1.293568D-01 MO Center= 2.1D-01, 1.1D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.726473 10 C s 362 -22.136928 13 C s 188 -21.970483 7 C s 101 18.531622 4 C s 43 -12.216218 2 C s 191 -7.068270 7 C pz 278 6.370110 10 C pz 365 5.081977 13 C pz 276 -4.852790 10 C px 190 -4.470095 7 C py Vector 88 Occ=0.000000D+00 E= 1.406884D-01 MO Center= 4.9D-01, -1.3D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.869494 4 C s 188 -17.226439 7 C s 189 13.936621 7 C px 275 -7.917330 10 C s 102 6.475279 4 C px 43 -4.642403 2 C s 278 3.844997 10 C pz 276 -3.812090 10 C px 44 -3.141931 2 C px 190 3.023639 7 C py Vector 89 Occ=0.000000D+00 E= 1.502570D-01 MO Center= -8.2D-02, -1.1D-01, -7.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 65.363030 7 C s 275 -39.576855 10 C s 101 -17.983857 4 C s 102 -10.880982 4 C px 278 10.906810 10 C pz 191 9.596117 7 C pz 43 -9.062483 2 C s 276 8.381479 10 C px 190 6.310599 7 C py 104 -5.207261 4 C pz Vector 90 Occ=0.000000D+00 E= 1.567717D-01 MO Center= 3.5D-01, -1.7D-02, 1.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.935040 13 C s 43 -17.341334 2 C s 278 -13.177519 10 C pz 189 -9.978025 7 C px 103 8.451057 4 C py 102 -7.773006 4 C px 275 -7.097055 10 C s 190 -6.042579 7 C py 365 -5.397456 13 C pz 45 4.501639 2 C py Vector 91 Occ=0.000000D+00 E= 1.595233D-01 MO Center= 6.3D-01, -2.2D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -38.919460 10 C s 101 38.326560 4 C s 362 13.968209 13 C s 189 12.889942 7 C px 188 -11.396627 7 C s 191 7.846659 7 C pz 277 7.766560 10 C py 102 7.580312 4 C px 276 4.777124 10 C px 43 -4.403409 2 C s Vector 92 Occ=0.000000D+00 E= 1.657568D-01 MO Center= 3.0D-01, 7.5D-02, 8.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.839492 2 C s 188 15.993895 7 C s 362 -15.047106 13 C s 278 12.229484 10 C pz 275 -10.535156 10 C s 101 -8.503310 4 C s 103 -7.924800 4 C py 189 7.799901 7 C px 191 6.274080 7 C pz 102 5.931647 4 C px Vector 93 Occ=0.000000D+00 E= 1.708404D-01 MO Center= -5.1D-01, -2.8D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.388305 2 C s 188 -29.753181 7 C s 101 -20.776301 4 C s 103 -12.558539 4 C py 362 11.278239 13 C s 45 -6.952585 2 C py 191 -6.544182 7 C pz 102 5.142934 4 C px 189 5.161820 7 C px 44 3.856663 2 C px Vector 94 Occ=0.000000D+00 E= 1.807988D-01 MO Center= 2.9D-01, -2.5D-01, 7.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.768376 7 C s 101 16.184153 4 C s 362 12.229352 13 C s 43 -7.083551 2 C s 278 -5.920897 10 C pz 103 3.386326 4 C py 365 -3.052713 13 C pz 190 -2.785463 7 C py 271 -1.961760 10 C s 276 -1.544478 10 C px Vector 95 Occ=0.000000D+00 E= 1.864936D-01 MO Center= -5.8D-01, 6.9D-01, -5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.063253 2 C s 362 -8.650717 13 C s 189 8.205024 7 C px 102 7.468130 4 C px 275 -7.086022 10 C s 278 5.804925 10 C pz 101 5.012488 4 C s 188 -5.024665 7 C s 103 -4.673923 4 C py 45 -3.757795 2 C py Vector 96 Occ=0.000000D+00 E= 1.895439D-01 MO Center= 1.4D-02, -1.3D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.432255 10 C s 362 -31.337556 13 C s 188 -30.764655 7 C s 101 28.266606 4 C s 276 -7.887608 10 C px 365 7.857471 13 C pz 43 -6.685725 2 C s 102 6.240727 4 C px 278 4.829423 10 C pz 189 3.787657 7 C px Vector 97 Occ=0.000000D+00 E= 2.001795D-01 MO Center= -1.6D+00, 4.4D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.530666 4 C s 43 -29.766282 2 C s 188 -22.785738 7 C s 362 10.913816 13 C s 275 -9.160997 10 C s 103 8.846871 4 C py 45 6.457555 2 C py 102 5.430194 4 C px 278 -4.953576 10 C pz 97 -3.548282 4 C s Vector 98 Occ=0.000000D+00 E= 2.098477D-01 MO Center= -4.0D-01, 1.4D-01, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.231091 4 C s 188 -17.653173 7 C s 43 -10.766839 2 C s 362 -7.941616 13 C s 102 6.305209 4 C px 189 6.260611 7 C px 275 6.255093 10 C s 468 4.342307 17 H s 39 -4.074709 2 C s 467 3.166188 17 H s Vector 99 Occ=0.000000D+00 E= 2.159314D-01 MO Center= 8.0D-02, -1.2D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.576636 10 C s 43 18.648356 2 C s 101 -17.619070 4 C s 362 -17.183574 13 C s 188 -7.300898 7 C s 103 -6.461511 4 C py 278 4.599985 10 C pz 276 -4.179448 10 C px 45 -3.723196 2 C py 365 3.735786 13 C pz Vector 100 Occ=0.000000D+00 E= 2.217127D-01 MO Center= -4.4D-01, 6.0D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.006914 2 C s 271 -3.381494 10 C s 362 -3.214875 13 C s 189 2.481403 7 C px 278 2.146388 10 C pz 101 2.077536 4 C s 190 1.883226 7 C py 39 1.842905 2 C s 102 1.778425 4 C px 103 -1.729225 4 C py Vector 101 Occ=0.000000D+00 E= 2.314805D-01 MO Center= 5.5D-01, -1.7D-01, -4.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.213232 7 C s 275 -26.954508 10 C s 101 -14.174517 4 C s 191 6.580929 7 C pz 278 4.243230 10 C pz 43 3.998353 2 C s 362 3.837070 13 C s 277 3.706310 10 C py 190 2.921447 7 C py 271 -2.882663 10 C s Vector 102 Occ=0.000000D+00 E= 2.359899D-01 MO Center= -2.0D-01, 6.6D-02, -1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.537105 4 C s 188 -22.594838 7 C s 43 -13.385593 2 C s 275 12.259029 10 C s 362 -4.415184 13 C s 102 4.076390 4 C px 189 3.809209 7 C px 45 3.152707 2 C py 184 3.087517 7 C s 103 2.729242 4 C py Vector 103 Occ=0.000000D+00 E= 2.387722D-01 MO Center= -4.1D-01, 1.3D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.459969 7 C s 275 13.672421 10 C s 101 -12.204558 4 C s 362 -11.904789 13 C s 189 -6.609010 7 C px 97 -5.944228 4 C s 43 -4.774779 2 C s 102 -4.711111 4 C px 39 4.266266 2 C s 365 3.332236 13 C pz Vector 104 Occ=0.000000D+00 E= 2.461499D-01 MO Center= 3.6D-01, 2.0D-01, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.011717 4 C s 43 -9.551362 2 C s 358 9.250095 13 C s 362 -8.258238 13 C s 275 5.656990 10 C s 188 4.289421 7 C s 278 4.096997 10 C pz 449 -3.343500 16 F s 420 -2.813929 15 F s 365 2.556513 13 C pz Vector 105 Occ=0.000000D+00 E= 2.496495D-01 MO Center= -2.3D-01, 2.4D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.188032 4 C s 275 -23.245637 10 C s 43 -11.810803 2 C s 189 6.439740 7 C px 362 5.793887 13 C s 191 4.883027 7 C pz 277 4.607724 10 C py 358 -3.972890 13 C s 103 3.712057 4 C py 102 3.578534 4 C px Vector 106 Occ=0.000000D+00 E= 2.535075D-01 MO Center= 1.2D-01, -1.1D-01, 3.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.161373 10 C s 188 -7.091361 7 C s 43 5.180043 2 C s 101 -3.160016 4 C s 362 -2.758043 13 C s 276 -2.653136 10 C px 97 2.202017 4 C s 130 -1.898973 5 F s 103 -1.677522 4 C py 104 -1.539660 4 C pz Vector 107 Occ=0.000000D+00 E= 2.653774D-01 MO Center= 1.1D-01, -4.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.655469 4 C s 188 -10.884134 7 C s 43 -6.894702 2 C s 358 6.342128 13 C s 184 -5.512314 7 C s 102 2.749859 4 C px 246 2.729351 9 F s 189 2.642981 7 C px 97 -2.298588 4 C s 391 -2.076338 14 F s Vector 108 Occ=0.000000D+00 E= 2.706762D-01 MO Center= 4.4D-01, -3.2D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.414140 4 C s 188 -22.319458 7 C s 275 18.531139 10 C s 43 -16.489063 2 C s 362 -10.271101 13 C s 184 6.111367 7 C s 102 4.130908 4 C px 189 3.927306 7 C px 103 3.873807 4 C py 276 -3.665742 10 C px Vector 109 Occ=0.000000D+00 E= 2.742819D-01 MO Center= 5.8D-01, 6.6D-01, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -12.880002 10 C s 188 12.232223 7 C s 271 6.387423 10 C s 101 -5.551814 4 C s 362 5.050419 13 C s 39 -3.584092 2 C s 43 2.971378 2 C s 276 2.985351 10 C px 97 -2.808240 4 C s 304 -2.581906 11 F s Vector 110 Occ=0.000000D+00 E= 2.817547D-01 MO Center= -4.6D-02, -5.3D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.198517 10 C s 362 -16.847494 13 C s 101 -14.710260 4 C s 189 -5.309731 7 C px 365 4.961436 13 C pz 191 -4.662710 7 C pz 276 -4.255284 10 C px 43 4.102531 2 C s 277 -3.911753 10 C py 358 3.850050 13 C s Vector 111 Occ=0.000000D+00 E= 2.913010D-01 MO Center= -1.5D-02, 3.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -22.926140 7 C s 101 22.719461 4 C s 275 -11.754809 10 C s 189 8.704432 7 C px 39 -8.446205 2 C s 102 6.832514 4 C px 271 -5.161058 10 C s 468 5.079888 17 H s 44 4.555105 2 C px 304 3.618599 11 F s Vector 112 Occ=0.000000D+00 E= 3.022603D-01 MO Center= -3.2D-01, -3.6D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.610323 7 C s 101 -17.896757 4 C s 275 -12.462629 10 C s 102 -4.931377 4 C px 191 4.391467 7 C pz 276 3.560288 10 C px 190 3.450854 7 C py 103 -3.401141 4 C py 278 3.337362 10 C pz 189 -3.021005 7 C px Vector 113 Occ=0.000000D+00 E= 3.103864D-01 MO Center= 1.6D-01, -3.5D-01, 7.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.364351 7 C s 275 -18.668196 10 C s 101 12.386115 4 C s 43 -8.810523 2 C s 97 6.760924 4 C s 191 6.603649 7 C pz 278 5.830326 10 C pz 362 -5.493258 13 C s 159 -3.540075 6 F s 184 -3.361931 7 C s Vector 114 Occ=0.000000D+00 E= 3.129931D-01 MO Center= -3.8D-02, -5.2D-01, -7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.369002 7 C s 275 -13.920417 10 C s 43 -4.528503 2 C s 191 4.511506 7 C pz 101 3.709447 4 C s 358 -3.667016 13 C s 190 3.373925 7 C py 103 2.875478 4 C py 276 2.799050 10 C px 246 -2.404898 9 F s Vector 115 Occ=0.000000D+00 E= 3.170370D-01 MO Center= 2.4D-01, 5.0D-01, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.741625 10 C s 184 4.387953 7 C s 101 -4.032944 4 C s 276 -2.251335 10 C px 39 -2.145828 2 C s 104 -2.111023 4 C pz 72 1.951383 3 F s 102 -1.949973 4 C px 358 1.950761 13 C s 43 -1.873111 2 C s Vector 116 Occ=0.000000D+00 E= 3.212731D-01 MO Center= 8.5D-01, 2.3D-01, 8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.347405 10 C s 101 -8.298082 4 C s 188 5.333189 7 C s 276 -3.988413 10 C px 362 -3.451620 13 C s 189 -2.792286 7 C px 391 -2.765426 14 F s 39 -2.728242 2 C s 184 -2.475191 7 C s 333 -2.371873 12 F s Vector 117 Occ=0.000000D+00 E= 3.270571D-01 MO Center= 5.5D-01, 3.0D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.460895 10 C s 358 -3.710744 13 C s 44 2.972286 2 C px 101 -2.770900 4 C s 39 -2.348150 2 C s 188 -2.276914 7 C s 468 2.140585 17 H s 184 -1.955027 7 C s 190 -1.958666 7 C py 363 1.822650 13 C px Vector 118 Occ=0.000000D+00 E= 3.309652D-01 MO Center= 3.2D-01, -4.6D-01, 9.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.341230 4 C s 43 -4.663134 2 C s 362 -4.596363 13 C s 188 3.162929 7 C s 278 2.947228 10 C pz 102 2.310430 4 C px 97 -2.044361 4 C s 39 -1.607607 2 C s 358 1.551905 13 C s 420 1.524958 15 F s Vector 119 Occ=0.000000D+00 E= 3.341742D-01 MO Center= 4.8D-01, 1.6D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.019158 4 C s 362 -7.847697 13 C s 278 6.233754 10 C pz 43 -3.586805 2 C s 102 3.596891 4 C px 97 3.200618 4 C s 189 2.720805 7 C px 271 -2.560638 10 C s 159 -2.380449 6 F s 103 2.232374 4 C py Vector 120 Occ=0.000000D+00 E= 3.398429D-01 MO Center= -3.0D-01, -1.7D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.585888 10 C s 362 -13.729840 13 C s 101 -5.691850 4 C s 188 5.271209 7 C s 102 -4.064719 4 C px 277 -3.331922 10 C py 278 3.329083 10 C pz 365 2.800616 13 C pz 276 -2.610942 10 C px 304 -2.343884 11 F s Vector 121 Occ=0.000000D+00 E= 3.520755D-01 MO Center= -6.5D-01, -2.6D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.858072 2 C s 101 -10.472109 4 C s 275 -4.143570 10 C s 102 3.434058 4 C px 103 -3.339151 4 C py 39 2.873884 2 C s 104 2.668851 4 C pz 188 2.660994 7 C s 14 -2.383366 1 F s 45 -2.351847 2 C py Vector 122 Occ=0.000000D+00 E= 3.558062D-01 MO Center= -1.7D-01, 2.6D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -3.793748 13 C s 101 3.677438 4 C s 43 -3.046395 2 C s 97 -2.789050 4 C s 278 2.139412 10 C pz 14 -1.979225 1 F s 44 1.936030 2 C px 468 1.921147 17 H s 188 1.828520 7 C s 39 -1.721768 2 C s Vector 123 Occ=0.000000D+00 E= 3.559949D-01 MO Center= -3.6D-01, 8.1D-01, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.544630 4 C px 271 -3.510694 10 C s 43 -2.920853 2 C s 101 2.774189 4 C s 191 2.322129 7 C pz 72 2.119711 3 F s 217 -1.900160 8 F s 190 -1.821211 7 C py 278 -1.823148 10 C pz 39 -1.736369 2 C s Vector 124 Occ=0.000000D+00 E= 3.634490D-01 MO Center= 1.1D-01, -4.3D-01, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.266740 7 C pz 43 4.089524 2 C s 189 4.076469 7 C px 101 -3.512547 4 C s 362 -3.145714 13 C s 130 2.314208 5 F s 104 -2.230503 4 C pz 103 -2.066033 4 C py 188 2.013202 7 C s 333 -1.998585 12 F s Vector 125 Occ=0.000000D+00 E= 3.674652D-01 MO Center= 4.8D-02, -6.4D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.877125 10 C s 188 -5.958404 7 C s 101 4.867401 4 C s 190 -3.937212 7 C py 362 -3.832925 13 C s 102 -3.493017 4 C px 278 3.120511 10 C pz 43 -2.762785 2 C s 39 2.713457 2 C s 246 2.501021 9 F s Vector 126 Occ=0.000000D+00 E= 3.721443D-01 MO Center= -5.4D-02, 6.7D-02, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.506356 2 C s 101 -9.578022 4 C s 103 -4.795747 4 C py 39 4.629811 2 C s 97 -4.417002 4 C s 277 -4.148835 10 C py 278 -3.380721 10 C pz 190 2.897625 7 C py 364 2.821060 13 C py 391 2.400628 14 F s Vector 127 Occ=0.000000D+00 E= 3.736686D-01 MO Center= -9.3D-01, 6.7D-01, 5.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -8.741675 13 C s 43 7.957131 2 C s 468 -4.268588 17 H s 97 4.173258 4 C s 275 4.179894 10 C s 184 -2.580515 7 C s 358 2.454114 13 C s 365 2.374860 13 C pz 277 2.216499 10 C py 44 -2.175004 2 C px Vector 128 Occ=0.000000D+00 E= 3.839832D-01 MO Center= 9.9D-02, 2.0D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.727783 10 C s 362 -6.212419 13 C s 276 -5.797642 10 C px 43 -5.296667 2 C s 104 4.638544 4 C pz 184 -4.659062 7 C s 271 3.099301 10 C s 101 2.840241 4 C s 191 -2.811416 7 C pz 189 2.662628 7 C px Vector 129 Occ=0.000000D+00 E= 3.860724D-01 MO Center= -1.8D-01, 1.0D-01, -7.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.921856 2 C s 101 -6.190670 4 C s 104 -5.277550 4 C pz 189 5.237019 7 C px 103 -4.038157 4 C py 39 3.878953 2 C s 188 3.760086 7 C s 275 -3.778501 10 C s 278 3.577080 10 C pz 191 3.479511 7 C pz Vector 130 Occ=0.000000D+00 E= 3.942364D-01 MO Center= -3.9D-01, 5.4D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.060933 4 C s 43 -21.891060 2 C s 275 -8.436802 10 C s 362 -7.759149 13 C s 188 6.940752 7 C s 191 3.922106 7 C pz 45 3.710730 2 C py 420 3.586910 15 F s 189 3.559814 7 C px 271 3.367280 10 C s Vector 131 Occ=0.000000D+00 E= 4.062234D-01 MO Center= 1.5D-01, -3.5D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.838447 2 C s 188 -16.291205 7 C s 189 12.805148 7 C px 275 -10.721454 10 C s 103 -9.028747 4 C py 102 7.297856 4 C px 101 7.090579 4 C s 278 6.091512 10 C pz 362 5.564703 13 C s 190 5.191112 7 C py Vector 132 Occ=0.000000D+00 E= 4.093866D-01 MO Center= -1.2D-01, -1.0D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.725846 7 C s 275 -21.797132 10 C s 278 10.723218 10 C pz 191 7.582081 7 C pz 190 7.332418 7 C py 362 -6.637785 13 C s 101 -5.690821 4 C s 104 -4.313143 4 C pz 189 3.440739 7 C px 246 -3.401424 9 F s Vector 133 Occ=0.000000D+00 E= 4.136196D-01 MO Center= -1.1D-01, 2.2D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -29.251364 10 C s 188 28.126993 7 C s 362 13.472634 13 C s 101 -11.428741 4 C s 43 11.103946 2 C s 191 7.234111 7 C pz 271 -4.204973 10 C s 276 3.865436 10 C px 277 3.550774 10 C py 72 -3.518792 3 F s Vector 134 Occ=0.000000D+00 E= 4.179581D-01 MO Center= 2.7D-01, 1.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.068499 4 C s 188 -33.622680 7 C s 43 -17.847436 2 C s 362 10.387588 13 C s 275 -9.311305 10 C s 189 8.712362 7 C px 102 6.436497 4 C px 103 6.422347 4 C py 278 -5.230505 10 C pz 190 -4.673865 7 C py Vector 135 Occ=0.000000D+00 E= 4.237327D-01 MO Center= 3.8D-01, -2.0D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.112726 7 C s 101 -19.231232 4 C s 275 -18.039442 10 C s 43 9.351445 2 C s 271 6.823605 10 C s 190 5.436784 7 C py 358 -4.461865 13 C s 103 -3.940640 4 C py 304 -3.651527 11 F s 276 3.578174 10 C px Vector 136 Occ=0.000000D+00 E= 4.284461D-01 MO Center= 2.5D-01, -4.2D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.049168 7 C s 101 -21.020829 4 C s 275 -20.560584 10 C s 276 5.747939 10 C px 102 -5.323955 4 C px 278 5.262412 10 C pz 97 4.714843 4 C s 449 4.489357 16 F s 43 3.988273 2 C s 362 -3.787151 13 C s Vector 137 Occ=0.000000D+00 E= 4.410132D-01 MO Center= -8.0D-02, -1.3D-01, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.362400 10 C s 101 -23.430137 4 C s 362 -22.723405 13 C s 43 19.983043 2 C s 188 -9.498260 7 C s 103 -9.120400 4 C py 276 -5.392998 10 C px 278 5.333326 10 C pz 45 -4.682789 2 C py 365 4.685528 13 C pz Vector 138 Occ=0.000000D+00 E= 4.426664D-01 MO Center= 4.0D-02, -6.1D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 57.472524 7 C s 275 -46.834884 10 C s 101 -34.744488 4 C s 362 32.823786 13 C s 102 -12.003593 4 C px 189 -10.633305 7 C px 43 -9.982778 2 C s 365 -7.852177 13 C pz 276 7.233656 10 C px 278 -6.789755 10 C pz Vector 139 Occ=0.000000D+00 E= 4.529158D-01 MO Center= 3.8D-01, 2.1D-02, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.355987 10 C s 188 -23.785567 7 C s 362 -18.116028 13 C s 101 -16.326600 4 C s 191 -9.085405 7 C pz 43 8.344253 2 C s 276 -6.162808 10 C px 189 -6.062415 7 C px 277 -5.540950 10 C py 365 4.040314 13 C pz Vector 140 Occ=0.000000D+00 E= 4.602504D-01 MO Center= 2.7D-01, 3.1D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.730408 10 C s 188 -23.584461 7 C s 43 -12.593672 2 C s 189 -9.800339 7 C px 191 -9.722297 7 C pz 278 -7.073706 10 C pz 276 -6.639487 10 C px 102 -5.796542 4 C px 277 -5.132772 10 C py 362 -4.019107 13 C s Vector 141 Occ=0.000000D+00 E= 4.698374D-01 MO Center= -3.4D-02, -2.0D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.477874 10 C s 188 -27.840855 7 C s 101 26.526008 4 C s 362 -21.032473 13 C s 43 -12.446113 2 C s 184 -10.604429 7 C s 276 -7.294707 10 C px 333 -4.906978 12 F s 365 4.926722 13 C pz 102 4.303293 4 C px Vector 142 Occ=0.000000D+00 E= 4.793618D-01 MO Center= -1.8D-01, -6.8D-02, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.693541 7 C s 101 -29.950915 4 C s 362 -16.159943 13 C s 275 13.831304 10 C s 184 12.021404 7 C s 97 -11.407839 4 C s 102 -7.301427 4 C px 246 -6.972517 9 F s 278 6.673069 10 C pz 189 -6.185283 7 C px Vector 143 Occ=0.000000D+00 E= 4.837496D-01 MO Center= 4.4D-01, -1.7D-01, -5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.507839 4 C s 362 14.422088 13 C s 43 -12.755606 2 C s 188 -9.118866 7 C s 275 -8.477714 10 C s 278 -6.744550 10 C pz 103 5.549050 4 C py 190 -4.599417 7 C py 333 3.068607 12 F s 271 3.051220 10 C s Vector 144 Occ=0.000000D+00 E= 5.019531D-01 MO Center= -2.0D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.921284 4 C s 43 -31.906061 2 C s 275 20.977185 10 C s 362 -18.699295 13 C s 103 8.628831 4 C py 39 -8.103757 2 C s 184 -7.497659 7 C s 188 -6.925372 7 C s 45 6.274908 2 C py 130 -5.168384 5 F s Vector 145 Occ=0.000000D+00 E= 5.075129D-01 MO Center= -3.3D-01, 4.0D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.368395 10 C s 101 20.313059 4 C s 188 -18.469369 7 C s 362 -15.659342 13 C s 97 9.446563 4 C s 43 -8.033962 2 C s 333 -6.803682 12 F s 130 -5.899639 5 F s 276 -5.486001 10 C px 277 -4.611941 10 C py Vector 146 Occ=0.000000D+00 E= 5.211287D-01 MO Center= 3.2D-01, -2.2D-01, 7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.787036 7 C s 362 -18.548063 13 C s 101 -17.091449 4 C s 271 -16.241930 10 C s 97 -7.636562 4 C s 278 7.293440 10 C pz 217 -6.906756 8 F s 102 -6.380781 4 C px 189 -6.382866 7 C px 190 6.401915 7 C py Vector 147 Occ=0.000000D+00 E= 5.336582D-01 MO Center= 4.6D-02, 4.0D-02, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.487375 4 C s 271 15.038449 10 C s 275 -9.978467 10 C s 43 -9.888565 2 C s 184 -9.516524 7 C s 39 -7.331547 2 C s 358 -5.733735 13 C s 103 5.138792 4 C py 130 -4.587485 5 F s 333 -4.576094 12 F s Vector 148 Occ=0.000000D+00 E= 5.496762D-01 MO Center= -1.1D+00, 3.1D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 57.741533 4 C s 43 -36.421998 2 C s 275 -18.701169 10 C s 358 11.730974 13 C s 103 10.238282 4 C py 39 -10.093781 2 C s 45 6.929654 2 C py 188 -6.293191 7 C s 189 6.197241 7 C px 191 5.246960 7 C pz Vector 149 Occ=0.000000D+00 E= 5.655299D-01 MO Center= -6.7D-01, 4.8D-01, -4.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.948535 7 C s 358 -9.405424 13 C s 97 8.303066 4 C s 101 7.357389 4 C s 274 6.604965 10 C pz 43 -4.456513 2 C s 39 -3.887106 2 C s 42 3.903209 2 C pz 14 -3.327137 1 F s 361 3.045876 13 C pz Vector 150 Occ=0.000000D+00 E= 5.694931D-01 MO Center= -6.7D-01, 5.0D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.681201 10 C s 188 -10.830130 7 C s 358 -9.627240 13 C s 362 -8.333438 13 C s 97 5.268668 4 C s 271 4.643264 10 C s 39 4.511001 2 C s 449 4.128631 16 F s 101 3.835672 4 C s 467 3.588184 17 H s Vector 151 Occ=0.000000D+00 E= 5.913610D-01 MO Center= -1.1D+00, 1.4D-01, -6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.432320 4 C s 43 -11.203558 2 C s 39 7.751226 2 C s 97 -7.399389 4 C s 275 -5.505165 10 C s 358 -4.349849 13 C s 188 -4.184919 7 C s 184 -4.099973 7 C s 98 3.607088 4 C px 102 3.337899 4 C px Vector 152 Occ=0.000000D+00 E= 6.129743D-01 MO Center= -1.0D+00, 6.0D-01, -8.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.381575 7 C s 184 -14.873296 7 C s 362 -9.705394 13 C s 39 -9.092883 2 C s 275 8.847641 10 C s 43 -8.666286 2 C s 271 6.892808 10 C s 101 -5.651248 4 C s 358 5.653488 13 C s 41 -5.029615 2 C py Vector 153 Occ=0.000000D+00 E= 6.265347D-01 MO Center= -9.2D-02, -2.7D-02, 3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.921410 4 C s 184 -10.095143 7 C s 358 -7.462612 13 C s 101 5.625412 4 C s 275 -5.163059 10 C s 391 5.169373 14 F s 185 5.004218 7 C px 271 -5.023437 10 C s 43 4.832811 2 C s 93 -4.785977 4 C s Vector 154 Occ=0.000000D+00 E= 6.315596D-01 MO Center= -1.0D-01, 1.8D-01, 5.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.129430 10 C s 275 14.581268 10 C s 188 -14.279315 7 C s 184 -11.073220 7 C s 358 8.274476 13 C s 101 6.778949 4 C s 449 -4.672500 16 F s 97 4.539655 4 C s 361 4.506975 13 C pz 420 -4.350588 15 F s Vector 155 Occ=0.000000D+00 E= 6.411512D-01 MO Center= 3.1D-01, -3.3D-01, 8.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.236573 13 C s 39 8.581977 2 C s 101 -5.748038 4 C s 99 -4.572376 4 C py 354 -4.399670 13 C s 420 -4.152822 15 F s 41 -3.901038 2 C py 98 3.219951 4 C px 273 3.200332 10 C py 274 3.160691 10 C pz Vector 156 Occ=0.000000D+00 E= 6.464624D-01 MO Center= 2.9D-01, -2.2D-01, 8.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.604115 13 C s 97 12.818961 4 C s 275 12.147319 10 C s 184 -10.604036 7 C s 101 -10.152458 4 C s 362 -6.544141 13 C s 271 -5.641116 10 C s 274 -5.583596 10 C pz 391 -5.136560 14 F s 185 -5.035669 7 C px Vector 157 Occ=0.000000D+00 E= 6.599950D-01 MO Center= -1.0D-01, -4.9D-01, -3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.180257 7 C s 188 8.241075 7 C s 271 -5.136652 10 C s 180 -4.742757 7 C s 130 -4.400249 5 F s 246 -4.421592 9 F s 361 -4.046100 13 C pz 72 3.780387 3 F s 43 -3.614695 2 C s 39 -3.542120 2 C s Vector 158 Occ=0.000000D+00 E= 6.716670D-01 MO Center= 5.9D-01, -1.0D-01, 6.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.883466 7 C s 275 16.153755 10 C s 188 -14.668766 7 C s 358 11.510036 13 C s 101 9.784633 4 C s 362 -6.221975 13 C s 246 -6.066129 9 F s 43 -5.924794 2 C s 97 -5.732245 4 C s 180 -4.841335 7 C s Vector 159 Occ=0.000000D+00 E= 6.781203D-01 MO Center= -5.3D-01, 3.6D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.078961 10 C s 39 15.876699 2 C s 101 -12.690747 4 C s 97 -9.915357 4 C s 188 7.206333 7 C s 358 -6.899097 13 C s 43 6.482776 2 C s 14 -6.015770 1 F s 304 -5.478679 11 F s 267 -4.920706 10 C s Vector 160 Occ=0.000000D+00 E= 6.884497D-01 MO Center= -5.4D-02, 3.9D-01, -5.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.041596 2 C s 101 13.949425 4 C s 275 12.695770 10 C s 362 -11.241366 13 C s 358 9.333041 13 C s 43 -8.808835 2 C s 188 7.534396 7 C s 184 7.370765 7 C s 72 -6.488776 3 F s 304 -5.572575 11 F s Vector 161 Occ=0.000000D+00 E= 6.958409D-01 MO Center= -2.2D-01, -1.8D-01, -4.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.483873 7 C s 97 22.427262 4 C s 271 21.211594 10 C s 101 -15.125826 4 C s 184 -13.766897 7 C s 39 -13.046358 2 C s 358 -10.598131 13 C s 333 -6.660720 12 F s 304 -6.551921 11 F s 362 -5.848271 13 C s Vector 162 Occ=0.000000D+00 E= 7.138646D-01 MO Center= 5.6D-02, 1.9D-01, 9.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -20.525976 13 C s 101 18.734802 4 C s 271 15.842484 10 C s 43 -11.804233 2 C s 275 -8.780929 10 C s 97 6.400994 4 C s 159 -5.690531 6 F s 420 5.497381 15 F s 103 4.944180 4 C py 354 4.880592 13 C s Vector 163 Occ=0.000000D+00 E= 7.286027D-01 MO Center= 3.5D-01, -1.1D-01, -9.8D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.371212 10 C s 97 13.870535 4 C s 188 -12.593761 7 C s 271 -12.651672 10 C s 362 -10.146831 13 C s 39 -7.707150 2 C s 184 6.106231 7 C s 333 5.942054 12 F s 276 -4.205988 10 C px 217 -4.137622 8 F s Vector 164 Occ=0.000000D+00 E= 7.504777D-01 MO Center= 2.6D-01, -2.4D-01, 5.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.903201 10 C s 188 22.297381 7 C s 101 -12.237778 4 C s 184 -11.029600 7 C s 39 10.046006 2 C s 97 9.939913 4 C s 271 -8.849299 10 C s 43 7.913984 2 C s 130 -5.390736 5 F s 360 5.224631 13 C py Vector 165 Occ=0.000000D+00 E= 7.733319D-01 MO Center= -1.4D-01, 3.3D-02, 1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.153052 7 C s 39 -16.935786 2 C s 101 10.482164 4 C s 358 -9.487246 13 C s 275 9.351015 10 C s 188 -8.570404 7 C s 180 -5.544543 7 C s 217 -5.226189 8 F s 43 -5.183245 2 C s 35 4.449701 2 C s Vector 166 Occ=0.000000D+00 E= 7.856055D-01 MO Center= -9.1D-01, 3.5D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.275783 13 C s 275 -11.186071 10 C s 39 -10.749938 2 C s 188 10.024344 7 C s 271 -7.784544 10 C s 97 7.557801 4 C s 14 6.104445 1 F s 362 5.724120 13 C s 130 -4.836596 5 F s 217 4.211194 8 F s Vector 167 Occ=0.000000D+00 E= 7.999236D-01 MO Center= -1.0D-01, 2.8D-02, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.688342 4 C s 39 -22.304232 2 C s 358 17.634240 13 C s 271 -16.885405 10 C s 184 -12.158399 7 C s 43 -7.411862 2 C s 101 7.109846 4 C s 449 -5.765612 16 F s 93 -5.648569 4 C s 275 4.972885 10 C s Vector 168 Occ=0.000000D+00 E= 8.025122D-01 MO Center= 4.8D-01, 1.7D-02, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.779838 10 C s 358 -10.211602 13 C s 97 -9.725495 4 C s 275 -8.434817 10 C s 273 -4.377815 10 C py 362 4.018167 13 C s 39 -3.937069 2 C s 185 -3.895533 7 C px 359 -3.761217 13 C px 188 3.385079 7 C s Vector 169 Occ=0.000000D+00 E= 8.172250D-01 MO Center= -1.5D-01, -2.1D-01, -4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.996476 7 C s 271 -22.612874 10 C s 39 -12.834278 2 C s 101 -12.580906 4 C s 43 8.475715 2 C s 358 6.125836 13 C s 97 -5.493296 4 C s 187 5.108231 7 C pz 180 -4.933133 7 C s 159 4.714089 6 F s Vector 170 Occ=0.000000D+00 E= 8.931711D-01 MO Center= -3.5D-01, 1.3D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.575620 4 C s 275 -5.348497 10 C s 185 -4.126834 7 C px 188 -3.703652 7 C s 130 -3.158740 5 F s 358 -3.166134 13 C s 98 -3.105908 4 C px 189 2.980426 7 C px 102 2.819830 4 C px 186 -2.763192 7 C py Vector 171 Occ=0.000000D+00 E= 9.163092D-01 MO Center= -2.6D-01, 9.3D-02, -5.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.860331 4 C s 271 -9.861387 10 C s 186 7.162418 7 C py 100 5.921259 4 C pz 130 -4.632396 5 F s 39 -4.483550 2 C s 101 4.424620 4 C s 273 -4.310195 10 C py 246 -4.279273 9 F s 272 3.755865 10 C px Vector 172 Occ=0.000000D+00 E= 9.769099D-01 MO Center= -5.0D-01, 2.5D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.246508 2 C s 271 6.462773 10 C s 275 5.698998 10 C s 40 4.692561 2 C px 362 -4.213760 13 C s 101 4.046509 4 C s 333 -4.064555 12 F s 273 3.799564 10 C py 98 -3.581229 4 C px 184 -3.087013 7 C s Vector 173 Occ=0.000000D+00 E= 9.833501D-01 MO Center= -5.4D-01, 2.8D-01, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -7.006787 13 C s 271 6.396531 10 C s 39 3.348157 2 C s 188 3.302372 7 C s 97 -2.715171 4 C s 184 -2.715973 7 C s 304 -2.422630 11 F s 43 -2.313202 2 C s 275 -2.266989 10 C s 100 -2.243256 4 C pz Vector 174 Occ=0.000000D+00 E= 9.970124D-01 MO Center= -8.8D-01, 3.2D-01, -6.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.394721 10 C s 188 -6.504632 7 C s 362 -6.420153 13 C s 101 5.400180 4 C s 100 4.226533 4 C pz 186 -3.687107 7 C py 159 3.614081 6 F s 187 -2.679821 7 C pz 42 -2.299639 2 C pz 97 2.206636 4 C s Vector 175 Occ=0.000000D+00 E= 1.021932D+00 MO Center= -4.8D-02, -7.7D-02, 4.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.788642 2 C s 97 -7.535570 4 C s 358 -5.894784 13 C s 362 -5.437103 13 C s 184 4.491065 7 C s 275 4.473759 10 C s 99 -4.001287 4 C py 188 4.007094 7 C s 272 -3.993413 10 C px 101 -3.109247 4 C s Vector 176 Occ=0.000000D+00 E= 1.029901D+00 MO Center= -2.8D-01, 2.6D-01, 2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.821438 7 C s 184 6.629887 7 C s 101 -5.517039 4 C s 272 4.800016 10 C px 362 -4.574644 13 C s 185 -3.522821 7 C px 189 -3.378175 7 C px 333 -2.881154 12 F s 100 -2.751491 4 C pz 98 -2.623026 4 C px Vector 177 Occ=0.000000D+00 E= 1.057988D+00 MO Center= -1.2D-02, -2.8D-02, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.810535 2 C s 101 -5.336046 4 C s 185 -4.154901 7 C px 186 -3.895531 7 C py 246 3.653751 9 F s 274 -3.565821 10 C pz 420 -3.526750 15 F s 360 3.330970 13 C py 359 3.104248 13 C px 98 -2.641638 4 C px Vector 178 Occ=0.000000D+00 E= 1.084735D+00 MO Center= -7.7D-01, 3.8D-01, -4.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.675294 4 C s 188 -11.950741 7 C s 184 -8.635605 7 C s 97 6.216757 4 C s 43 -5.371390 2 C s 100 4.690180 4 C pz 39 -4.531508 2 C s 273 3.988069 10 C py 362 3.448755 13 C s 42 -3.324088 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113398D+00 MO Center= -4.4D-01, 9.8D-02, -2.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.194146 10 C s 184 9.030512 7 C s 275 -6.038114 10 C s 358 4.940340 13 C s 188 4.380681 7 C s 272 3.928533 10 C px 449 -3.636071 16 F s 359 -3.367251 13 C px 100 3.314698 4 C pz 360 2.915599 13 C py Vector 180 Occ=0.000000D+00 E= 1.132809D+00 MO Center= 2.2D-02, 6.7D-02, 8.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.712258 4 C s 97 9.346340 4 C s 275 -8.184940 10 C s 271 -7.268274 10 C s 39 -5.518853 2 C s 43 -5.373666 2 C s 99 4.076264 4 C py 186 -4.066070 7 C py 217 -3.297099 8 F s 41 2.996069 2 C py Vector 181 Occ=0.000000D+00 E= 1.144726D+00 MO Center= -5.6D-01, 1.6D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.108845 7 C pz 42 -3.620060 2 C pz 275 -3.084222 10 C s 72 -3.043931 3 F s 246 3.042668 9 F s 39 2.633943 2 C s 360 -2.625045 13 C py 362 2.592671 13 C s 188 -2.334082 7 C s 391 -2.163853 14 F s Vector 182 Occ=0.000000D+00 E= 1.177805D+00 MO Center= -5.9D-01, 2.5D-01, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.183758 7 C s 271 -8.993076 10 C s 358 5.396829 13 C s 184 3.910578 7 C s 272 3.833430 10 C px 361 -3.782694 13 C pz 275 -3.701430 10 C s 14 3.280262 1 F s 185 -2.420056 7 C px 42 -2.396895 2 C pz Vector 183 Occ=0.000000D+00 E= 1.189031D+00 MO Center= -7.7D-01, 4.0D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.148106 10 C s 101 8.934496 4 C s 188 -8.165682 7 C s 184 -7.157761 7 C s 358 -5.159794 13 C s 97 3.722000 4 C s 361 3.709380 13 C pz 42 -3.627254 2 C pz 275 3.453104 10 C s 273 -3.294888 10 C py Vector 184 Occ=0.000000D+00 E= 1.204897D+00 MO Center= -3.5D-01, 2.7D-01, -5.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.375473 7 C s 97 -4.299383 4 C s 39 4.186755 2 C s 41 -4.015626 2 C py 101 3.191233 4 C s 43 -2.865639 2 C s 271 -2.758707 10 C s 99 -2.605271 4 C py 14 2.244841 1 F s 58 -2.167372 2 C dzz Vector 185 Occ=0.000000D+00 E= 1.219882D+00 MO Center= -4.8D-01, 1.9D-01, -8.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.476421 10 C s 41 -4.727065 2 C py 98 4.146131 4 C px 184 -4.066793 7 C s 39 3.757233 2 C s 186 -2.451618 7 C py 358 -2.353604 13 C s 359 -1.967524 13 C px 10 1.920946 1 F s 99 -1.900755 4 C py Vector 186 Occ=0.000000D+00 E= 1.247798D+00 MO Center= 8.0D-02, -1.3D-01, 3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.778181 13 C s 271 -7.147185 10 C s 39 6.489310 2 C s 361 -5.761469 13 C pz 101 -4.457144 4 C s 274 -4.459505 10 C pz 43 3.837605 2 C s 184 3.369150 7 C s 372 -2.863323 13 C dxx 354 -2.735508 13 C s Vector 187 Occ=0.000000D+00 E= 1.256356D+00 MO Center= 1.3D-01, 9.5D-02, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.261390 10 C s 97 3.094662 4 C s 358 -2.881871 13 C s 184 -2.649262 7 C s 98 -2.616564 4 C px 180 2.593717 7 C s 130 -2.534903 5 F s 449 2.344793 16 F s 39 -2.298970 2 C s 271 2.216724 10 C s Vector 188 Occ=0.000000D+00 E= 1.259105D+00 MO Center= 1.9D-01, 6.6D-02, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.419348 4 C s 184 -5.184531 7 C s 188 4.794498 7 C s 101 -3.834666 4 C s 333 -3.066497 12 F s 360 2.808821 13 C py 391 2.798442 14 F s 39 -2.598280 2 C s 14 2.517939 1 F s 449 -2.426481 16 F s Vector 189 Occ=0.000000D+00 E= 1.265059D+00 MO Center= 2.1D-02, 2.5D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.473521 7 C s 271 -12.080038 10 C s 97 -6.627918 4 C s 267 4.342086 10 C s 288 3.397993 10 C dyy 180 -3.343526 7 C s 14 3.292771 1 F s 42 -3.009825 2 C pz 274 2.875758 10 C pz 290 2.855795 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.285163D+00 MO Center= -1.0D-01, -1.8D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.838286 2 C s 184 -3.565900 7 C s 188 -3.144713 7 C s 97 2.845485 4 C s 14 2.702609 1 F s 39 -2.615189 2 C s 159 -2.324031 6 F s 242 -2.268633 9 F s 101 -2.240888 4 C s 72 -2.178567 3 F s Vector 191 Occ=0.000000D+00 E= 1.298125D+00 MO Center= 3.7D-01, -2.0D-01, 8.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.873397 10 C s 101 7.894614 4 C s 362 -5.776789 13 C s 97 -4.989323 4 C s 188 -4.370891 7 C s 43 -3.808352 2 C s 217 -2.270717 8 F s 186 -2.049277 7 C py 272 -2.032032 10 C px 116 1.840913 4 C dzz Vector 192 Occ=0.000000D+00 E= 1.299255D+00 MO Center= 2.1D-01, 1.2D-01, 6.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.346248 10 C s 43 -6.506151 2 C s 101 4.760252 4 C s 362 -3.317892 13 C s 184 -2.724069 7 C s 420 2.658201 15 F s 103 2.385295 4 C py 333 2.181079 12 F s 72 2.167137 3 F s 130 -2.114231 5 F s Vector 193 Occ=0.000000D+00 E= 1.310305D+00 MO Center= 1.6D-01, -4.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.411821 7 C s 101 -3.098586 4 C s 391 -2.783779 14 F s 97 -2.753852 4 C s 271 -2.601018 10 C s 387 2.336617 14 F s 43 2.272069 2 C s 358 -1.968151 13 C s 198 -1.908404 7 C dxx 180 -1.892164 7 C s Vector 194 Occ=0.000000D+00 E= 1.314454D+00 MO Center= 4.4D-01, -5.9D-01, 9.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.109476 10 C s 362 -6.060257 13 C s 358 3.965821 13 C s 271 -3.811293 10 C s 246 -2.815811 9 F s 185 2.582522 7 C px 97 2.536219 4 C s 203 2.124935 7 C dzz 184 -2.113357 7 C s 375 -1.971973 13 C dyy Vector 195 Occ=0.000000D+00 E= 1.319160D+00 MO Center= -8.0D-02, 1.7D-01, 1.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.113235 10 C s 43 3.616152 2 C s 101 -3.530026 4 C s 329 -3.458848 12 F s 362 2.797694 13 C s 274 2.735881 10 C pz 275 -2.478312 10 C s 358 -2.469527 13 C s 98 2.427064 4 C px 126 2.147714 5 F s Vector 196 Occ=0.000000D+00 E= 1.322196D+00 MO Center= -1.8D-01, 4.6D-02, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.856396 7 C s 188 -6.429223 7 C s 271 4.272274 10 C s 185 -3.414381 7 C px 98 -3.372672 4 C px 68 -2.922017 3 F s 362 2.684069 13 C s 97 -2.604358 4 C s 217 2.370422 8 F s 358 -2.243295 13 C s Vector 197 Occ=0.000000D+00 E= 1.334790D+00 MO Center= 1.1D-01, 1.6D-01, 3.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.048833 7 C s 184 -7.419237 7 C s 43 -6.514696 2 C s 39 5.016771 2 C s 362 -4.177049 13 C s 101 3.662884 4 C s 97 3.214584 4 C s 271 3.219024 10 C s 159 -2.986883 6 F s 358 2.748880 13 C s Vector 198 Occ=0.000000D+00 E= 1.339976D+00 MO Center= 1.1D-01, 1.1D-01, 1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.630235 4 C s 184 6.950829 7 C s 97 -6.228911 4 C s 43 -5.098105 2 C s 358 -4.859429 13 C s 39 3.811190 2 C s 217 -2.606591 8 F s 10 2.260072 1 F s 449 2.244108 16 F s 362 -2.112837 13 C s Vector 199 Occ=0.000000D+00 E= 1.343316D+00 MO Center= -1.9D-01, 6.2D-02, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.850498 4 C s 362 9.270623 13 C s 43 -8.405107 2 C s 275 -7.766131 10 C s 188 -5.549837 7 C s 97 5.017800 4 C s 278 -3.580007 10 C pz 39 -3.469772 2 C s 14 3.037465 1 F s 155 2.702516 6 F s Vector 200 Occ=0.000000D+00 E= 1.350292D+00 MO Center= -7.9D-01, -6.7D-02, 1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.518432 10 C s 97 -5.671851 4 C s 275 -5.077672 10 C s 101 4.775879 4 C s 445 -3.744566 16 F s 39 3.080313 2 C s 159 -2.262762 6 F s 267 -2.179294 10 C s 449 2.045464 16 F s 100 -1.903572 4 C pz Vector 201 Occ=0.000000D+00 E= 1.355596D+00 MO Center= 2.0D-01, -1.4D-01, -7.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.786959 7 C s 271 8.443133 10 C s 184 -7.395101 7 C s 275 -6.976421 10 C s 362 -4.272402 13 C s 274 -3.456221 10 C pz 278 3.288559 10 C pz 187 -3.239842 7 C pz 246 -2.617132 9 F s 97 2.556332 4 C s Vector 202 Occ=0.000000D+00 E= 1.357076D+00 MO Center= 4.5D-02, -4.7D-02, -1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.451339 2 C s 101 -5.283216 4 C s 358 -4.085189 13 C s 275 3.829292 10 C s 97 -3.177339 4 C s 103 -2.455696 4 C py 39 -2.391429 2 C s 362 -2.361036 13 C s 271 2.267636 10 C s 188 -2.185751 7 C s Vector 203 Occ=0.000000D+00 E= 1.364653D+00 MO Center= 2.6D-02, -7.5D-02, 2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.161743 13 C s 275 -10.896089 10 C s 43 -9.991402 2 C s 101 6.781452 4 C s 391 -3.350468 14 F s 213 -3.220281 8 F s 103 3.032956 4 C py 278 -2.909848 10 C pz 188 2.798099 7 C s 126 2.724344 5 F s Vector 204 Occ=0.000000D+00 E= 1.372497D+00 MO Center= -3.2D-01, 4.0D-02, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.046447 4 C s 275 10.140433 10 C s 43 -9.717908 2 C s 188 -7.831785 7 C s 362 -5.433750 13 C s 97 -5.399854 4 C s 103 2.657174 4 C py 126 -2.252451 5 F s 10 2.220224 1 F s 93 2.208335 4 C s Vector 205 Occ=0.000000D+00 E= 1.379097D+00 MO Center= 3.2D-01, -1.6D-01, 5.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -10.816795 10 C s 101 10.300048 4 C s 97 -5.286918 4 C s 189 4.354269 7 C px 102 3.683324 4 C px 188 -3.697428 7 C s 43 3.142383 2 C s 271 2.873227 10 C s 184 -2.360304 7 C s 445 -2.141881 16 F s Vector 206 Occ=0.000000D+00 E= 1.386223D+00 MO Center= 4.9D-01, -5.1D-02, 4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.471385 4 C s 43 -9.330360 2 C s 275 -8.463597 10 C s 358 5.336649 13 C s 362 4.470625 13 C s 300 -3.326789 11 F s 103 2.938033 4 C py 271 -2.541609 10 C s 387 -2.410428 14 F s 42 -2.392448 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387720D+00 MO Center= -6.7D-02, 2.1D-01, -3.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.267204 4 C s 184 5.346757 7 C s 275 -4.708344 10 C s 362 -3.575023 13 C s 39 -3.447906 2 C s 189 3.272191 7 C px 278 3.096196 10 C pz 271 -2.705234 10 C s 304 2.569030 11 F s 68 2.401051 3 F s Vector 208 Occ=0.000000D+00 E= 1.390749D+00 MO Center= -3.1D-01, 3.9D-01, -2.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.467157 7 C s 275 -9.288106 10 C s 101 -6.547318 4 C s 362 5.541361 13 C s 39 -5.431294 2 C s 271 -3.411423 10 C s 102 -2.721027 4 C px 97 2.511077 4 C s 274 -2.103118 10 C pz 72 2.053258 3 F s Vector 209 Occ=0.000000D+00 E= 1.395383D+00 MO Center= 4.8D-01, -9.2D-02, 8.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.117615 7 C s 275 -15.619631 10 C s 101 -8.399191 4 C s 271 5.988154 10 C s 362 4.393156 13 C s 358 -4.088489 13 C s 102 -3.495137 4 C px 300 -3.250621 11 F s 191 3.084437 7 C pz 43 -3.038580 2 C s Vector 210 Occ=0.000000D+00 E= 1.410072D+00 MO Center= -1.9D-01, 6.7D-01, -7.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.714579 4 C s 275 -7.620603 10 C s 184 -5.430108 7 C s 43 -5.143479 2 C s 188 -4.959424 7 C s 189 4.815444 7 C px 102 3.530152 4 C px 271 3.460219 10 C s 277 2.605688 10 C py 68 -2.378199 3 F s Vector 211 Occ=0.000000D+00 E= 1.416552D+00 MO Center= -2.6D-01, 6.6D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.695631 4 C s 188 -10.211823 7 C s 39 -6.425189 2 C s 362 5.754089 13 C s 275 -5.036830 10 C s 416 4.203151 15 F s 10 3.046158 1 F s 184 -3.019347 7 C s 159 -2.811780 6 F s 189 2.553251 7 C px Vector 212 Occ=0.000000D+00 E= 1.424117D+00 MO Center= 4.5D-01, -2.6D-01, 5.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.066703 10 C s 188 -16.636341 7 C s 362 -6.983052 13 C s 97 4.578081 4 C s 191 -4.409199 7 C pz 358 3.104841 13 C s 277 -2.937796 10 C py 101 -2.464881 4 C s 276 -2.416953 10 C px 184 2.304503 7 C s Vector 213 Occ=0.000000D+00 E= 1.427756D+00 MO Center= -2.4D-01, -5.0D-03, -2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.548955 7 C s 101 -11.378263 4 C s 275 -8.581042 10 C s 278 6.030021 10 C pz 362 -5.462918 13 C s 271 -5.185764 10 C s 358 4.518982 13 C s 43 4.449908 2 C s 190 3.849621 7 C py 242 3.228780 9 F s Vector 214 Occ=0.000000D+00 E= 1.431501D+00 MO Center= -4.9D-02, -3.5D-01, 3.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.203561 7 C s 275 -17.239285 10 C s 101 -12.109629 4 C s 362 6.597545 13 C s 102 -4.777855 4 C px 189 -4.587835 7 C px 271 3.486245 10 C s 213 3.437989 8 F s 97 -3.373810 4 C s 39 -3.173247 2 C s Vector 215 Occ=0.000000D+00 E= 1.436729D+00 MO Center= 4.8D-01, -3.4D-01, 7.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.106480 7 C s 101 -16.908729 4 C s 275 -11.763793 10 C s 97 5.172396 4 C s 358 -4.991587 13 C s 43 3.532167 2 C s 102 -3.257506 4 C px 191 3.071109 7 C pz 361 -2.698824 13 C pz 189 -2.612634 7 C px Vector 216 Occ=0.000000D+00 E= 1.437647D+00 MO Center= -6.1D-01, 2.5D-01, -1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.138589 10 C s 188 -10.607535 7 C s 43 -8.174074 2 C s 101 7.838841 4 C s 362 -5.196945 13 C s 39 -3.564386 2 C s 184 -3.200532 7 C s 467 2.985520 17 H s 103 2.847185 4 C py 99 -2.399532 4 C py Vector 217 Occ=0.000000D+00 E= 1.458242D+00 MO Center= -1.1D-01, 2.1D-01, 4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.884225 4 C s 39 -7.996890 2 C s 188 -7.975805 7 C s 271 -4.830782 10 C s 97 3.562043 4 C s 362 -3.524617 13 C s 387 -3.234632 14 F s 72 2.884571 3 F s 43 -2.810775 2 C s 333 2.763130 12 F s Vector 218 Occ=0.000000D+00 E= 1.463592D+00 MO Center= 2.6D-01, 2.6D-01, -1.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.814744 7 C s 101 -8.986236 4 C s 97 -5.603504 4 C s 362 -3.594461 13 C s 275 3.472901 10 C s 102 -3.314439 4 C px 189 -3.254596 7 C px 43 -2.696472 2 C s 39 2.644536 2 C s 445 -2.451604 16 F s Vector 219 Occ=0.000000D+00 E= 1.469395D+00 MO Center= 1.8D-01, 6.1D-02, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.633560 13 C s 271 7.684578 10 C s 275 -7.536493 10 C s 188 -7.171775 7 C s 43 7.108332 2 C s 101 -5.711668 4 C s 184 4.138162 7 C s 278 -4.080026 10 C pz 361 4.056857 13 C pz 130 3.723074 5 F s Vector 220 Occ=0.000000D+00 E= 1.477378D+00 MO Center= -1.8D-01, 3.8D-02, -1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.707476 10 C s 362 -7.650607 13 C s 97 4.784714 4 C s 358 3.876955 13 C s 184 -3.772708 7 C s 271 -3.634967 10 C s 101 3.561861 4 C s 130 -3.154143 5 F s 98 -3.077246 4 C px 159 -3.035384 6 F s Vector 221 Occ=0.000000D+00 E= 1.483386D+00 MO Center= -4.0D-01, 2.0D-02, -4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.589937 10 C s 101 5.340926 4 C s 188 -5.152248 7 C s 43 -3.723688 2 C s 184 -3.653486 7 C s 362 -3.144749 13 C s 271 3.046816 10 C s 333 -3.003321 12 F s 191 -2.921863 7 C pz 189 -2.828653 7 C px Vector 222 Occ=0.000000D+00 E= 1.496619D+00 MO Center= -1.5D-01, -1.6D-01, -2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.494428 4 C s 43 -9.433340 2 C s 358 5.450728 13 C s 97 -4.897425 4 C s 39 -4.386833 2 C s 271 4.229833 10 C s 188 -2.915563 7 C s 467 2.698034 17 H s 354 -2.631353 13 C s 273 -2.528639 10 C py Vector 223 Occ=0.000000D+00 E= 1.501246D+00 MO Center= 3.0D-01, 2.0D-02, -1.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.618112 10 C s 101 -14.434197 4 C s 362 -9.356737 13 C s 39 5.999102 2 C s 185 4.964070 7 C px 304 -4.758642 11 F s 184 -4.691280 7 C s 43 4.053375 2 C s 276 -3.961988 10 C px 188 3.798499 7 C s Vector 224 Occ=0.000000D+00 E= 1.512956D+00 MO Center= -4.1D-01, -4.7D-03, -6.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.066640 4 C s 358 12.879351 13 C s 39 9.430034 2 C s 43 -7.887015 2 C s 130 -4.632471 5 F s 35 -4.033341 2 C s 72 -3.839382 3 F s 271 -3.593966 10 C s 53 -3.479480 2 C dxx 354 -3.091844 13 C s Vector 225 Occ=0.000000D+00 E= 1.517939D+00 MO Center= -1.6D-01, -1.8D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.742916 13 C s 188 -5.582555 7 C s 43 5.198931 2 C s 101 -4.425719 4 C s 391 -3.972151 14 F s 359 3.491315 13 C px 217 2.881891 8 F s 184 2.747436 7 C s 445 2.679890 16 F s 360 -2.534857 13 C py Vector 226 Occ=0.000000D+00 E= 1.533734D+00 MO Center= 7.9D-02, -1.4D-01, -5.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.611924 10 C s 101 -12.934357 4 C s 271 7.198579 10 C s 43 5.061994 2 C s 362 -4.538871 13 C s 189 -4.371731 7 C px 39 3.488802 2 C s 130 3.357426 5 F s 273 -3.149168 10 C py 387 2.972212 14 F s Vector 227 Occ=0.000000D+00 E= 1.539354D+00 MO Center= -8.5D-02, 4.3D-01, -8.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.743611 4 C s 275 20.302511 10 C s 188 -14.579139 7 C s 43 -14.308530 2 C s 362 -11.372575 13 C s 97 -6.449805 4 C s 333 -6.352458 12 F s 184 6.211500 7 C s 358 -6.129727 13 C s 130 -4.802133 5 F s Vector 228 Occ=0.000000D+00 E= 1.548641D+00 MO Center= -1.4D-01, 2.1D-01, -3.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.783886 10 C s 358 9.947760 13 C s 362 -9.638505 13 C s 271 -7.416730 10 C s 188 -6.467717 7 C s 184 6.243759 7 C s 333 -3.861167 12 F s 97 3.818209 4 C s 39 -3.494567 2 C s 276 -3.509633 10 C px Vector 229 Occ=0.000000D+00 E= 1.557592D+00 MO Center= 3.6D-01, -4.4D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.258266 7 C s 362 -5.851790 13 C s 271 -5.331223 10 C s 43 -4.851384 2 C s 275 4.345686 10 C s 184 -3.940229 7 C s 97 -3.385886 4 C s 290 2.531884 10 C dzz 217 -2.472224 8 F s 40 2.244884 2 C px Vector 230 Occ=0.000000D+00 E= 1.580127D+00 MO Center= -2.9D-01, -3.9D-04, -4.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.902637 13 C s 101 -10.058096 4 C s 39 -9.727439 2 C s 271 8.054502 10 C s 97 -7.425981 4 C s 275 5.769494 10 C s 188 4.855194 7 C s 184 -4.601717 7 C s 354 -3.770415 13 C s 14 3.566202 1 F s Vector 231 Occ=0.000000D+00 E= 1.581484D+00 MO Center= -3.4D-01, 2.2D-01, -4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.076066 4 C s 39 -13.172357 2 C s 188 -10.623056 7 C s 43 -10.149473 2 C s 275 -8.266513 10 C s 362 6.141723 13 C s 333 5.086395 12 F s 99 3.409053 4 C py 35 2.949354 2 C s 130 2.934457 5 F s Vector 232 Occ=0.000000D+00 E= 1.588372D+00 MO Center= 3.7D-01, -4.9D-01, -5.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.726452 7 C s 246 -7.355634 9 F s 362 -7.159564 13 C s 43 -6.664491 2 C s 184 6.641988 7 C s 217 -6.674693 8 F s 271 5.886705 10 C s 187 -4.057123 7 C pz 333 -3.535238 12 F s 191 3.378357 7 C pz Vector 233 Occ=0.000000D+00 E= 1.607383D+00 MO Center= 3.4D-01, -1.6D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.236427 10 C s 97 9.875223 4 C s 358 -8.878059 13 C s 184 8.251609 7 C s 275 7.344045 10 C s 43 5.596825 2 C s 362 -5.574853 13 C s 188 -4.389056 7 C s 333 4.261968 12 F s 217 -3.871741 8 F s Vector 234 Occ=0.000000D+00 E= 1.617703D+00 MO Center= -4.2D-01, 7.3D-02, -2.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.513977 4 C s 358 -11.862873 13 C s 271 -11.320484 10 C s 184 10.757601 7 C s 43 -9.436192 2 C s 39 -7.640331 2 C s 97 7.401494 4 C s 275 -7.011715 10 C s 180 -4.211482 7 C s 103 3.788572 4 C py Vector 235 Occ=0.000000D+00 E= 1.623582D+00 MO Center= -1.6D-01, -2.5D-01, -7.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.486251 7 C s 97 -14.489643 4 C s 275 11.764000 10 C s 39 -7.841394 2 C s 188 -7.180247 7 C s 180 -5.771429 7 C s 246 -5.691473 9 F s 271 5.340019 10 C s 93 4.289752 4 C s 201 -4.307057 7 C dyy Vector 236 Occ=0.000000D+00 E= 1.634979D+00 MO Center= 6.6D-01, 6.6D-02, 8.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.658712 13 C s 271 -13.223397 10 C s 275 -9.953519 10 C s 97 9.281599 4 C s 184 7.349663 7 C s 101 6.768278 4 C s 43 -5.974105 2 C s 188 5.528703 7 C s 362 4.916691 13 C s 354 -3.979869 13 C s Vector 237 Occ=0.000000D+00 E= 1.661133D+00 MO Center= 1.8D-01, 8.3D-02, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.483849 7 C s 188 15.324977 7 C s 101 -14.147930 4 C s 358 -11.943679 13 C s 97 -10.935055 4 C s 39 -7.029120 2 C s 275 -6.902600 10 C s 43 6.238144 2 C s 180 -5.180581 7 C s 203 -4.120488 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670150D+00 MO Center= 5.3D-02, -2.7D-01, -4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.222854 7 C s 275 -10.477531 10 C s 271 -10.338547 10 C s 188 6.524306 7 C s 362 6.375152 13 C s 97 -6.338750 4 C s 358 -4.508014 13 C s 39 -4.002023 2 C s 99 3.674045 4 C py 155 3.234226 6 F s Vector 239 Occ=0.000000D+00 E= 1.693319D+00 MO Center= 1.6D-01, 1.7D-01, 1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.544906 4 C s 271 21.419103 10 C s 39 -19.060539 2 C s 358 -14.593971 13 C s 101 7.888991 4 C s 43 -6.669661 2 C s 93 -5.674891 4 C s 267 -5.549761 10 C s 304 -5.211537 11 F s 35 4.618705 2 C s Vector 240 Occ=0.000000D+00 E= 1.707302D+00 MO Center= -3.1D-01, -2.1D-01, -7.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.175772 13 C s 271 -13.613949 10 C s 39 -11.960708 2 C s 184 6.138340 7 C s 275 -5.396691 10 C s 186 4.791355 7 C py 99 4.463814 4 C py 362 3.827163 13 C s 213 3.758440 8 F s 188 3.703450 7 C s Vector 241 Occ=0.000000D+00 E= 1.750097D+00 MO Center= -1.9D-01, 1.1D-01, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -22.302979 4 C s 39 22.187434 2 C s 271 15.245822 10 C s 358 -9.867490 13 C s 275 -6.802010 10 C s 35 -6.728297 2 C s 101 6.429921 4 C s 93 5.845753 4 C s 53 -4.985545 2 C dxx 111 4.168786 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.771821D+00 MO Center= 9.8D-02, -9.6D-02, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.937303 7 C s 271 -15.277766 10 C s 358 11.573245 13 C s 188 -10.019723 7 C s 97 -8.608581 4 C s 180 -5.856682 7 C s 275 5.840455 10 C s 198 -4.091402 7 C dxx 267 4.100460 10 C s 203 -3.823404 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.796501D+00 MO Center= -1.8D-01, 2.4D-01, -3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.668529 4 C s 275 -4.066236 10 C s 242 -3.979258 9 F s 329 -3.014819 12 F s 39 2.995681 2 C s 159 -2.863439 6 F s 100 -2.533472 4 C pz 68 -2.500038 3 F s 304 2.446641 11 F s 155 -2.415633 6 F s Vector 244 Occ=0.000000D+00 E= 1.851487D+00 MO Center= -5.9D-01, 5.3D-02, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.485350 2 C s 271 5.656999 10 C s 184 3.734283 7 C s 358 3.663743 13 C s 97 3.290266 4 C s 126 -3.141065 5 F s 10 -3.085647 1 F s 445 -2.977214 16 F s 213 -2.747903 8 F s 387 -2.697998 14 F s Vector 245 Occ=0.000000D+00 E= 1.958086D+00 MO Center= -1.4D-02, -2.4D-01, 5.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.076567 7 C s 275 -4.705818 10 C s 97 -4.634231 4 C s 101 -4.523572 4 C s 39 3.327711 2 C s 358 -2.275290 13 C s 184 2.018116 7 C s 449 1.558197 16 F s 43 1.391695 2 C s 304 1.293545 11 F s Vector 246 Occ=0.000000D+00 E= 1.978879D+00 MO Center= 4.5D-01, -3.5D-01, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.524716 4 C s 39 -3.919042 2 C s 184 -3.830762 7 C s 275 3.324960 10 C s 271 2.926253 10 C s 362 -2.212441 13 C s 43 -1.598461 2 C s 185 1.384974 7 C px 449 -1.074220 16 F s 93 -1.054402 4 C s Vector 247 Occ=0.000000D+00 E= 1.991000D+00 MO Center= 3.4D-01, 1.1D-01, -3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.281929 2 C s 97 -3.530537 4 C s 188 -3.098737 7 C s 358 2.445637 13 C s 43 2.257820 2 C s 189 1.556099 7 C px 40 1.421173 2 C px 271 -1.379093 10 C s 35 -1.258363 2 C s 14 -1.195640 1 F s Vector 248 Occ=0.000000D+00 E= 2.003783D+00 MO Center= 2.5D-01, 1.2D-01, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.249900 10 C s 39 3.080874 2 C s 358 -2.834218 13 C s 188 -2.736101 7 C s 271 2.673273 10 C s 97 -2.553970 4 C s 101 2.344529 4 C s 184 -2.299902 7 C s 362 -2.049007 13 C s 273 -1.675061 10 C py Vector 249 Occ=0.000000D+00 E= 2.011388D+00 MO Center= -9.1D-02, -9.6D-02, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.181137 4 C s 275 -3.402912 10 C s 101 -2.991919 4 C s 43 2.510087 2 C s 188 2.483144 7 C s 271 2.423925 10 C s 184 -2.278918 7 C s 100 1.797261 4 C pz 126 -1.733434 5 F s 39 -1.528450 2 C s Vector 250 Occ=0.000000D+00 E= 2.031818D+00 MO Center= -4.2D-02, -6.6D-02, -5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.539638 4 C s 39 -2.293573 2 C s 187 -1.894862 7 C pz 358 1.541156 13 C s 185 -1.419651 7 C px 101 1.381270 4 C s 188 -1.354594 7 C s 274 -1.351678 10 C pz 98 -1.238277 4 C px 359 1.159386 13 C px Vector 251 Occ=0.000000D+00 E= 2.039902D+00 MO Center= 9.4D-01, -3.1D-01, 1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.000571 2 C s 101 -2.811620 4 C s 362 2.774454 13 C s 272 2.118792 10 C px 358 2.037707 13 C s 329 -2.005285 12 F s 273 1.974579 10 C py 275 -1.954616 10 C s 300 -1.919654 11 F s 360 -1.646476 13 C py Vector 252 Occ=0.000000D+00 E= 2.042422D+00 MO Center= 4.1D-01, -7.3D-02, 6.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.351948 7 C s 101 5.093080 4 C s 97 3.847153 4 C s 271 2.595912 10 C s 188 -2.576007 7 C s 275 -2.356513 10 C s 43 -2.191337 2 C s 358 -2.190519 13 C s 362 1.665480 13 C s 180 1.523389 7 C s Vector 253 Occ=0.000000D+00 E= 2.055853D+00 MO Center= -6.4D-02, 3.9D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.080938 7 C s 39 3.490726 2 C s 43 -2.930896 2 C s 362 -2.794268 13 C s 271 2.366740 10 C s 275 2.156891 10 C s 333 -1.736287 12 F s 217 -1.712473 8 F s 358 1.631983 13 C s 184 1.450775 7 C s Vector 254 Occ=0.000000D+00 E= 2.065086D+00 MO Center= 2.9D-01, -2.6D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.542204 4 C s 97 4.092648 4 C s 275 -3.381621 10 C s 358 3.080397 13 C s 43 -2.743551 2 C s 271 -2.122753 10 C s 191 1.510215 7 C pz 130 -1.498371 5 F s 188 1.504214 7 C s 274 -1.295861 10 C pz Vector 255 Occ=0.000000D+00 E= 2.071574D+00 MO Center= -5.5D-01, -3.8D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.784051 2 C s 358 4.429254 13 C s 362 -4.182923 13 C s 275 3.538503 10 C s 101 3.407801 4 C s 97 -3.149972 4 C s 184 -2.520057 7 C s 274 -1.953318 10 C pz 35 -1.726425 2 C s 365 1.231076 13 C pz Vector 256 Occ=0.000000D+00 E= 2.086547D+00 MO Center= 3.6D-01, 3.5D-01, 6.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.995287 4 C s 43 3.809745 2 C s 101 -3.712205 4 C s 358 -2.996206 13 C s 271 2.134751 10 C s 14 -1.843902 1 F s 159 1.741058 6 F s 242 1.618608 9 F s 130 1.588281 5 F s 99 1.481510 4 C py Vector 257 Occ=0.000000D+00 E= 2.095191D+00 MO Center= 2.5D-01, -3.4D-01, 6.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.522528 7 C s 39 -5.813033 2 C s 184 5.592786 7 C s 362 -2.129988 13 C s 358 -2.115257 13 C s 43 -2.009990 2 C s 35 1.816393 2 C s 246 -1.750458 9 F s 217 -1.410060 8 F s 14 1.384064 1 F s Vector 258 Occ=0.000000D+00 E= 2.102422D+00 MO Center= 2.6D-01, 1.4D-01, -1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.546373 10 C s 97 4.329427 4 C s 101 -3.781326 4 C s 271 -2.918705 10 C s 188 2.519405 7 C s 189 -2.287094 7 C px 185 2.010208 7 C px 362 -1.942195 13 C s 102 -1.789837 4 C px 358 1.722554 13 C s Vector 259 Occ=0.000000D+00 E= 2.114222D+00 MO Center= 7.7D-02, -8.5D-02, 1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.773247 7 C s 101 -4.104112 4 C s 97 -2.939002 4 C s 275 -2.430959 10 C s 39 -2.231585 2 C s 271 -1.761110 10 C s 35 1.262688 2 C s 102 -1.251974 4 C px 130 1.101641 5 F s 274 -1.062945 10 C pz Vector 260 Occ=0.000000D+00 E= 2.115755D+00 MO Center= -2.6D-01, 1.4D-01, 3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.515270 10 C s 275 5.508753 10 C s 188 -5.279048 7 C s 39 -3.699668 2 C s 101 3.114929 4 C s 184 2.779974 7 C s 333 -2.167893 12 F s 99 1.956757 4 C py 213 -1.894360 8 F s 98 -1.794433 4 C px Vector 261 Occ=0.000000D+00 E= 2.133588D+00 MO Center= -2.4D-01, -1.8D-01, -5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.227517 7 C s 97 -4.051132 4 C s 358 -3.719562 13 C s 101 2.892243 4 C s 180 -1.736761 7 C s 43 -1.649565 2 C s 246 -1.510351 9 F s 217 -1.480391 8 F s 300 1.408682 11 F s 360 -1.407363 13 C py Vector 262 Occ=0.000000D+00 E= 2.155524D+00 MO Center= 1.1D-01, 3.0D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.067842 13 C s 97 -5.818321 4 C s 184 -3.938448 7 C s 275 -2.715994 10 C s 354 -2.446334 13 C s 274 -2.318150 10 C pz 185 -2.277052 7 C px 362 2.055285 13 C s 100 -1.997189 4 C pz 39 -1.910327 2 C s Vector 263 Occ=0.000000D+00 E= 2.181241D+00 MO Center= -6.2D-01, 3.7D-01, -7.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.356361 7 C s 97 5.790542 4 C s 358 -5.662877 13 C s 188 -3.418962 7 C s 271 3.003806 10 C s 361 1.785613 13 C pz 274 1.765865 10 C pz 333 1.752374 12 F s 213 1.599470 8 F s 98 1.573146 4 C px Vector 264 Occ=0.000000D+00 E= 2.201380D+00 MO Center= 4.1D-01, -1.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.348832 10 C s 358 -4.920311 13 C s 39 4.129401 2 C s 97 -3.898844 4 C s 267 -2.919887 10 C s 333 -2.742869 12 F s 186 -2.709485 7 C py 329 -2.130403 12 F s 273 2.020390 10 C py 184 -2.007276 7 C s Vector 265 Occ=0.000000D+00 E= 2.220392D+00 MO Center= -6.9D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.175946 4 C s 39 -4.265336 2 C s 188 3.887082 7 C s 101 3.225885 4 C s 362 -3.052283 13 C s 43 -2.941230 2 C s 93 -2.076790 4 C s 130 -1.909014 5 F s 217 -1.880021 8 F s 35 1.711644 2 C s Vector 266 Occ=0.000000D+00 E= 2.236485D+00 MO Center= -3.3D-01, 5.6D-01, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.332471 10 C s 184 -4.570701 7 C s 39 -3.853984 2 C s 275 2.190549 10 C s 358 2.178636 13 C s 304 -2.149285 11 F s 101 1.841868 4 C s 42 -1.685007 2 C pz 267 -1.494777 10 C s 362 -1.498354 13 C s Vector 267 Occ=0.000000D+00 E= 2.284430D+00 MO Center= 8.6D-02, -3.8D-01, 1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.308758 7 C s 358 -6.590735 13 C s 101 5.605558 4 C s 271 4.842161 10 C s 43 -3.071457 2 C s 97 -2.973715 4 C s 180 -2.454071 7 C s 186 -2.354535 7 C py 213 -2.332470 8 F s 217 -2.000660 8 F s Vector 268 Occ=0.000000D+00 E= 2.287246D+00 MO Center= 5.8D-02, -3.3D-01, -5.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.351480 10 C s 184 11.256416 7 C s 275 4.723388 10 C s 188 -4.336399 7 C s 358 3.458068 13 C s 187 2.984061 7 C pz 180 -2.639704 7 C s 267 2.557451 10 C s 272 2.060016 10 C px 362 -1.926895 13 C s Vector 269 Occ=0.000000D+00 E= 2.314942D+00 MO Center= 2.4D-01, 7.9D-02, -2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.500479 10 C s 184 4.535820 7 C s 275 3.626905 10 C s 39 -3.231467 2 C s 358 3.157521 13 C s 242 -2.899646 9 F s 187 -2.617908 7 C pz 246 -2.411547 9 F s 186 2.302641 7 C py 362 -1.868614 13 C s Vector 270 Occ=0.000000D+00 E= 2.326613D+00 MO Center= -1.0D-01, -1.1D-01, -3.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.035820 7 C s 97 -3.600427 4 C s 39 -3.307671 2 C s 272 2.766613 10 C px 358 2.771145 13 C s 100 2.184310 4 C pz 304 -1.822971 11 F s 180 -1.686207 7 C s 273 -1.626407 10 C py 300 -1.555221 11 F s Vector 271 Occ=0.000000D+00 E= 2.341137D+00 MO Center= 6.2D-02, 2.0D-01, -5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.477232 4 C s 184 -10.190033 7 C s 188 6.958294 7 C s 101 -4.523701 4 C s 275 -4.032788 10 C s 93 -3.218711 4 C s 271 2.567734 10 C s 180 2.455413 7 C s 358 -2.305584 13 C s 186 -2.079258 7 C py Vector 272 Occ=0.000000D+00 E= 2.370548D+00 MO Center= 3.9D-01, -3.3D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.173786 10 C s 184 5.167932 7 C s 97 -4.069930 4 C s 358 -2.463750 13 C s 100 -2.231996 4 C pz 267 -1.816501 10 C s 101 -1.726503 4 C s 359 1.659773 13 C px 126 1.640075 5 F s 333 -1.615601 12 F s Vector 273 Occ=0.000000D+00 E= 2.410864D+00 MO Center= -2.3D-01, 2.2D-01, 2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.955368 7 C s 101 -2.530474 4 C s 271 2.159177 10 C s 275 -1.747366 10 C s 100 -1.244173 4 C pz 290 -1.135872 10 C dzz 329 -1.037501 12 F s 267 -0.998123 10 C s 41 -0.978799 2 C py 184 0.980096 7 C s Vector 274 Occ=0.000000D+00 E= 2.433864D+00 MO Center= 3.4D-02, 1.1D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.167156 10 C s 358 -5.745882 13 C s 184 -5.323534 7 C s 275 -2.741585 10 C s 272 -2.552347 10 C px 361 2.228889 13 C pz 186 -1.732884 7 C py 101 -1.720477 4 C s 329 -1.705453 12 F s 267 -1.637527 10 C s Vector 275 Occ=0.000000D+00 E= 2.440345D+00 MO Center= -3.0D-01, -2.4D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.505240 4 C s 184 3.183759 7 C s 271 2.754312 10 C s 43 -1.843655 2 C s 159 -1.818830 6 F s 101 1.677275 4 C s 213 -1.352559 8 F s 358 -1.354093 13 C s 100 -1.292086 4 C pz 155 -1.288512 6 F s Vector 276 Occ=0.000000D+00 E= 2.458999D+00 MO Center= -8.5D-01, 4.4D-01, -9.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.230039 10 C s 97 -2.608211 4 C s 188 2.252841 7 C s 187 -1.792205 7 C pz 184 -1.603094 7 C s 39 -1.501160 2 C s 273 -1.490098 10 C py 358 -1.353848 13 C s 185 -1.335532 7 C px 267 -1.111035 10 C s Vector 277 Occ=0.000000D+00 E= 2.504127D+00 MO Center= 1.1D-01, 1.8D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.834846 2 C s 358 2.806465 13 C s 271 -2.551863 10 C s 362 -2.353684 13 C s 184 -2.123592 7 C s 275 1.882752 10 C s 186 -1.619998 7 C py 274 -1.501083 10 C pz 101 1.457446 4 C s 278 1.116316 10 C pz Vector 278 Occ=0.000000D+00 E= 2.520718D+00 MO Center= 3.2D-01, -1.5D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.961420 7 C s 97 2.784013 4 C s 275 2.638973 10 C s 272 2.059697 10 C px 304 -2.029582 11 F s 43 -1.974997 2 C s 98 1.901939 4 C px 362 -1.647483 13 C s 358 1.549754 13 C s 39 -1.503389 2 C s Vector 279 Occ=0.000000D+00 E= 2.542995D+00 MO Center= -4.8D-01, 3.4D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.013902 7 C s 100 3.240600 4 C pz 358 -2.622407 13 C s 42 2.606489 2 C pz 126 -2.596124 5 F s 14 -2.440268 1 F s 273 -2.322645 10 C py 188 -2.271584 7 C s 43 2.015204 2 C s 159 2.016148 6 F s Vector 280 Occ=0.000000D+00 E= 2.556378D+00 MO Center= -4.6D-01, 4.0D-01, -5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.083212 4 C s 184 5.139316 7 C s 358 -4.595870 13 C s 43 -3.604805 2 C s 362 -3.407325 13 C s 275 3.168357 10 C s 271 2.999770 10 C s 97 2.912949 4 C s 217 -2.589649 8 F s 213 -1.989971 8 F s Vector 281 Occ=0.000000D+00 E= 2.569491D+00 MO Center= -8.5D-02, 4.0D-01, -9.2D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.814446 4 C s 275 2.679404 10 C s 362 -2.071456 13 C s 42 1.448023 2 C pz 43 -1.427358 2 C s 246 -1.342179 9 F s 14 -1.312365 1 F s 273 1.278886 10 C py 274 -1.277732 10 C pz 358 1.279281 13 C s Vector 282 Occ=0.000000D+00 E= 2.583790D+00 MO Center= 5.2D-01, -2.0D-01, 9.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.659941 7 C s 97 -5.553944 4 C s 271 4.307071 10 C s 360 3.006394 13 C py 387 2.711719 14 F s 272 -2.502588 10 C px 329 -2.434102 12 F s 361 2.308048 13 C pz 391 2.285563 14 F s 358 -2.224670 13 C s Vector 283 Occ=0.000000D+00 E= 2.607239D+00 MO Center= 4.5D-01, -2.7D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.279011 2 C s 359 4.186503 13 C px 416 -3.015047 15 F s 445 2.743167 16 F s 186 -2.355402 7 C py 449 2.253798 16 F s 184 -2.229778 7 C s 420 -2.193195 15 F s 275 2.138201 10 C s 362 -1.944993 13 C s Vector 284 Occ=0.000000D+00 E= 2.618883D+00 MO Center= 2.9D-01, -3.7D-01, 4.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.392939 7 C s 271 -4.052354 10 C s 275 -3.303793 10 C s 187 3.073315 7 C pz 358 -2.825083 13 C s 360 2.730253 13 C py 188 2.448143 7 C s 391 2.159289 14 F s 100 2.118701 4 C pz 180 -2.111678 7 C s Vector 285 Occ=0.000000D+00 E= 2.642803D+00 MO Center= 4.9D-01, -5.7D-02, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.999416 7 C s 39 -3.311619 2 C s 271 -2.937159 10 C s 273 2.708442 10 C py 300 2.508781 11 F s 329 -2.102562 12 F s 180 -2.075169 7 C s 359 1.881984 13 C px 449 1.640422 16 F s 304 1.566448 11 F s Vector 286 Occ=0.000000D+00 E= 2.659388D+00 MO Center= -5.3D-01, 2.1D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.903726 10 C s 100 3.774298 4 C pz 97 3.016531 4 C s 39 -2.971514 2 C s 126 -2.483875 5 F s 184 2.166301 7 C s 186 2.116222 7 C py 358 2.089502 13 C s 242 -1.962560 9 F s 43 -1.940781 2 C s Vector 287 Occ=0.000000D+00 E= 2.670984D+00 MO Center= 4.9D-01, -3.6D-01, -3.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.427659 4 C s 271 -7.256641 10 C s 93 -2.535155 4 C s 272 2.278184 10 C px 275 -2.257836 10 C s 101 2.200470 4 C s 267 2.011305 10 C s 416 -1.937628 15 F s 186 1.735215 7 C py 360 1.584209 13 C py Vector 288 Occ=0.000000D+00 E= 2.685515D+00 MO Center= -3.3D-02, -4.8D-02, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 4.090213 7 C py 213 3.188391 8 F s 39 -2.994835 2 C s 242 -2.330161 9 F s 184 2.131805 7 C s 271 -2.085111 10 C s 100 1.956188 4 C pz 217 1.929526 8 F s 35 1.803647 2 C s 201 -1.805302 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699769D+00 MO Center= -6.2D-01, -7.0D-02, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.114800 6 F s 100 2.783934 4 C pz 97 2.716032 4 C s 93 -2.358185 4 C s 184 -2.296080 7 C s 116 -2.039629 4 C dzz 186 -1.702881 7 C py 98 1.634704 4 C px 99 1.450731 4 C py 101 1.454812 4 C s Vector 290 Occ=0.000000D+00 E= 2.722666D+00 MO Center= 3.2D-01, -5.0D-02, -3.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.243132 7 C s 97 -4.116858 4 C s 188 -3.283134 7 C s 358 -2.996410 13 C s 362 2.346729 13 C s 361 2.208570 13 C pz 273 -2.159919 10 C py 300 -1.872969 11 F s 329 1.817094 12 F s 187 1.768919 7 C pz Vector 291 Occ=0.000000D+00 E= 2.735178D+00 MO Center= 2.1D-01, 7.4D-02, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.733838 7 C s 271 -5.581487 10 C s 187 2.941037 7 C pz 97 -2.833336 4 C s 188 -2.774947 7 C s 273 2.380835 10 C py 180 -2.300513 7 C s 126 -2.182996 5 F s 242 2.109101 9 F s 288 2.040498 10 C dyy Vector 292 Occ=0.000000D+00 E= 2.792330D+00 MO Center= -5.8D-01, 3.8D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.759910 4 C s 39 -5.866308 2 C s 101 -4.915806 4 C s 184 -4.309320 7 C s 185 2.801042 7 C px 99 2.527923 4 C py 466 2.476999 17 H s 43 2.239536 2 C s 275 2.224139 10 C s 41 1.903201 2 C py Vector 293 Occ=0.000000D+00 E= 2.817174D+00 MO Center= -5.3D-01, 4.5D-01, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.020934 10 C s 101 5.366537 4 C s 39 5.154454 2 C s 358 -5.132393 13 C s 275 -4.306355 10 C s 267 -2.968360 10 C s 466 -2.842006 17 H s 272 -2.623781 10 C px 43 -2.421888 2 C s 97 -2.368226 4 C s Vector 294 Occ=0.000000D+00 E= 2.827380D+00 MO Center= -7.5D-01, 1.9D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.946550 10 C s 101 3.083629 4 C s 39 2.917013 2 C s 466 -2.427728 17 H s 57 1.954838 2 C dyz 187 -1.961173 7 C pz 43 -1.796736 2 C s 242 -1.719643 9 F s 274 -1.671258 10 C pz 202 -1.658660 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.909099D+00 MO Center= 8.2D-02, -1.1D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.624495 10 C s 271 -5.095213 10 C s 358 4.481876 13 C s 362 -2.982767 13 C s 184 2.564135 7 C s 354 -2.478707 13 C s 185 2.385271 7 C px 466 -2.236145 17 H s 101 -2.179195 4 C s 97 2.112650 4 C s Vector 296 Occ=0.000000D+00 E= 2.939857D+00 MO Center= 1.4D-01, 1.3D-01, -8.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.636269 9 F s 286 2.352831 10 C dxy 466 -2.277922 17 H s 271 -2.016867 10 C s 43 1.998222 2 C s 186 -1.755555 7 C py 187 1.622772 7 C pz 416 1.614067 15 F s 203 -1.512947 7 C dzz 373 -1.393041 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.983437D+00 MO Center= -1.4D+00, 4.9D-01, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.654116 4 C s 101 3.323152 4 C s 275 -3.165001 10 C s 40 -2.579424 2 C px 466 -2.589171 17 H s 43 -2.542391 2 C s 39 -2.154735 2 C s 358 -2.062498 13 C s 362 1.968310 13 C s 116 -1.615317 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999067D+00 MO Center= -6.9D-01, -5.9D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.927986 4 C s 39 -3.479317 2 C s 184 -3.204307 7 C s 99 2.592281 4 C py 112 -2.518053 4 C dxy 213 -2.155151 8 F s 199 -2.085761 7 C dxy 186 -2.003813 7 C py 273 -1.714442 10 C py 329 1.636155 12 F s Vector 299 Occ=0.000000D+00 E= 3.049828D+00 MO Center= -3.1D-02, -2.1D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.317558 7 C s 271 -3.657428 10 C s 186 2.375580 7 C py 272 2.347146 10 C px 113 2.270247 4 C dxz 187 2.185832 7 C pz 200 1.965318 7 C dxz 100 -1.768820 4 C pz 180 -1.770585 7 C s 300 -1.704937 11 F s Vector 300 Occ=0.000000D+00 E= 3.109501D+00 MO Center= 2.5D-01, -9.1D-02, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.108527 7 C s 97 3.069592 4 C s 188 2.812938 7 C s 43 -2.521645 2 C s 274 -2.057561 10 C pz 213 -1.957665 8 F s 362 -1.862821 13 C s 201 1.575594 7 C dyy 98 1.556272 4 C px 358 1.530539 13 C s Vector 301 Occ=0.000000D+00 E= 3.131366D+00 MO Center= 2.4D-01, -9.3D-02, 8.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.537353 7 C s 39 3.137358 2 C s 188 -2.373453 7 C s 271 -2.357410 10 C s 373 1.973661 13 C dxy 287 -1.961767 10 C dxz 272 1.813611 10 C px 275 1.587534 10 C s 300 -1.590662 11 F s 97 -1.496728 4 C s Vector 302 Occ=0.000000D+00 E= 3.147476D+00 MO Center= 6.1D-01, -1.9D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.051961 12 F s 273 1.945278 10 C py 376 -1.893267 13 C dyz 288 1.597892 10 C dyy 362 1.389742 13 C s 289 -1.281503 10 C dyz 372 1.180042 13 C dxx 333 -1.157107 12 F s 43 -1.133767 2 C s 100 1.120768 4 C pz Vector 303 Occ=0.000000D+00 E= 3.239648D+00 MO Center= 7.1D-04, -6.2D-02, 7.1D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.276452 10 C s 188 2.521718 7 C s 329 2.078662 12 F s 126 -1.923837 5 F s 416 1.923904 15 F s 445 1.783607 16 F s 185 -1.752471 7 C px 99 -1.597022 4 C py 155 -1.568888 6 F s 267 -1.562227 10 C s Vector 304 Occ=0.000000D+00 E= 3.309043D+00 MO Center= -5.2D-01, 7.3D-02, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.820087 7 C s 242 -2.067112 9 F s 39 1.966339 2 C s 101 -1.881652 4 C s 97 1.765453 4 C s 275 -1.683035 10 C s 466 1.444667 17 H s 184 -1.347733 7 C s 99 -1.234209 4 C py 186 1.207162 7 C py Vector 305 Occ=0.000000D+00 E= 3.331771D+00 MO Center= -8.8D-02, -4.9D-02, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.167735 11 F s 155 1.140214 6 F s 100 0.981448 4 C pz 272 -0.941716 10 C px 112 -0.895223 4 C dxy 159 0.861272 6 F s 35 -0.815186 2 C s 99 0.809701 4 C py 113 -0.767730 4 C dxz 304 0.732587 11 F s Vector 306 Occ=0.000000D+00 E= 3.349323D+00 MO Center= -1.2D+00, 5.7D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.108083 2 C dyz 38 1.593941 2 C pz 100 1.566750 4 C pz 68 1.500021 3 F s 55 1.310508 2 C dxz 42 1.282324 2 C pz 155 1.204756 6 F s 10 -1.065631 1 F s 188 -1.068484 7 C s 362 1.063916 13 C s Vector 307 Occ=0.000000D+00 E= 3.364325D+00 MO Center= -4.7D-02, 1.1D-01, -9.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.581664 7 C s 101 -2.566467 4 C s 39 2.259757 2 C s 185 1.374632 7 C px 387 -1.345943 14 F s 41 -1.339238 2 C py 213 -1.303383 8 F s 300 -1.305152 11 F s 10 1.223075 1 F s 98 1.215266 4 C px Vector 308 Occ=0.000000D+00 E= 3.385729D+00 MO Center= 1.1D-01, 1.9D-01, 2.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.357810 4 C s 188 2.339693 7 C s 39 2.291775 2 C s 300 -1.817743 11 F s 272 1.630919 10 C px 466 1.339600 17 H s 41 -1.264075 2 C py 360 1.242432 13 C py 275 1.206488 10 C s 155 1.110186 6 F s Vector 309 Occ=0.000000D+00 E= 3.405872D+00 MO Center= 4.6D-02, -7.8D-02, 5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.369647 10 C s 184 2.157455 7 C s 271 -2.046324 10 C s 359 -1.855506 13 C px 416 1.803620 15 F s 374 -1.492091 13 C dxz 272 1.408835 10 C px 187 1.339440 7 C pz 186 1.262366 7 C py 466 1.142902 17 H s Vector 310 Occ=0.000000D+00 E= 3.427721D+00 MO Center= 1.4D-01, -4.5D-02, 3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.646973 4 C s 358 2.552148 13 C s 39 -2.045551 2 C s 466 -1.977349 17 H s 242 -1.620888 9 F s 35 1.563957 2 C s 374 -1.570903 13 C dxz 387 -1.553350 14 F s 361 -1.515154 13 C pz 275 1.439185 10 C s Vector 311 Occ=0.000000D+00 E= 3.457506D+00 MO Center= -6.9D-02, -9.1D-03, 4.7D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.633038 4 C s 126 -1.712888 5 F s 274 -1.597082 10 C pz 213 -1.576818 8 F s 98 -1.548949 4 C px 116 1.440243 4 C dzz 329 -1.426447 12 F s 155 -1.345614 6 F s 300 -1.329423 11 F s 376 -1.311243 13 C dyz Vector 312 Occ=0.000000D+00 E= 3.462337D+00 MO Center= -1.3D+00, 6.6D-01, -6.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.704547 7 C s 466 -2.495048 17 H s 97 1.771667 4 C s 43 -1.672053 2 C s 40 -1.637616 2 C px 41 -1.636151 2 C py 98 1.618738 4 C px 55 1.328217 2 C dxz 14 1.207044 1 F s 56 1.179185 2 C dyy Vector 313 Occ=0.000000D+00 E= 3.466221D+00 MO Center= -6.0D-01, 4.1D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.553638 13 C s 55 1.904625 2 C dxz 275 1.579222 10 C s 100 -1.500554 4 C pz 42 1.473215 2 C pz 376 1.447718 13 C dyz 445 -1.306970 16 F s 155 -1.194569 6 F s 184 1.165712 7 C s 93 1.121560 4 C s Vector 314 Occ=0.000000D+00 E= 3.482086D+00 MO Center= -5.2D-02, 3.1D-02, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.253830 10 C s 373 2.534553 13 C dxy 445 2.234278 16 F s 101 -2.210585 4 C s 155 1.954269 6 F s 115 -1.565756 4 C dyz 360 -1.533830 13 C py 41 -1.402230 2 C py 93 -1.365603 4 C s 359 1.350164 13 C px Vector 315 Occ=0.000000D+00 E= 3.521119D+00 MO Center= 1.4D-01, -2.8D-02, 5.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.246022 7 C s 101 -3.859441 4 C s 376 -2.492746 13 C dyz 273 -1.767819 10 C py 358 1.714130 13 C s 113 1.695379 4 C dxz 100 -1.672047 4 C pz 300 -1.585391 11 F s 184 1.470056 7 C s 272 1.251114 10 C px Vector 316 Occ=0.000000D+00 E= 3.534694D+00 MO Center= 4.9D-01, -2.3D-01, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.430638 13 C dxz 361 2.014119 13 C pz 362 2.007638 13 C s 275 -1.848478 10 C s 376 1.678538 13 C dyz 267 1.613245 10 C s 360 -1.550093 13 C py 290 1.377903 10 C dzz 274 1.298298 10 C pz 271 -1.240699 10 C s Vector 317 Occ=0.000000D+00 E= 3.560356D+00 MO Center= 3.8D-01, -1.4D-01, 6.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.969582 7 C s 358 4.720936 13 C s 275 -4.356617 10 C s 361 -4.276211 13 C pz 274 -3.491942 10 C pz 271 -3.115328 10 C s 101 -2.030645 4 C s 272 1.955480 10 C px 287 1.776499 10 C dxz 99 1.762496 4 C py Vector 318 Occ=0.000000D+00 E= 3.573725D+00 MO Center= -1.1D+00, 5.2D-01, -7.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.147090 4 C s 188 -5.613210 7 C s 99 3.408447 4 C py 54 2.937913 2 C dxy 39 -2.480928 2 C s 41 2.466689 2 C py 275 2.380092 10 C s 43 -2.091496 2 C s 187 -1.451033 7 C pz 114 1.311962 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.615716D+00 MO Center= -1.2D-01, -7.8D-02, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.550144 10 C s 185 -3.148924 7 C px 98 -2.667903 4 C px 187 -2.656666 7 C pz 272 -2.390453 10 C px 97 -1.933201 4 C s 111 -1.770223 4 C dxx 275 1.731047 10 C s 100 -1.715609 4 C pz 181 -1.504894 7 C px Vector 320 Occ=0.000000D+00 E= 3.632902D+00 MO Center= 1.2D-01, -2.1D-01, -4.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.730485 2 C s 188 2.470109 7 C s 185 1.693177 7 C px 272 1.679527 10 C px 273 -1.623908 10 C py 112 -1.581571 4 C dxy 329 1.519896 12 F s 43 -1.488550 2 C s 274 1.448564 10 C pz 200 -1.437097 7 C dxz Vector 321 Occ=0.000000D+00 E= 3.660023D+00 MO Center= -1.1D-01, -1.1D-01, -3.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.035231 4 C s 184 -4.503248 7 C s 43 -4.075083 2 C s 98 3.436337 4 C px 188 -2.743583 7 C s 274 -2.639654 10 C pz 186 -2.463248 7 C py 112 2.327146 4 C dxy 287 2.307736 10 C dxz 187 -2.227114 7 C pz Vector 322 Occ=0.000000D+00 E= 3.672884D+00 MO Center= -6.0D-01, 4.0D-01, -4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.621298 2 C s 40 2.876736 2 C px 184 -2.621130 7 C s 101 2.371239 4 C s 466 2.278868 17 H s 36 1.939284 2 C px 68 -1.900380 3 F s 329 1.889493 12 F s 10 -1.689458 1 F s 99 -1.651204 4 C py Vector 323 Occ=0.000000D+00 E= 3.679915D+00 MO Center= -3.4D-01, -4.9D-02, -6.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.409323 7 C s 115 -2.069002 4 C dyz 126 -1.806846 5 F s 274 1.712705 10 C pz 187 1.586299 7 C pz 466 1.543967 17 H s 10 -1.497816 1 F s 287 -1.364430 10 C dxz 289 -1.346006 10 C dyz 272 1.246530 10 C px Vector 324 Occ=0.000000D+00 E= 3.696088D+00 MO Center= 3.6D-01, -8.2D-02, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.879453 10 C dyz 97 2.788798 4 C s 271 -2.532900 10 C s 185 2.264046 7 C px 115 -1.819203 4 C dyz 98 1.748068 4 C px 287 -1.716995 10 C dxz 198 -1.513322 7 C dxx 113 1.384753 4 C dxz 100 1.328140 4 C pz Vector 325 Occ=0.000000D+00 E= 3.702609D+00 MO Center= -2.5D-01, 4.2D-02, -3.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.504610 4 C s 275 -5.090820 10 C s 43 -3.029760 2 C s 112 2.694164 4 C dxy 186 -2.101090 7 C py 115 1.968783 4 C dyz 286 -1.752509 10 C dxy 68 -1.604413 3 F s 362 1.606646 13 C s 185 -1.418312 7 C px Vector 326 Occ=0.000000D+00 E= 3.721402D+00 MO Center= -2.6D-01, -6.6D-02, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.455118 7 C s 113 -3.674999 4 C dxz 184 3.255201 7 C s 202 2.416106 7 C dyz 200 -1.941657 7 C dxz 289 1.613864 10 C dyz 187 1.530227 7 C pz 126 -1.427085 5 F s 286 1.393460 10 C dxy 203 -1.317278 7 C dzz Vector 327 Occ=0.000000D+00 E= 3.791016D+00 MO Center= 1.8D-01, -1.6D-01, -3.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.554511 7 C s 275 -5.412475 10 C s 199 -2.946382 7 C dxy 198 -2.512782 7 C dxx 290 2.248224 10 C dzz 300 -2.256124 11 F s 112 -2.228854 4 C dxy 329 1.968164 12 F s 273 -1.862000 10 C py 115 1.844972 4 C dyz Vector 328 Occ=0.000000D+00 E= 3.827133D+00 MO Center= -5.0D-02, -6.3D-02, -5.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.919251 8 F s 242 -3.895261 9 F s 186 3.057960 7 C py 200 -2.658604 7 C dxz 101 -2.246412 4 C s 466 2.226406 17 H s 182 2.108702 7 C py 188 2.046750 7 C s 115 1.949885 4 C dyz 201 -1.934313 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.887328D+00 MO Center= -1.2D-01, 3.1D-03, -4.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.711454 2 C s 466 2.369706 17 H s 40 2.183439 2 C px 358 -2.087006 13 C s 242 1.971155 9 F s 99 -1.756446 4 C py 185 -1.748002 7 C px 274 1.731307 10 C pz 36 1.688070 2 C px 329 -1.694421 12 F s Vector 330 Occ=0.000000D+00 E= 3.948342D+00 MO Center= -6.0D-01, 2.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.327620 13 C s 275 -3.045689 10 C s 188 -3.029265 7 C s 43 2.849182 2 C s 416 2.635311 15 F s 155 2.462356 6 F s 445 -2.447836 16 F s 466 2.449512 17 H s 359 -2.272727 13 C px 126 -2.151030 5 F s Vector 331 Occ=0.000000D+00 E= 4.001136D+00 MO Center= -1.2D+00, 1.1D+00, -8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.173553 3 F s 10 -3.916018 1 F s 275 -3.514434 10 C s 14 2.494031 1 F s 72 -2.404673 3 F s 362 2.238279 13 C s 329 -2.106626 12 F s 387 -2.011158 14 F s 184 -1.989067 7 C s 155 -1.853225 6 F s Vector 332 Occ=0.000000D+00 E= 4.035348D+00 MO Center= 9.7D-01, -2.5D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.307521 15 F s 387 -5.524511 14 F s 300 3.459365 11 F s 271 -3.022178 10 C s 101 2.781386 4 C s 360 -2.102356 13 C py 389 -1.912033 14 F py 356 -1.771535 13 C py 433 -1.702459 15 F dyy 10 1.685150 1 F s Vector 333 Occ=0.000000D+00 E= 4.047602D+00 MO Center= -7.3D-01, 2.3D-01, 5.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 5.139846 16 F s 387 -4.203675 14 F s 416 -2.821095 15 F s 68 -2.671011 3 F s 275 2.566313 10 C s 101 2.551803 4 C s 358 2.320798 13 C s 271 -2.193091 10 C s 42 -2.007840 2 C pz 184 1.836716 7 C s Vector 334 Occ=0.000000D+00 E= 4.050031D+00 MO Center= -1.5D+00, 6.1D-01, -3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 -3.681757 16 F s 10 3.527837 1 F s 42 -2.903776 2 C pz 387 2.607034 14 F s 271 -1.558694 10 C s 97 1.523198 4 C s 68 -1.512759 3 F s 416 1.400920 15 F s 72 -1.325260 3 F s 39 -1.291264 2 C s Vector 335 Occ=0.000000D+00 E= 4.095819D+00 MO Center= -6.4D-01, -2.2D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.110019 10 C s 155 4.961253 6 F s 213 4.015513 8 F s 362 3.687975 13 C s 97 -3.399261 4 C s 126 -3.109623 5 F s 242 -2.868475 9 F s 188 2.729047 7 C s 329 -2.589105 12 F s 68 -2.447240 3 F s Vector 336 Occ=0.000000D+00 E= 4.122220D+00 MO Center= -3.8D-01, 3.5D-01, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.347078 4 C s 188 -5.832802 7 C s 275 4.591021 10 C s 242 -4.504758 9 F s 43 -4.051376 2 C s 126 4.035731 5 F s 10 -3.222697 1 F s 68 -3.158744 3 F s 97 -3.064362 4 C s 329 2.981903 12 F s Vector 337 Occ=0.000000D+00 E= 4.129042D+00 MO Center= -1.5D+00, 4.8D-01, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.129431 2 C s 184 3.621643 7 C s 97 -2.010456 4 C s 199 -1.850985 7 C dxy 155 -1.651808 6 F s 101 1.625035 4 C s 35 -1.613506 2 C s 53 -1.602766 2 C dxx 387 -1.603241 14 F s 112 -1.475371 4 C dxy Vector 338 Occ=0.000000D+00 E= 4.147757D+00 MO Center= 7.8D-01, -2.1D-01, 7.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.731686 11 F s 188 4.612843 7 C s 416 4.103195 15 F s 358 -4.031617 13 C s 275 -4.009924 10 C s 271 3.449182 10 C s 213 3.063882 8 F s 445 2.774565 16 F s 155 -2.539531 6 F s 362 2.447822 13 C s Vector 339 Occ=0.000000D+00 E= 4.198541D+00 MO Center= 2.6D-01, -2.5D-01, -7.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.421387 4 C s 300 -5.849042 11 F s 155 5.476841 6 F s 387 -3.985371 14 F s 275 -3.433817 10 C s 329 2.783921 12 F s 68 2.588154 3 F s 272 2.359524 10 C px 100 2.254382 4 C pz 43 -2.067344 2 C s Vector 340 Occ=0.000000D+00 E= 4.221448D+00 MO Center= 3.8D-01, -2.9D-01, 3.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.529877 8 F s 242 -4.125871 9 F s 358 4.053950 13 C s 445 -3.594404 16 F s 97 2.973272 4 C s 387 -2.904513 14 F s 43 2.732213 2 C s 155 -2.613920 6 F s 10 2.414387 1 F s 362 -2.008753 13 C s Vector 341 Occ=0.000000D+00 E= 4.245759D+00 MO Center= 3.8D-01, 3.4D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.164099 10 C s 329 -4.783743 12 F s 68 -4.228797 3 F s 39 3.783903 2 C s 10 -3.757314 1 F s 300 -3.528862 11 F s 213 -2.975830 8 F s 362 2.776876 13 C s 155 -2.560344 6 F s 275 -2.435738 10 C s Vector 342 Occ=0.000000D+00 E= 4.276310D+00 MO Center= 2.8D-01, -1.1D-01, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.052297 7 C s 445 3.528205 16 F s 101 -3.457242 4 C s 213 -2.924533 8 F s 188 2.468474 7 C s 275 -2.449715 10 C s 362 2.436211 13 C s 387 2.332069 14 F s 97 -2.016186 4 C s 43 1.784288 2 C s Vector 343 Occ=0.000000D+00 E= 4.289891D+00 MO Center= -3.7D-02, -2.8D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.889889 4 C s 184 -4.264940 7 C s 97 3.017896 4 C s 329 3.007137 12 F s 43 -2.924486 2 C s 188 -2.712833 7 C s 271 -1.957155 10 C s 126 -1.833805 5 F s 10 -1.784837 1 F s 242 1.771697 9 F s Vector 344 Occ=0.000000D+00 E= 4.308100D+00 MO Center= -3.9D-01, -4.2D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.131826 4 C s 126 7.217052 5 F s 97 -6.193957 4 C s 329 -4.550522 12 F s 271 4.442605 10 C s 43 -4.216577 2 C s 155 3.778374 6 F s 213 3.684473 8 F s 184 -3.624173 7 C s 275 -2.253489 10 C s Vector 345 Occ=0.000000D+00 E= 4.324412D+00 MO Center= 3.3D-01, 4.2D-01, -4.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.876093 10 C s 184 -6.305504 7 C s 242 5.817840 9 F s 362 -3.807519 13 C s 188 3.145860 7 C s 43 -2.981684 2 C s 329 2.952202 12 F s 300 2.588726 11 F s 213 2.020215 8 F s 68 -1.844444 3 F s Vector 346 Occ=0.000000D+00 E= 4.326061D+00 MO Center= -3.8D-01, 4.2D-02, 4.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.817002 7 C s 275 -10.754864 10 C s 101 -5.600920 4 C s 184 -4.952616 7 C s 242 3.396899 9 F s 10 -3.299589 1 F s 445 -3.217596 16 F s 362 2.898584 13 C s 191 2.317828 7 C pz 213 2.214386 8 F s Vector 347 Occ=0.000000D+00 E= 4.361271D+00 MO Center= -2.2D-01, -6.2D-02, -5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.347619 4 C s 275 -10.823636 10 C s 43 -7.998265 2 C s 362 7.941188 13 C s 188 -6.894732 7 C s 300 -3.424804 11 F s 155 3.344522 6 F s 126 3.087186 5 F s 103 2.898357 4 C py 159 -2.601225 6 F s Vector 348 Occ=0.000000D+00 E= 4.370946D+00 MO Center= 8.1D-01, -7.0D-01, -5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.665025 7 C s 275 -16.150250 10 C s 101 -7.499264 4 C s 213 4.606295 8 F s 362 3.323802 13 C s 191 3.265833 7 C pz 217 -3.239117 8 F s 242 2.910793 9 F s 246 -2.381138 9 F s 276 2.324713 10 C px Vector 349 Occ=0.000000D+00 E= 4.379059D+00 MO Center= 3.4D-01, -1.3D-01, 2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.552001 13 C s 188 -3.966675 7 C s 213 3.180545 8 F s 242 -3.142779 9 F s 184 -2.726173 7 C s 445 2.632144 16 F s 97 2.426465 4 C s 449 -2.398577 16 F s 271 -2.227412 10 C s 300 2.165902 11 F s Vector 350 Occ=0.000000D+00 E= 4.403462D+00 MO Center= -6.2D-02, -5.9D-02, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.525800 10 C s 362 -5.111138 13 C s 188 3.921924 7 C s 242 -3.322260 9 F s 43 -3.145941 2 C s 358 -2.926968 13 C s 97 2.785695 4 C s 184 2.587702 7 C s 217 -2.448323 8 F s 126 -2.154788 5 F s Vector 351 Occ=0.000000D+00 E= 4.421991D+00 MO Center= -2.0D-01, 3.3D-01, -9.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.412852 4 C s 275 -7.068216 10 C s 43 -5.233645 2 C s 97 3.659862 4 C s 329 -3.628472 12 F s 362 2.595586 13 C s 213 -2.508783 8 F s 39 -2.332053 2 C s 126 2.046048 5 F s 333 1.980482 12 F s Vector 352 Occ=0.000000D+00 E= 4.429950D+00 MO Center= -4.1D-01, 6.0D-02, 3.2D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.914268 4 C s 275 6.237917 10 C s 126 5.389752 5 F s 43 -5.155679 2 C s 362 -4.618246 13 C s 329 4.384762 12 F s 130 -3.817758 5 F s 333 -3.611218 12 F s 184 -2.791012 7 C s 242 2.272964 9 F s Vector 353 Occ=0.000000D+00 E= 4.475352D+00 MO Center= -2.8D-01, 1.3D-02, -6.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.074682 2 C s 97 2.012884 4 C s 184 -1.972391 7 C s 213 1.923321 8 F s 358 -1.792519 13 C s 101 -1.773670 4 C s 181 -1.657777 7 C px 39 1.631357 2 C s 94 -1.557383 4 C px 362 -1.470506 13 C s Vector 354 Occ=0.000000D+00 E= 4.860108D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.546958 4 C s 43 -5.650540 2 C s 188 -2.213672 7 C s 184 1.589605 7 C s 275 -1.533632 10 C s 36 -1.420091 2 C px 103 1.391024 4 C py 467 1.344262 17 H s 469 -1.207988 17 H px 97 -1.068048 4 C s Vector 355 Occ=0.000000D+00 E= 6.286633D+00 MO Center= 1.2D+00, -6.9D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.756047 7 C s 101 -2.971052 4 C s 278 1.823434 10 C pz 43 1.667890 2 C s 362 -1.665813 13 C s 271 1.010670 10 C s 190 0.939651 7 C py 275 -0.914292 10 C s 384 0.795246 14 F px 103 -0.777567 4 C py Vector 356 Occ=0.000000D+00 E= 6.316554D+00 MO Center= 3.5D-01, 1.9D-01, 9.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.980065 4 C s 97 1.614104 4 C s 43 -1.373767 2 C s 275 -1.364559 10 C s 414 0.953831 15 F py 410 -0.763990 15 F py 418 -0.673385 15 F py 189 0.606456 7 C px 39 -0.570747 2 C s 443 -0.541181 16 F py Vector 357 Occ=0.000000D+00 E= 6.322735D+00 MO Center= 2.4D-01, 1.9D-01, -4.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.993847 13 C s 275 -0.817318 10 C s 189 -0.745734 7 C px 101 -0.716034 4 C s 186 0.670691 7 C py 242 -0.672234 9 F s 65 0.657733 3 F px 273 -0.657863 10 C py 213 0.653618 8 F s 43 0.597489 2 C s Vector 358 Occ=0.000000D+00 E= 6.328675D+00 MO Center= -3.1D-01, 5.4D-01, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.670496 7 C s 43 -2.907105 2 C s 39 -2.618727 2 C s 362 -1.080957 13 C s 102 -1.067120 4 C px 103 1.037454 4 C py 14 0.860644 1 F s 35 0.767886 2 C s 45 0.719945 2 C py 278 0.708379 10 C pz Vector 359 Occ=0.000000D+00 E= 6.338156D+00 MO Center= -8.1D-02, -3.4D-01, 9.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.566673 7 C s 362 1.552725 13 C s 43 1.522414 2 C s 275 -1.235075 10 C s 184 1.106756 7 C s 97 1.022134 4 C s 360 0.925136 13 C py 101 -0.880728 4 C s 39 -0.862208 2 C s 391 0.743639 14 F s Vector 360 Occ=0.000000D+00 E= 6.344792D+00 MO Center= 4.5D-02, 3.6D-01, 3.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.952621 7 C s 39 -2.524061 2 C s 101 -2.337024 4 C s 275 -2.260347 10 C s 43 -1.491256 2 C s 102 -1.385591 4 C px 97 0.920901 4 C s 278 0.851267 10 C pz 276 0.696282 10 C px 35 0.688516 2 C s Vector 361 Occ=0.000000D+00 E= 6.353175D+00 MO Center= 1.0D-01, 4.5D-02, 9.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.237807 10 C s 362 -3.355076 13 C s 101 2.653577 4 C s 188 -2.341394 7 C s 358 -2.252912 13 C s 43 -1.633486 2 C s 184 1.557738 7 C s 449 1.022008 16 F s 39 -0.976325 2 C s 365 0.942250 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367171D+00 MO Center= -8.5D-01, -2.4D-01, -1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.615193 10 C s 101 -2.923441 4 C s 189 -2.606010 7 C px 278 -1.679128 10 C pz 97 1.577086 4 C s 191 -1.517382 7 C pz 39 -1.316084 2 C s 188 -1.288943 7 C s 102 -1.190904 4 C px 43 -1.102744 2 C s Vector 363 Occ=0.000000D+00 E= 6.385233D+00 MO Center= -7.2D-02, 5.6D-02, 3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.723928 4 C s 188 -3.694027 7 C s 102 1.487964 4 C px 97 -1.345470 4 C s 358 1.350403 13 C s 189 1.304781 7 C px 43 -1.264620 2 C s 184 1.038787 7 C s 362 -0.983105 13 C s 449 -0.945139 16 F s Vector 364 Occ=0.000000D+00 E= 6.392743D+00 MO Center= 6.3D-01, -2.4D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.372198 10 C s 362 -2.504016 13 C s 188 -1.967415 7 C s 358 -1.457840 13 C s 359 -0.834781 13 C px 391 0.837642 14 F s 101 -0.823779 4 C s 39 0.791637 2 C s 97 -0.779663 4 C s 191 -0.762629 7 C pz Vector 365 Occ=0.000000D+00 E= 6.404067D+00 MO Center= 1.0D-01, 1.1D-01, 4.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.224844 4 C s 188 -1.870225 7 C s 189 1.540455 7 C px 275 -1.342842 10 C s 360 -0.952918 13 C py 102 0.946624 4 C px 358 -0.930485 13 C s 271 -0.868104 10 C s 449 0.789276 16 F s 14 -0.774843 1 F s Vector 366 Occ=0.000000D+00 E= 6.405215D+00 MO Center= 3.3D-01, 6.0D-01, 7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.317030 4 C s 39 1.470748 2 C s 188 -1.241734 7 C s 97 -0.937412 4 C s 272 -0.778559 10 C px 304 0.780705 11 F s 43 -0.769142 2 C s 326 -0.703875 12 F px 103 0.610795 4 C py 330 0.590873 12 F px Vector 367 Occ=0.000000D+00 E= 6.408388D+00 MO Center= 7.7D-03, 5.3D-02, -8.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.387578 13 C s 275 3.058710 10 C s 188 -2.364288 7 C s 271 -2.138323 10 C s 101 1.229823 4 C s 43 -1.151391 2 C s 184 1.022477 7 C s 354 -0.986603 13 C s 391 -0.866944 14 F s 210 -0.769803 8 F px Vector 368 Occ=0.000000D+00 E= 6.418884D+00 MO Center= -2.3D-01, -4.8D-02, -6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.154101 4 C s 188 -3.641878 7 C s 275 3.284486 10 C s 362 -1.580145 13 C s 43 -1.565651 2 C s 271 -1.402863 10 C s 102 1.305573 4 C px 358 1.227330 13 C s 184 -1.013913 7 C s 273 -0.982712 10 C py Vector 369 Occ=0.000000D+00 E= 6.423297D+00 MO Center= -2.2D-01, -5.9D-01, -6.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.720633 4 C s 275 -1.271970 10 C s 278 1.114278 10 C pz 102 0.971771 4 C px 98 -0.966045 4 C px 189 0.923290 7 C px 362 -0.905419 13 C s 130 -0.841012 5 F s 99 -0.775609 4 C py 152 -0.771284 6 F px Vector 370 Occ=0.000000D+00 E= 6.433807D+00 MO Center= 1.5D-01, -2.1D-01, -3.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.830836 7 C s 184 -2.130713 7 C s 43 -1.549543 2 C s 101 1.534170 4 C s 362 -1.512155 13 C s 130 -1.290766 5 F s 100 1.174498 4 C pz 333 -1.118693 12 F s 273 0.982406 10 C py 191 0.932145 7 C pz Vector 371 Occ=0.000000D+00 E= 6.445950D+00 MO Center= 5.7D-01, 4.2D-01, 2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.407986 4 C s 43 -3.062027 2 C s 358 2.496549 13 C s 188 -2.144725 7 C s 97 -2.090714 4 C s 275 2.048231 10 C s 333 -1.329697 12 F s 278 -1.072817 10 C pz 273 0.929066 10 C py 103 0.920390 4 C py Vector 372 Occ=0.000000D+00 E= 6.454112D+00 MO Center= 2.5D-01, -7.0D-01, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.630904 10 C s 271 -2.470295 10 C s 362 -2.466472 13 C s 188 -2.278794 7 C s 187 1.435721 7 C pz 246 1.182318 9 F s 185 -0.914426 7 C px 217 0.898408 8 F s 358 -0.893836 13 C s 43 0.878299 2 C s Vector 373 Occ=0.000000D+00 E= 6.462910D+00 MO Center= 4.2D-01, 1.0D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.111377 13 C s 275 3.306336 10 C s 272 1.815618 10 C px 101 -1.535206 4 C s 39 -1.458136 2 C s 188 -1.280352 7 C s 271 -1.245084 10 C s 186 1.031864 7 C py 184 1.019093 7 C s 304 -1.019329 11 F s Vector 374 Occ=0.000000D+00 E= 6.505929D+00 MO Center= -9.5D-01, 2.2D-01, 4.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.183088 4 C s 188 -6.757717 7 C s 184 3.128250 7 C s 275 2.630885 10 C s 39 2.183000 2 C s 43 -2.019846 2 C s 271 -1.433051 10 C s 99 -1.337194 4 C py 189 1.100943 7 C px 445 1.082159 16 F s Vector 375 Occ=0.000000D+00 E= 6.520108D+00 MO Center= 5.7D-01, 6.1D-01, 3.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.258775 7 C s 275 -3.299598 10 C s 97 3.203110 4 C s 271 2.779369 10 C s 130 -1.676482 5 F s 184 -1.374200 7 C s 358 -1.311226 13 C s 43 -1.249386 2 C s 101 1.238034 4 C s 217 -1.216637 8 F s Vector 376 Occ=0.000000D+00 E= 6.527251D+00 MO Center= 1.5D-01, -5.3D-01, -8.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.174543 4 C s 188 1.725719 7 C s 185 1.562814 7 C px 362 -1.452415 13 C s 304 -1.329493 11 F s 130 -1.248269 5 F s 275 1.130981 10 C s 246 -1.111850 9 F s 271 1.029959 10 C s 272 0.946881 10 C px Vector 377 Occ=0.000000D+00 E= 6.551021D+00 MO Center= 3.1D-01, -2.5D-01, -6.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.934137 10 C s 362 -5.694439 13 C s 188 3.614932 7 C s 184 2.605175 7 C s 43 -2.447570 2 C s 101 2.447000 4 C s 97 2.322016 4 C s 217 -2.092339 8 F s 246 -1.918237 9 F s 278 1.836360 10 C pz Vector 378 Occ=0.000000D+00 E= 6.570066D+00 MO Center= -3.1D-01, -2.9D-03, -3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.692092 10 C s 184 3.881830 7 C s 101 -3.487277 4 C s 97 -3.158677 4 C s 271 3.003803 10 C s 362 -2.786003 13 C s 39 -2.143561 2 C s 188 2.100604 7 C s 358 -1.846695 13 C s 126 1.269993 5 F s Vector 379 Occ=0.000000D+00 E= 6.579058D+00 MO Center= -5.1D-01, -6.6D-01, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.627692 4 C s 275 -2.320779 10 C s 184 -2.061084 7 C s 43 1.959152 2 C s 387 1.617752 14 F s 358 -1.528267 13 C s 272 -1.507666 10 C px 213 1.490320 8 F s 159 -1.349136 6 F s 100 -1.341891 4 C pz Vector 380 Occ=0.000000D+00 E= 6.582303D+00 MO Center= 1.1D+00, -9.9D-02, -3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.337814 10 C s 188 8.732878 7 C s 271 -4.184492 10 C s 101 -4.053822 4 C s 184 3.690894 7 C s 362 3.319535 13 C s 333 1.472897 12 F s 304 1.321659 11 F s 191 1.225255 7 C pz 276 1.184619 10 C px Vector 381 Occ=0.000000D+00 E= 6.619492D+00 MO Center= -1.2D+00, 9.6D-01, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.162958 4 C s 43 -5.533856 2 C s 39 -4.799819 2 C s 97 3.726002 4 C s 271 -1.533865 10 C s 103 1.479501 4 C py 184 1.465198 7 C s 358 1.408980 13 C s 275 -1.237432 10 C s 246 -1.173702 9 F s Vector 382 Occ=0.000000D+00 E= 6.742234D+00 MO Center= -1.3D+00, 1.2D+00, -6.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.222051 7 C s 275 -2.197766 10 C s 101 1.641114 4 C s 271 -1.594434 10 C s 97 1.517409 4 C s 184 1.347410 7 C s 43 -1.251994 2 C s 39 -1.015693 2 C s 9 1.009403 1 F pz 5 -0.748877 1 F pz Vector 383 Occ=0.000000D+00 E= 6.775075D+00 MO Center= 7.6D-01, -5.4D-01, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.295345 4 C s 101 1.140627 4 C s 385 -1.056497 14 F py 188 -0.820709 7 C s 381 0.781960 14 F py 360 0.752940 13 C py 273 -0.659666 10 C py 391 0.634100 14 F s 327 0.630360 12 F py 356 -0.615188 13 C py Vector 384 Occ=0.000000D+00 E= 6.811139D+00 MO Center= 2.7D-01, -3.0D-01, 1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.172568 7 C s 362 -0.795720 13 C s 100 0.753349 4 C pz 185 -0.692196 7 C px 275 0.675905 10 C s 442 -0.655643 16 F px 290 0.627251 10 C dzz 297 -0.592777 11 F px 211 -0.576953 8 F py 273 -0.537906 10 C py Vector 385 Occ=0.000000D+00 E= 6.835070D+00 MO Center= 8.1D-02, -2.0D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.707946 7 C s 184 1.718499 7 C s 101 -1.521458 4 C s 271 1.223847 10 C s 97 -0.993866 4 C s 442 -0.934746 16 F px 358 -0.890297 13 C s 186 -0.813266 7 C py 187 0.781632 7 C pz 213 -0.746450 8 F s Vector 386 Occ=0.000000D+00 E= 6.888964D+00 MO Center= 1.1D-01, -1.0D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.565842 7 C s 101 -2.824901 4 C s 275 -2.118839 10 C s 184 1.366521 7 C s 43 0.943172 2 C s 115 -0.826797 4 C dyz 186 0.704819 7 C py 190 0.683558 7 C py 202 0.684516 7 C dyz 297 -0.675820 11 F px Vector 387 Occ=0.000000D+00 E= 6.941154D+00 MO Center= 6.8D-01, -3.7D-01, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.108356 10 C s 358 1.052387 13 C s 362 -0.932174 13 C s 39 -0.915586 2 C s 211 -0.875148 8 F py 188 -0.859443 7 C s 97 -0.815348 4 C s 327 -0.756781 12 F py 288 -0.752769 10 C dyy 99 -0.686039 4 C py Vector 388 Occ=0.000000D+00 E= 8.668440D+00 MO Center= 8.2D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.869915 13 C s 271 -9.888805 10 C s 354 3.278868 13 C s 372 -3.118776 13 C dxx 375 -3.094070 13 C dyy 377 -3.052266 13 C dzz 366 -2.524045 13 C dxx 369 -2.527120 13 C dyy 184 2.485948 7 C s 371 -2.481844 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677392D+00 MO Center= 3.7D-02, -3.2D-01, -5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.519521 7 C s 97 -8.460071 4 C s 271 -4.850283 10 C s 358 -3.409047 13 C s 180 2.897463 7 C s 203 -2.823647 7 C dzz 198 -2.805133 7 C dxx 201 -2.788149 7 C dyy 195 -2.273395 7 C dyy 197 -2.253224 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.700234D+00 MO Center= -1.2D+00, 6.9D-01, -8.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.829602 2 C s 97 -6.398949 4 C s 271 4.125488 10 C s 184 -3.800605 7 C s 35 3.515886 2 C s 53 -3.084490 2 C dxx 58 -2.934589 2 C dzz 56 -2.918514 2 C dyy 101 -2.633818 4 C s 47 -2.553070 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.724334D+00 MO Center= -6.0D-01, 1.9D-01, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.298297 4 C s 271 -5.077236 10 C s 39 4.781403 2 C s 358 -4.037259 13 C s 35 3.060175 2 C s 93 2.874078 4 C s 114 -2.215945 4 C dyy 116 -2.198552 4 C dzz 354 -2.104356 13 C s 111 -2.090415 4 C dxx Vector 392 Occ=0.000000D+00 E= 8.772790D+00 MO Center= 3.2D-01, -1.7D-01, -2.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.831096 7 C s 271 6.427170 10 C s 97 3.793984 4 C s 180 3.271301 7 C s 267 3.118577 10 C s 93 2.476466 4 C s 192 -1.950124 7 C dxx 198 -1.954772 7 C dxx 203 -1.946209 7 C dzz 197 -1.933442 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984764D+00 MO Center= 3.1D-01, -3.8D-01, 1.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.695035 4 C s 188 -1.325306 7 C s 271 1.217176 10 C s 184 -1.152188 7 C s 275 1.010560 10 C s 39 -0.989802 2 C s 101 0.949111 4 C s 397 -0.948146 14 F dxz 457 0.829562 16 F dyz 428 -0.509975 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.994028D+00 MO Center= 7.5D-01, -6.3D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.118700 10 C s 97 0.875226 4 C s 428 -0.769742 15 F dyz 39 -0.669189 2 C s 188 0.644910 7 C s 184 -0.640811 7 C s 395 0.565175 14 F dxx 400 -0.534278 14 F dzz 339 -0.464585 12 F dxz 251 -0.452647 9 F dxy Vector 395 Occ=0.000000D+00 E= 9.008195D+00 MO Center= 5.0D-01, 1.2D-01, 1.4D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.318291 7 C s 39 1.275811 2 C s 184 -0.980831 7 C s 358 -0.934343 13 C s 425 0.811733 15 F dxy 457 0.694979 16 F dyz 454 0.630119 16 F dxy 14 -0.581706 1 F s 101 0.556856 4 C s 426 -0.519583 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.009935D+00 MO Center= -6.1D-01, -4.9D-01, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.903176 4 C s 39 -0.809453 2 C s 188 -0.774542 7 C s 136 -0.662648 5 F dxz 138 0.613633 5 F dyz 167 0.557843 6 F dyz 187 -0.534273 7 C pz 101 0.529698 4 C s 251 -0.509068 9 F dxy 184 -0.496444 7 C s Vector 397 Occ=0.000000D+00 E= 9.011842D+00 MO Center= -3.4D-01, 4.3D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.158119 13 C s 271 -0.790191 10 C s 78 -0.742547 3 F dxz 457 -0.553597 16 F dyz 20 -0.504069 1 F dxz 97 0.490989 4 C s 312 -0.421115 11 F dyz 362 0.413255 13 C s 77 -0.402649 3 F dxy 273 0.404112 10 C py Vector 398 Occ=0.000000D+00 E= 9.022024D+00 MO Center= 9.7D-01, 2.0D-02, -1.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.378345 13 C s 39 1.261117 2 C s 97 1.201372 4 C s 312 -1.044766 11 F dyz 275 0.971294 10 C s 362 -0.912696 13 C s 188 0.862040 7 C s 339 0.832898 12 F dxz 43 -0.606188 2 C s 101 0.583159 4 C s Vector 399 Occ=0.000000D+00 E= 9.022912D+00 MO Center= 3.7D-01, -3.3D-02, -2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.894893 7 C s 251 0.700152 9 F dxy 223 -0.637320 8 F dxz 101 -0.553447 4 C s 78 0.502630 3 F dxz 339 0.493303 12 F dxz 428 -0.446503 15 F dyz 97 0.441918 4 C s 126 -0.437796 5 F s 100 0.420138 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025403D+00 MO Center= 2.2D-01, -3.9D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.989203 13 C s 164 -0.610182 6 F dxy 97 -0.598832 4 C s 223 -0.515033 8 F dxz 165 0.503562 6 F dxz 101 0.487841 4 C s 184 -0.488657 7 C s 35 -0.474737 2 C s 135 0.419343 5 F dxy 188 -0.416307 7 C s Vector 401 Occ=0.000000D+00 E= 9.067825D+00 MO Center= -3.3D-02, 5.0D-01, -4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -0.646172 10 C s 39 0.641893 2 C s 362 -0.562182 13 C s 80 -0.537221 3 F dyz 101 0.518066 4 C s 72 -0.477895 3 F s 164 -0.435941 6 F dxy 275 0.437352 10 C s 285 0.432290 10 C dxx 337 0.432518 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.084707D+00 MO Center= 1.2D-01, -3.0D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.140035 13 C s 275 0.796397 10 C s 271 -0.605335 10 C s 251 -0.521961 9 F dxy 223 0.487435 8 F dxz 135 0.482680 5 F dxy 39 -0.467039 2 C s 329 0.448459 12 F s 273 -0.424818 10 C py 186 0.397615 7 C py Vector 403 Occ=0.000000D+00 E= 9.087117D+00 MO Center= -7.7D-01, 8.0D-01, -9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.409129 10 C s 271 1.209746 10 C s 77 0.876279 3 F dxy 43 -0.794537 2 C s 362 -0.784988 13 C s 101 0.734496 4 C s 19 -0.626569 1 F dxy 80 0.612201 3 F dyz 246 -0.598868 9 F s 184 0.520476 7 C s Vector 404 Occ=0.000000D+00 E= 9.099279D+00 MO Center= 3.0D-01, -6.2D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.934606 14 F dxy 397 0.795348 14 F dxz 425 -0.543829 15 F dxy 358 -0.508271 13 C s 180 0.488194 7 C s 39 -0.479128 2 C s 402 -0.474766 14 F dxy 428 -0.449504 15 F dyz 164 0.445779 6 F dxy 271 0.438119 10 C s Vector 405 Occ=0.000000D+00 E= 9.107688D+00 MO Center= 3.2D-01, 4.4D-02, 1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.287199 7 C s 39 -0.939413 2 C s 101 -0.726264 4 C s 275 0.723050 10 C s 180 0.695987 7 C s 455 0.655019 16 F dxz 362 -0.578338 13 C s 397 0.556347 14 F dxz 425 0.524819 15 F dxy 339 -0.519283 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.115151D+00 MO Center= -5.6D-01, 2.7D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.314915 13 C s 184 0.681446 7 C s 97 -0.661457 4 C s 19 0.639373 1 F dxy 275 -0.590772 10 C s 333 -0.556946 12 F s 180 -0.521849 7 C s 185 -0.465748 7 C px 466 0.450617 17 H s 360 0.430974 13 C py Vector 407 Occ=0.000000D+00 E= 9.119933D+00 MO Center= -6.0D-01, 3.9D-01, -5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.314387 4 C s 19 -1.034530 1 F dxy 358 -0.930668 13 C s 275 0.802219 10 C s 362 -0.753251 13 C s 271 0.707345 10 C s 164 -0.700570 6 F dxy 77 -0.556235 3 F dxy 25 0.539958 1 F dxy 180 0.526750 7 C s Vector 408 Occ=0.000000D+00 E= 9.127041D+00 MO Center= 3.9D-01, -9.9D-02, 9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.931584 13 C s 101 1.806033 4 C s 271 1.382824 10 C s 43 -0.742360 2 C s 354 0.738439 13 C s 362 -0.637034 13 C s 361 0.550208 13 C pz 217 -0.531796 8 F s 93 0.515327 4 C s 391 0.498276 14 F s Vector 409 Occ=0.000000D+00 E= 9.135071D+00 MO Center= -3.6D-01, -1.5D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.306486 10 C s 101 0.799522 4 C s 97 -0.670528 4 C s 362 -0.647800 13 C s 338 -0.634340 12 F dxy 43 -0.622810 2 C s 39 -0.615265 2 C s 100 -0.587560 4 C pz 358 0.566837 13 C s 223 -0.552467 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140730D+00 MO Center= 7.7D-01, 1.3D-01, -5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.396276 10 C s 43 0.973810 2 C s 39 0.941629 2 C s 97 -0.863687 4 C s 101 -0.822448 4 C s 251 0.744229 9 F dxy 309 -0.687666 11 F dxy 252 0.624316 9 F dxz 362 -0.622666 13 C s 186 -0.617892 7 C py Vector 411 Occ=0.000000D+00 E= 9.147595D+00 MO Center= 3.0D-01, -2.0D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.347129 4 C s 93 -0.693786 4 C s 43 -0.658465 2 C s 188 0.623661 7 C s 304 0.588430 11 F s 358 0.590749 13 C s 254 -0.475093 9 F dyz 77 -0.440330 3 F dxy 339 -0.437307 12 F dxz 116 -0.433255 4 C dzz Vector 412 Occ=0.000000D+00 E= 9.149572D+00 MO Center= -2.8D-01, 4.5D-02, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.905016 4 C s 184 0.722013 7 C s 354 0.706418 13 C s 271 0.657692 10 C s 358 -0.658151 13 C s 35 0.625089 2 C s 164 0.581124 6 F dxy 77 -0.572400 3 F dxy 39 -0.526198 2 C s 360 -0.450413 13 C py Vector 413 Occ=0.000000D+00 E= 9.164175D+00 MO Center= -3.9D-01, 8.0D-01, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.440299 4 C s 39 -1.075785 2 C s 358 0.978379 13 C s 97 0.936230 4 C s 338 -0.625688 12 F dxy 42 -0.616639 2 C pz 188 -0.613599 7 C s 19 -0.506965 1 F dxy 81 -0.488954 3 F dzz 43 -0.454089 2 C s Vector 414 Occ=0.000000D+00 E= 9.170968D+00 MO Center= 3.3D-01, -1.9D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.382909 10 C s 267 -1.150513 10 C s 275 1.032082 10 C s 39 0.572748 2 C s 304 -0.526628 11 F s 333 -0.521065 12 F s 101 -0.495394 4 C s 339 0.484612 12 F dxz 428 -0.482600 15 F dyz 285 -0.470354 10 C dxx Vector 415 Occ=0.000000D+00 E= 9.180506D+00 MO Center= -1.4D-01, -6.1D-02, -2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.038008 7 C s 271 -1.739292 10 C s 97 -1.405261 4 C s 180 -1.345951 7 C s 101 0.986904 4 C s 201 -0.855943 7 C dyy 275 0.814873 10 C s 203 -0.797815 7 C dzz 43 -0.716034 2 C s 100 -0.702093 4 C pz Vector 416 Occ=0.000000D+00 E= 9.189039D+00 MO Center= -2.2D-02, 1.1D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.224724 7 C s 271 -1.770381 10 C s 272 1.000763 10 C px 180 -0.871676 7 C s 100 0.772438 4 C pz 338 -0.710603 12 F dxy 273 -0.706800 10 C py 39 -0.702832 2 C s 309 0.571215 11 F dxy 97 -0.563616 4 C s Vector 417 Occ=0.000000D+00 E= 9.217003D+00 MO Center= -2.0D-02, -4.4D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.088719 10 C s 39 1.936981 2 C s 358 -1.231120 13 C s 186 -0.868983 7 C py 35 -0.790723 2 C s 242 0.752470 9 F s 267 0.722885 10 C s 187 0.676692 7 C pz 188 -0.652347 7 C s 213 -0.652418 8 F s Vector 418 Occ=0.000000D+00 E= 9.220844D+00 MO Center= 5.0D-01, -3.8D-01, -7.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.615860 10 C s 188 1.967186 7 C s 358 -1.943398 13 C s 97 1.588748 4 C s 275 -1.134051 10 C s 223 0.890979 8 F dxz 267 -0.880371 10 C s 39 0.763165 2 C s 100 -0.761404 4 C pz 300 -0.715087 11 F s Vector 419 Occ=0.000000D+00 E= 9.227409D+00 MO Center= -2.1D-01, 9.9D-03, -1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.335444 4 C s 271 -1.696213 10 C s 93 -1.211167 4 C s 184 -1.209523 7 C s 101 -1.197993 4 C s 188 0.927089 7 C s 267 0.750258 10 C s 185 0.736249 7 C px 111 -0.610158 4 C dxx 213 0.566288 8 F s Vector 420 Occ=0.000000D+00 E= 9.241352D+00 MO Center= 7.1D-01, -3.2D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.202945 10 C s 97 1.142241 4 C s 359 -0.902728 13 C px 184 -0.892725 7 C s 101 0.802295 4 C s 457 0.717600 16 F dyz 43 -0.695229 2 C s 396 -0.665701 14 F dxy 275 -0.652239 10 C s 429 -0.619620 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.255977D+00 MO Center= 5.0D-01, -1.6D-02, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.756497 10 C s 184 -1.217768 7 C s 275 -0.909886 10 C s 455 -0.817524 16 F dxz 428 -0.791125 15 F dyz 329 -0.781598 12 F s 399 0.728467 14 F dyz 358 -0.633548 13 C s 457 -0.626702 16 F dyz 272 -0.580814 10 C px Vector 422 Occ=0.000000D+00 E= 9.299554D+00 MO Center= -9.6D-01, 8.6D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.697427 4 C s 39 1.607527 2 C s 271 -1.147217 10 C s 275 0.758427 10 C s 93 -0.737135 4 C s 78 0.726000 3 F dxz 80 -0.702487 3 F dyz 101 0.635696 4 C s 40 0.625861 2 C px 20 -0.583851 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308712D+00 MO Center= -1.1D+00, 2.7D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.144733 10 C s 184 -1.736764 7 C s 358 -1.527283 13 C s 97 1.327106 4 C s 20 -0.695076 1 F dxz 267 -0.571091 10 C s 225 0.566191 8 F dyz 180 0.559248 7 C s 19 -0.545021 1 F dxy 93 -0.504599 4 C s Vector 424 Occ=0.000000D+00 E= 9.316503D+00 MO Center= 1.8D-01, 9.3D-02, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.447801 7 C s 39 -0.772733 2 C s 274 0.680726 10 C pz 341 -0.661407 12 F dyz 97 -0.645987 4 C s 20 0.556963 1 F dxz 310 -0.553577 11 F dxz 271 -0.528733 10 C s 251 -0.525197 9 F dxy 43 -0.520333 2 C s Vector 425 Occ=0.000000D+00 E= 9.342521D+00 MO Center= 3.8D-01, 1.8D-01, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.263908 7 C s 97 -0.939753 4 C s 341 0.876709 12 F dyz 362 -0.658242 13 C s 275 0.582085 10 C s 347 -0.568473 12 F dyz 180 -0.551951 7 C s 101 0.526279 4 C s 225 -0.515151 8 F dyz 222 -0.482096 8 F dxy Vector 426 Occ=0.000000D+00 E= 9.376963D+00 MO Center= 3.2D-01, -3.8D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.230585 7 C s 39 -1.528441 2 C s 271 1.465968 10 C s 358 -1.184326 13 C s 180 -0.990309 7 C s 310 0.879294 11 F dxz 267 -0.763796 10 C s 35 0.642161 2 C s 316 -0.583667 11 F dxz 399 -0.553773 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.416499D+00 MO Center= 7.0D-01, -2.9D-01, 1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.287588 7 C s 271 -1.898706 10 C s 39 -1.389305 2 C s 97 1.341782 4 C s 180 -1.078998 7 C s 267 1.043319 10 C s 399 0.754128 14 F dyz 310 0.700935 11 F dxz 455 0.582443 16 F dxz 358 -0.566285 13 C s Vector 428 Occ=0.000000D+00 E= 9.432711D+00 MO Center= 2.4D-01, 2.2D-01, -6.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.141538 4 C s 271 -1.064184 10 C s 188 -0.844908 7 C s 275 -0.811087 10 C s 310 -0.749031 11 F dxz 289 -0.740750 10 C dyz 185 -0.717380 7 C px 55 -0.637594 2 C dxz 184 0.604698 7 C s 115 0.569039 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.450358D+00 MO Center= 6.3D-01, -3.4D-01, -3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.125016 4 C s 271 -1.578576 10 C s 222 -1.077553 8 F dxy 358 1.013111 13 C s 341 -1.003981 12 F dyz 93 -0.893570 4 C s 228 0.739186 8 F dxy 347 0.696999 12 F dyz 184 -0.685146 7 C s 98 0.616531 4 C px Vector 430 Occ=0.000000D+00 E= 9.512114D+00 MO Center= -5.4D-01, -1.3D-01, -8.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.728611 7 C s 275 -1.301285 10 C s 115 1.106532 4 C dyz 113 -0.851632 4 C dxz 39 -0.742191 2 C s 271 0.701053 10 C s 57 0.688123 2 C dyz 199 0.644285 7 C dxy 200 -0.642164 7 C dxz 55 -0.611647 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549619D+00 MO Center= -6.5D-01, 6.9D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.099183 4 C s 184 -2.050995 7 C s 39 -1.982051 2 C s 188 1.927002 7 C s 271 1.054577 10 C s 101 -0.999903 4 C s 358 -0.894443 13 C s 116 -0.869107 4 C dzz 58 0.770356 2 C dzz 165 -0.735802 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.577533D+00 MO Center= 3.3D-01, 5.2D-01, -7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.803874 10 C s 101 -1.215235 4 C s 271 -1.215541 10 C s 97 0.988031 4 C s 184 0.927893 7 C s 39 -0.827284 2 C s 286 -0.813614 10 C dxy 338 0.807578 12 F dxy 188 -0.780374 7 C s 358 0.746405 13 C s Vector 433 Occ=0.000000D+00 E= 9.604181D+00 MO Center= 6.5D-02, 2.0D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.538060 4 C s 39 -1.101460 2 C s 225 -0.798872 8 F dyz 338 -0.778854 12 F dxy 271 -0.740805 10 C s 286 0.743480 10 C dxy 202 0.726396 7 C dyz 231 0.612619 8 F dyz 267 0.607005 10 C s 344 0.601640 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.609789D+00 MO Center= -4.9D-01, -2.7D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.328236 4 C s 200 0.992547 7 C dxz 112 -0.910110 4 C dxy 93 -0.819375 4 C s 113 0.820781 4 C dxz 39 -0.696984 2 C s 202 -0.644578 7 C dyz 225 0.638410 8 F dyz 289 -0.627983 10 C dyz 252 -0.560379 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.658064D+00 MO Center= 6.5D-01, -2.3D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.391434 13 C s 372 -1.020695 13 C dxx 373 -0.979198 13 C dxy 416 0.886491 15 F s 396 0.871579 14 F dxy 290 0.758282 10 C dzz 402 -0.704290 14 F dxy 426 -0.644348 15 F dxz 287 0.630637 10 C dxz 419 -0.574433 15 F pz Vector 436 Occ=0.000000D+00 E= 9.676883D+00 MO Center= 5.5D-01, -3.6D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.287554 7 C s 376 1.198982 13 C dyz 455 1.018504 16 F dxz 271 -0.979649 10 C s 275 0.974632 10 C s 373 0.968909 13 C dxy 445 0.933554 16 F s 461 -0.857851 16 F dxz 289 0.842162 10 C dyz 287 -0.802998 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.735832D+00 MO Center= 5.3D-03, -1.6D-01, 7.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.074619 13 C s 184 2.620191 7 C s 271 -2.316492 10 C s 275 2.282387 10 C s 362 -1.575086 13 C s 375 -1.501643 13 C dyy 97 -1.454363 4 C s 372 -1.351154 13 C dxx 39 1.301618 2 C s 387 1.296205 14 F s Vector 438 Occ=0.000000D+00 E= 9.756638D+00 MO Center= -6.9D-01, 3.0D-01, -5.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.588845 13 C s 39 -3.016600 2 C s 275 1.846639 10 C s 97 1.750047 4 C s 68 -1.345409 3 F s 362 -1.276339 13 C s 375 -1.275295 13 C dyy 372 -1.229801 13 C dxx 271 -1.127403 10 C s 58 1.095941 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775386D+00 MO Center= -1.2D+00, 1.5D+00, -6.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.033056 1 F s 101 1.828642 4 C s 42 -1.598801 2 C pz 68 -1.589203 3 F s 43 -1.262698 2 C s 100 -1.251490 4 C pz 188 1.242382 7 C s 22 -1.119581 1 F dyz 38 -1.122263 2 C pz 57 -1.103221 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795725D+00 MO Center= 5.9D-01, 2.3D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.049268 12 F s 300 -1.745484 11 F s 273 -1.694045 10 C py 188 1.570012 7 C s 97 1.325640 4 C s 362 -1.306423 13 C s 184 -1.245076 7 C s 445 1.192919 16 F s 304 -1.186951 11 F s 271 1.180074 10 C s Vector 441 Occ=0.000000D+00 E= 9.805890D+00 MO Center= 4.4D-02, 1.1D-02, -1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.113041 12 F s 126 -1.907166 5 F s 242 1.588944 9 F s 100 1.552876 4 C pz 155 1.518951 6 F s 275 -1.325178 10 C s 273 -1.300017 10 C py 331 -1.144361 12 F py 416 1.141080 15 F s 288 -1.074119 10 C dyy Vector 442 Occ=0.000000D+00 E= 9.818853D+00 MO Center= 1.4D-01, -1.4D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.681433 10 C s 126 2.121782 5 F s 300 2.064248 11 F s 100 -1.463332 4 C pz 272 -1.341546 10 C px 285 -1.338395 10 C dxx 101 -1.205029 4 C s 301 -1.011535 11 F px 416 0.969243 15 F s 288 -0.930049 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.831946D+00 MO Center= 4.1D-01, -1.1D+00, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.874328 8 F s 186 2.347227 7 C py 271 -2.196779 10 C s 39 -1.958461 2 C s 184 1.944825 7 C s 242 -1.547861 9 F s 215 1.514064 8 F py 201 -1.321624 7 C dyy 101 -1.127530 4 C s 217 1.120042 8 F s Vector 444 Occ=0.000000D+00 E= 9.848176D+00 MO Center= -4.8D-01, -3.1D-01, -5.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.242596 4 C s 155 2.270638 6 F s 387 1.505974 14 F s 360 1.317585 13 C py 116 -1.275266 4 C dzz 68 1.251907 3 F s 271 -1.173578 10 C s 100 1.074406 4 C pz 99 1.046478 4 C py 158 1.043995 6 F pz Vector 445 Occ=0.000000D+00 E= 9.854664D+00 MO Center= 7.5D-01, -5.0D-02, 5.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.343346 7 C s 242 2.705343 9 F s 416 -1.799370 15 F s 187 1.784297 7 C pz 358 -1.716380 13 C s 359 1.604804 13 C px 101 -1.453873 4 C s 43 1.443250 2 C s 203 -1.331978 7 C dzz 449 1.255586 16 F s Vector 446 Occ=0.000000D+00 E= 9.870391D+00 MO Center= 5.3D-01, -2.9D-01, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.206141 7 C s 184 -1.770058 7 C s 242 -1.644156 9 F s 445 1.537199 16 F s 213 -1.515943 8 F s 271 1.352707 10 C s 329 -1.221878 12 F s 359 1.116522 13 C px 300 1.009741 11 F s 203 1.003736 7 C dzz Vector 447 Occ=0.000000D+00 E= 9.879903D+00 MO Center= 7.3D-01, -3.5D-01, 7.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.447919 10 C s 275 -2.129720 10 C s 97 -2.116386 4 C s 300 1.907609 11 F s 387 1.792514 14 F s 358 -1.513415 13 C s 416 -1.489930 15 F s 272 -1.355013 10 C px 155 -1.278382 6 F s 285 -1.277142 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299363D+01 MO Center= -9.6D-01, 1.3D+00, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.709043 3 F s 275 -5.587198 10 C s 6 -4.453774 1 F s 68 4.001613 3 F s 188 3.935728 7 C s 101 -3.715804 4 C s 10 -3.186137 1 F s 362 2.516000 13 C s 76 -2.285825 3 F dxx 79 -2.291004 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301220D+01 MO Center= 1.3D+00, 1.5D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.748753 15 F s 416 4.951006 15 F s 441 -3.648950 16 F s 275 -2.941714 10 C s 296 2.722270 11 F s 424 -2.720294 15 F dxx 427 -2.707741 15 F dyy 429 -2.716142 15 F dzz 445 -2.710424 16 F s 433 -2.290775 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306940D+01 MO Center= 2.7D-01, -6.1D-01, 1.6D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.880961 14 F s 101 -4.921930 4 C s 387 4.401031 14 F s 441 -3.678968 16 F s 412 -3.029972 15 F s 445 -2.683823 16 F s 395 -2.376575 14 F dxx 398 -2.382650 14 F dyy 400 -2.374042 14 F dzz 416 -2.284828 15 F s Vector 451 Occ=0.000000D+00 E= 2.316732D+01 MO Center= -1.5D-01, -2.1D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.276147 6 F s 296 4.267909 11 F s 155 4.067632 6 F s 300 3.311163 11 F s 64 -3.178412 3 F s 188 -2.873080 7 C s 101 2.423940 4 C s 68 -2.300154 3 F s 122 -2.183441 5 F s 163 -2.139475 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323482D+01 MO Center= -1.6D-01, 1.9D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.897536 9 F s 242 4.350998 9 F s 6 4.120418 1 F s 209 -3.402950 8 F s 10 3.066618 1 F s 213 -3.020405 8 F s 43 2.690330 2 C s 64 2.387405 3 F s 151 2.055647 6 F s 250 -2.027013 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327866D+01 MO Center= 2.6D-01, 2.0D-01, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.277639 11 F s 300 3.786584 11 F s 64 3.180772 3 F s 43 2.995540 2 C s 325 -2.987126 12 F s 151 -2.893905 6 F s 329 -2.635570 12 F s 155 -2.561954 6 F s 68 2.528972 3 F s 101 -2.458734 4 C s Vector 454 Occ=0.000000D+00 E= 2.331880D+01 MO Center= 9.5D-02, -3.9D-01, 5.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 4.041137 14 F s 275 -3.738352 10 C s 209 3.624380 8 F s 213 3.402842 8 F s 387 3.391371 14 F s 188 3.348257 7 C s 6 3.106195 1 F s 441 3.014048 16 F s 362 2.868738 13 C s 10 2.714874 1 F s Vector 455 Occ=0.000000D+00 E= 2.337322D+01 MO Center= -8.1D-02, -3.6D-02, 7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.919917 16 F s 445 4.081256 16 F s 383 3.248064 14 F s 6 -3.190053 1 F s 101 -3.039879 4 C s 238 2.750443 9 F s 387 2.679211 14 F s 10 -2.556657 1 F s 242 2.517076 9 F s 362 2.522475 13 C s Vector 456 Occ=0.000000D+00 E= 2.348421D+01 MO Center= 2.8D-01, -3.3D-01, -6.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.773919 7 C s 275 -9.992644 10 C s 101 -8.978736 4 C s 238 3.927605 9 F s 209 3.891454 8 F s 122 -3.563236 5 F s 325 -3.533375 12 F s 242 3.227743 9 F s 213 3.171008 8 F s 126 -3.071806 5 F s Vector 457 Occ=0.000000D+00 E= 2.351904D+01 MO Center= -4.2D-01, -2.0D-01, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.742934 4 C s 275 -10.939157 10 C s 43 -6.306332 2 C s 122 5.375501 5 F s 362 5.229990 13 C s 126 5.083334 5 F s 325 -4.104063 12 F s 329 -3.845761 12 F s 151 3.125203 6 F s 97 -3.028900 4 C s Vector 458 Occ=0.000000D+00 E= 2.353915D+01 MO Center= 4.5D-01, -6.0D-02, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.079847 7 C s 362 -5.742748 13 C s 275 4.823787 10 C s 325 4.067514 12 F s 184 -3.980857 7 C s 238 3.903846 9 F s 242 3.873731 9 F s 329 3.869610 12 F s 209 3.767641 8 F s 213 3.661195 8 F s Vector 459 Occ=0.000000D+00 E= 3.557617D+01 MO Center= -8.5D-01, 3.3D-01, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.716915 2 C s 97 6.953440 4 C s 184 6.214518 7 C s 35 3.368017 2 C s 31 -3.035357 2 C s 271 2.991216 10 C s 358 2.900498 13 C s 93 2.352212 4 C s 56 -2.277852 2 C dyy 89 -2.282343 4 C s Vector 460 Occ=0.000000D+00 E= 3.579970D+01 MO Center= 1.1D-01, 2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.104291 10 C s 39 -8.035572 2 C s 358 5.996438 13 C s 184 4.282478 7 C s 263 -2.911800 10 C s 267 2.730784 10 C s 290 -2.624057 10 C dzz 31 2.541571 2 C s 285 -2.486651 10 C dxx 354 2.380485 13 C s Vector 461 Occ=0.000000D+00 E= 3.600428D+01 MO Center= -2.1D-01, -9.9D-02, 3.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.806809 13 C s 97 -8.733197 4 C s 39 7.810106 2 C s 184 -3.422980 7 C s 350 -3.204884 13 C s 375 -3.007933 13 C dyy 377 -3.011047 13 C dzz 372 -2.977783 13 C dxx 89 2.473256 4 C s 354 2.444039 13 C s Vector 462 Occ=0.000000D+00 E= 3.635830D+01 MO Center= -3.1D-01, -1.6D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.719275 4 C s 358 8.371361 13 C s 184 -6.258912 7 C s 39 -5.838034 2 C s 271 -5.820911 10 C s 89 -3.144906 4 C s 116 -3.020662 4 C dzz 114 -2.937087 4 C dyy 111 -2.910257 4 C dxx 93 2.390555 4 C s Vector 463 Occ=0.000000D+00 E= 3.638181D+01 MO Center= 5.9D-01, -1.8D-01, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.581270 7 C s 271 -11.739753 10 C s 358 4.410744 13 C s 97 -3.724824 4 C s 176 -3.323281 7 C s 201 -3.219021 7 C dyy 198 -3.196487 7 C dxx 203 -3.158186 7 C dzz 39 -3.106282 2 C s 263 2.978531 10 C s Vector 464 Occ=0.000000D+00 E= 8.518933D+01 MO Center= -4.0D-01, 1.1D+00, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.982623 10 C s 101 3.180608 4 C s 64 -3.164451 3 F s 68 -3.093304 3 F s 188 -2.856776 7 C s 6 2.609502 1 F s 10 2.563879 1 F s 60 2.572307 3 F s 416 2.424440 15 F s 412 2.359920 15 F s Vector 465 Occ=0.000000D+00 E= 8.524732D+01 MO Center= 6.9D-01, 3.4D-01, 1.4D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.657818 10 C s 416 -3.602666 15 F s 412 -3.488731 15 F s 188 -2.857742 7 C s 408 2.844705 15 F s 445 2.334147 16 F s 441 2.183979 16 F s 64 -2.024821 3 F s 68 -1.984730 3 F s 101 1.861899 4 C s Vector 466 Occ=0.000000D+00 E= 8.545243D+01 MO Center= 2.2D-01, -6.9D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.026090 4 C s 387 -3.872244 14 F s 383 -3.692147 14 F s 379 3.018196 14 F s 445 2.385522 16 F s 441 2.333704 16 F s 43 -2.162750 2 C s 188 -2.088301 7 C s 378 -1.972002 14 F s 416 1.951259 15 F s Vector 467 Occ=0.000000D+00 E= 8.578934D+01 MO Center= -2.7D-01, -1.9D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.629388 6 F s 151 3.325945 6 F s 147 -2.718006 6 F s 300 2.706305 11 F s 296 2.487000 11 F s 68 -2.054893 3 F s 292 -2.033944 11 F s 64 -2.018949 3 F s 188 -1.978279 7 C s 43 -1.940334 2 C s Vector 468 Occ=0.000000D+00 E= 8.608054D+01 MO Center= -3.9D-01, 4.7D-01, -9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.479023 9 F s 43 3.122615 2 C s 10 3.019707 1 F s 6 2.829880 1 F s 238 2.724331 9 F s 2 -2.284086 1 F s 234 -2.286775 9 F s 68 2.233088 3 F s 213 -2.029949 8 F s 64 1.967335 3 F s Vector 469 Occ=0.000000D+00 E= 8.623938D+01 MO Center= 4.7D-01, -1.5D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.303310 11 F s 43 2.757061 2 C s 296 2.628940 11 F s 329 -2.471861 12 F s 213 2.408732 8 F s 101 -2.282547 4 C s 155 -2.246895 6 F s 292 -2.188671 11 F s 325 -1.935691 12 F s 68 1.845277 3 F s Vector 470 Occ=0.000000D+00 E= 8.642640D+01 MO Center= 1.2D-01, -3.7D-01, 2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.790680 10 C s 213 3.495829 8 F s 188 3.164288 7 C s 10 2.691208 1 F s 209 2.625118 8 F s 362 2.541228 13 C s 387 2.541722 14 F s 6 2.192951 1 F s 205 -2.201118 8 F s 383 2.119568 14 F s Vector 471 Occ=0.000000D+00 E= 8.653131D+01 MO Center= 4.6D-02, -1.7D-01, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.477608 4 C s 445 -4.107342 16 F s 441 -3.511228 16 F s 437 2.861404 16 F s 362 -2.564347 13 C s 387 -2.483913 14 F s 188 -2.404265 7 C s 242 -2.255347 9 F s 383 -2.172159 14 F s 300 -1.959977 11 F s Vector 472 Occ=0.000000D+00 E= 8.691545D+01 MO Center= 4.8D-01, -2.3D-01, -5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.333974 7 C s 275 -10.484270 10 C s 101 -7.497821 4 C s 329 -2.988503 12 F s 242 2.912119 9 F s 213 2.777392 8 F s 238 2.543887 9 F s 209 2.478693 8 F s 325 -2.452365 12 F s 126 -2.317726 5 F s Vector 473 Occ=0.000000D+00 E= 8.707686D+01 MO Center= -3.5D-01, -1.3D-01, -8.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.672794 4 C s 275 -10.608474 10 C s 362 5.757020 13 C s 43 -5.518165 2 C s 126 4.445516 5 F s 329 -3.743442 12 F s 122 3.328324 5 F s 325 -2.823378 12 F s 118 -2.773537 5 F s 97 -2.614005 4 C s Vector 474 Occ=0.000000D+00 E= 8.717507D+01 MO Center= 2.4D-01, -2.3D-01, -5.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.097002 7 C s 362 -4.702085 13 C s 43 -4.106728 2 C s 184 -3.847013 7 C s 242 3.707771 9 F s 213 3.356334 8 F s 126 3.206754 5 F s 329 3.168513 12 F s 275 3.108929 10 C s 238 2.578874 9 F s center of mass -------------- x = 0.03789956 y = 0.00056589 z = 0.03070403 moments of inertia (a.u.) ------------------ 3438.734428735454 314.191683794393 -766.515500596070 314.191683794393 3939.766385724195 222.884070034367 -766.515500596070 222.884070034367 2930.578489547797 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.677623 -1.183274 -1.183274 1.688924 1 0 1 0 0.100218 -0.576667 -0.576667 1.253553 1 0 0 1 -0.075466 -1.193057 -1.193057 2.310648 2 2 0 0 -60.201413 -447.482663 -447.482663 834.763913 2 1 1 0 -1.444924 77.720250 77.720250 -156.885425 2 1 0 1 1.915190 -186.463487 -186.463487 374.842164 2 0 2 0 -65.719232 -322.735036 -322.735036 579.750840 2 0 1 1 -0.529578 54.490536 54.490536 -109.510650 2 0 0 2 -65.250531 -564.468594 -564.468594 1063.686657 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.982167 3.435248 0.251724 0.000087 0.000033 0.000301 2 C -3.279164 2.212073 -1.970629 -0.000018 -0.000005 0.000312 3 F -2.096054 3.533242 -3.810108 0.000356 -0.000060 -0.000329 4 C -2.200048 -0.494132 -1.814362 -0.000303 -0.000689 0.000182 5 F -3.360417 -1.679446 0.132276 0.000046 0.000228 -0.000471 6 F -2.898414 -1.660890 -3.985554 -0.000021 0.000315 0.000199 7 C 0.710490 -0.919371 -1.570039 0.000667 -0.000532 -0.000615 8 F 1.077068 -3.444075 -1.597785 -0.000091 -0.000023 0.000349 9 F 1.819087 0.081164 -3.635896 -0.000170 0.000220 -0.000047 10 C 2.181152 0.170160 0.756889 0.000467 0.000870 -0.000316 11 F 4.596590 -0.591318 0.467037 -0.000324 0.000505 0.000471 12 F 2.114684 2.710503 0.655570 -0.000352 -0.000584 -0.000101 13 C 1.337316 -0.661531 3.460183 0.000171 -0.000008 -0.000115 14 F 0.943991 -3.150062 3.563364 -0.000551 0.000121 -0.000014 15 F 3.164375 -0.062864 5.092224 -0.000115 -0.000459 -0.000171 16 F -0.769836 0.532431 4.149926 0.000353 0.000208 0.000285 17 H -5.289722 2.074962 -2.406598 -0.000202 -0.000141 0.000080 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.39 | ---------------------------------------- | WALL | 0.01 | 4.43 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -1289.81905526 -3.8D-05 0.00057 0.00018 0.00897 0.02252 156.5 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35155 0.00029 2 Stretch 2 3 1.35214 0.00037 3 Stretch 2 4 1.54393 -0.00026 4 Stretch 2 17 1.09108 0.00019 5 Stretch 4 5 1.35337 -0.00048 6 Stretch 4 6 1.35568 -0.00031 7 Stretch 4 7 1.56190 -0.00001 8 Stretch 7 8 1.35011 0.00001 9 Stretch 7 9 1.34892 0.00005 10 Stretch 7 10 1.56663 0.00009 11 Stretch 10 11 1.34896 -0.00051 12 Stretch 10 12 1.34582 -0.00057 13 Stretch 10 13 1.56189 0.00006 14 Stretch 13 14 1.33434 -0.00003 15 Stretch 13 15 1.33455 -0.00030 16 Stretch 13 16 1.33258 -0.00012 17 Bend 1 2 3 108.96182 0.00016 18 Bend 1 2 4 110.76889 -0.00007 19 Bend 1 2 17 109.22166 0.00005 20 Bend 2 4 5 107.62821 0.00003 21 Bend 2 4 6 106.03452 0.00007 22 Bend 2 4 7 120.18464 -0.00042 23 Bend 3 2 4 110.29741 -0.00027 24 Bend 3 2 17 109.49170 0.00016 25 Bend 4 2 17 108.07775 -0.00003 26 Bend 4 7 8 106.46039 0.00010 27 Bend 4 7 9 107.77139 0.00009 28 Bend 4 7 10 120.12562 -0.00045 29 Bend 5 4 6 108.07835 -0.00006 30 Bend 5 4 7 108.51943 0.00021 31 Bend 6 4 7 105.86377 0.00019 32 Bend 7 10 11 105.74746 0.00017 33 Bend 7 10 12 108.86320 0.00009 34 Bend 7 10 13 118.30472 -0.00025 35 Bend 8 7 9 108.48831 0.00004 36 Bend 8 7 10 107.53904 0.00011 37 Bend 9 7 10 106.05137 0.00014 38 Bend 10 13 14 111.11055 0.00009 39 Bend 10 13 15 108.58420 0.00007 40 Bend 10 13 16 110.88495 0.00010 41 Bend 11 10 12 108.57905 -0.00004 42 Bend 11 10 13 106.90995 -0.00002 43 Bend 12 10 13 108.08807 0.00005 44 Bend 14 13 15 108.71155 -0.00005 45 Bend 14 13 16 109.03788 -0.00011 46 Bend 15 13 16 108.44578 -0.00010 47 Torsion 1 2 4 5 56.25882 0.00003 48 Torsion 1 2 4 6 171.73343 0.00001 49 Torsion 1 2 4 7 -68.51796 0.00004 50 Torsion 2 4 7 8 -177.14723 -0.00016 51 Torsion 2 4 7 9 -60.92001 -0.00002 52 Torsion 2 4 7 10 60.52534 -0.00008 53 Torsion 3 2 4 5 176.97565 0.00000 54 Torsion 3 2 4 6 -67.54973 -0.00002 55 Torsion 3 2 4 7 52.19887 0.00001 56 Torsion 4 7 10 11 177.68164 -0.00009 57 Torsion 4 7 10 12 -65.82033 -0.00000 58 Torsion 4 7 10 13 58.00450 -0.00005 59 Torsion 5 4 2 17 -63.35690 0.00002 60 Torsion 5 4 7 8 58.49814 -0.00007 61 Torsion 5 4 7 9 174.72536 0.00008 62 Torsion 5 4 7 10 -63.82929 0.00002 63 Torsion 6 4 2 17 52.11771 -0.00001 64 Torsion 6 4 7 8 -57.31338 -0.00019 65 Torsion 6 4 7 9 58.91384 -0.00004 66 Torsion 6 4 7 10 -179.64081 -0.00010 67 Torsion 7 4 2 17 171.86631 0.00003 68 Torsion 7 10 13 14 45.14505 -0.00019 69 Torsion 7 10 13 15 164.65746 -0.00015 70 Torsion 7 10 13 16 -76.29203 -0.00017 71 Torsion 8 7 10 11 55.88065 -0.00000 72 Torsion 8 7 10 12 172.37868 0.00009 73 Torsion 8 7 10 13 -63.79649 0.00004 74 Torsion 9 7 10 11 -60.03169 -0.00017 75 Torsion 9 7 10 12 56.46634 -0.00008 76 Torsion 9 7 10 13 -179.70883 -0.00012 77 Torsion 11 10 13 14 -73.92704 -0.00023 78 Torsion 11 10 13 15 45.58537 -0.00020 79 Torsion 11 10 13 16 164.63588 -0.00022 80 Torsion 12 10 13 14 169.35361 -0.00021 81 Torsion 12 10 13 15 -71.13397 -0.00018 82 Torsion 12 10 13 16 47.91653 -0.00020 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 157.0 Time prior to 1st pass: 157.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8190085663 -2.78D+03 1.32D-04 4.43D-04 158.8 d= 0,ls=0.0,diis 2 -1289.8190833817 -7.48D-05 8.90D-06 8.52D-06 160.6 d= 0,ls=0.0,diis 3 -1289.8190835421 -1.60D-07 4.14D-06 1.02D-05 162.4 Total DFT energy = -1289.819083542123 One electron energy = -4758.308905301074 Coulomb energy = 2120.664380358826 Exchange-Corr. energy = -142.669360485750 Nuclear repulsion energy = 1490.494801885874 Numeric. integr. density = 130.000025272964 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475936D+01 MO Center= 5.1D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466839 14 F s 387 0.027616 14 F s Vector 2 Occ=2.000000D+00 E=-2.475904D+01 MO Center= -4.1D-01, 2.7D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466804 16 F s 445 0.028171 16 F s Vector 3 Occ=2.000000D+00 E=-2.475725D+01 MO Center= 1.7D+00, -2.7D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466906 15 F s 416 0.026014 15 F s 275 -0.025418 10 C s Vector 4 Occ=2.000000D+00 E=-2.475661D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548755 12 F s 321 0.466693 12 F s 275 0.056362 10 C s 329 0.031818 12 F s 362 -0.028865 13 C s Vector 5 Occ=2.000000D+00 E=-2.475631D+01 MO Center= -1.8D+00, -8.9D-01, 7.2D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466690 5 F s 101 0.057734 4 C s 126 0.031818 5 F s 43 -0.028279 2 C s Vector 6 Occ=2.000000D+00 E=-2.475445D+01 MO Center= 2.4D+00, -3.1D-01, 2.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466781 11 F s 275 0.044684 10 C s 300 0.029635 11 F s Vector 7 Occ=2.000000D+00 E=-2.475320D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548735 6 F s 147 0.466785 6 F s 101 0.044285 4 C s 155 0.029461 6 F s Vector 8 Occ=2.000000D+00 E=-2.475302D+01 MO Center= 5.7D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548748 8 F s 205 0.466712 8 F s 188 0.054012 7 C s 213 0.031590 8 F s Vector 9 Occ=2.000000D+00 E=-2.475266D+01 MO Center= 9.6D-01, 4.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052557 7 C s 242 0.031641 9 F s Vector 10 Occ=2.000000D+00 E=-2.474133D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466836 1 F s 10 0.027157 1 F s Vector 11 Occ=2.000000D+00 E=-2.474077D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466891 3 F s 68 0.026102 3 F s Vector 12 Occ=2.000000D+00 E=-1.047901D+01 MO Center= 7.1D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453210 13 C s 358 0.100722 13 C s 377 -0.026182 13 C dzz 372 -0.025205 13 C dxx 375 -0.025294 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042374D+01 MO Center= 1.1D+00, 7.8D-02, 3.8D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.560233 10 C s 263 0.448826 10 C s 271 0.100609 10 C s 175 0.076853 7 C s 176 0.061661 7 C s 290 -0.027205 10 C dzz 285 -0.025902 10 C dxx 288 -0.025005 10 C dyy Vector 14 Occ=2.000000D+00 E=-1.042309D+01 MO Center= 3.9D-01, -4.8D-01, -8.1D-01, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560202 7 C s 176 0.448754 7 C s 184 0.100572 7 C s 262 -0.076919 10 C s 263 -0.061520 10 C s 198 -0.026624 7 C dxx 203 -0.026057 7 C dzz 201 -0.025377 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041639D+01 MO Center= -1.2D+00, -2.6D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565423 4 C s 89 0.452981 4 C s 97 0.106466 4 C s 111 -0.027160 4 C dxx 114 -0.026919 4 C dyy 116 -0.026286 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039494D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453142 2 C s 39 0.091623 2 C s Vector 17 Occ=2.000000D+00 E=-1.368163D+00 MO Center= 6.8D-01, -3.8D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280401 16 F s 383 0.275773 14 F s 412 0.274836 15 F s 445 0.216720 16 F s 387 0.213473 14 F s 354 0.209887 13 C s 416 0.204969 15 F s 296 0.098853 11 F s 325 0.098226 12 F s 437 -0.094596 16 F s Vector 18 Occ=2.000000D+00 E=-1.341367D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.238851 8 F s 238 0.239835 9 F s 151 0.197767 6 F s 242 0.198425 9 F s 213 0.197311 8 F s 122 0.189295 5 F s 155 0.162373 6 F s 126 0.156303 5 F s 296 0.151091 11 F s 180 0.149116 7 C s Vector 19 Occ=2.000000D+00 E=-1.326810D+00 MO Center= 8.4D-02, -6.7D-03, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.261587 12 F s 296 -0.257754 11 F s 122 0.248592 5 F s 151 0.228390 6 F s 300 -0.202986 11 F s 329 -0.203848 12 F s 126 0.196895 5 F s 155 0.183363 6 F s 101 0.137592 4 C s 267 -0.127517 10 C s Vector 20 Occ=2.000000D+00 E=-1.312604D+00 MO Center= 1.8D-01, 1.4D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.267399 8 F s 238 0.241330 9 F s 325 -0.215973 12 F s 213 0.198744 8 F s 6 -0.197506 1 F s 242 0.184062 9 F s 64 -0.176621 3 F s 329 -0.158268 12 F s 296 -0.153299 11 F s 10 -0.150311 1 F s Vector 21 Occ=2.000000D+00 E=-1.304734D+00 MO Center= -1.2D+00, 9.2D-01, -9.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.309753 3 F s 6 0.307959 1 F s 10 0.228262 1 F s 68 0.229071 3 F s 122 -0.203492 5 F s 151 -0.169957 6 F s 126 -0.149013 5 F s 238 0.133529 9 F s 35 0.127191 2 C s 155 -0.120427 6 F s Vector 22 Occ=2.000000D+00 E=-1.278742D+00 MO Center= 4.2D-01, -2.6D-01, 1.6D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.403903 16 F s 383 -0.306767 14 F s 445 0.282803 16 F s 387 -0.208767 14 F s 296 -0.187433 11 F s 325 0.160366 12 F s 437 -0.133647 16 F s 300 -0.131604 11 F s 329 0.113046 12 F s 379 0.101237 14 F s Vector 23 Occ=2.000000D+00 E=-1.274051D+00 MO Center= 1.1D+00, -4.9D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.456798 15 F s 383 -0.322793 14 F s 416 0.318592 15 F s 387 -0.230836 14 F s 408 -0.150716 15 F s 441 -0.109980 16 F s 379 0.106833 14 F s 275 -0.103015 10 C s 407 -0.097961 15 F s 445 -0.078389 16 F s Vector 24 Occ=2.000000D+00 E=-1.268455D+00 MO Center= -2.7D-01, -5.9D-01, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.289188 6 F s 209 -0.248592 8 F s 122 -0.243095 5 F s 238 0.220435 9 F s 155 0.216406 6 F s 213 -0.183650 8 F s 126 -0.179446 5 F s 242 0.166504 9 F s 296 -0.148617 11 F s 325 0.137730 12 F s Vector 25 Occ=2.000000D+00 E=-1.264824D+00 MO Center= 3.5D-01, -2.0D-02, 7.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.302139 11 F s 325 -0.260895 12 F s 151 0.237932 6 F s 122 -0.220793 5 F s 300 0.216242 11 F s 441 0.194614 16 F s 329 -0.188317 12 F s 155 0.163467 6 F s 126 -0.157933 5 F s 445 0.137162 16 F s Vector 26 Occ=2.000000D+00 E=-1.261088D+00 MO Center= 5.3D-01, -5.0D-01, -8.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.324937 8 F s 238 -0.323047 9 F s 213 0.238410 8 F s 242 -0.237077 9 F s 325 0.203123 12 F s 296 -0.184661 11 F s 122 -0.175879 5 F s 151 0.152487 6 F s 329 0.152366 12 F s 300 -0.137155 11 F s Vector 27 Occ=2.000000D+00 E=-1.249151D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.402874 3 F s 6 0.393383 1 F s 68 -0.278923 3 F s 10 0.274590 1 F s 60 0.132712 3 F s 2 -0.129740 1 F s 151 0.129425 6 F s 122 -0.124294 5 F s 155 0.095560 6 F s 126 -0.094660 5 F s Vector 28 Occ=2.000000D+00 E=-8.606109D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289652 7 C s 267 0.264177 10 C s 93 0.244354 4 C s 275 -0.172852 10 C s 101 -0.165049 4 C s 43 0.155468 2 C s 362 0.140653 13 C s 354 0.134163 13 C s 188 -0.124870 7 C s 35 0.121076 2 C s Vector 29 Occ=2.000000D+00 E=-8.212550D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276886 4 C s 267 -0.254434 10 C s 35 0.241070 2 C s 354 -0.216545 13 C s 101 -0.188635 4 C s 275 0.160338 10 C s 151 -0.119651 6 F s 296 0.108066 11 F s 122 -0.104342 5 F s 155 -0.102925 6 F s Vector 30 Occ=2.000000D+00 E=-7.753185D-01 MO Center= -1.5D-01, 5.8D-02, -9.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.335178 7 C s 180 -0.292131 7 C s 35 0.254120 2 C s 354 0.250317 13 C s 362 -0.196036 13 C s 238 0.113826 9 F s 209 0.112886 8 F s 270 0.111251 10 C pz 43 -0.110399 2 C s 213 0.105690 8 F s Vector 31 Occ=2.000000D+00 E=-7.333367D-01 MO Center= 4.6D-02, -2.9D-02, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.487299 10 C s 101 -0.342976 4 C s 362 -0.325300 13 C s 354 0.242783 13 C s 43 0.222228 2 C s 267 -0.202452 10 C s 35 -0.198855 2 C s 93 0.182262 4 C s 181 -0.123185 7 C px 412 -0.098741 15 F s Vector 32 Occ=2.000000D+00 E=-6.961913D-01 MO Center= 1.5D-01, -1.7D-01, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.480400 7 C s 101 -0.430618 4 C s 275 -0.366497 10 C s 93 0.171298 4 C s 180 -0.168865 7 C s 362 0.169322 13 C s 43 0.145776 2 C s 354 -0.139022 13 C s 267 0.137044 10 C s 35 -0.128404 2 C s Vector 33 Occ=2.000000D+00 E=-6.634783D-01 MO Center= 1.6D-02, -1.0D-01, 6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.261770 4 C s 188 -0.230721 7 C s 275 0.179843 10 C s 43 -0.175319 2 C s 270 0.131779 10 C pz 357 -0.118591 13 C pz 94 0.112691 4 C px 35 0.110295 2 C s 125 0.110784 5 F pz 93 -0.106724 4 C s Vector 34 Occ=2.000000D+00 E=-6.540702D-01 MO Center= 8.5D-01, -1.9D-01, 7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.197561 13 C s 275 -0.163391 10 C s 188 -0.139964 7 C s 413 -0.137523 15 F px 268 0.114984 10 C px 415 -0.113492 15 F pz 412 -0.108734 15 F s 357 0.107557 13 C pz 355 0.104845 13 C px 416 -0.105092 15 F s Vector 35 Occ=2.000000D+00 E=-6.516208D-01 MO Center= 4.5D-01, -1.4D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.374715 7 C s 275 -0.338515 10 C s 442 0.181021 16 F px 327 -0.149524 12 F py 446 0.135416 16 F px 356 0.130324 13 C py 438 0.125838 16 F px 445 -0.125990 16 F s 362 0.122622 13 C s 355 -0.120743 13 C px Vector 36 Occ=2.000000D+00 E=-6.401002D-01 MO Center= -3.1D-01, -3.8D-01, 1.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.391961 4 C s 43 -0.267500 2 C s 211 -0.158415 8 F py 125 0.133865 5 F pz 97 0.128083 4 C s 215 -0.125354 8 F py 442 -0.123790 16 F px 182 0.112842 7 C py 207 -0.110040 8 F py 129 0.108972 5 F pz Vector 37 Occ=2.000000D+00 E=-6.336820D-01 MO Center= -2.1D-01, 1.6D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.298230 10 C s 188 0.295805 7 C s 9 -0.136282 1 F pz 37 0.131961 2 C py 39 -0.126534 2 C s 385 0.120140 14 F py 95 -0.114068 4 C py 13 -0.110311 1 F pz 184 0.108590 7 C s 241 -0.099208 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311362D-01 MO Center= -2.8D-01, -2.5D-01, 2.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224480 4 C s 188 -0.158334 7 C s 96 -0.149403 4 C pz 413 0.129826 15 F px 154 0.118558 6 F pz 153 0.112418 6 F py 355 -0.111271 13 C px 415 0.110590 15 F pz 416 0.105005 15 F s 385 0.101047 14 F py Vector 39 Occ=2.000000D+00 E=-6.135684D-01 MO Center= -2.8D-01, 3.0D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.186148 10 C s 67 0.125933 3 F pz 124 -0.111303 5 F py 327 0.110510 12 F py 43 -0.109950 2 C s 183 0.110117 7 C pz 38 -0.105406 2 C pz 154 0.105418 6 F pz 68 -0.099611 3 F s 240 0.099657 9 F py Vector 40 Occ=2.000000D+00 E=-6.092769D-01 MO Center= 6.8D-01, 2.4D-01, 8.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.224387 11 F px 301 0.165269 11 F px 101 -0.155297 4 C s 293 0.154739 11 F px 268 -0.153471 10 C px 275 0.134920 10 C s 327 -0.134589 12 F py 300 0.124106 11 F s 43 0.108016 2 C s 264 -0.101635 10 C px Vector 41 Occ=2.000000D+00 E=-6.008947D-01 MO Center= -2.8D-02, -7.4D-02, -8.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.212891 4 C s 241 -0.183108 9 F pz 211 0.177561 8 F py 188 -0.161574 7 C s 9 0.136559 1 F pz 245 -0.133928 9 F pz 182 -0.129877 7 C py 215 0.126467 8 F py 237 -0.126354 9 F pz 207 0.122214 8 F py Vector 42 Occ=2.000000D+00 E=-5.893732D-01 MO Center= -8.6D-01, 7.2D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193921 2 C px 67 0.171120 3 F pz 43 -0.157585 2 C s 7 0.154090 1 F px 39 -0.136608 2 C s 71 0.136319 3 F pz 11 0.130410 1 F px 32 0.130990 2 C px 188 -0.129057 7 C s 211 0.128522 8 F py Vector 43 Occ=2.000000D+00 E=-5.873686D-01 MO Center= -1.2D+00, 6.5D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198712 7 C s 9 -0.174690 1 F pz 38 0.165256 2 C pz 275 -0.152957 10 C s 65 0.139926 3 F px 154 0.137307 6 F pz 8 -0.136596 1 F py 13 -0.130720 1 F pz 96 -0.126009 4 C pz 5 -0.120145 1 F pz Vector 44 Occ=2.000000D+00 E=-5.289244D-01 MO Center= 1.1D+00, -1.4D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.356754 10 C s 188 -0.303391 7 C s 101 0.193459 4 C s 326 0.192736 12 F px 362 -0.175070 13 C s 330 0.169648 12 F px 298 0.161262 11 F py 415 -0.147981 15 F pz 302 0.139221 11 F py 386 -0.136607 14 F pz Vector 45 Occ=2.000000D+00 E=-5.218246D-01 MO Center= 7.8D-03, -4.4D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.252472 4 C s 43 -0.175177 2 C s 299 0.160619 11 F pz 152 -0.159375 6 F px 123 -0.150559 5 F px 239 -0.149368 9 F px 444 0.139830 16 F pz 127 -0.138961 5 F px 303 0.139612 11 F pz 156 -0.133604 6 F px Vector 46 Occ=2.000000D+00 E=-5.153283D-01 MO Center= 5.2D-01, -4.7D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.318198 7 C s 275 -0.246022 10 C s 443 -0.214060 16 F py 386 0.190510 14 F pz 447 -0.180384 16 F py 390 0.158021 14 F pz 439 -0.149381 16 F py 384 -0.147780 14 F px 101 -0.143557 4 C s 278 0.139494 10 C pz Vector 47 Occ=2.000000D+00 E=-5.145650D-01 MO Center= 2.4D-01, -2.5D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.431356 7 C s 101 -0.336917 4 C s 444 0.226738 16 F pz 448 0.190932 16 F pz 275 -0.185243 10 C s 440 0.157751 16 F pz 414 0.150820 15 F py 384 -0.142313 14 F px 328 0.141496 12 F pz 418 0.127452 15 F py Vector 48 Occ=2.000000D+00 E=-5.070343D-01 MO Center= -1.0D-01, -2.7D-01, 3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191052 14 F px 388 0.164153 14 F px 153 0.162942 6 F py 157 0.140667 6 F py 380 0.133549 14 F px 8 0.127618 1 F py 212 0.118351 8 F pz 414 -0.114055 15 F py 149 0.113350 6 F py 12 0.112527 1 F py Vector 49 Occ=2.000000D+00 E=-5.015998D-01 MO Center= -1.5D-01, 3.7D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.424571 7 C s 101 0.419682 4 C s 328 0.235172 12 F pz 189 0.214117 7 C px 332 0.208247 12 F pz 102 0.183597 4 C px 124 -0.165372 5 F py 324 0.164480 12 F pz 8 -0.145354 1 F py 128 -0.139880 5 F py Vector 50 Occ=2.000000D+00 E=-4.924946D-01 MO Center= 1.2D-01, 1.0D-01, 9.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.290344 7 C s 101 -0.190471 4 C s 66 -0.157956 3 F py 328 -0.152095 12 F pz 210 0.150431 8 F px 70 -0.139161 3 F py 332 -0.134265 12 F pz 214 0.126283 8 F px 275 -0.123360 10 C s 443 -0.111525 16 F py Vector 51 Occ=2.000000D+00 E=-4.876166D-01 MO Center= -9.9D-01, -4.3D-01, -8.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.506697 10 C s 188 -0.359808 7 C s 362 -0.250534 13 C s 101 0.246358 4 C s 152 0.213605 6 F px 123 -0.197380 5 F px 153 -0.179438 6 F py 156 0.180227 6 F px 127 -0.173837 5 F px 124 0.160020 5 F py Vector 52 Occ=2.000000D+00 E=-4.856356D-01 MO Center= 7.9D-01, -8.2D-02, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.562067 4 C s 43 -0.302033 2 C s 299 -0.230044 11 F pz 239 -0.223007 9 F px 303 -0.200673 11 F pz 243 -0.194251 9 F px 295 -0.160706 11 F pz 235 -0.155911 9 F px 444 -0.145412 16 F pz 448 -0.133554 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800075D-01 MO Center= 1.1D-01, -1.5D-01, 6.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.329807 10 C s 188 -0.239077 7 C s 386 -0.186155 14 F pz 390 -0.171158 14 F pz 413 -0.144348 15 F px 414 -0.135128 15 F py 212 0.132184 8 F pz 382 -0.130841 14 F pz 65 -0.128780 3 F px 216 0.123390 8 F pz Vector 54 Occ=2.000000D+00 E=-4.738018D-01 MO Center= 3.0D-01, -1.4D-01, -6.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.350180 10 C s 188 -0.267445 7 C s 210 0.209835 8 F px 362 -0.182229 13 C s 214 0.179824 8 F px 206 0.146452 8 F px 239 -0.141911 9 F px 443 0.134474 16 F py 65 -0.131045 3 F px 243 -0.122429 9 F px Vector 55 Occ=2.000000D+00 E=-4.706554D-01 MO Center= -2.1D-02, 3.9D-01, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.174901 1 F px 413 0.164151 15 F px 11 0.151527 1 F px 275 0.138164 10 C s 65 -0.136912 3 F px 417 0.137373 15 F px 299 -0.133280 11 F pz 415 -0.124484 15 F pz 3 0.122016 1 F px 69 -0.122403 3 F px Vector 56 Occ=2.000000D+00 E=-4.659761D-01 MO Center= -1.1D-01, -3.6D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.373120 7 C s 152 -0.163254 6 F px 210 0.151493 8 F px 101 -0.149316 4 C s 156 -0.144539 6 F px 153 -0.139083 6 F py 241 -0.134257 9 F pz 214 0.131036 8 F px 157 -0.125425 6 F py 326 0.125334 12 F px Vector 57 Occ=2.000000D+00 E=-4.634411D-01 MO Center= 5.6D-01, -2.5D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.234403 11 F py 302 0.208541 11 F py 294 0.163556 11 F py 414 -0.154645 15 F py 188 0.148553 7 C s 152 0.142064 6 F px 418 -0.136645 15 F py 125 -0.135592 5 F pz 156 0.128804 6 F px 129 -0.119201 5 F pz Vector 58 Occ=2.000000D+00 E=-4.575390D-01 MO Center= 4.6D-01, 1.9D-01, 2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.360004 10 C s 101 0.261642 4 C s 326 0.258772 12 F px 330 0.232643 12 F px 43 -0.197791 2 C s 322 0.181161 12 F px 298 -0.177841 11 F py 302 -0.157887 11 F py 362 -0.158413 13 C s 188 -0.135438 7 C s Vector 59 Occ=2.000000D+00 E=-4.569008D-01 MO Center= 3.2D-01, -2.7D-01, -5.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.309243 10 C s 240 0.268121 9 F py 244 0.236792 9 F py 212 -0.206960 8 F pz 236 0.186823 9 F py 216 -0.183615 8 F pz 208 -0.144575 8 F pz 188 -0.135229 7 C s 7 0.124423 1 F px 443 -0.123004 16 F py Vector 60 Occ=2.000000D+00 E=-4.534606D-01 MO Center= 2.1D-01, -2.9D-02, 7.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.184847 14 F px 414 0.179326 15 F py 388 0.165755 14 F px 418 0.159710 15 F py 101 0.155544 4 C s 443 -0.148991 16 F py 66 -0.137295 3 F py 447 -0.136283 16 F py 380 0.128851 14 F px 410 0.124810 15 F py Vector 61 Occ=2.000000D+00 E=-4.504580D-01 MO Center= -4.0D-01, 1.8D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225980 4 C s 414 0.157108 15 F py 362 -0.143233 13 C s 418 0.140934 15 F py 384 0.133910 14 F px 444 -0.130904 16 F pz 65 0.125690 3 F px 124 -0.125417 5 F py 66 0.124027 3 F py 388 0.122567 14 F px Vector 62 Occ=2.000000D+00 E=-4.469420D-01 MO Center= -1.2D+00, 1.1D+00, -7.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.219241 3 F pz 8 0.209963 1 F py 71 -0.192142 3 F pz 9 -0.189996 1 F pz 12 0.187917 1 F py 13 -0.165000 1 F pz 63 -0.151786 3 F pz 4 0.147150 1 F py 66 -0.141074 3 F py 153 -0.133929 6 F py Vector 63 Occ=2.000000D+00 E=-4.301653D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.189312 10 C s 7 0.159148 1 F px 239 -0.144647 9 F px 11 0.139253 1 F px 101 -0.138160 4 C s 123 0.137467 5 F px 243 -0.135404 9 F px 444 0.123119 16 F pz 127 0.120698 5 F px 65 0.118100 3 F px Vector 64 Occ=2.000000D+00 E=-3.978163D-01 MO Center= 2.7D-01, 2.4D-01, 3.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172211 10 C pz 328 -0.160130 12 F pz 299 -0.151835 11 F pz 332 -0.152222 12 F pz 303 -0.148628 11 F pz 362 0.144317 13 C s 275 -0.133086 10 C s 357 -0.118548 13 C pz 266 0.117230 10 C pz 65 -0.116274 3 F px Vector 65 Occ=2.000000D+00 E=-3.766263D-01 MO Center= -7.1D-01, 2.1D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.193552 4 C s 43 -0.166700 2 C s 181 -0.151152 7 C px 94 0.145178 4 C px 95 -0.136877 4 C py 65 0.122567 3 F px 275 -0.121026 10 C s 99 -0.119840 4 C py 7 0.119146 1 F px 239 0.116921 9 F px Vector 66 Occ=0.000000D+00 E=-1.574377D-02 MO Center= -1.3D+00, 9.2D-01, -9.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.557164 4 C s 43 -2.718155 2 C s 468 1.965152 17 H s 188 -1.869098 7 C s 275 -1.198626 10 C s 102 0.759816 4 C px 189 0.750478 7 C px 362 0.749047 13 C s 45 0.616525 2 C py 467 0.542978 17 H s Vector 67 Occ=0.000000D+00 E=-1.290281D-02 MO Center= -6.2D-02, -2.1D-01, -6.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.083789 2 C s 362 1.905151 13 C s 188 -1.469604 7 C s 101 -1.339280 4 C s 275 -1.089811 10 C s 103 -0.693873 4 C py 278 -0.591370 10 C pz 45 -0.506056 2 C py 184 0.499057 7 C s 365 -0.468960 13 C pz Vector 68 Occ=0.000000D+00 E=-4.164449D-03 MO Center= -2.5D+00, -2.9D-02, -7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.916627 17 H s 43 -2.506965 2 C s 188 -1.539681 7 C s 101 1.243869 4 C s 44 1.153246 2 C px 362 0.670716 13 C s 39 -0.568450 2 C s 190 -0.539016 7 C py 467 0.520213 17 H s 333 0.413599 12 F s Vector 69 Occ=0.000000D+00 E= 1.171375D-02 MO Center= 4.6D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.970798 10 C s 362 -2.887945 13 C s 43 -2.391700 2 C s 358 -1.483182 13 C s 276 -1.330857 10 C px 188 -1.303887 7 C s 277 -0.805260 10 C py 420 0.779120 15 F s 189 -0.684839 7 C px 468 0.604518 17 H s Vector 70 Occ=0.000000D+00 E= 3.076829D-02 MO Center= -5.2D-01, -7.2D-02, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.902422 4 C s 43 -4.730236 2 C s 103 1.925736 4 C py 362 -1.364725 13 C s 45 1.316179 2 C py 44 -1.304510 2 C px 102 1.299636 4 C px 191 1.225599 7 C pz 275 -0.906829 10 C s 184 -0.727430 7 C s Vector 71 Occ=0.000000D+00 E= 3.714609D-02 MO Center= -9.8D-01, 7.8D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.933037 4 C s 188 -5.047107 7 C s 43 -2.177311 2 C s 362 1.992718 13 C s 45 1.589153 2 C py 190 -1.293479 7 C py 103 1.285199 4 C py 39 1.198929 2 C s 358 1.040132 13 C s 72 -0.977818 3 F s Vector 72 Occ=0.000000D+00 E= 4.079067D-02 MO Center= 6.5D-01, -1.2D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.315886 13 C s 275 6.898443 10 C s 188 4.833897 7 C s 101 -3.555360 4 C s 365 3.126347 13 C pz 278 2.603959 10 C pz 358 1.605617 13 C s 190 1.521785 7 C py 276 -1.325256 10 C px 277 -1.292360 10 C py Vector 73 Occ=0.000000D+00 E= 5.061387D-02 MO Center= 2.5D-01, -1.7D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.601427 10 C s 43 9.186432 2 C s 188 -9.086697 7 C s 101 -5.399666 4 C s 362 -3.957831 13 C s 103 -3.620713 4 C py 191 -3.096366 7 C pz 276 -2.440147 10 C px 45 -2.064069 2 C py 468 -1.646361 17 H s Vector 74 Occ=0.000000D+00 E= 5.219397D-02 MO Center= -6.8D-02, 5.2D-01, 5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.004021 4 C s 275 -5.335989 10 C s 43 -4.354418 2 C s 362 3.018053 13 C s 188 -1.658031 7 C s 103 1.577685 4 C py 277 1.470739 10 C py 363 1.477277 13 C px 276 1.363201 10 C px 468 1.257402 17 H s Vector 75 Occ=0.000000D+00 E= 6.580418D-02 MO Center= 2.6D-01, 2.8D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.067905 10 C s 362 -4.473843 13 C s 276 -2.493414 10 C px 189 -1.457132 7 C px 45 1.212389 2 C py 102 -1.210558 4 C px 365 1.210578 13 C pz 188 -1.163829 7 C s 271 -1.055666 10 C s 43 -0.958403 2 C s Vector 76 Occ=0.000000D+00 E= 6.828685D-02 MO Center= 2.2D-02, -6.1D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.965449 7 C s 101 -18.133863 4 C s 275 -14.522211 10 C s 43 6.993275 2 C s 102 -4.411601 4 C px 362 4.340810 13 C s 276 3.560676 10 C px 190 3.256405 7 C py 191 3.121661 7 C pz 103 -2.997063 4 C py Vector 77 Occ=0.000000D+00 E= 7.235856D-02 MO Center= -3.9D-01, -4.9D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.328237 4 C s 188 -7.553766 7 C s 275 6.783523 10 C s 362 -4.452861 13 C s 43 -3.660576 2 C s 104 2.939324 4 C pz 191 -2.662219 7 C pz 103 1.731301 4 C py 102 1.577607 4 C px 277 -1.543209 10 C py Vector 78 Occ=0.000000D+00 E= 7.631927D-02 MO Center= -3.5D-01, 3.1D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.651661 4 C s 43 -14.377937 2 C s 188 -7.348783 7 C s 103 4.185655 4 C py 45 3.229078 2 C py 468 3.005921 17 H s 275 2.289396 10 C s 190 -1.815027 7 C py 364 -1.728572 13 C py 97 -1.609297 4 C s Vector 79 Occ=0.000000D+00 E= 9.023544D-02 MO Center= 1.7D-01, -5.4D-01, 4.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.726296 2 C s 104 1.665752 4 C pz 363 -1.641594 13 C px 101 -1.595293 4 C s 276 1.566606 10 C px 190 -1.298934 7 C py 364 1.254291 13 C py 46 -1.236043 2 C pz 102 1.185681 4 C px 191 1.117278 7 C pz Vector 80 Occ=0.000000D+00 E= 9.645128D-02 MO Center= -1.9D-01, -1.0D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.526597 2 C s 362 4.024271 13 C s 101 -3.414560 4 C s 468 -2.972827 17 H s 277 -2.229028 10 C py 365 -2.195475 13 C pz 188 -2.024362 7 C s 45 -1.989185 2 C py 184 -1.759928 7 C s 39 1.711162 2 C s Vector 81 Occ=0.000000D+00 E= 9.920553D-02 MO Center= -1.3D-01, 1.1D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.761441 10 C s 277 -3.709973 10 C py 43 -3.591359 2 C s 362 -3.266866 13 C s 191 -2.659691 7 C pz 102 -2.628777 4 C px 101 2.289098 4 C s 45 2.240562 2 C py 189 -1.928605 7 C px 188 -1.776782 7 C s Vector 82 Occ=0.000000D+00 E= 1.038660D-01 MO Center= -4.9D-01, 4.4D-01, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.760970 4 C s 275 -9.156298 10 C s 102 5.221119 4 C px 44 -4.560185 2 C px 276 3.290966 10 C px 468 -3.258477 17 H s 278 2.625216 10 C pz 277 2.172946 10 C py 43 -1.894501 2 C s 159 -1.471941 6 F s Vector 83 Occ=0.000000D+00 E= 1.061290D-01 MO Center= -1.4D+00, 1.5D-01, -6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.546327 4 C s 188 -12.907879 7 C s 43 -10.416444 2 C s 468 5.348693 17 H s 189 3.841832 7 C px 102 3.792678 4 C px 275 -2.235586 10 C s 362 1.997753 13 C s 104 -1.985781 4 C pz 44 1.844271 2 C px Vector 84 Occ=0.000000D+00 E= 1.100709D-01 MO Center= -4.2D-01, 4.8D-02, 2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.034923 10 C s 362 -12.263918 13 C s 188 -7.331617 7 C s 468 -4.054453 17 H s 365 3.985316 13 C pz 104 -3.168138 4 C pz 101 2.579256 4 C s 271 2.075769 10 C s 276 -2.054520 10 C px 44 -1.959552 2 C px Vector 85 Occ=0.000000D+00 E= 1.163482D-01 MO Center= -7.1D-01, 3.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.007355 2 C s 275 -4.190849 10 C s 101 -2.779557 4 C s 278 2.229209 10 C pz 45 -1.745211 2 C py 277 1.748262 10 C py 46 1.723988 2 C pz 276 1.539132 10 C px 364 -1.394332 13 C py 44 1.241571 2 C px Vector 86 Occ=0.000000D+00 E= 1.177694D-01 MO Center= -1.1D+00, 4.6D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.612551 4 C s 43 -10.059142 2 C s 103 4.667766 4 C py 468 -4.511977 17 H s 45 4.398101 2 C py 102 -3.823288 4 C px 44 -3.253058 2 C px 362 2.289642 13 C s 46 -1.686930 2 C pz 191 -1.506241 7 C pz Vector 87 Occ=0.000000D+00 E= 1.293121D-01 MO Center= 2.1D-01, 1.1D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.756842 10 C s 362 -22.127620 13 C s 188 -22.017064 7 C s 101 18.595970 4 C s 43 -12.253127 2 C s 191 -7.076843 7 C pz 278 6.362974 10 C pz 365 5.074953 13 C pz 276 -4.855655 10 C px 190 -4.503450 7 C py Vector 88 Occ=0.000000D+00 E= 1.407154D-01 MO Center= 4.9D-01, -1.3D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.966395 4 C s 188 -17.499607 7 C s 189 14.030784 7 C px 275 -7.693339 10 C s 102 6.566086 4 C px 43 -4.502364 2 C s 278 3.896933 10 C pz 276 -3.862802 10 C px 44 -3.134291 2 C px 190 3.025503 7 C py Vector 89 Occ=0.000000D+00 E= 1.502911D-01 MO Center= -8.1D-02, -1.1D-01, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 65.223998 7 C s 275 -39.725528 10 C s 101 -17.632236 4 C s 278 10.969226 10 C pz 102 -10.769824 4 C px 191 9.674768 7 C pz 43 -9.062235 2 C s 276 8.374884 10 C px 190 6.334114 7 C py 104 -5.233638 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569514D-01 MO Center= 3.4D-01, -1.2D-02, 2.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.409606 13 C s 43 -17.735845 2 C s 278 -13.254928 10 C pz 189 -9.873107 7 C px 103 8.614553 4 C py 275 -7.894708 10 C s 102 -7.824089 4 C px 190 -6.076642 7 C py 365 -5.516403 13 C pz 45 4.600889 2 C py Vector 91 Occ=0.000000D+00 E= 1.595332D-01 MO Center= 6.3D-01, -2.2D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.511126 4 C s 275 -38.529964 10 C s 362 13.825990 13 C s 189 13.000237 7 C px 188 -12.041156 7 C s 191 7.788138 7 C pz 102 7.738045 4 C px 277 7.722265 10 C py 276 4.690420 10 C px 190 -4.285449 7 C py Vector 92 Occ=0.000000D+00 E= 1.656185D-01 MO Center= 3.1D-01, 6.9D-02, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.825022 2 C s 188 15.961217 7 C s 362 -14.337322 13 C s 278 12.022521 10 C pz 275 -11.213258 10 C s 101 -8.603662 4 C s 103 -7.892945 4 C py 189 7.779157 7 C px 191 6.235610 7 C pz 102 5.832407 4 C px Vector 93 Occ=0.000000D+00 E= 1.709292D-01 MO Center= -5.1D-01, -2.7D-01, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.098418 2 C s 188 -29.871763 7 C s 101 -20.789169 4 C s 103 -12.444812 4 C py 362 11.597580 13 C s 45 -6.878036 2 C py 191 -6.647299 7 C pz 102 5.000453 4 C px 189 4.984813 7 C px 44 3.816976 2 C px Vector 94 Occ=0.000000D+00 E= 1.807745D-01 MO Center= 2.8D-01, -2.4D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.101623 7 C s 101 16.682926 4 C s 362 11.781533 13 C s 43 -7.130244 2 C s 278 -5.793479 10 C pz 103 3.393188 4 C py 365 -2.939883 13 C pz 190 -2.784982 7 C py 271 -1.923163 10 C s 102 1.634961 4 C px Vector 95 Occ=0.000000D+00 E= 1.864213D-01 MO Center= -5.8D-01, 7.0D-01, -5.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.784946 2 C s 362 -8.368352 13 C s 189 8.186991 7 C px 275 -7.953985 10 C s 102 7.351892 4 C px 278 5.917728 10 C pz 103 -4.953307 4 C py 188 -4.028145 7 C s 45 -3.903859 2 C py 191 3.857213 7 C pz Vector 96 Occ=0.000000D+00 E= 1.894089D-01 MO Center= 2.1D-02, -1.4D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.000838 10 C s 362 -31.508457 13 C s 188 -30.558854 7 C s 101 28.355073 4 C s 365 7.897974 13 C pz 276 -7.811907 10 C px 43 -6.481548 2 C s 102 6.376738 4 C px 278 5.005042 10 C pz 189 3.969217 7 C px Vector 97 Occ=0.000000D+00 E= 2.001056D-01 MO Center= -1.6D+00, 4.4D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.456849 4 C s 43 -29.740518 2 C s 188 -22.594994 7 C s 362 11.020205 13 C s 275 -9.431390 10 C s 103 8.830367 4 C py 45 6.450168 2 C py 102 5.434900 4 C px 278 -4.953173 10 C pz 97 -3.537382 4 C s Vector 98 Occ=0.000000D+00 E= 2.096601D-01 MO Center= -4.0D-01, 1.4D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.141123 4 C s 188 -17.599715 7 C s 43 -10.730336 2 C s 362 -7.990008 13 C s 275 6.332167 10 C s 102 6.289080 4 C px 189 6.225402 7 C px 468 4.330018 17 H s 39 -4.064131 2 C s 467 3.156098 17 H s Vector 99 Occ=0.000000D+00 E= 2.158615D-01 MO Center= 9.7D-02, -1.3D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 27.130923 10 C s 43 18.373590 2 C s 362 -17.383605 13 C s 101 -17.189804 4 C s 188 -7.757920 7 C s 103 -6.416717 4 C py 278 4.576181 10 C pz 276 -4.273359 10 C px 365 3.788058 13 C pz 45 -3.661448 2 C py Vector 100 Occ=0.000000D+00 E= 2.216869D-01 MO Center= -4.4D-01, 6.0D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.960428 2 C s 271 -3.320206 10 C s 362 -3.295268 13 C s 189 2.445765 7 C px 101 2.302259 4 C s 278 2.051449 10 C pz 275 1.895888 10 C s 39 1.814906 2 C s 190 1.823859 7 C py 102 1.811968 4 C px Vector 101 Occ=0.000000D+00 E= 2.313802D-01 MO Center= 5.4D-01, -1.6D-01, -3.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.774086 7 C s 275 -26.803426 10 C s 101 -13.745904 4 C s 191 6.565586 7 C pz 278 4.239690 10 C pz 43 3.972049 2 C s 362 3.845893 13 C s 277 3.695450 10 C py 271 -2.985184 10 C s 190 2.914238 7 C py Vector 102 Occ=0.000000D+00 E= 2.357192D-01 MO Center= -1.9D-01, 7.0D-02, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.755246 4 C s 188 -23.984768 7 C s 43 -13.480940 2 C s 275 11.528375 10 C s 102 4.398006 4 C px 189 4.176909 7 C px 362 -3.598624 13 C s 45 3.156643 2 C py 184 3.121688 7 C s 190 -2.738761 7 C py Vector 103 Occ=0.000000D+00 E= 2.388816D-01 MO Center= -4.3D-01, 6.4D-03, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.347088 7 C s 275 13.968673 10 C s 362 -11.846224 13 C s 101 -11.304791 4 C s 189 -6.478452 7 C px 97 -6.128242 4 C s 43 -5.179355 2 C s 102 -4.547862 4 C px 39 4.495716 2 C s 365 3.319169 13 C pz Vector 104 Occ=0.000000D+00 E= 2.461297D-01 MO Center= 3.5D-01, 1.7D-01, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.456232 4 C s 358 9.480869 13 C s 43 -9.171601 2 C s 362 -8.792613 13 C s 275 7.003423 10 C s 188 4.799876 7 C s 278 4.075943 10 C pz 449 -3.384201 16 F s 420 -2.858801 15 F s 365 2.718763 13 C pz Vector 105 Occ=0.000000D+00 E= 2.496555D-01 MO Center= -2.1D-01, 2.7D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.634627 4 C s 275 -22.812910 10 C s 43 -12.058499 2 C s 189 6.517401 7 C px 362 5.458839 13 C s 191 4.919927 7 C pz 277 4.588211 10 C py 103 3.744598 4 C py 358 -3.714608 13 C s 102 3.600068 4 C px Vector 106 Occ=0.000000D+00 E= 2.533194D-01 MO Center= 1.2D-01, -1.1D-01, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.301240 10 C s 188 -6.949378 7 C s 43 5.332573 2 C s 101 -3.520882 4 C s 362 -2.750672 13 C s 276 -2.664698 10 C px 97 2.174438 4 C s 130 -1.867600 5 F s 103 -1.712591 4 C py 104 -1.546237 4 C pz Vector 107 Occ=0.000000D+00 E= 2.653561D-01 MO Center= 8.5D-02, -4.6D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.384019 4 C s 188 -11.105220 7 C s 43 -7.281725 2 C s 358 6.340919 13 C s 184 -5.382343 7 C s 102 2.878790 4 C px 189 2.787953 7 C px 246 2.666764 9 F s 97 -2.372291 4 C s 391 -2.068305 14 F s Vector 108 Occ=0.000000D+00 E= 2.707613D-01 MO Center= 4.5D-01, -3.4D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.210568 4 C s 188 -21.772301 7 C s 275 17.861306 10 C s 43 -16.326113 2 C s 362 -10.070563 13 C s 184 6.220486 7 C s 102 4.123460 4 C px 189 3.962502 7 C px 103 3.840527 4 C py 276 -3.539826 10 C px Vector 109 Occ=0.000000D+00 E= 2.742504D-01 MO Center= 6.0D-01, 6.7D-01, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.106156 10 C s 188 12.841526 7 C s 271 6.430245 10 C s 101 -6.179631 4 C s 362 5.051771 13 C s 39 -3.565767 2 C s 43 3.249249 2 C s 276 3.040896 10 C px 97 -2.759807 4 C s 304 -2.575591 11 F s Vector 110 Occ=0.000000D+00 E= 2.816061D-01 MO Center= -5.4D-02, -5.3D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.587452 10 C s 362 -16.975847 13 C s 101 -14.508481 4 C s 189 -5.336616 7 C px 365 4.988312 13 C pz 191 -4.735192 7 C pz 276 -4.330747 10 C px 43 3.961469 2 C s 277 -3.953387 10 C py 358 3.843363 13 C s Vector 111 Occ=0.000000D+00 E= 2.913781D-01 MO Center= -9.4D-03, 3.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.046892 7 C s 101 22.604337 4 C s 275 -11.487434 10 C s 189 8.679952 7 C px 39 -8.420333 2 C s 102 6.827194 4 C px 271 -5.131532 10 C s 468 5.068164 17 H s 44 4.552245 2 C px 304 3.613053 11 F s Vector 112 Occ=0.000000D+00 E= 3.023722D-01 MO Center= -3.3D-01, -3.5D-01, -9.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.699653 7 C s 101 -17.718655 4 C s 275 -12.574266 10 C s 102 -4.910451 4 C px 191 4.436690 7 C pz 276 3.584109 10 C px 190 3.458926 7 C py 278 3.427704 10 C pz 103 -3.375015 4 C py 189 -2.938728 7 C px Vector 113 Occ=0.000000D+00 E= 3.103410D-01 MO Center= 1.7D-01, -3.6D-01, 6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.538759 7 C s 275 -18.733042 10 C s 101 12.553356 4 C s 43 -8.909722 2 C s 97 6.720863 4 C s 191 6.681437 7 C pz 278 5.783873 10 C pz 362 -5.446760 13 C s 159 -3.559527 6 F s 184 -3.374899 7 C s Vector 114 Occ=0.000000D+00 E= 3.130474D-01 MO Center= -2.9D-02, -5.1D-01, -7.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.013291 7 C s 275 -13.485226 10 C s 191 4.390228 7 C pz 43 -4.358096 2 C s 358 -3.581093 13 C s 190 3.329932 7 C py 101 3.268562 4 C s 103 2.801965 4 C py 276 2.739682 10 C px 246 -2.393163 9 F s Vector 115 Occ=0.000000D+00 E= 3.171110D-01 MO Center= 2.4D-01, 4.8D-01, -5.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.118897 10 C s 184 4.299377 7 C s 101 -4.159164 4 C s 276 -2.351009 10 C px 39 -2.227627 2 C s 104 -2.124379 4 C pz 358 2.042536 13 C s 102 -1.981527 4 C px 72 1.964143 3 F s 97 -1.873304 4 C s Vector 116 Occ=0.000000D+00 E= 3.213064D-01 MO Center= 8.4D-01, 2.4D-01, 8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.583958 10 C s 101 -8.327867 4 C s 188 5.143454 7 C s 276 -3.992134 10 C px 362 -3.510001 13 C s 189 -2.824392 7 C px 391 -2.769600 14 F s 39 -2.680516 2 C s 184 -2.551003 7 C s 333 -2.367362 12 F s Vector 117 Occ=0.000000D+00 E= 3.271007D-01 MO Center= 5.4D-01, 3.1D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.465776 10 C s 358 -3.646409 13 C s 44 2.965085 2 C px 101 -2.696679 4 C s 39 -2.320476 2 C s 188 -2.256537 7 C s 468 2.137086 17 H s 184 -1.961681 7 C s 190 -1.951030 7 C py 363 1.813794 13 C px Vector 118 Occ=0.000000D+00 E= 3.308682D-01 MO Center= 3.2D-01, -4.7D-01, 9.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.204295 4 C s 43 -4.582842 2 C s 362 -4.506949 13 C s 188 3.249003 7 C s 278 2.912249 10 C pz 102 2.319109 4 C px 97 -2.014126 4 C s 39 -1.609127 2 C s 275 -1.570492 10 C s 358 1.566081 13 C s Vector 119 Occ=0.000000D+00 E= 3.342697D-01 MO Center= 4.8D-01, 1.7D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.246334 4 C s 362 -7.997892 13 C s 278 6.311471 10 C pz 102 3.666514 4 C px 43 -3.611372 2 C s 97 3.213413 4 C s 189 2.808442 7 C px 271 -2.534462 10 C s 159 -2.385932 6 F s 103 2.217043 4 C py Vector 120 Occ=0.000000D+00 E= 3.398078D-01 MO Center= -3.0D-01, -1.7D-01, -3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.605996 10 C s 362 -13.756503 13 C s 101 -5.736845 4 C s 188 5.264244 7 C s 102 -4.069688 4 C px 277 -3.323247 10 C py 278 3.319405 10 C pz 365 2.805157 13 C pz 276 -2.603640 10 C px 304 -2.341927 11 F s Vector 121 Occ=0.000000D+00 E= 3.520672D-01 MO Center= -6.4D-01, -2.8D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.903631 2 C s 101 -10.496735 4 C s 275 -4.241496 10 C s 102 3.431093 4 C px 103 -3.363385 4 C py 39 2.865772 2 C s 188 2.691014 7 C s 104 2.656330 4 C pz 45 -2.358805 2 C py 14 -2.339129 1 F s Vector 122 Occ=0.000000D+00 E= 3.556190D-01 MO Center= -1.7D-01, 2.7D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -3.727362 13 C s 101 3.690908 4 C s 43 -2.862538 2 C s 97 -2.849332 4 C s 278 2.140242 10 C pz 14 -2.007419 1 F s 44 1.963240 2 C px 468 1.929767 17 H s 39 -1.673198 2 C s 188 1.631436 7 C s Vector 123 Occ=0.000000D+00 E= 3.559470D-01 MO Center= -3.6D-01, 8.1D-01, -8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.500947 4 C px 271 -3.505968 10 C s 43 -2.882634 2 C s 101 2.671226 4 C s 191 2.273368 7 C pz 72 2.119509 3 F s 217 -1.901136 8 F s 190 -1.848840 7 C py 278 -1.800032 10 C pz 188 -1.673237 7 C s Vector 124 Occ=0.000000D+00 E= 3.633702D-01 MO Center= 1.1D-01, -4.3D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.302574 7 C pz 43 4.096206 2 C s 189 4.072115 7 C px 101 -3.600641 4 C s 362 -2.954279 13 C s 130 2.298859 5 F s 104 -2.261693 4 C pz 103 -2.114483 4 C py 188 2.013447 7 C s 333 -2.013120 12 F s Vector 125 Occ=0.000000D+00 E= 3.673885D-01 MO Center= 4.3D-02, -6.3D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.818905 10 C s 188 -5.992801 7 C s 101 4.967325 4 C s 190 -3.922582 7 C py 362 -3.786009 13 C s 102 -3.488685 4 C px 278 3.143652 10 C pz 43 -2.852337 2 C s 39 2.694946 2 C s 246 2.502345 9 F s Vector 126 Occ=0.000000D+00 E= 3.721814D-01 MO Center= -2.6D-02, 6.3D-02, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.357331 2 C s 101 -9.666900 4 C s 103 -4.821711 4 C py 39 4.647016 2 C s 97 -4.579387 4 C s 277 -4.253687 10 C py 278 -3.395072 10 C pz 190 2.961144 7 C py 364 2.895865 13 C py 391 2.336386 14 F s Vector 127 Occ=0.000000D+00 E= 3.736227D-01 MO Center= -9.7D-01, 6.8D-01, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -8.819679 13 C s 43 8.287557 2 C s 275 4.393076 10 C s 468 -4.358365 17 H s 97 4.000572 4 C s 184 -2.565777 7 C s 365 2.438919 13 C pz 358 2.414223 13 C s 44 -2.212006 2 C px 14 -2.131122 1 F s Vector 128 Occ=0.000000D+00 E= 3.840187D-01 MO Center= 9.1D-02, 1.9D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.984612 10 C s 362 -6.389931 13 C s 276 -5.820839 10 C px 43 -5.306982 2 C s 104 4.716590 4 C pz 184 -4.647061 7 C s 271 3.109195 10 C s 101 3.084653 4 C s 191 -2.881694 7 C pz 189 2.697249 7 C px Vector 129 Occ=0.000000D+00 E= 3.861519D-01 MO Center= -1.7D-01, 1.1D-01, -1.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.130907 2 C s 101 -6.283770 4 C s 189 5.323289 7 C px 104 -5.234145 4 C pz 103 -4.115317 4 C py 39 3.927776 2 C s 188 3.828093 7 C s 278 3.695792 10 C pz 275 -3.629555 10 C s 191 3.462119 7 C pz Vector 130 Occ=0.000000D+00 E= 3.941912D-01 MO Center= -4.0D-01, 5.3D-01, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.009954 4 C s 43 -21.729995 2 C s 275 -8.468446 10 C s 362 -7.512780 13 C s 188 6.653198 7 C s 191 3.880875 7 C pz 45 3.675479 2 C py 420 3.590471 15 F s 189 3.562418 7 C px 271 3.341055 10 C s Vector 131 Occ=0.000000D+00 E= 4.062713D-01 MO Center= 1.5D-01, -3.6D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.264935 7 C s 43 16.896355 2 C s 189 12.704944 7 C px 275 -10.327170 10 C s 103 -9.012923 4 C py 102 7.313224 4 C px 101 7.141546 4 C s 362 5.952467 13 C s 278 5.811939 10 C pz 190 5.006696 7 C py Vector 132 Occ=0.000000D+00 E= 4.092778D-01 MO Center= -1.1D-01, -1.0D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.495946 7 C s 275 -21.843661 10 C s 278 10.865629 10 C pz 191 7.583216 7 C pz 190 7.417574 7 C py 362 -6.779871 13 C s 101 -5.465626 4 C s 104 -4.342141 4 C pz 189 3.697362 7 C px 246 -3.391572 9 F s Vector 133 Occ=0.000000D+00 E= 4.136567D-01 MO Center= -1.1D-01, 2.2D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -29.531467 10 C s 188 28.959183 7 C s 362 13.362547 13 C s 101 -12.155242 4 C s 43 11.386910 2 C s 191 7.275446 7 C pz 271 -4.118063 10 C s 276 3.945172 10 C px 72 -3.555546 3 F s 277 3.527372 10 C py Vector 134 Occ=0.000000D+00 E= 4.178650D-01 MO Center= 2.6D-01, 1.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.140157 4 C s 188 -33.626013 7 C s 43 -17.753952 2 C s 362 10.589681 13 C s 275 -9.543429 10 C s 189 8.783362 7 C px 102 6.506861 4 C px 103 6.352762 4 C py 278 -5.253287 10 C pz 190 -4.630598 7 C py Vector 135 Occ=0.000000D+00 E= 4.238377D-01 MO Center= 3.8D-01, -2.1D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.071671 7 C s 101 -19.533810 4 C s 275 -17.526368 10 C s 43 9.293176 2 C s 271 6.841720 10 C s 190 5.521829 7 C py 358 -4.350139 13 C s 103 -4.045309 4 C py 304 -3.704472 11 F s 278 3.570383 10 C pz Vector 136 Occ=0.000000D+00 E= 4.283732D-01 MO Center= 2.6D-01, -3.9D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.779675 7 C s 101 -21.061216 4 C s 275 -20.545720 10 C s 276 5.728407 10 C px 278 5.288792 10 C pz 102 -5.253223 4 C px 97 4.702722 4 C s 449 4.478616 16 F s 43 4.081714 2 C s 362 -3.687187 13 C s Vector 137 Occ=0.000000D+00 E= 4.411267D-01 MO Center= -1.6D-02, -1.1D-01, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.287196 10 C s 362 -24.836122 13 C s 101 -20.559234 4 C s 43 20.431947 2 C s 188 -14.525525 7 C s 103 -9.348647 4 C py 276 -6.025050 10 C px 278 5.599598 10 C pz 365 5.190115 13 C pz 45 -4.833240 2 C py Vector 138 Occ=0.000000D+00 E= 4.425785D-01 MO Center= -2.8D-02, -6.4D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 55.919691 7 C s 275 -43.324541 10 C s 101 -36.328831 4 C s 362 30.851503 13 C s 102 -11.756329 4 C px 189 -10.554621 7 C px 43 -8.600307 2 C s 365 -7.436195 13 C pz 184 -6.892529 7 C s 276 6.669993 10 C px Vector 139 Occ=0.000000D+00 E= 4.529322D-01 MO Center= 3.7D-01, 2.3D-02, 2.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.508825 10 C s 188 -24.247257 7 C s 362 -18.487217 13 C s 101 -15.782211 4 C s 191 -9.026831 7 C pz 43 8.530606 2 C s 276 -6.202706 10 C px 189 -5.824860 7 C px 277 -5.508419 10 C py 365 4.123520 13 C pz Vector 140 Occ=0.000000D+00 E= 4.603246D-01 MO Center= 2.8D-01, 3.0D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.178387 10 C s 188 -24.214030 7 C s 43 -12.788233 2 C s 189 -9.900034 7 C px 191 -9.875777 7 C pz 278 -7.209646 10 C pz 276 -6.692006 10 C px 102 -5.810363 4 C px 277 -5.157564 10 C py 362 -3.968259 13 C s Vector 141 Occ=0.000000D+00 E= 4.694442D-01 MO Center= -4.0D-02, -1.9D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.369561 10 C s 188 -27.681961 7 C s 101 26.205880 4 C s 362 -21.055106 13 C s 43 -12.232188 2 C s 184 -10.490866 7 C s 276 -7.277102 10 C px 365 4.923169 13 C pz 333 -4.895292 12 F s 102 4.277855 4 C px Vector 142 Occ=0.000000D+00 E= 4.796648D-01 MO Center= -2.0D-01, -8.6D-02, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.181520 7 C s 101 -29.696739 4 C s 362 -15.373658 13 C s 275 13.514257 10 C s 184 12.008122 7 C s 97 -11.509898 4 C s 102 -7.437500 4 C px 246 -6.985325 9 F s 189 -6.331602 7 C px 278 6.327750 10 C pz Vector 143 Occ=0.000000D+00 E= 4.839102D-01 MO Center= 4.7D-01, -1.6D-01, -5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.933337 4 C s 362 15.423262 13 C s 43 -12.819396 2 C s 188 -11.046243 7 C s 275 -9.415101 10 C s 278 -7.088108 10 C pz 103 5.556953 4 C py 190 -4.804426 7 C py 217 3.240612 8 F s 333 3.234860 12 F s Vector 144 Occ=0.000000D+00 E= 5.017505D-01 MO Center= -2.1D-01, 1.8D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 46.855727 4 C s 43 -32.350818 2 C s 275 21.265793 10 C s 362 -18.960660 13 C s 103 8.801285 4 C py 39 -8.240914 2 C s 184 -7.668771 7 C s 188 -7.118960 7 C s 45 6.356110 2 C py 130 -5.312936 5 F s Vector 145 Occ=0.000000D+00 E= 5.075071D-01 MO Center= -3.4D-01, 4.0D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.869261 10 C s 101 19.313544 4 C s 188 -18.209350 7 C s 362 -15.227267 13 C s 97 9.446923 4 C s 43 -7.412479 2 C s 333 -6.771845 12 F s 130 -5.818045 5 F s 276 -5.402616 10 C px 277 -4.576312 10 C py Vector 146 Occ=0.000000D+00 E= 5.209535D-01 MO Center= 3.3D-01, -2.1D-01, 7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.885767 7 C s 362 -18.595943 13 C s 101 -16.991296 4 C s 271 -16.211755 10 C s 97 -7.505672 4 C s 278 7.293291 10 C pz 217 -6.936542 8 F s 190 6.422488 7 C py 102 -6.373841 4 C px 189 -6.393558 7 C px Vector 147 Occ=0.000000D+00 E= 5.333740D-01 MO Center= 5.4D-02, 4.6D-02, -9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.094216 4 C s 271 15.283584 10 C s 275 -9.846189 10 C s 184 -9.571528 7 C s 43 -9.509672 2 C s 39 -7.179369 2 C s 358 -5.791062 13 C s 103 5.031906 4 C py 333 -4.593075 12 F s 130 -4.522125 5 F s Vector 148 Occ=0.000000D+00 E= 5.497393D-01 MO Center= -1.1D+00, 3.0D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 57.484339 4 C s 43 -36.238206 2 C s 275 -18.748677 10 C s 358 11.754010 13 C s 39 -10.158304 2 C s 103 10.182176 4 C py 45 6.898460 2 C py 188 -6.263174 7 C s 189 6.193664 7 C px 191 5.250793 7 C pz Vector 149 Occ=0.000000D+00 E= 5.653559D-01 MO Center= -6.7D-01, 4.8D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.974059 7 C s 358 -9.461014 13 C s 97 8.261132 4 C s 101 7.260901 4 C s 274 6.596353 10 C pz 43 -4.394238 2 C s 39 -3.915814 2 C s 42 3.900274 2 C pz 14 -3.310943 1 F s 361 3.041417 13 C pz Vector 150 Occ=0.000000D+00 E= 5.695165D-01 MO Center= -6.8D-01, 5.0D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.843146 10 C s 188 -10.918803 7 C s 358 -9.619101 13 C s 362 -8.473033 13 C s 97 5.325018 4 C s 271 4.498280 10 C s 39 4.434948 2 C s 101 4.160823 4 C s 449 4.137376 16 F s 467 3.605168 17 H s Vector 151 Occ=0.000000D+00 E= 5.911990D-01 MO Center= -1.1D+00, 1.4D-01, -6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.544182 4 C s 43 -11.275977 2 C s 39 7.810087 2 C s 97 -7.257865 4 C s 275 -5.268003 10 C s 358 -4.417521 13 C s 188 -4.235293 7 C s 184 -4.022412 7 C s 98 3.639070 4 C px 102 3.351350 4 C px Vector 152 Occ=0.000000D+00 E= 6.129680D-01 MO Center= -9.9D-01, 6.0D-01, -8.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.156347 7 C s 184 -15.046254 7 C s 362 -9.736710 13 C s 39 -9.068004 2 C s 275 8.926203 10 C s 43 -8.595484 2 C s 271 6.920112 10 C s 101 -5.569080 4 C s 358 5.486174 13 C s 41 -5.021070 2 C py Vector 153 Occ=0.000000D+00 E= 6.265477D-01 MO Center= -7.8D-02, -4.4D-02, 3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.000012 4 C s 184 -9.449605 7 C s 358 -7.763515 13 C s 271 -5.600821 10 C s 275 -5.506158 10 C s 101 5.303294 4 C s 391 5.210146 14 F s 43 5.134807 2 C s 185 4.920190 7 C px 93 -4.812566 4 C s Vector 154 Occ=0.000000D+00 E= 6.316361D-01 MO Center= -1.4D-01, 1.9D-01, 5.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.003763 10 C s 275 14.609330 10 C s 188 -14.495010 7 C s 184 -11.298935 7 C s 358 7.826336 13 C s 101 6.951775 4 C s 97 5.040801 4 C s 449 -4.726503 16 F s 361 4.477772 13 C pz 420 -4.231910 15 F s Vector 155 Occ=0.000000D+00 E= 6.410443D-01 MO Center= 3.2D-01, -3.5D-01, 8.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.912720 13 C s 39 8.561372 2 C s 101 -6.007962 4 C s 354 -4.565179 13 C s 99 -4.525519 4 C py 420 -4.269681 15 F s 41 -3.819943 2 C py 273 3.147341 10 C py 43 3.131070 2 C s 98 3.141386 4 C px Vector 156 Occ=0.000000D+00 E= 6.465658D-01 MO Center= 3.0D-01, -1.9D-01, 8.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.171423 13 C s 97 12.760055 4 C s 275 12.058212 10 C s 184 -10.632822 7 C s 101 -10.159766 4 C s 362 -6.531534 13 C s 274 -5.675161 10 C pz 271 -5.643735 10 C s 185 -5.138981 7 C px 391 -5.061953 14 F s Vector 157 Occ=0.000000D+00 E= 6.597480D-01 MO Center= -9.7D-02, -4.8D-01, -3.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.695910 7 C s 188 8.396137 7 C s 271 -4.861181 10 C s 180 -4.618643 7 C s 130 -4.395561 5 F s 246 -4.349921 9 F s 361 -4.056562 13 C pz 72 3.778426 3 F s 43 -3.470982 2 C s 449 3.484223 16 F s Vector 158 Occ=0.000000D+00 E= 6.716153D-01 MO Center= 5.8D-01, -1.3D-01, 6.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.295470 7 C s 275 15.939503 10 C s 188 -14.698275 7 C s 358 11.589167 13 C s 101 10.165753 4 C s 362 -6.267594 13 C s 43 -6.135290 2 C s 246 -6.060989 9 F s 97 -5.291274 4 C s 180 -4.938513 7 C s Vector 159 Occ=0.000000D+00 E= 6.778118D-01 MO Center= -5.1D-01, 3.8D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.005033 10 C s 39 15.661975 2 C s 101 -12.555074 4 C s 97 -10.008299 4 C s 188 6.620181 7 C s 358 -6.622959 13 C s 43 6.430990 2 C s 14 -6.026941 1 F s 304 -5.370714 11 F s 267 -4.891970 10 C s Vector 160 Occ=0.000000D+00 E= 6.885306D-01 MO Center= -6.1D-02, 4.0D-01, -5.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.367448 2 C s 101 13.768883 4 C s 275 12.836939 10 C s 362 -11.149680 13 C s 358 9.616697 13 C s 43 -8.633773 2 C s 184 7.379897 7 C s 188 7.219736 7 C s 72 -6.507086 3 F s 304 -5.551803 11 F s Vector 161 Occ=0.000000D+00 E= 6.960355D-01 MO Center= -1.9D-01, -1.9D-01, -4.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.504306 7 C s 97 22.552443 4 C s 271 21.351266 10 C s 101 -14.476239 4 C s 184 -13.517354 7 C s 39 -12.809871 2 C s 358 -10.761015 13 C s 333 -6.718443 12 F s 304 -6.671510 11 F s 362 -6.116991 13 C s Vector 162 Occ=0.000000D+00 E= 7.139206D-01 MO Center= 2.6D-02, 1.9D-01, 9.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -20.284971 13 C s 101 19.090378 4 C s 271 15.290596 10 C s 43 -11.896781 2 C s 275 -8.774972 10 C s 97 6.138386 4 C s 159 -5.689774 6 F s 420 5.480533 15 F s 103 4.992644 4 C py 354 4.823172 13 C s Vector 163 Occ=0.000000D+00 E= 7.287354D-01 MO Center= 3.5D-01, -1.1D-01, -1.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.248322 10 C s 97 13.857621 4 C s 271 -12.836033 10 C s 188 -12.491835 7 C s 362 -10.183999 13 C s 39 -7.648352 2 C s 184 6.045438 7 C s 333 5.944643 12 F s 217 -4.174999 8 F s 276 -4.184832 10 C px Vector 164 Occ=0.000000D+00 E= 7.508387D-01 MO Center= 2.8D-01, -2.4D-01, 5.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.976116 10 C s 188 22.473628 7 C s 101 -12.352524 4 C s 184 -10.695096 7 C s 39 10.096434 2 C s 97 9.669122 4 C s 271 -8.602403 10 C s 43 7.931589 2 C s 130 -5.296583 5 F s 360 5.249574 13 C py Vector 165 Occ=0.000000D+00 E= 7.731868D-01 MO Center= -1.4D-01, 5.2D-03, 1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.112318 7 C s 39 -16.926250 2 C s 101 11.029496 4 C s 358 -9.938814 13 C s 275 9.821930 10 C s 188 -9.101942 7 C s 180 -5.545643 7 C s 43 -5.455277 2 C s 217 -5.275071 8 F s 246 -4.474554 9 F s Vector 166 Occ=0.000000D+00 E= 7.855172D-01 MO Center= -9.3D-01, 3.9D-01, -5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.966334 13 C s 39 -11.010631 2 C s 275 -10.776258 10 C s 188 9.798472 7 C s 271 -7.909094 10 C s 97 7.424993 4 C s 14 6.119622 1 F s 362 5.553213 13 C s 130 -4.771008 5 F s 354 -4.069619 13 C s Vector 167 Occ=0.000000D+00 E= 8.001638D-01 MO Center= -1.4D-01, 3.1D-02, 1.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.371468 4 C s 39 -22.057153 2 C s 358 18.936292 13 C s 271 -18.398954 10 C s 184 -11.764591 7 C s 43 -6.793916 2 C s 101 6.075425 4 C s 93 -5.795552 4 C s 275 5.588767 10 C s 449 -5.426724 16 F s Vector 168 Occ=0.000000D+00 E= 8.027006D-01 MO Center= 5.0D-01, 2.8D-03, 4.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.383115 10 C s 275 -8.197185 10 C s 358 -8.101485 13 C s 97 -7.064365 4 C s 39 -5.599264 2 C s 273 -4.509627 10 C py 359 -4.093736 13 C px 362 3.845030 13 C s 185 -3.602998 7 C px 188 3.611964 7 C s Vector 169 Occ=0.000000D+00 E= 8.173213D-01 MO Center= -1.3D-01, -2.1D-01, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.327425 7 C s 271 -21.793851 10 C s 101 -12.564649 4 C s 39 -12.482888 2 C s 43 8.606443 2 C s 97 -6.329993 4 C s 358 5.163193 13 C s 187 5.068884 7 C pz 180 -5.011872 7 C s 159 4.724143 6 F s Vector 170 Occ=0.000000D+00 E= 8.931739D-01 MO Center= -3.5D-01, 1.3D-01, -2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.715729 4 C s 275 -5.345824 10 C s 185 -4.100635 7 C px 188 -3.834541 7 C s 130 -3.196169 5 F s 98 -3.104902 4 C px 358 -3.033945 13 C s 189 3.010338 7 C px 102 2.839495 4 C px 186 -2.709053 7 C py Vector 171 Occ=0.000000D+00 E= 9.165374D-01 MO Center= -2.6D-01, 9.5D-02, -6.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.201956 10 C s 97 10.007841 4 C s 186 7.214690 7 C py 100 5.878363 4 C pz 39 -4.734209 2 C s 130 -4.642436 5 F s 246 -4.325422 9 F s 101 4.293644 4 C s 273 -4.295792 10 C py 272 3.790897 10 C px Vector 172 Occ=0.000000D+00 E= 9.768683D-01 MO Center= -5.1D-01, 2.5D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.268691 2 C s 271 6.666530 10 C s 275 5.551255 10 C s 40 4.698909 2 C px 362 -4.130097 13 C s 101 4.074311 4 C s 333 -4.057506 12 F s 273 3.763810 10 C py 98 -3.569639 4 C px 184 -3.148170 7 C s Vector 173 Occ=0.000000D+00 E= 9.832437D-01 MO Center= -5.4D-01, 2.8D-01, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 7.003530 13 C s 271 -6.295257 10 C s 188 -3.590337 7 C s 39 -3.206929 2 C s 97 2.757283 4 C s 275 2.637174 10 C s 184 2.606442 7 C s 304 2.468868 11 F s 100 2.387987 4 C pz 43 2.259091 2 C s Vector 174 Occ=0.000000D+00 E= 9.969124D-01 MO Center= -8.7D-01, 3.1D-01, -6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.280605 10 C s 188 -6.412172 7 C s 362 -6.323822 13 C s 101 5.326298 4 C s 100 4.220100 4 C pz 186 -3.687163 7 C py 159 3.634420 6 F s 187 -2.655574 7 C pz 42 -2.310507 2 C pz 97 2.214243 4 C s Vector 175 Occ=0.000000D+00 E= 1.021949D+00 MO Center= -5.2D-02, -7.5D-02, 5.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.918488 2 C s 97 -7.646307 4 C s 358 -6.097595 13 C s 362 -5.458501 13 C s 184 4.481551 7 C s 275 4.470691 10 C s 272 -4.024623 10 C px 99 -3.998759 4 C py 188 3.964468 7 C s 359 3.031261 13 C px Vector 176 Occ=0.000000D+00 E= 1.029855D+00 MO Center= -2.7D-01, 2.5D-01, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.844834 7 C s 184 6.670833 7 C s 101 -5.518450 4 C s 272 4.825679 10 C px 362 -4.577258 13 C s 185 -3.507794 7 C px 189 -3.370267 7 C px 333 -2.857040 12 F s 100 -2.728758 4 C pz 98 -2.628336 4 C px Vector 177 Occ=0.000000D+00 E= 1.058136D+00 MO Center= -8.2D-03, -2.7D-02, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.825851 2 C s 101 -5.487072 4 C s 185 -4.228934 7 C px 186 -3.884019 7 C py 246 3.651886 9 F s 274 -3.561451 10 C pz 420 -3.489129 15 F s 360 3.372823 13 C py 359 3.020072 13 C px 98 -2.680968 4 C px Vector 178 Occ=0.000000D+00 E= 1.084332D+00 MO Center= -7.7D-01, 3.8D-01, -4.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.579972 4 C s 188 -11.847982 7 C s 184 -8.425907 7 C s 97 6.106145 4 C s 43 -5.361288 2 C s 100 4.653937 4 C pz 39 -4.478008 2 C s 273 3.987707 10 C py 362 3.443799 13 C s 42 -3.291643 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113401D+00 MO Center= -4.5D-01, 1.0D-01, -2.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.166547 10 C s 184 8.994734 7 C s 275 -6.087217 10 C s 358 4.968416 13 C s 188 4.403684 7 C s 272 3.915325 10 C px 449 -3.661945 16 F s 359 -3.403175 13 C px 100 3.340797 4 C pz 360 2.868656 13 C py Vector 180 Occ=0.000000D+00 E= 1.133100D+00 MO Center= 2.4D-02, 6.9D-02, 8.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.804694 4 C s 97 9.314041 4 C s 275 -8.199159 10 C s 271 -7.251757 10 C s 39 -5.604087 2 C s 43 -5.425894 2 C s 99 4.116146 4 C py 186 -4.092898 7 C py 217 -3.312405 8 F s 41 3.025356 2 C py Vector 181 Occ=0.000000D+00 E= 1.145025D+00 MO Center= -5.6D-01, 1.6D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.136832 7 C pz 42 -3.625287 2 C pz 275 -3.210055 10 C s 72 -3.041596 3 F s 246 3.040037 9 F s 362 2.630964 13 C s 360 -2.616200 13 C py 39 2.528583 2 C s 188 -2.415021 7 C s 391 -2.135389 14 F s Vector 182 Occ=0.000000D+00 E= 1.178250D+00 MO Center= -6.1D-01, 2.6D-01, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.134361 7 C s 271 -8.841255 10 C s 358 5.340739 13 C s 272 3.817997 10 C px 184 3.767271 7 C s 361 -3.722589 13 C pz 275 -3.668693 10 C s 14 3.326763 1 F s 42 -2.454583 2 C pz 185 -2.410562 7 C px Vector 183 Occ=0.000000D+00 E= 1.189139D+00 MO Center= -7.3D-01, 3.8D-01, -2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.425690 10 C s 101 9.092299 4 C s 188 -8.419859 7 C s 184 -7.335118 7 C s 358 -5.307064 13 C s 97 3.798577 4 C s 361 3.814000 13 C pz 42 -3.605920 2 C pz 275 3.516794 10 C s 43 -3.305953 2 C s Vector 184 Occ=0.000000D+00 E= 1.204955D+00 MO Center= -3.6D-01, 2.7D-01, -5.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.466758 7 C s 97 -4.302741 4 C s 39 4.198361 2 C s 41 -4.005581 2 C py 101 3.095967 4 C s 271 -2.954309 10 C s 43 -2.839117 2 C s 99 -2.603038 4 C py 14 2.215505 1 F s 187 2.198151 7 C pz Vector 185 Occ=0.000000D+00 E= 1.219655D+00 MO Center= -4.8D-01, 1.9D-01, -7.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.581663 10 C s 41 -4.738426 2 C py 98 4.153423 4 C px 184 -4.148378 7 C s 39 3.716599 2 C s 186 -2.446436 7 C py 358 -2.401054 13 C s 359 -1.996102 13 C px 10 1.948738 1 F s 99 -1.905222 4 C py Vector 186 Occ=0.000000D+00 E= 1.247712D+00 MO Center= 7.6D-02, -1.3D-01, 3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.717694 13 C s 271 -7.062533 10 C s 39 6.472523 2 C s 361 -5.684577 13 C pz 274 -4.439814 10 C pz 101 -4.339232 4 C s 43 3.831763 2 C s 184 3.414097 7 C s 372 -2.856675 13 C dxx 354 -2.727312 13 C s Vector 187 Occ=0.000000D+00 E= 1.256249D+00 MO Center= 1.4D-01, 9.5D-02, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.162668 10 C s 358 2.914402 13 C s 97 -2.770660 4 C s 98 2.659955 4 C px 180 -2.530569 7 C s 130 2.497394 5 F s 449 -2.439620 16 F s 184 2.391897 7 C s 39 2.263319 2 C s 359 -2.199881 13 C px Vector 188 Occ=0.000000D+00 E= 1.259050D+00 MO Center= 1.8D-01, 6.3D-02, 3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.559218 4 C s 184 -5.276961 7 C s 188 4.898957 7 C s 101 -3.921291 4 C s 333 -3.081631 12 F s 391 2.783325 14 F s 360 2.764426 13 C py 39 -2.604977 2 C s 14 2.512785 1 F s 449 -2.352577 16 F s Vector 189 Occ=0.000000D+00 E= 1.264884D+00 MO Center= 1.3D-02, 2.5D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.488643 7 C s 271 -12.121935 10 C s 97 -6.732285 4 C s 267 4.356262 10 C s 288 3.409009 10 C dyy 180 -3.359024 7 C s 14 3.310525 1 F s 42 -3.020023 2 C pz 290 2.865174 10 C dzz 274 2.847954 10 C pz Vector 190 Occ=0.000000D+00 E= 1.285276D+00 MO Center= -9.9D-02, -1.8D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.858816 2 C s 184 -3.625869 7 C s 188 -3.212278 7 C s 97 2.851697 4 C s 14 2.719346 1 F s 39 -2.630387 2 C s 159 -2.311842 6 F s 242 -2.267119 9 F s 101 -2.223283 4 C s 72 -2.164087 3 F s Vector 191 Occ=0.000000D+00 E= 1.297821D+00 MO Center= 3.3D-01, -2.0D-01, 1.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.235364 10 C s 101 7.414800 4 C s 362 -5.477496 13 C s 97 -4.961549 4 C s 188 -4.280286 7 C s 43 -3.195585 2 C s 272 -2.195861 10 C px 217 -2.160719 8 F s 186 -1.969539 7 C py 304 1.837969 11 F s Vector 192 Occ=0.000000D+00 E= 1.299311D+00 MO Center= 2.7D-01, 1.2D-01, 1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.025751 10 C s 43 -6.669418 2 C s 101 5.231614 4 C s 362 -3.845465 13 C s 420 2.765603 15 F s 184 -2.640052 7 C s 103 2.462939 4 C py 333 2.197850 12 F s 130 -2.047240 5 F s 72 2.016789 3 F s Vector 193 Occ=0.000000D+00 E= 1.310100D+00 MO Center= 1.6D-01, -4.3D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.370550 7 C s 101 -3.215722 4 C s 97 -2.806541 4 C s 391 -2.745748 14 F s 271 -2.569490 10 C s 43 2.443050 2 C s 387 2.278039 14 F s 449 1.959302 16 F s 358 -1.939395 13 C s 198 -1.909225 7 C dxx Vector 194 Occ=0.000000D+00 E= 1.314540D+00 MO Center= 4.3D-01, -5.9D-01, 8.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.072558 10 C s 362 -6.086087 13 C s 358 3.897439 13 C s 271 -3.734240 10 C s 246 -2.823625 9 F s 185 2.541455 7 C px 97 2.406627 4 C s 203 2.114741 7 C dzz 184 -2.093298 7 C s 43 -2.002221 2 C s Vector 195 Occ=0.000000D+00 E= 1.319655D+00 MO Center= -7.5D-02, 1.6D-01, 9.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.095284 10 C s 43 3.569218 2 C s 101 -3.500185 4 C s 329 -3.467762 12 F s 274 2.790297 10 C pz 362 2.679044 13 C s 98 2.502583 4 C px 358 -2.461276 13 C s 275 -2.398964 10 C s 126 2.150660 5 F s Vector 196 Occ=0.000000D+00 E= 1.322452D+00 MO Center= -1.8D-01, 5.4D-02, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.850059 7 C s 188 -6.344585 7 C s 271 4.383307 10 C s 185 -3.452608 7 C px 98 -3.400272 4 C px 68 -2.915125 3 F s 362 2.808269 13 C s 97 -2.760374 4 C s 217 2.358183 8 F s 358 -2.221285 13 C s Vector 197 Occ=0.000000D+00 E= 1.334950D+00 MO Center= 8.6D-02, 1.6D-01, 3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.753537 7 C s 184 -7.174379 7 C s 43 -6.837989 2 C s 39 5.036406 2 C s 101 4.248177 4 C s 362 -4.005556 13 C s 97 3.158359 4 C s 271 3.086911 10 C s 159 -3.015042 6 F s 275 -2.866497 10 C s Vector 198 Occ=0.000000D+00 E= 1.339878D+00 MO Center= 8.2D-02, 1.1D-01, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.396552 4 C s 184 7.218572 7 C s 97 -6.493948 4 C s 358 -5.040126 13 C s 43 -4.825669 2 C s 39 3.720441 2 C s 217 -2.531342 8 F s 449 2.298943 16 F s 10 2.267904 1 F s 362 -2.218915 13 C s Vector 199 Occ=0.000000D+00 E= 1.343396D+00 MO Center= -1.3D-01, 5.0D-02, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.734420 4 C s 362 9.311599 13 C s 43 -8.365728 2 C s 275 -7.549550 10 C s 188 -5.717008 7 C s 97 5.100275 4 C s 278 -3.625704 10 C pz 39 -3.557031 2 C s 14 3.018111 1 F s 449 -2.709789 16 F s Vector 200 Occ=0.000000D+00 E= 1.350632D+00 MO Center= -7.8D-01, -4.1D-02, 9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.765842 10 C s 97 -5.899012 4 C s 275 -4.972032 10 C s 101 4.803517 4 C s 445 -3.579648 16 F s 39 2.860200 2 C s 267 -2.256489 10 C s 159 -2.139621 6 F s 449 2.067351 16 F s 93 1.892776 4 C s Vector 201 Occ=0.000000D+00 E= 1.355548D+00 MO Center= 2.0D-01, -1.2D-01, -4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.625312 7 C s 271 8.604254 10 C s 184 -7.269756 7 C s 275 -6.765809 10 C s 362 -4.449718 13 C s 278 3.378135 10 C pz 274 -3.321789 10 C pz 187 -3.204767 7 C pz 246 -2.630611 9 F s 391 2.575311 14 F s Vector 202 Occ=0.000000D+00 E= 1.357224D+00 MO Center= 3.9D-02, -9.4D-02, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.002708 2 C s 101 -5.040461 4 C s 275 4.315276 10 C s 358 -4.071737 13 C s 188 -3.278068 7 C s 97 -2.814909 4 C s 39 -2.743219 2 C s 445 2.335287 16 F s 103 -2.295708 4 C py 213 -2.153595 8 F s Vector 203 Occ=0.000000D+00 E= 1.364538D+00 MO Center= 2.1D-02, -5.5D-02, 2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -11.149465 13 C s 275 10.934772 10 C s 43 10.539041 2 C s 101 -7.641467 4 C s 391 3.321713 14 F s 103 -3.192765 4 C py 213 3.179750 8 F s 278 2.937567 10 C pz 217 -2.714626 8 F s 126 -2.677090 5 F s Vector 204 Occ=0.000000D+00 E= 1.372796D+00 MO Center= -3.1D-01, 3.5D-02, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.630933 4 C s 275 10.867458 10 C s 43 -9.413299 2 C s 188 -8.222218 7 C s 362 -5.625370 13 C s 97 -5.267969 4 C s 103 2.574196 4 C py 126 -2.388820 5 F s 271 -2.353224 10 C s 10 2.237834 1 F s Vector 205 Occ=0.000000D+00 E= 1.378981D+00 MO Center= 3.3D-01, -1.7D-01, 5.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.187674 4 C s 275 -11.233399 10 C s 97 -5.312099 4 C s 189 4.575861 7 C px 102 3.711162 4 C px 188 -3.597272 7 C s 271 2.689399 10 C s 43 2.581013 2 C s 184 -2.285601 7 C s 445 -2.049839 16 F s Vector 206 Occ=0.000000D+00 E= 1.386153D+00 MO Center= 4.8D-01, -6.0D-02, 4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.115578 4 C s 43 -9.411577 2 C s 275 -7.818041 10 C s 358 5.368784 13 C s 362 4.311158 13 C s 300 -3.328447 11 F s 103 2.940546 4 C py 387 -2.471486 14 F s 42 -2.392544 2 C pz 271 -2.399225 10 C s Vector 207 Occ=0.000000D+00 E= 1.387827D+00 MO Center= -4.3D-02, 2.0D-01, -2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.157359 4 C s 184 5.266907 7 C s 275 -4.629404 10 C s 39 -3.608781 2 C s 362 -3.407555 13 C s 189 3.213158 7 C px 278 3.005742 10 C pz 271 -2.920011 10 C s 304 2.595295 11 F s 43 -2.431572 2 C s Vector 208 Occ=0.000000D+00 E= 1.390876D+00 MO Center= -3.0D-01, 4.3D-01, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.011354 7 C s 275 -9.654807 10 C s 101 -6.766336 4 C s 362 5.892985 13 C s 39 -5.337575 2 C s 271 -3.098941 10 C s 102 -2.805845 4 C px 97 2.605340 4 C s 72 2.180288 3 F s 274 -2.152911 10 C pz Vector 209 Occ=0.000000D+00 E= 1.395585D+00 MO Center= 4.6D-01, -1.0D-01, 9.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.117614 7 C s 275 -15.396880 10 C s 101 -8.481738 4 C s 271 5.906136 10 C s 358 -4.330045 13 C s 362 4.247885 13 C s 102 -3.524883 4 C px 300 -3.185679 11 F s 191 3.085709 7 C pz 43 -2.933224 2 C s Vector 210 Occ=0.000000D+00 E= 1.409988D+00 MO Center= -1.9D-01, 6.6D-01, -7.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.379709 4 C s 275 -7.514008 10 C s 184 -5.443100 7 C s 43 -5.038215 2 C s 188 -4.996081 7 C s 189 4.713184 7 C px 271 3.762808 10 C s 102 3.495389 4 C px 277 2.558695 10 C py 358 -2.502212 13 C s Vector 211 Occ=0.000000D+00 E= 1.416247D+00 MO Center= -2.8D-01, 6.8D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.388974 4 C s 188 -9.880518 7 C s 39 -6.386090 2 C s 362 5.680385 13 C s 275 -5.235529 10 C s 416 4.168575 15 F s 10 3.093124 1 F s 184 -2.856712 7 C s 159 -2.777287 6 F s 189 2.616078 7 C px Vector 212 Occ=0.000000D+00 E= 1.423888D+00 MO Center= 4.8D-01, -2.8D-01, 5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.426764 10 C s 188 -16.694303 7 C s 362 -7.157957 13 C s 97 4.589322 4 C s 191 -4.451135 7 C pz 358 3.069302 13 C s 277 -3.019979 10 C py 101 -2.531959 4 C s 276 -2.423793 10 C px 184 2.282843 7 C s Vector 213 Occ=0.000000D+00 E= 1.427620D+00 MO Center= -2.3D-01, -2.2D-02, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.000140 7 C s 101 -11.559771 4 C s 275 -8.952912 10 C s 278 6.033806 10 C pz 362 -5.272837 13 C s 271 -4.944628 10 C s 358 4.539344 13 C s 43 4.434321 2 C s 190 3.906197 7 C py 242 3.182498 9 F s Vector 214 Occ=0.000000D+00 E= 1.431525D+00 MO Center= -7.4D-02, -3.1D-01, 1.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.903405 7 C s 275 -17.234162 10 C s 101 -11.161316 4 C s 362 6.911857 13 C s 102 -4.516935 4 C px 189 -4.317328 7 C px 271 3.565678 10 C s 97 -3.450454 4 C s 213 3.401199 8 F s 43 -3.122865 2 C s Vector 215 Occ=0.000000D+00 E= 1.436833D+00 MO Center= 4.8D-01, -3.4D-01, 4.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.307692 7 C s 101 -18.458178 4 C s 275 -13.675227 10 C s 358 -5.265915 13 C s 97 5.082826 4 C s 43 4.626024 2 C s 191 3.417467 7 C pz 102 -3.356052 4 C px 361 -2.943254 13 C pz 246 -2.536652 9 F s Vector 216 Occ=0.000000D+00 E= 1.437835D+00 MO Center= -6.1D-01, 2.3D-01, -8.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.907519 10 C s 43 -7.954058 2 C s 101 4.981170 4 C s 188 -4.796610 7 C s 362 -4.646845 13 C s 39 -3.935036 2 C s 184 -3.829492 7 C s 103 3.004814 4 C py 467 2.939215 17 H s 189 -2.535934 7 C px Vector 217 Occ=0.000000D+00 E= 1.458428D+00 MO Center= -1.3D-01, 2.2D-01, 4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.885425 4 C s 188 -8.271924 7 C s 39 -8.010474 2 C s 271 -4.891941 10 C s 97 3.683113 4 C s 362 -3.644041 13 C s 387 -3.200625 14 F s 72 2.918819 3 F s 333 2.737479 12 F s 275 2.710098 10 C s Vector 218 Occ=0.000000D+00 E= 1.463816D+00 MO Center= 2.6D-01, 2.8D-01, -2.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.203451 7 C s 101 -9.168629 4 C s 97 -5.610887 4 C s 362 -3.891262 13 C s 275 3.644690 10 C s 102 -3.370732 4 C px 189 -3.292499 7 C px 43 -2.686974 2 C s 39 2.651679 2 C s 445 -2.436195 16 F s Vector 219 Occ=0.000000D+00 E= 1.469053D+00 MO Center= 1.9D-01, 5.2D-02, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.544229 13 C s 271 7.750816 10 C s 275 -7.358189 10 C s 43 6.985819 2 C s 188 -6.659475 7 C s 101 -6.179547 4 C s 184 4.129223 7 C s 278 -4.133259 10 C pz 361 4.040792 13 C pz 130 3.775727 5 F s Vector 220 Occ=0.000000D+00 E= 1.477580D+00 MO Center= -1.8D-01, 4.5D-02, -1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.971109 10 C s 362 -7.671785 13 C s 97 4.768789 4 C s 358 4.054153 13 C s 184 -3.994763 7 C s 101 3.781794 4 C s 271 -3.473482 10 C s 130 -3.235645 5 F s 159 -3.076065 6 F s 98 -3.029192 4 C px Vector 221 Occ=0.000000D+00 E= 1.483445D+00 MO Center= -4.1D-01, 1.8D-02, -4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.109977 10 C s 101 5.175817 4 C s 188 -4.976659 7 C s 43 -3.669089 2 C s 184 -3.559115 7 C s 271 3.130876 10 C s 333 -2.949953 12 F s 191 -2.883854 7 C pz 362 -2.861258 13 C s 189 -2.813488 7 C px Vector 222 Occ=0.000000D+00 E= 1.496539D+00 MO Center= -1.8D-01, -1.5D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.333410 4 C s 43 9.492403 2 C s 358 -5.170959 13 C s 97 4.980029 4 C s 39 4.520279 2 C s 271 -4.233093 10 C s 467 -2.730913 17 H s 188 2.584069 7 C s 354 2.550478 13 C s 273 2.463172 10 C py Vector 223 Occ=0.000000D+00 E= 1.501266D+00 MO Center= 3.0D-01, 2.4D-02, -1.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.132888 10 C s 101 -14.225886 4 C s 362 -9.633358 13 C s 39 6.041427 2 C s 185 4.952254 7 C px 304 -4.825332 11 F s 184 -4.657279 7 C s 276 -4.046241 10 C px 43 3.855090 2 C s 333 -3.819313 12 F s Vector 224 Occ=0.000000D+00 E= 1.513106D+00 MO Center= -3.3D-01, -6.5D-03, 1.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.673867 4 C s 358 13.337664 13 C s 39 9.255392 2 C s 43 -7.541840 2 C s 130 -4.525476 5 F s 35 -3.977579 2 C s 72 -3.717840 3 F s 271 -3.679268 10 C s 53 -3.443597 2 C dxx 354 -3.265111 13 C s Vector 225 Occ=0.000000D+00 E= 1.517419D+00 MO Center= -2.4D-01, -1.9D-01, 5.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -6.141572 4 C s 358 5.891075 13 C s 43 5.787179 2 C s 188 -4.784136 7 C s 391 -3.748432 14 F s 359 3.440560 13 C px 217 3.002997 8 F s 445 2.602142 16 F s 184 2.538130 7 C s 360 -2.445562 13 C py Vector 226 Occ=0.000000D+00 E= 1.534431D+00 MO Center= 8.7D-02, -1.5D-01, -3.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.666598 10 C s 101 -12.625381 4 C s 271 7.314162 10 C s 43 4.944668 2 C s 362 -4.558958 13 C s 189 -4.288101 7 C px 130 3.395555 5 F s 39 3.253710 2 C s 273 -3.144063 10 C py 387 2.982922 14 F s Vector 227 Occ=0.000000D+00 E= 1.539585D+00 MO Center= -9.3D-02, 4.1D-01, -7.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.881114 4 C s 275 19.648077 10 C s 188 -14.681487 7 C s 43 -14.247003 2 C s 362 -11.051220 13 C s 97 -6.514748 4 C s 358 -6.349619 13 C s 333 -6.240774 12 F s 184 6.061992 7 C s 130 -4.808351 5 F s Vector 228 Occ=0.000000D+00 E= 1.548459D+00 MO Center= -1.5D-01, 2.3D-01, -4.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.170747 10 C s 358 9.699317 13 C s 362 -9.739643 13 C s 271 -7.302688 10 C s 188 -7.027205 7 C s 184 6.402423 7 C s 333 -3.885048 12 F s 39 -3.610996 2 C s 276 -3.565085 10 C px 97 3.524326 4 C s Vector 229 Occ=0.000000D+00 E= 1.557564D+00 MO Center= 3.5D-01, -4.6D-02, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.475935 7 C s 362 -5.749687 13 C s 271 -5.147248 10 C s 43 -4.982956 2 C s 275 4.046024 10 C s 184 -3.911739 7 C s 97 -3.490628 4 C s 217 -2.543432 8 F s 290 2.513391 10 C dzz 40 2.248168 2 C px Vector 230 Occ=0.000000D+00 E= 1.580392D+00 MO Center= -2.7D-01, -3.3D-02, -3.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -12.190277 13 C s 101 11.492047 4 C s 39 8.781822 2 C s 271 -8.085625 10 C s 97 7.358874 4 C s 275 -5.975287 10 C s 188 -5.643753 7 C s 184 4.353595 7 C s 354 3.863046 13 C s 14 -3.474489 1 F s Vector 231 Occ=0.000000D+00 E= 1.581706D+00 MO Center= -3.7D-01, 2.5D-01, -4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.615061 4 C s 39 -13.858794 2 C s 188 -10.329204 7 C s 43 -10.171666 2 C s 275 -8.019894 10 C s 362 6.058670 13 C s 333 4.882858 12 F s 99 3.314612 4 C py 35 3.143090 2 C s 130 3.014934 5 F s Vector 232 Occ=0.000000D+00 E= 1.588060D+00 MO Center= 3.8D-01, -4.8D-01, -5.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.927819 7 C s 246 -7.326457 9 F s 362 -7.288569 13 C s 43 -6.740423 2 C s 184 6.650992 7 C s 217 -6.661407 8 F s 271 5.813351 10 C s 187 -3.951847 7 C pz 333 -3.631908 12 F s 191 3.389726 7 C pz Vector 233 Occ=0.000000D+00 E= 1.607726D+00 MO Center= 3.1D-01, -1.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.180358 10 C s 97 9.801910 4 C s 358 -8.422161 13 C s 184 8.089696 7 C s 275 7.224200 10 C s 43 5.575739 2 C s 362 -5.493482 13 C s 188 -4.235178 7 C s 333 4.173228 12 F s 217 -3.841191 8 F s Vector 234 Occ=0.000000D+00 E= 1.617660D+00 MO Center= -4.0D-01, 8.7D-02, -1.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.132569 4 C s 271 -11.895225 10 C s 358 -11.859690 13 C s 184 10.016617 7 C s 43 -9.065028 2 C s 97 8.252674 4 C s 275 -7.553240 10 C s 39 -7.226634 2 C s 180 -3.983668 7 C s 103 3.701442 4 C py Vector 235 Occ=0.000000D+00 E= 1.623510D+00 MO Center= -1.4D-01, -2.8D-01, -7.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.093312 7 C s 97 -13.993775 4 C s 275 11.232545 10 C s 39 -8.033748 2 C s 188 -6.880473 7 C s 180 -5.999639 7 C s 246 -5.861548 9 F s 101 5.119386 4 C s 271 4.626090 10 C s 198 -4.405501 7 C dxx Vector 236 Occ=0.000000D+00 E= 1.635703D+00 MO Center= 6.6D-01, 7.5D-02, 8.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.994545 13 C s 271 -13.229359 10 C s 275 -9.967393 10 C s 97 9.531695 4 C s 101 6.690577 4 C s 184 6.461341 7 C s 43 -5.895232 2 C s 188 5.471632 7 C s 362 4.980894 13 C s 354 -4.062151 13 C s Vector 237 Occ=0.000000D+00 E= 1.661381D+00 MO Center= 1.8D-01, 8.4D-02, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.862064 7 C s 188 15.256169 7 C s 101 -13.994152 4 C s 358 -12.016592 13 C s 97 -10.785634 4 C s 275 -7.121221 10 C s 39 -7.032158 2 C s 43 6.174048 2 C s 180 -5.267784 7 C s 203 -4.173929 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670390D+00 MO Center= 4.7D-02, -2.7D-01, -5.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.208545 7 C s 271 -10.311264 10 C s 275 -10.352285 10 C s 362 6.371557 13 C s 97 -6.293437 4 C s 188 6.273108 7 C s 358 -4.445305 13 C s 39 -3.873662 2 C s 99 3.681225 4 C py 155 3.232824 6 F s Vector 239 Occ=0.000000D+00 E= 1.693307D+00 MO Center= 1.5D-01, 1.5D-01, 1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.742610 4 C s 271 21.485595 10 C s 39 -18.811750 2 C s 358 -14.740255 13 C s 101 8.110751 4 C s 43 -6.726253 2 C s 93 -5.719534 4 C s 267 -5.545335 10 C s 304 -5.237867 11 F s 130 -4.640443 5 F s Vector 240 Occ=0.000000D+00 E= 1.707640D+00 MO Center= -3.1D-01, -1.8D-01, -8.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.869478 13 C s 271 -13.383718 10 C s 39 -12.706757 2 C s 184 6.422408 7 C s 275 -5.348200 10 C s 186 4.810466 7 C py 99 4.508676 4 C py 188 3.799751 7 C s 362 3.773243 13 C s 213 3.704707 8 F s Vector 241 Occ=0.000000D+00 E= 1.749911D+00 MO Center= -1.8D-01, 1.1D-01, -3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.994089 2 C s 97 -21.957050 4 C s 271 15.434743 10 C s 358 -9.924343 13 C s 275 -6.952491 10 C s 35 -6.685149 2 C s 101 6.595202 4 C s 93 5.758867 4 C s 53 -4.955630 2 C dxx 111 4.113252 4 C dxx Vector 242 Occ=0.000000D+00 E= 1.771715D+00 MO Center= 9.6D-02, -9.7D-02, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.881179 7 C s 271 -15.221478 10 C s 358 11.501263 13 C s 188 -10.125365 7 C s 97 -8.954770 4 C s 180 -5.845592 7 C s 275 5.813244 10 C s 198 -4.086934 7 C dxx 267 4.088315 10 C s 203 -3.812575 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.796246D+00 MO Center= -1.8D-01, 2.4D-01, -3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.562195 4 C s 275 -4.113430 10 C s 242 -3.975318 9 F s 329 -3.032865 12 F s 39 2.998299 2 C s 159 -2.856636 6 F s 100 -2.547575 4 C pz 68 -2.488176 3 F s 304 2.456800 11 F s 155 -2.392418 6 F s Vector 244 Occ=0.000000D+00 E= 1.849669D+00 MO Center= -5.8D-01, 5.5D-02, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.455001 2 C s 271 5.814274 10 C s 184 3.704845 7 C s 358 3.651250 13 C s 97 3.515069 4 C s 126 -3.163682 5 F s 10 -3.054465 1 F s 445 -2.961430 16 F s 213 -2.762516 8 F s 387 -2.705006 14 F s Vector 245 Occ=0.000000D+00 E= 1.958132D+00 MO Center= -1.2D-02, -2.4D-01, 5.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.021348 7 C s 97 -4.730692 4 C s 275 -4.743822 10 C s 101 -4.383301 4 C s 39 3.404909 2 C s 358 -2.310934 13 C s 184 1.991305 7 C s 449 1.566479 16 F s 43 1.300858 2 C s 304 1.283708 11 F s Vector 246 Occ=0.000000D+00 E= 1.978667D+00 MO Center= 4.6D-01, -3.6D-01, 9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.469049 4 C s 39 -3.929343 2 C s 184 -3.776518 7 C s 275 3.300039 10 C s 271 2.863966 10 C s 362 -2.196865 13 C s 43 -1.623942 2 C s 185 1.373813 7 C px 449 -1.071235 16 F s 93 -1.048312 4 C s Vector 247 Occ=0.000000D+00 E= 1.991094D+00 MO Center= 3.3D-01, 1.1D-01, -3.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.134406 2 C s 97 -3.413005 4 C s 188 -3.063500 7 C s 358 2.449133 13 C s 43 2.203204 2 C s 189 1.545943 7 C px 40 1.394647 2 C px 271 -1.336057 10 C s 35 -1.229133 2 C s 14 -1.163570 1 F s Vector 248 Occ=0.000000D+00 E= 2.003746D+00 MO Center= 2.3D-01, 1.2D-01, 4.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.076723 10 C s 39 3.053865 2 C s 358 -2.805311 13 C s 271 2.686827 10 C s 188 -2.657896 7 C s 97 -2.380161 4 C s 184 -2.318153 7 C s 101 2.168478 4 C s 362 -2.030406 13 C s 273 -1.642991 10 C py Vector 249 Occ=0.000000D+00 E= 2.011632D+00 MO Center= -5.6D-02, -9.9D-02, 5.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.335218 4 C s 275 -3.484157 10 C s 101 -3.002095 4 C s 188 2.547765 7 C s 43 2.459392 2 C s 271 2.292391 10 C s 184 -2.206089 7 C s 39 -1.727536 2 C s 126 -1.735934 5 F s 100 1.725384 4 C pz Vector 250 Occ=0.000000D+00 E= 2.031635D+00 MO Center= -4.0D-02, -7.1D-02, -5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.640517 4 C s 39 -2.305257 2 C s 187 -1.903330 7 C pz 358 1.530394 13 C s 185 -1.394314 7 C px 188 -1.399094 7 C s 101 1.378153 4 C s 274 -1.350928 10 C pz 98 -1.219882 4 C px 359 1.131063 13 C px Vector 251 Occ=0.000000D+00 E= 2.039859D+00 MO Center= 8.0D-01, -2.2D-01, 1.2D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.195475 2 C s 101 -3.748249 4 C s 362 2.395524 13 C s 358 2.339233 13 C s 272 2.072688 10 C px 273 2.023421 10 C py 43 1.883667 2 C s 329 -1.837175 12 F s 360 -1.803345 13 C py 300 -1.748962 11 F s Vector 252 Occ=0.000000D+00 E= 2.042086D+00 MO Center= 5.3D-01, -1.5D-01, 7.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.244207 7 C s 101 -4.556787 4 C s 97 -3.748098 4 C s 188 2.645761 7 C s 275 2.524426 10 C s 271 -2.451171 10 C s 362 -2.104730 13 C s 43 1.920375 2 C s 358 1.694543 13 C s 180 -1.588296 7 C s Vector 253 Occ=0.000000D+00 E= 2.055978D+00 MO Center= -8.3D-02, 3.9D-02, -3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.175624 7 C s 39 3.563754 2 C s 362 -2.900573 13 C s 43 -2.872266 2 C s 271 2.297377 10 C s 275 2.185407 10 C s 333 -1.748213 12 F s 217 -1.706835 8 F s 358 1.695497 13 C s 184 1.466761 7 C s Vector 254 Occ=0.000000D+00 E= 2.065649D+00 MO Center= 3.2D-01, -2.5D-01, -4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.639146 4 C s 97 4.027111 4 C s 275 -3.345261 10 C s 358 3.272802 13 C s 43 -2.772206 2 C s 271 -2.233830 10 C s 188 1.533729 7 C s 191 1.530661 7 C pz 130 -1.520598 5 F s 274 -1.348542 10 C pz Vector 255 Occ=0.000000D+00 E= 2.071513D+00 MO Center= -5.7D-01, -3.7D-01, -5.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.744003 2 C s 358 4.258396 13 C s 362 -4.114222 13 C s 275 3.543397 10 C s 97 -3.327443 4 C s 101 3.255949 4 C s 184 -2.524148 7 C s 274 -1.908432 10 C pz 35 -1.699846 2 C s 365 1.212366 13 C pz Vector 256 Occ=0.000000D+00 E= 2.086635D+00 MO Center= 3.5D-01, 3.5D-01, 6.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.014246 4 C s 43 3.813969 2 C s 101 -3.561777 4 C s 358 -2.919944 13 C s 271 2.204546 10 C s 14 -1.881332 1 F s 159 1.720438 6 F s 242 1.600853 9 F s 130 1.582584 5 F s 99 1.504597 4 C py Vector 257 Occ=0.000000D+00 E= 2.094914D+00 MO Center= 2.7D-01, -3.4D-01, 6.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.515293 7 C s 39 -5.898248 2 C s 184 5.543279 7 C s 358 -2.193798 13 C s 362 -2.105034 13 C s 43 -1.925295 2 C s 35 1.835124 2 C s 246 -1.746861 9 F s 278 1.383760 10 C pz 217 -1.372392 8 F s Vector 258 Occ=0.000000D+00 E= 2.102219D+00 MO Center= 2.5D-01, 1.4D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.563920 10 C s 97 4.342934 4 C s 101 -3.663781 4 C s 271 -2.898734 10 C s 188 2.384981 7 C s 189 -2.265088 7 C px 185 2.004383 7 C px 362 -1.942290 13 C s 358 1.832427 13 C s 102 -1.757982 4 C px Vector 259 Occ=0.000000D+00 E= 2.114187D+00 MO Center= 7.5D-02, -9.3D-02, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.786974 7 C s 101 -4.245867 4 C s 97 -3.003217 4 C s 275 -2.376615 10 C s 39 -2.146877 2 C s 271 -1.732168 10 C s 102 -1.272698 4 C px 35 1.252015 2 C s 130 1.138647 5 F s 274 -1.054530 10 C pz Vector 260 Occ=0.000000D+00 E= 2.116418D+00 MO Center= -2.7D-01, 1.3D-01, 3.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.449239 10 C s 275 5.408939 10 C s 188 -5.270080 7 C s 39 -3.759538 2 C s 101 3.210578 4 C s 184 3.037216 7 C s 333 -2.144627 12 F s 99 1.958455 4 C py 213 -1.874863 8 F s 98 -1.829698 4 C px Vector 261 Occ=0.000000D+00 E= 2.133669D+00 MO Center= -2.8D-01, -1.8D-01, -7.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.018960 7 C s 97 -4.230786 4 C s 358 -3.534480 13 C s 101 2.723151 4 C s 180 -1.697558 7 C s 43 -1.577902 2 C s 246 -1.487908 9 F s 217 -1.443459 8 F s 300 1.437537 11 F s 360 -1.398205 13 C py Vector 262 Occ=0.000000D+00 E= 2.155002D+00 MO Center= 1.3D-01, 3.0D-01, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.186741 13 C s 97 -5.768762 4 C s 184 -4.124878 7 C s 275 -2.722865 10 C s 354 -2.470956 13 C s 274 -2.365145 10 C pz 185 -2.310058 7 C px 362 2.061157 13 C s 100 -1.947248 4 C pz 39 -1.845347 2 C s Vector 263 Occ=0.000000D+00 E= 2.181018D+00 MO Center= -6.3D-01, 3.8D-01, -8.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.342165 7 C s 97 -5.730702 4 C s 358 5.495339 13 C s 188 3.403625 7 C s 271 -3.027648 10 C s 274 -1.753838 10 C pz 361 -1.758581 13 C pz 333 -1.728211 12 F s 213 -1.586745 8 F s 98 -1.575496 4 C px Vector 264 Occ=0.000000D+00 E= 2.201645D+00 MO Center= 4.2D-01, -1.0D-01, -9.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.370239 10 C s 358 -4.831105 13 C s 39 4.119940 2 C s 97 -3.854914 4 C s 267 -2.924042 10 C s 333 -2.758295 12 F s 186 -2.740244 7 C py 329 -2.137076 12 F s 273 2.042048 10 C py 184 -2.017542 7 C s Vector 265 Occ=0.000000D+00 E= 2.220617D+00 MO Center= -6.8D-01, 4.5D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.151621 4 C s 39 -4.263294 2 C s 188 3.867155 7 C s 101 3.250434 4 C s 362 -3.054336 13 C s 43 -2.968235 2 C s 93 -2.069927 4 C s 130 -1.919745 5 F s 217 -1.876903 8 F s 35 1.712384 2 C s Vector 266 Occ=0.000000D+00 E= 2.236691D+00 MO Center= -3.4D-01, 5.7D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.354023 10 C s 184 -4.558373 7 C s 39 -3.909549 2 C s 275 2.163748 10 C s 304 -2.149581 11 F s 358 2.093251 13 C s 101 1.895662 4 C s 42 -1.696494 2 C pz 362 -1.510791 13 C s 267 -1.490727 10 C s Vector 267 Occ=0.000000D+00 E= 2.283904D+00 MO Center= 2.0D-02, -4.0D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.467503 7 C s 358 -6.292721 13 C s 101 5.544449 4 C s 271 3.605997 10 C s 43 -2.873308 2 C s 97 -2.778732 4 C s 180 -2.722545 7 C s 213 -2.409547 8 F s 186 -2.380036 7 C py 217 -2.181024 8 F s Vector 268 Occ=0.000000D+00 E= 2.287058D+00 MO Center= 1.3D-01, -3.3D-01, -2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.794072 10 C s 184 -10.302041 7 C s 275 -4.710974 10 C s 188 4.180356 7 C s 358 -3.962020 13 C s 187 -3.058848 7 C pz 267 -2.630314 10 C s 180 2.363960 7 C s 272 -2.040021 10 C px 97 -2.007110 4 C s Vector 269 Occ=0.000000D+00 E= 2.315031D+00 MO Center= 2.4D-01, 7.8D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.435259 10 C s 184 4.430104 7 C s 275 3.670987 10 C s 358 3.258065 13 C s 39 -3.182525 2 C s 242 -2.890382 9 F s 187 -2.577385 7 C pz 246 -2.380326 9 F s 186 2.267685 7 C py 188 1.889376 7 C s Vector 270 Occ=0.000000D+00 E= 2.326326D+00 MO Center= -1.2D-01, -9.5D-02, -3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.003393 7 C s 97 -3.666225 4 C s 39 -3.327779 2 C s 358 2.938913 13 C s 272 2.780582 10 C px 100 2.211164 4 C pz 304 -1.830846 11 F s 180 -1.675013 7 C s 273 -1.594419 10 C py 159 1.579099 6 F s Vector 271 Occ=0.000000D+00 E= 2.340902D+00 MO Center= 7.2D-02, 2.0D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.448683 4 C s 184 -10.191829 7 C s 188 7.017979 7 C s 101 -4.585382 4 C s 275 -4.113979 10 C s 93 -3.217926 4 C s 271 2.517311 10 C s 180 2.464936 7 C s 358 -2.284837 13 C s 186 -2.111591 7 C py Vector 272 Occ=0.000000D+00 E= 2.371549D+00 MO Center= 3.9D-01, -3.4D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.196234 10 C s 184 5.333605 7 C s 97 -4.218649 4 C s 358 -2.449228 13 C s 100 -2.232397 4 C pz 267 -1.832198 10 C s 101 -1.725801 4 C s 359 1.677510 13 C px 126 1.649088 5 F s 333 -1.613255 12 F s Vector 273 Occ=0.000000D+00 E= 2.410672D+00 MO Center= -2.4D-01, 2.1D-01, 6.9D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.936848 7 C s 101 -2.430779 4 C s 271 1.986091 10 C s 275 -1.652493 10 C s 100 -1.214293 4 C pz 184 1.172936 7 C s 290 -1.124244 10 C dzz 329 -1.013798 12 F s 41 -0.980924 2 C py 267 -0.968139 10 C s Vector 274 Occ=0.000000D+00 E= 2.433663D+00 MO Center= 4.7D-02, 1.1D-01, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.179883 10 C s 358 -5.743418 13 C s 184 -5.252841 7 C s 275 -2.740087 10 C s 272 -2.562262 10 C px 361 2.219192 13 C pz 186 -1.742703 7 C py 101 -1.721247 4 C s 329 -1.721971 12 F s 267 -1.645472 10 C s Vector 275 Occ=0.000000D+00 E= 2.440374D+00 MO Center= -3.0D-01, -2.4D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.546426 4 C s 184 3.248189 7 C s 271 2.630563 10 C s 43 -1.860500 2 C s 159 -1.815328 6 F s 101 1.692360 4 C s 213 -1.361246 8 F s 155 -1.292351 6 F s 100 -1.281493 4 C pz 358 -1.235961 13 C s Vector 276 Occ=0.000000D+00 E= 2.458883D+00 MO Center= -8.4D-01, 4.3D-01, -9.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.213618 10 C s 97 -2.613780 4 C s 188 2.233600 7 C s 187 -1.799545 7 C pz 184 -1.565082 7 C s 39 -1.494259 2 C s 273 -1.494552 10 C py 185 -1.342937 7 C px 358 -1.300266 13 C s 267 -1.110041 10 C s Vector 277 Occ=0.000000D+00 E= 2.503681D+00 MO Center= 1.1D-01, 1.8D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.838086 2 C s 358 2.751295 13 C s 271 -2.480087 10 C s 362 -2.333212 13 C s 184 -2.241976 7 C s 275 1.838465 10 C s 186 -1.622731 7 C py 274 -1.503063 10 C pz 101 1.426694 4 C s 278 1.113780 10 C pz Vector 278 Occ=0.000000D+00 E= 2.521010D+00 MO Center= 3.1D-01, -1.5D-01, 3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.958657 7 C s 97 2.761124 4 C s 275 2.672159 10 C s 272 2.056419 10 C px 304 -2.021485 11 F s 43 -1.999843 2 C s 98 1.925998 4 C px 362 -1.653107 13 C s 358 1.579533 13 C s 39 -1.562491 2 C s Vector 279 Occ=0.000000D+00 E= 2.542708D+00 MO Center= -4.4D-01, 3.0D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.147340 7 C s 100 3.220479 4 C pz 358 -2.696338 13 C s 126 -2.610593 5 F s 42 2.526948 2 C pz 273 -2.416984 10 C py 14 -2.385164 1 F s 188 -2.225066 7 C s 333 2.036225 12 F s 159 1.967682 6 F s Vector 280 Occ=0.000000D+00 E= 2.556427D+00 MO Center= -4.8D-01, 4.3D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.163286 4 C s 184 5.030102 7 C s 358 -4.562744 13 C s 43 -3.676596 2 C s 362 -3.424775 13 C s 275 3.175896 10 C s 271 3.006577 10 C s 97 2.874896 4 C s 217 -2.572500 8 F s 159 -1.994348 6 F s Vector 281 Occ=0.000000D+00 E= 2.569861D+00 MO Center= -1.0D-01, 4.2D-01, -4.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.730608 4 C s 275 2.723214 10 C s 362 -2.100375 13 C s 42 1.476164 2 C pz 43 -1.402278 2 C s 14 -1.358545 1 F s 246 -1.336538 9 F s 273 1.287280 10 C py 358 1.252577 13 C s 274 -1.242308 10 C pz Vector 282 Occ=0.000000D+00 E= 2.584100D+00 MO Center= 5.2D-01, -2.0D-01, 9.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.746343 7 C s 97 -5.575338 4 C s 271 4.335593 10 C s 360 2.987023 13 C py 387 2.703444 14 F s 272 -2.524067 10 C px 329 -2.460354 12 F s 361 2.330985 13 C pz 358 -2.279888 13 C s 391 2.284050 14 F s Vector 283 Occ=0.000000D+00 E= 2.606967D+00 MO Center= 4.6D-01, -2.8D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.245684 2 C s 359 4.222129 13 C px 416 -3.045174 15 F s 445 2.756104 16 F s 186 -2.391664 7 C py 449 2.276691 16 F s 420 -2.201903 15 F s 275 2.084374 10 C s 184 -2.036599 7 C s 362 -1.923844 13 C s Vector 284 Occ=0.000000D+00 E= 2.618959D+00 MO Center= 2.9D-01, -3.6D-01, 4.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.561890 7 C s 271 -4.085432 10 C s 275 -3.384339 10 C s 187 3.071070 7 C pz 358 -2.823721 13 C s 360 2.733394 13 C py 188 2.529090 7 C s 180 -2.158837 7 C s 391 2.162010 14 F s 213 -2.090099 8 F s Vector 285 Occ=0.000000D+00 E= 2.642898D+00 MO Center= 5.0D-01, -5.2D-02, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.921920 7 C s 39 -3.271977 2 C s 271 -2.874372 10 C s 273 2.716564 10 C py 300 2.513716 11 F s 329 -2.126724 12 F s 180 -2.049044 7 C s 359 1.834875 13 C px 449 1.642981 16 F s 360 -1.616711 13 C py Vector 286 Occ=0.000000D+00 E= 2.659087D+00 MO Center= -5.0D-01, 1.8D-01, -5.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.276900 10 C s 100 -3.801011 4 C pz 97 -3.281300 4 C s 39 3.077918 2 C s 126 2.458402 5 F s 184 -2.257620 7 C s 186 -2.239794 7 C py 358 -2.205847 13 C s 272 -2.069561 10 C px 242 2.037251 9 F s Vector 287 Occ=0.000000D+00 E= 2.671052D+00 MO Center= 4.5D-01, -3.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.307043 4 C s 271 -7.192026 10 C s 93 -2.538394 4 C s 275 -2.318814 10 C s 272 2.213090 10 C px 101 2.095224 4 C s 267 1.943768 10 C s 416 -1.910584 15 F s 186 1.766447 7 C py 116 -1.503071 4 C dzz Vector 288 Occ=0.000000D+00 E= 2.685285D+00 MO Center= -3.0D-02, -4.9D-02, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 4.027479 7 C py 213 3.135797 8 F s 39 -2.948790 2 C s 242 -2.264285 9 F s 184 2.252305 7 C s 271 -1.933910 10 C s 101 -1.880883 4 C s 217 1.887919 8 F s 100 1.858758 4 C pz 35 1.810505 2 C s Vector 289 Occ=0.000000D+00 E= 2.699583D+00 MO Center= -6.2D-01, -6.4D-02, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.133851 6 F s 100 2.794470 4 C pz 97 2.677989 4 C s 93 -2.359631 4 C s 184 -2.271930 7 C s 116 -2.035749 4 C dzz 186 -1.637914 7 C py 98 1.621036 4 C px 99 1.469153 4 C py 272 1.389114 10 C px Vector 290 Occ=0.000000D+00 E= 2.723100D+00 MO Center= 3.4D-01, -6.6D-02, -3.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.390446 7 C s 97 -4.247817 4 C s 188 -3.337094 7 C s 358 -2.991676 13 C s 362 2.387140 13 C s 361 2.213035 13 C pz 273 -2.109241 10 C py 300 -1.864387 11 F s 187 1.816670 7 C pz 180 -1.770040 7 C s Vector 291 Occ=0.000000D+00 E= 2.734388D+00 MO Center= 2.2D-01, 8.0D-02, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.578939 7 C s 271 -5.659660 10 C s 187 2.878579 7 C pz 97 -2.713636 4 C s 188 -2.712685 7 C s 273 2.382815 10 C py 180 -2.253663 7 C s 126 -2.169698 5 F s 242 2.073379 9 F s 267 2.052342 10 C s Vector 292 Occ=0.000000D+00 E= 2.792383D+00 MO Center= -5.6D-01, 3.7D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.703800 4 C s 39 -5.772026 2 C s 101 -4.822879 4 C s 184 -4.308236 7 C s 185 2.788221 7 C px 99 2.479964 4 C py 466 2.426374 17 H s 43 2.192973 2 C s 275 2.167125 10 C s 361 1.897477 13 C pz Vector 293 Occ=0.000000D+00 E= 2.817400D+00 MO Center= -5.6D-01, 4.7D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.913787 10 C s 101 5.408075 4 C s 39 5.191709 2 C s 358 -5.149699 13 C s 275 -4.373112 10 C s 267 -2.945978 10 C s 466 -2.848169 17 H s 272 -2.622816 10 C px 43 -2.411840 2 C s 97 -2.419667 4 C s Vector 294 Occ=0.000000D+00 E= 2.827509D+00 MO Center= -7.6D-01, 2.0D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.997869 10 C s 101 3.157818 4 C s 39 3.072330 2 C s 466 -2.473265 17 H s 57 1.948558 2 C dyz 187 -1.935722 7 C pz 43 -1.819111 2 C s 242 -1.706623 9 F s 202 -1.645228 7 C dyz 274 -1.645931 10 C pz Vector 295 Occ=0.000000D+00 E= 2.909066D+00 MO Center= 6.3D-02, -1.1D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.622645 10 C s 271 -5.149887 10 C s 358 4.437785 13 C s 362 -3.004488 13 C s 184 2.565368 7 C s 354 -2.471903 13 C s 185 2.392963 7 C px 466 -2.263844 17 H s 97 2.201576 4 C s 101 -2.184818 4 C s Vector 296 Occ=0.000000D+00 E= 2.939468D+00 MO Center= 1.6D-01, 1.3D-01, -8.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.649256 9 F s 286 2.370674 10 C dxy 466 -2.249551 17 H s 43 2.013761 2 C s 271 -1.943894 10 C s 186 -1.785898 7 C py 187 1.610094 7 C pz 416 1.598891 15 F s 203 -1.522105 7 C dzz 373 -1.403113 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.983069D+00 MO Center= -1.4D+00, 4.9D-01, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.588270 4 C s 101 3.317301 4 C s 275 -3.185349 10 C s 466 -2.594338 17 H s 40 -2.565547 2 C px 43 -2.547785 2 C s 39 -2.082159 2 C s 358 -2.025856 13 C s 362 1.960842 13 C s 116 -1.604834 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999234D+00 MO Center= -6.9D-01, -5.2D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.989063 4 C s 39 -3.540556 2 C s 184 -3.235144 7 C s 99 2.620994 4 C py 112 -2.528017 4 C dxy 213 -2.141092 8 F s 199 -2.086655 7 C dxy 186 -2.001266 7 C py 273 -1.716384 10 C py 329 1.632198 12 F s Vector 299 Occ=0.000000D+00 E= 3.050130D+00 MO Center= -3.0D-02, -2.1D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.341981 7 C s 271 -3.633524 10 C s 186 2.402491 7 C py 272 2.325403 10 C px 113 2.271857 4 C dxz 187 2.189644 7 C pz 200 1.967908 7 C dxz 180 -1.787387 7 C s 100 -1.777085 4 C pz 300 -1.679960 11 F s Vector 300 Occ=0.000000D+00 E= 3.110077D+00 MO Center= 2.2D-01, -7.9D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.069456 7 C s 97 3.034881 4 C s 188 2.883751 7 C s 43 -2.555474 2 C s 274 -2.066196 10 C pz 213 -1.933936 8 F s 362 -1.865717 13 C s 201 1.555975 7 C dyy 358 1.556796 13 C s 98 1.544286 4 C px Vector 301 Occ=0.000000D+00 E= 3.132308D+00 MO Center= 2.6D-01, -1.0D-01, 8.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.466357 7 C s 39 3.085719 2 C s 271 -2.348889 10 C s 188 -2.316686 7 C s 373 1.988126 13 C dxy 287 -1.973252 10 C dxz 272 1.840695 10 C px 300 -1.611560 11 F s 275 1.594902 10 C s 97 -1.421128 4 C s Vector 302 Occ=0.000000D+00 E= 3.147463D+00 MO Center= 6.2D-01, -1.9D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.039133 12 F s 273 1.934130 10 C py 376 -1.892306 13 C dyz 288 1.602269 10 C dyy 362 1.408182 13 C s 289 -1.301082 10 C dyz 372 1.191036 13 C dxx 333 -1.143778 12 F s 43 -1.111464 2 C s 100 1.112756 4 C pz Vector 303 Occ=0.000000D+00 E= 3.239923D+00 MO Center= 6.7D-04, -6.4D-02, 5.6D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.260294 10 C s 188 2.528112 7 C s 329 2.061535 12 F s 416 1.928514 15 F s 126 -1.905751 5 F s 445 1.782670 16 F s 185 -1.755685 7 C px 99 -1.590696 4 C py 155 -1.583391 6 F s 267 -1.554026 10 C s Vector 304 Occ=0.000000D+00 E= 3.309229D+00 MO Center= -5.2D-01, 7.3D-02, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.856740 7 C s 242 -2.052722 9 F s 39 1.972074 2 C s 101 -1.874931 4 C s 97 1.741509 4 C s 275 -1.695328 10 C s 466 1.426487 17 H s 184 -1.295701 7 C s 99 -1.251973 4 C py 186 1.202757 7 C py Vector 305 Occ=0.000000D+00 E= 3.331260D+00 MO Center= -9.8D-02, -3.9D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.164620 11 F s 155 1.120989 6 F s 100 0.971614 4 C pz 272 -0.962626 10 C px 112 -0.879000 4 C dxy 159 0.845027 6 F s 35 -0.822989 2 C s 99 0.794380 4 C py 113 -0.757420 4 C dxz 304 0.733267 11 F s Vector 306 Occ=0.000000D+00 E= 3.349314D+00 MO Center= -1.1D+00, 5.6D-01, -7.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.090065 2 C dyz 38 1.577676 2 C pz 100 1.566508 4 C pz 68 1.495037 3 F s 55 1.310085 2 C dxz 42 1.275202 2 C pz 155 1.191909 6 F s 10 -1.053942 1 F s 362 1.050422 13 C s 188 -1.041347 7 C s Vector 307 Occ=0.000000D+00 E= 3.364628D+00 MO Center= -5.6D-02, 1.1D-01, -9.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.583052 7 C s 101 -2.560806 4 C s 39 2.288201 2 C s 185 1.388392 7 C px 41 -1.345740 2 C py 387 -1.349265 14 F s 300 -1.338499 11 F s 213 -1.281329 8 F s 10 1.243736 1 F s 98 1.233737 4 C px Vector 308 Occ=0.000000D+00 E= 3.385826D+00 MO Center= 1.0D-01, 1.9D-01, 2.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.393375 4 C s 188 2.354247 7 C s 39 2.262940 2 C s 300 -1.795071 11 F s 272 1.629404 10 C px 466 1.343586 17 H s 41 -1.256328 2 C py 360 1.224146 13 C py 275 1.217754 10 C s 155 1.120012 6 F s Vector 309 Occ=0.000000D+00 E= 3.405518D+00 MO Center= 6.1D-02, -8.4D-02, 6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.395316 10 C s 184 2.089130 7 C s 271 -2.061556 10 C s 359 -1.834791 13 C px 416 1.823021 15 F s 374 -1.515584 13 C dxz 272 1.387321 10 C px 187 1.283894 7 C pz 186 1.265757 7 C py 466 1.071051 17 H s Vector 310 Occ=0.000000D+00 E= 3.428070D+00 MO Center= 1.3D-01, -4.2D-02, 3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.690074 4 C s 358 2.545653 13 C s 39 -1.988046 2 C s 466 -1.987018 17 H s 242 -1.613571 9 F s 387 -1.559360 14 F s 35 1.538589 2 C s 374 -1.534409 13 C dxz 361 -1.484063 13 C pz 184 -1.425487 7 C s Vector 311 Occ=0.000000D+00 E= 3.457677D+00 MO Center= -5.3D-02, -2.1D-02, 2.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.579762 4 C s 126 -1.715342 5 F s 274 -1.606784 10 C pz 213 -1.579035 8 F s 98 -1.482858 4 C px 329 -1.436419 12 F s 116 1.409280 4 C dzz 300 -1.362296 11 F s 155 -1.327103 6 F s 376 -1.328069 13 C dyz Vector 312 Occ=0.000000D+00 E= 3.462299D+00 MO Center= -1.3D+00, 6.8D-01, -7.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.632380 7 C s 466 -2.544809 17 H s 97 1.719288 4 C s 40 -1.696271 2 C px 41 -1.580702 2 C py 43 -1.577833 2 C s 98 1.577239 4 C px 55 1.486542 2 C dxz 14 1.144030 1 F s 35 1.146232 2 C s Vector 313 Occ=0.000000D+00 E= 3.465924D+00 MO Center= -5.8D-01, 4.0D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.450263 13 C s 55 1.771769 2 C dxz 275 1.587591 10 C s 42 1.468825 2 C pz 376 1.473756 13 C dyz 100 -1.442584 4 C pz 188 -1.277375 7 C s 445 -1.245117 16 F s 93 1.199568 4 C s 155 -1.163269 6 F s Vector 314 Occ=0.000000D+00 E= 3.482037D+00 MO Center= -5.3D-02, 3.4D-02, 4.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.289617 10 C s 373 2.534197 13 C dxy 101 -2.255009 4 C s 445 2.216972 16 F s 155 1.974355 6 F s 115 -1.554799 4 C dyz 360 -1.483941 13 C py 41 -1.407417 2 C py 359 1.379601 13 C px 362 -1.375763 13 C s Vector 315 Occ=0.000000D+00 E= 3.520924D+00 MO Center= 1.4D-01, -2.8D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.286864 7 C s 101 -3.851075 4 C s 376 -2.515754 13 C dyz 273 -1.767833 10 C py 358 1.730822 13 C s 113 1.694984 4 C dxz 100 -1.670968 4 C pz 300 -1.588586 11 F s 184 1.439712 7 C s 272 1.267923 10 C px Vector 316 Occ=0.000000D+00 E= 3.534097D+00 MO Center= 4.8D-01, -2.3D-01, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.447445 13 C dxz 362 1.990211 13 C s 275 -1.944308 10 C s 361 1.939198 13 C pz 376 1.644609 13 C dyz 267 1.601349 10 C s 360 -1.546400 13 C py 290 1.363614 10 C dzz 271 -1.314082 10 C s 274 1.241955 10 C pz Vector 317 Occ=0.000000D+00 E= 3.560002D+00 MO Center= 4.0D-01, -1.5D-01, 6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.016998 7 C s 358 4.723294 13 C s 275 -4.347417 10 C s 361 -4.316202 13 C pz 274 -3.504902 10 C pz 271 -3.093808 10 C s 101 -2.062888 4 C s 272 1.956564 10 C px 287 1.770629 10 C dxz 99 1.717280 4 C py Vector 318 Occ=0.000000D+00 E= 3.573109D+00 MO Center= -1.1D+00, 5.3D-01, -7.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.089656 4 C s 188 -5.497604 7 C s 99 3.434326 4 C py 54 2.948772 2 C dxy 39 -2.495432 2 C s 41 2.474713 2 C py 275 2.261020 10 C s 43 -2.064970 2 C s 187 -1.460908 7 C pz 114 1.320569 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.615772D+00 MO Center= -1.2D-01, -7.9D-02, -4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.544266 10 C s 185 -3.151103 7 C px 98 -2.673866 4 C px 187 -2.676290 7 C pz 272 -2.382665 10 C px 97 -1.922999 4 C s 111 -1.767521 4 C dxx 100 -1.723979 4 C pz 275 1.711495 10 C s 181 -1.502413 7 C px Vector 320 Occ=0.000000D+00 E= 3.632709D+00 MO Center= 1.3D-01, -2.1D-01, -4.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.712364 2 C s 188 2.487844 7 C s 185 1.687512 7 C px 272 1.689916 10 C px 112 -1.602988 4 C dxy 273 -1.590484 10 C py 329 1.509543 12 F s 274 1.473904 10 C pz 43 -1.462208 2 C s 200 -1.428321 7 C dxz Vector 321 Occ=0.000000D+00 E= 3.659877D+00 MO Center= -9.9D-02, -1.1D-01, -3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.001856 4 C s 184 -4.483904 7 C s 43 -4.055359 2 C s 98 3.424503 4 C px 188 -2.706973 7 C s 274 -2.641407 10 C pz 186 -2.454791 7 C py 287 2.325299 10 C dxz 112 2.288621 4 C dxy 187 -2.242238 7 C pz Vector 322 Occ=0.000000D+00 E= 3.672867D+00 MO Center= -6.2D-01, 4.2D-01, -4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.642813 2 C s 40 2.886975 2 C px 184 -2.664768 7 C s 101 2.457120 4 C s 466 2.323047 17 H s 36 1.968193 2 C px 329 1.909615 12 F s 68 -1.896800 3 F s 10 -1.744139 1 F s 99 -1.667788 4 C py Vector 323 Occ=0.000000D+00 E= 3.680215D+00 MO Center= -3.1D-01, -5.8D-02, -6.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.531588 7 C s 115 -2.096412 4 C dyz 126 -1.784135 5 F s 274 1.715518 10 C pz 187 1.566371 7 C pz 466 1.491367 17 H s 10 -1.452757 1 F s 289 -1.374294 10 C dyz 287 -1.361253 10 C dxz 101 -1.275252 4 C s Vector 324 Occ=0.000000D+00 E= 3.696219D+00 MO Center= 3.4D-01, -8.3D-02, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.909581 10 C dyz 97 2.752633 4 C s 271 -2.534074 10 C s 185 2.299813 7 C px 115 -1.898933 4 C dyz 98 1.771440 4 C px 287 -1.744563 10 C dxz 198 -1.530970 7 C dxx 113 1.403781 4 C dxz 100 1.318742 4 C pz Vector 325 Occ=0.000000D+00 E= 3.702299D+00 MO Center= -2.5D-01, 4.2D-02, -3.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.488311 4 C s 275 -5.110906 10 C s 43 -3.005450 2 C s 112 2.721560 4 C dxy 186 -2.106730 7 C py 115 1.864195 4 C dyz 286 -1.783496 10 C dxy 362 1.679318 13 C s 68 -1.588782 3 F s 155 -1.331561 6 F s Vector 326 Occ=0.000000D+00 E= 3.721270D+00 MO Center= -2.7D-01, -6.9D-02, -4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.486529 7 C s 113 -3.680244 4 C dxz 184 3.243397 7 C s 202 2.399156 7 C dyz 200 -1.964366 7 C dxz 289 1.581296 10 C dyz 187 1.545751 7 C pz 126 -1.384887 5 F s 286 1.348821 10 C dxy 203 -1.296114 7 C dzz Vector 327 Occ=0.000000D+00 E= 3.791608D+00 MO Center= 1.9D-01, -1.7D-01, -3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.548441 7 C s 275 -5.464372 10 C s 199 -2.969787 7 C dxy 198 -2.526433 7 C dxx 290 2.267615 10 C dzz 300 -2.265042 11 F s 112 -2.225118 4 C dxy 329 1.977811 12 F s 273 -1.861111 10 C py 115 1.790263 4 C dyz Vector 328 Occ=0.000000D+00 E= 3.826879D+00 MO Center= -6.4D-02, -6.2D-02, -5.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.897560 8 F s 242 -3.859940 9 F s 186 3.020942 7 C py 200 -2.691507 7 C dxz 466 2.241418 17 H s 101 -2.224095 4 C s 188 2.106650 7 C s 182 2.094682 7 C py 115 2.015177 4 C dyz 201 -1.934784 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.886635D+00 MO Center= -1.2D-01, -4.2D-04, -4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.721856 2 C s 466 2.353449 17 H s 40 2.178990 2 C px 358 -2.072545 13 C s 242 1.984870 9 F s 99 -1.765157 4 C py 185 -1.762294 7 C px 274 1.732687 10 C pz 36 1.684291 2 C px 126 1.675554 5 F s Vector 330 Occ=0.000000D+00 E= 3.947997D+00 MO Center= -6.0D-01, 2.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.331807 13 C s 275 -3.072462 10 C s 188 -2.984144 7 C s 43 2.871985 2 C s 416 2.631417 15 F s 155 2.471056 6 F s 445 -2.477217 16 F s 466 2.459234 17 H s 359 -2.274284 13 C px 126 -2.170935 5 F s Vector 331 Occ=0.000000D+00 E= 4.001118D+00 MO Center= -1.3D+00, 1.2D+00, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.211231 3 F s 10 -3.968715 1 F s 275 -3.535777 10 C s 14 2.506572 1 F s 72 -2.410449 3 F s 362 2.249558 13 C s 329 -2.099982 12 F s 184 -1.957397 7 C s 387 -1.911400 14 F s 155 -1.848227 6 F s Vector 332 Occ=0.000000D+00 E= 4.035795D+00 MO Center= 9.7D-01, -3.0D-01, 1.6D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.212235 15 F s 387 -5.810926 14 F s 300 3.450082 11 F s 271 -2.983652 10 C s 101 2.930521 4 C s 360 -2.189766 13 C py 389 -1.987752 14 F py 356 -1.863412 13 C py 433 -1.679972 15 F dyy 68 -1.612599 3 F s Vector 333 Occ=0.000000D+00 E= 4.047355D+00 MO Center= -5.0D-01, 1.3D-01, 7.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 5.473576 16 F s 387 -4.200324 14 F s 416 -3.224230 15 F s 275 2.570696 10 C s 101 2.503856 4 C s 68 -2.466006 3 F s 358 2.260270 13 C s 184 1.969280 7 C s 271 -1.873535 10 C s 42 -1.686262 2 C pz Vector 334 Occ=0.000000D+00 E= 4.049860D+00 MO Center= -1.7D+00, 7.4D-01, -5.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.644367 1 F s 42 -3.109251 2 C pz 445 -3.117725 16 F s 387 2.050673 14 F s 271 -1.821256 10 C s 68 -1.790579 3 F s 97 1.463314 4 C s 72 -1.397865 3 F s 39 -1.332606 2 C s 416 1.228130 15 F s Vector 335 Occ=0.000000D+00 E= 4.095314D+00 MO Center= -6.4D-01, -2.1D-01, -7.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.040204 10 C s 155 4.986079 6 F s 213 4.027687 8 F s 362 3.643159 13 C s 97 -3.441116 4 C s 126 -3.083942 5 F s 242 -2.876450 9 F s 188 2.673832 7 C s 329 -2.594195 12 F s 68 -2.481489 3 F s Vector 336 Occ=0.000000D+00 E= 4.122360D+00 MO Center= -3.5D-01, 3.3D-01, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.383198 4 C s 188 -5.740536 7 C s 242 -4.506686 9 F s 275 4.420273 10 C s 43 -4.042441 2 C s 126 4.027771 5 F s 10 -3.148743 1 F s 68 -3.127000 3 F s 97 -3.060536 4 C s 329 3.019306 12 F s Vector 337 Occ=0.000000D+00 E= 4.128813D+00 MO Center= -1.5D+00, 5.0D-01, -8.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.043823 2 C s 184 3.484011 7 C s 97 -1.893359 4 C s 199 -1.845008 7 C dxy 155 -1.641080 6 F s 35 -1.591466 2 C s 53 -1.575213 2 C dxx 387 -1.560880 14 F s 112 -1.460167 4 C dxy 40 1.403833 2 C px Vector 338 Occ=0.000000D+00 E= 4.147140D+00 MO Center= 7.9D-01, -2.0D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.737772 11 F s 188 4.705351 7 C s 275 -4.209712 10 C s 416 4.113401 15 F s 358 -4.030211 13 C s 271 3.356883 10 C s 213 3.082113 8 F s 445 2.819197 16 F s 362 2.542648 13 C s 155 -2.409781 6 F s Vector 339 Occ=0.000000D+00 E= 4.197866D+00 MO Center= 2.5D-01, -2.5D-01, -6.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.394490 4 C s 300 -5.808561 11 F s 155 5.457430 6 F s 387 -4.046074 14 F s 275 -3.366176 10 C s 329 2.772087 12 F s 68 2.643559 3 F s 272 2.358972 10 C px 100 2.274191 4 C pz 126 -2.023109 5 F s Vector 340 Occ=0.000000D+00 E= 4.222168D+00 MO Center= 3.5D-01, -2.8D-01, 2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.560212 8 F s 242 -4.214234 9 F s 358 4.056258 13 C s 445 -3.572598 16 F s 97 3.069697 4 C s 43 2.856334 2 C s 387 -2.777752 14 F s 155 -2.763031 6 F s 10 2.458370 1 F s 362 -2.098373 13 C s Vector 341 Occ=0.000000D+00 E= 4.246042D+00 MO Center= 4.0D-01, 3.3D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.199924 10 C s 329 -4.752786 12 F s 68 -4.188788 3 F s 10 -3.718771 1 F s 39 3.715243 2 C s 300 -3.650372 11 F s 213 -2.889955 8 F s 362 2.791046 13 C s 155 -2.579576 6 F s 275 -2.500660 10 C s Vector 342 Occ=0.000000D+00 E= 4.276066D+00 MO Center= 2.7D-01, -1.1D-01, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.037067 7 C s 445 3.516445 16 F s 101 -3.274312 4 C s 213 -2.891399 8 F s 275 -2.492918 10 C s 362 2.451515 13 C s 188 2.414827 7 C s 387 2.334039 14 F s 97 -2.107784 4 C s 130 1.774053 5 F s Vector 343 Occ=0.000000D+00 E= 4.289774D+00 MO Center= -2.7D-02, -2.9D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.871181 4 C s 184 -4.241663 7 C s 97 3.087985 4 C s 329 2.997165 12 F s 43 -2.889413 2 C s 188 -2.730655 7 C s 271 -1.958901 10 C s 126 -1.848704 5 F s 10 -1.763035 1 F s 213 1.771749 8 F s Vector 344 Occ=0.000000D+00 E= 4.308344D+00 MO Center= -3.7D-01, -4.2D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.223128 4 C s 126 7.203343 5 F s 97 -6.123637 4 C s 329 -4.562299 12 F s 271 4.462375 10 C s 43 -4.205312 2 C s 155 3.715462 6 F s 213 3.715882 8 F s 184 -3.641945 7 C s 275 -2.068422 10 C s Vector 345 Occ=0.000000D+00 E= 4.324478D+00 MO Center= 3.1D-01, 4.4D-01, -4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.086670 10 C s 184 -6.239758 7 C s 242 5.749204 9 F s 362 -3.826218 13 C s 329 2.982248 12 F s 43 -2.962707 2 C s 188 2.733201 7 C s 300 2.590382 11 F s 213 1.961119 8 F s 68 -1.853311 3 F s Vector 346 Occ=0.000000D+00 E= 4.326515D+00 MO Center= -3.7D-01, 3.0D-02, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.785592 7 C s 275 -10.589590 10 C s 101 -5.537789 4 C s 184 -5.192202 7 C s 242 3.488810 9 F s 10 -3.300007 1 F s 445 -3.234511 16 F s 362 2.823259 13 C s 213 2.359772 8 F s 191 2.318205 7 C pz Vector 347 Occ=0.000000D+00 E= 4.361306D+00 MO Center= -1.8D-01, -6.1D-02, -5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.171806 4 C s 275 -11.156908 10 C s 362 8.074970 13 C s 43 -8.031805 2 C s 188 -6.478535 7 C s 300 -3.405489 11 F s 155 3.282149 6 F s 126 3.086049 5 F s 103 2.926700 4 C py 159 -2.588844 6 F s Vector 348 Occ=0.000000D+00 E= 4.371206D+00 MO Center= 7.7D-01, -7.2D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.812928 7 C s 275 -15.772597 10 C s 101 -7.893550 4 C s 213 4.655029 8 F s 217 -3.268772 8 F s 191 3.240799 7 C pz 362 3.081687 13 C s 242 2.936055 9 F s 246 -2.395960 9 F s 271 -2.356366 10 C s Vector 349 Occ=0.000000D+00 E= 4.378811D+00 MO Center= 3.3D-01, -1.3D-01, 2.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -4.286271 13 C s 188 3.990092 7 C s 213 -3.153409 8 F s 242 3.168477 9 F s 184 2.611198 7 C s 445 -2.622192 16 F s 97 -2.526315 4 C s 449 2.410274 16 F s 271 2.355703 10 C s 300 -2.280083 11 F s Vector 350 Occ=0.000000D+00 E= 4.403925D+00 MO Center= -5.4D-02, -5.8D-02, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.706984 10 C s 362 -5.205852 13 C s 188 3.861516 7 C s 242 -3.299807 9 F s 43 -3.046070 2 C s 358 -2.914529 13 C s 97 2.742468 4 C s 184 2.566909 7 C s 217 -2.417689 8 F s 126 -2.207742 5 F s Vector 351 Occ=0.000000D+00 E= 4.421421D+00 MO Center= -2.2D-01, 3.3D-01, -9.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.506280 4 C s 275 -7.053237 10 C s 43 -5.314366 2 C s 97 3.632248 4 C s 329 -3.611860 12 F s 362 2.524098 13 C s 213 -2.496901 8 F s 39 -2.334213 2 C s 126 2.085031 5 F s 130 -1.988786 5 F s Vector 352 Occ=0.000000D+00 E= 4.429847D+00 MO Center= -3.9D-01, 7.5D-02, 1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.785295 4 C s 275 6.266276 10 C s 126 5.340393 5 F s 43 -5.148517 2 C s 362 -4.668317 13 C s 329 4.445527 12 F s 130 -3.812449 5 F s 333 -3.644160 12 F s 184 -2.816813 7 C s 242 2.287756 9 F s Vector 353 Occ=0.000000D+00 E= 4.475734D+00 MO Center= -2.8D-01, 1.4D-02, -6.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.079936 2 C s 97 2.002311 4 C s 184 -1.947917 7 C s 213 1.898526 8 F s 358 -1.815162 13 C s 101 -1.768254 4 C s 181 -1.660298 7 C px 39 1.619714 2 C s 94 -1.556906 4 C px 362 -1.497674 13 C s Vector 354 Occ=0.000000D+00 E= 4.860274D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.561160 4 C s 43 -5.653891 2 C s 188 -2.219610 7 C s 184 1.586387 7 C s 275 -1.535221 10 C s 36 -1.420128 2 C px 103 1.390493 4 C py 467 1.344684 17 H s 469 -1.208082 17 H px 97 -1.065175 4 C s Vector 355 Occ=0.000000D+00 E= 6.287497D+00 MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.778035 7 C s 101 -2.919701 4 C s 278 1.839610 10 C pz 362 -1.701284 13 C s 43 1.638841 2 C s 271 1.004214 10 C s 190 0.942735 7 C py 275 -0.909919 10 C s 384 0.805694 14 F px 103 -0.767741 4 C py Vector 356 Occ=0.000000D+00 E= 6.316577D+00 MO Center= 3.2D-01, 1.4D-01, 8.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.912592 4 C s 97 1.623616 4 C s 275 -1.483743 10 C s 43 -1.431851 2 C s 414 0.945654 15 F py 410 -0.757343 15 F py 418 -0.666518 15 F py 39 -0.615438 2 C s 188 0.609096 7 C s 443 -0.529347 16 F py Vector 357 Occ=0.000000D+00 E= 6.322560D+00 MO Center= 2.4D-01, 2.5D-01, -4.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.986085 13 C s 101 -0.807849 4 C s 189 -0.799364 7 C px 275 -0.677623 10 C s 65 0.672881 3 F px 43 0.659012 2 C s 242 -0.658131 9 F s 273 -0.644488 10 C py 186 0.635636 7 C py 213 0.631502 8 F s Vector 358 Occ=0.000000D+00 E= 6.328679D+00 MO Center= -3.1D-01, 5.2D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.576599 7 C s 43 -2.810267 2 C s 39 -2.612654 2 C s 102 -1.053936 4 C px 103 1.020973 4 C py 362 -0.997575 13 C s 14 0.863903 1 F s 35 0.770251 2 C s 414 -0.718291 15 F py 45 0.703650 2 C py Vector 359 Occ=0.000000D+00 E= 6.337230D+00 MO Center= -3.7D-02, -3.4D-01, 9.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.723241 7 C s 43 1.645880 2 C s 362 1.619560 13 C s 275 -1.377630 10 C s 184 1.057016 7 C s 97 1.024892 4 C s 360 0.959239 13 C py 101 -0.802951 4 C s 391 0.770522 14 F s 39 -0.739384 2 C s Vector 360 Occ=0.000000D+00 E= 6.344742D+00 MO Center= 5.2D-02, 3.6D-01, 3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.040116 7 C s 39 -2.526360 2 C s 275 -2.388202 10 C s 101 -2.330068 4 C s 43 -1.487841 2 C s 102 -1.381906 4 C px 97 0.900992 4 C s 278 0.867124 10 C pz 276 0.713342 10 C px 35 0.689659 2 C s Vector 361 Occ=0.000000D+00 E= 6.353202D+00 MO Center= 8.0D-02, 6.2D-02, 8.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.296529 10 C s 362 -3.319681 13 C s 101 2.544459 4 C s 188 -2.315135 7 C s 358 -2.269233 13 C s 43 -1.663153 2 C s 184 1.576765 7 C s 39 -1.050579 2 C s 449 1.008555 16 F s 365 0.934027 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367684D+00 MO Center= -8.3D-01, -2.4D-01, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.588467 10 C s 101 -2.900470 4 C s 189 -2.609598 7 C px 278 -1.710757 10 C pz 97 1.562726 4 C s 191 -1.523312 7 C pz 188 -1.339344 7 C s 39 -1.289397 2 C s 102 -1.174568 4 C px 43 -1.074060 2 C s Vector 363 Occ=0.000000D+00 E= 6.384811D+00 MO Center= -2.1D-02, 9.3D-02, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.834806 4 C s 188 -3.486119 7 C s 102 1.525622 4 C px 189 1.401143 7 C px 97 -1.324646 4 C s 358 1.314685 13 C s 43 -1.229425 2 C s 184 1.056427 7 C s 39 0.912762 2 C s 449 -0.878309 16 F s Vector 364 Occ=0.000000D+00 E= 6.393100D+00 MO Center= 5.9D-01, -2.6D-01, 2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.393736 10 C s 362 -2.518053 13 C s 188 -2.133407 7 C s 358 -1.347947 13 C s 97 -0.876746 4 C s 391 0.852534 14 F s 39 0.835047 2 C s 359 -0.822071 13 C px 191 -0.768749 7 C pz 272 -0.730313 10 C px Vector 365 Occ=0.000000D+00 E= 6.403702D+00 MO Center= 1.9D-02, 2.1D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.352004 4 C s 188 -1.957168 7 C s 189 1.459231 7 C px 275 -1.308608 10 C s 102 0.935202 4 C px 358 -0.917769 13 C s 360 -0.896647 13 C py 271 -0.850673 10 C s 14 -0.805535 1 F s 449 0.795727 16 F s Vector 366 Occ=0.000000D+00 E= 6.404978D+00 MO Center= 4.3D-01, 5.0D-01, 8.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.527526 4 C s 39 1.405493 2 C s 97 -0.887269 4 C s 272 -0.843840 10 C px 304 0.782230 11 F s 391 0.701152 14 F s 326 -0.664800 12 F px 360 0.645910 13 C py 329 -0.636661 12 F s 184 -0.609383 7 C s Vector 367 Occ=0.000000D+00 E= 6.408277D+00 MO Center= -6.2D-04, 5.8D-02, -7.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.373281 13 C s 275 3.015706 10 C s 188 -2.425183 7 C s 271 -2.072361 10 C s 101 1.427770 4 C s 43 -1.185243 2 C s 184 1.009760 7 C s 354 -0.986468 13 C s 391 -0.813041 14 F s 210 -0.767747 8 F px Vector 368 Occ=0.000000D+00 E= 6.418895D+00 MO Center= -2.5D-01, -5.3D-02, -6.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.327653 4 C s 188 -3.721320 7 C s 275 3.295343 10 C s 362 -1.637627 13 C s 43 -1.620925 2 C s 271 -1.432508 10 C s 102 1.333253 4 C px 358 1.238062 13 C s 184 -1.038061 7 C s 273 -0.944521 10 C py Vector 369 Occ=0.000000D+00 E= 6.423036D+00 MO Center= -2.0D-01, -6.0D-01, -5.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.651160 4 C s 275 -1.314202 10 C s 278 1.096334 10 C pz 98 -0.965255 4 C px 102 0.949897 4 C px 189 0.911063 7 C px 362 -0.835236 13 C s 130 -0.827751 5 F s 99 -0.771395 4 C py 184 0.771938 7 C s Vector 370 Occ=0.000000D+00 E= 6.433888D+00 MO Center= 1.5D-01, -2.1D-01, -3.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.779057 7 C s 184 -2.082944 7 C s 362 -1.596027 13 C s 101 1.586605 4 C s 43 -1.556707 2 C s 130 -1.295794 5 F s 100 1.174846 4 C pz 333 -1.128936 12 F s 273 0.987955 10 C py 191 0.922847 7 C pz Vector 371 Occ=0.000000D+00 E= 6.446410D+00 MO Center= 6.1D-01, 4.1D-01, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.364684 4 C s 43 -3.003563 2 C s 358 2.546796 13 C s 188 -2.287325 7 C s 275 2.240195 10 C s 97 -2.079030 4 C s 333 -1.353454 12 F s 278 -1.049276 10 C pz 273 0.953302 10 C py 103 0.886047 4 C py Vector 372 Occ=0.000000D+00 E= 6.453950D+00 MO Center= 2.6D-01, -6.9D-01, -6.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.256435 10 C s 362 -2.452839 13 C s 271 -2.378783 10 C s 188 -2.086408 7 C s 187 1.455450 7 C pz 358 -1.345492 13 C s 246 1.256881 9 F s 43 1.028999 2 C s 185 -0.913277 7 C px 416 0.849659 15 F s Vector 373 Occ=0.000000D+00 E= 6.462677D+00 MO Center= 3.4D-01, 8.3D-02, 7.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.001117 13 C s 275 3.499867 10 C s 272 1.836952 10 C px 101 -1.618500 4 C s 39 -1.534402 2 C s 271 -1.387264 10 C s 188 -1.374066 7 C s 186 1.071075 7 C py 362 -1.016602 13 C s 304 -1.011390 11 F s Vector 374 Occ=0.000000D+00 E= 6.506380D+00 MO Center= -9.4D-01, 2.4D-01, 4.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.157527 4 C s 188 -6.706598 7 C s 184 3.092415 7 C s 275 2.648639 10 C s 39 2.131858 2 C s 43 -2.004536 2 C s 271 -1.377925 10 C s 99 -1.336464 4 C py 445 1.117627 16 F s 189 1.087208 7 C px Vector 375 Occ=0.000000D+00 E= 6.520472D+00 MO Center= 5.7D-01, 6.0D-01, 4.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.509766 7 C s 275 -3.338370 10 C s 97 3.242611 4 C s 271 2.835426 10 C s 130 -1.665391 5 F s 184 -1.449815 7 C s 358 -1.319280 13 C s 191 1.202773 7 C pz 43 -1.184549 2 C s 217 -1.183651 8 F s Vector 376 Occ=0.000000D+00 E= 6.527340D+00 MO Center= 1.5D-01, -5.2D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.133935 4 C s 188 1.714990 7 C s 185 1.566361 7 C px 362 -1.471706 13 C s 304 -1.312954 11 F s 130 -1.205762 5 F s 275 1.165581 10 C s 246 -1.111561 9 F s 271 0.985488 10 C s 272 0.935344 10 C px Vector 377 Occ=0.000000D+00 E= 6.551303D+00 MO Center= 2.8D-01, -2.4D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.966133 10 C s 362 -5.692921 13 C s 188 3.489449 7 C s 101 2.600168 4 C s 184 2.565919 7 C s 43 -2.495765 2 C s 97 2.359707 4 C s 217 -2.092339 8 F s 246 -1.901778 9 F s 278 1.827341 10 C pz Vector 378 Occ=0.000000D+00 E= 6.569315D+00 MO Center= -3.4D-01, -2.0D-02, -2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.644791 10 C s 184 3.678098 7 C s 101 -3.523179 4 C s 271 2.976371 10 C s 97 -2.920390 4 C s 362 -2.824411 13 C s 39 -2.132872 2 C s 188 2.032234 7 C s 358 -1.957846 13 C s 126 1.377368 5 F s Vector 379 Occ=0.000000D+00 E= 6.578093D+00 MO Center= -4.3D-01, -6.4D-01, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.838851 4 C s 275 -2.486743 10 C s 184 -2.461828 7 C s 43 2.013059 2 C s 213 1.533894 8 F s 272 -1.535536 10 C px 387 1.520737 14 F s 159 -1.394393 6 F s 304 1.396816 11 F s 189 1.386713 7 C px Vector 380 Occ=0.000000D+00 E= 6.582326D+00 MO Center= 1.1D+00, -9.9D-02, -3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.286219 10 C s 188 8.722058 7 C s 271 -4.198531 10 C s 101 -4.037936 4 C s 184 3.744369 7 C s 362 3.250656 13 C s 333 1.460507 12 F s 304 1.339177 11 F s 191 1.232122 7 C pz 276 1.174817 10 C px Vector 381 Occ=0.000000D+00 E= 6.619401D+00 MO Center= -1.2D+00, 9.7D-01, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.175943 4 C s 43 -5.523939 2 C s 39 -4.806003 2 C s 97 3.737638 4 C s 271 -1.523445 10 C s 103 1.472146 4 C py 184 1.453226 7 C s 358 1.401832 13 C s 275 -1.206473 10 C s 14 1.168842 1 F s Vector 382 Occ=0.000000D+00 E= 6.742368D+00 MO Center= -1.3D+00, 1.2D+00, -6.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.196593 7 C s 275 -2.172192 10 C s 101 1.646513 4 C s 271 -1.586285 10 C s 97 1.519124 4 C s 184 1.333310 7 C s 43 -1.258134 2 C s 39 -1.026273 2 C s 9 1.010388 1 F pz 5 -0.749582 1 F pz Vector 383 Occ=0.000000D+00 E= 6.774914D+00 MO Center= 7.6D-01, -5.5D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.265954 4 C s 101 1.117511 4 C s 385 -1.058331 14 F py 188 -0.786543 7 C s 381 0.783233 14 F py 360 0.755060 13 C py 273 -0.652714 10 C py 391 0.633931 14 F s 327 0.622745 12 F py 356 -0.616918 13 C py Vector 384 Occ=0.000000D+00 E= 6.811138D+00 MO Center= 2.5D-01, -3.3D-01, 3.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.087611 7 C s 100 0.783752 4 C pz 362 -0.759413 13 C s 185 -0.679475 7 C px 275 0.678035 10 C s 290 0.641612 10 C dzz 442 -0.609193 16 F px 211 -0.604185 8 F py 297 -0.595335 11 F px 273 -0.573883 10 C py Vector 385 Occ=0.000000D+00 E= 6.835042D+00 MO Center= 1.2D-01, -1.6D-01, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.681349 7 C s 184 1.745666 7 C s 101 -1.532009 4 C s 271 1.237774 10 C s 97 -0.994106 4 C s 442 -0.970519 16 F px 358 -0.935887 13 C s 186 -0.816942 7 C py 187 0.758921 7 C pz 362 -0.743819 13 C s Vector 386 Occ=0.000000D+00 E= 6.887632D+00 MO Center= 1.2D-01, -1.0D-01, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.583691 7 C s 101 -2.819419 4 C s 275 -2.134721 10 C s 184 1.331500 7 C s 43 0.931144 2 C s 115 -0.824476 4 C dyz 186 0.690736 7 C py 297 -0.683298 11 F px 202 0.678720 7 C dyz 190 0.673377 7 C py Vector 387 Occ=0.000000D+00 E= 6.940732D+00 MO Center= 6.6D-01, -3.8D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.063321 10 C s 358 1.048466 13 C s 39 -0.930528 2 C s 362 -0.918376 13 C s 211 -0.877616 8 F py 188 -0.812808 7 C s 97 -0.807000 4 C s 288 -0.750703 10 C dyy 327 -0.748499 12 F py 99 -0.691211 4 C py Vector 388 Occ=0.000000D+00 E= 8.668603D+00 MO Center= 8.2D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.873034 13 C s 271 -9.860326 10 C s 354 3.283569 13 C s 372 -3.120670 13 C dxx 375 -3.096540 13 C dyy 377 -3.053426 13 C dzz 366 -2.526371 13 C dxx 369 -2.529435 13 C dyy 371 -2.484055 13 C dzz 184 2.450191 7 C s Vector 389 Occ=0.000000D+00 E= 8.677243D+00 MO Center= 4.0D-02, -3.2D-01, -5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.528881 7 C s 97 -8.444856 4 C s 271 -4.885476 10 C s 358 -3.410801 13 C s 180 2.895578 7 C s 203 -2.823890 7 C dzz 198 -2.806248 7 C dxx 201 -2.789251 7 C dyy 195 -2.273383 7 C dyy 197 -2.253003 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.700151D+00 MO Center= -1.2D+00, 6.8D-01, -7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.777423 2 C s 97 -6.483217 4 C s 271 4.195251 10 C s 184 -3.805432 7 C s 35 3.481388 2 C s 53 -3.066161 2 C dxx 58 -2.918846 2 C dzz 56 -2.902175 2 C dyy 101 -2.622131 4 C s 47 -2.534679 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.723890D+00 MO Center= -6.1D-01, 2.1D-01, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.218095 4 C s 271 -5.019640 10 C s 39 4.908513 2 C s 358 -4.016283 13 C s 35 3.094520 2 C s 93 2.858447 4 C s 114 -2.198280 4 C dyy 116 -2.179148 4 C dzz 101 -2.105469 4 C s 354 -2.096859 13 C s Vector 392 Occ=0.000000D+00 E= 8.772299D+00 MO Center= 3.2D-01, -1.7D-01, -2.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.812621 7 C s 271 6.433962 10 C s 97 3.813009 4 C s 180 3.277258 7 C s 267 3.116965 10 C s 93 2.476197 4 C s 192 -1.950901 7 C dxx 198 -1.952841 7 C dxx 203 -1.943774 7 C dzz 197 -1.933963 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984638D+00 MO Center= 3.2D-01, -3.8D-01, 1.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.706621 4 C s 188 -1.320985 7 C s 271 1.191056 10 C s 184 -1.126364 7 C s 275 1.021059 10 C s 39 -0.987316 2 C s 397 -0.949750 14 F dxz 101 0.918842 4 C s 457 0.826696 16 F dyz 428 -0.513660 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993951D+00 MO Center= 7.6D-01, -6.4D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.074334 10 C s 97 0.868708 4 C s 428 -0.767765 15 F dyz 39 -0.666498 2 C s 188 0.633901 7 C s 184 -0.618703 7 C s 395 0.565629 14 F dxx 400 -0.534969 14 F dzz 251 -0.458847 9 F dxy 339 -0.459659 12 F dxz Vector 395 Occ=0.000000D+00 E= 9.008274D+00 MO Center= 5.1D-01, 1.1D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.293487 2 C s 188 -1.291514 7 C s 184 -0.961846 7 C s 358 -0.935380 13 C s 425 0.816591 15 F dxy 457 0.703191 16 F dyz 454 0.634679 16 F dxy 14 -0.584444 1 F s 101 0.521922 4 C s 426 -0.515907 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.010113D+00 MO Center= -6.6D-01, -4.6D-01, -7.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.919794 4 C s 188 -0.835857 7 C s 39 -0.785047 2 C s 136 -0.661073 5 F dxz 138 0.619895 5 F dyz 101 0.562378 4 C s 167 0.565007 6 F dyz 187 -0.534218 7 C pz 184 -0.512207 7 C s 251 -0.497487 9 F dxy Vector 397 Occ=0.000000D+00 E= 9.011695D+00 MO Center= -3.2D-01, 4.2D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.151302 13 C s 271 -0.781676 10 C s 78 -0.746678 3 F dxz 457 -0.542602 16 F dyz 20 -0.504626 1 F dxz 97 0.451729 4 C s 312 -0.422416 11 F dyz 77 -0.410768 3 F dxy 273 0.407145 10 C py 362 0.400132 13 C s Vector 398 Occ=0.000000D+00 E= 9.021942D+00 MO Center= 9.6D-01, 8.3D-02, -1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.397291 13 C s 39 1.247287 2 C s 97 1.204247 4 C s 312 -1.056222 11 F dyz 188 0.934609 7 C s 275 0.911951 10 C s 362 -0.901822 13 C s 339 0.865997 12 F dxz 43 -0.564551 2 C s 101 0.519072 4 C s Vector 399 Occ=0.000000D+00 E= 9.022953D+00 MO Center= 3.7D-01, -1.3D-01, -2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.824960 7 C s 251 0.734387 9 F dxy 223 -0.679828 8 F dxz 101 -0.574944 4 C s 78 0.482547 3 F dxz 275 -0.480149 10 C s 126 -0.444521 5 F s 428 -0.416962 15 F dyz 339 0.414246 12 F dxz 329 -0.411884 12 F s Vector 400 Occ=0.000000D+00 E= 9.025379D+00 MO Center= 2.4D-01, -3.6D-01, -2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.924361 13 C s 97 -0.670979 4 C s 164 -0.600815 6 F dxy 223 -0.500151 8 F dxz 165 0.497295 6 F dxz 184 -0.496012 7 C s 35 -0.482323 2 C s 188 -0.479213 7 C s 101 0.464349 4 C s 312 0.432808 11 F dyz Vector 401 Occ=0.000000D+00 E= 9.067936D+00 MO Center= -4.7D-02, 5.0D-01, -4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -0.655183 10 C s 39 0.629456 2 C s 362 -0.559006 13 C s 80 -0.540295 3 F dyz 101 0.517344 4 C s 72 -0.475566 3 F s 164 -0.435298 6 F dxy 285 0.434274 10 C dxx 275 0.431879 10 C s 337 0.429504 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.084801D+00 MO Center= 1.3D-01, -3.1D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.116927 13 C s 275 0.794425 10 C s 271 -0.582683 10 C s 251 -0.523611 9 F dxy 223 0.490181 8 F dxz 135 0.482490 5 F dxy 39 -0.473829 2 C s 329 0.444224 12 F s 273 -0.426315 10 C py 101 -0.408163 4 C s Vector 403 Occ=0.000000D+00 E= 9.086978D+00 MO Center= -7.6D-01, 8.1D-01, -9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.399638 10 C s 271 1.187341 10 C s 77 0.881647 3 F dxy 43 -0.800329 2 C s 362 -0.777888 13 C s 101 0.728080 4 C s 19 -0.623074 1 F dxy 80 0.613093 3 F dyz 246 -0.598578 9 F s 184 0.521492 7 C s Vector 404 Occ=0.000000D+00 E= 9.099230D+00 MO Center= 3.0D-01, -6.3D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.932576 14 F dxy 397 0.797459 14 F dxz 425 -0.530138 15 F dxy 358 -0.504324 13 C s 180 0.498591 7 C s 39 -0.489265 2 C s 402 -0.473679 14 F dxy 164 0.455674 6 F dxy 428 -0.447804 15 F dyz 271 0.411231 10 C s Vector 405 Occ=0.000000D+00 E= 9.107367D+00 MO Center= 3.2D-01, 5.2D-02, 1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.264736 7 C s 39 -0.936596 2 C s 101 -0.725081 4 C s 275 0.712276 10 C s 180 0.682534 7 C s 455 0.658611 16 F dxz 362 -0.570338 13 C s 397 0.553266 14 F dxz 339 -0.515069 12 F dxz 425 0.516917 15 F dxy Vector 406 Occ=0.000000D+00 E= 9.115238D+00 MO Center= -6.1D-01, 3.2D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.363085 13 C s 97 -0.728539 4 C s 184 0.696242 7 C s 19 0.679941 1 F dxy 275 -0.583608 10 C s 333 -0.562887 12 F s 180 -0.546662 7 C s 185 -0.472598 7 C px 466 0.455334 17 H s 360 0.429976 13 C py Vector 407 Occ=0.000000D+00 E= 9.120098D+00 MO Center= -5.9D-01, 3.5D-01, -6.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.280754 4 C s 19 -1.012881 1 F dxy 358 -0.871318 13 C s 275 0.786692 10 C s 362 -0.755270 13 C s 164 -0.709939 6 F dxy 271 0.702281 10 C s 77 -0.549056 3 F dxy 25 0.528651 1 F dxy 180 0.506789 7 C s Vector 408 Occ=0.000000D+00 E= 9.127054D+00 MO Center= 4.0D-01, -1.2D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.918512 13 C s 101 1.802512 4 C s 271 1.373346 10 C s 43 -0.726106 2 C s 354 0.727962 13 C s 362 -0.631141 13 C s 361 0.544903 13 C pz 93 0.528632 4 C s 217 -0.527434 8 F s 372 0.497111 13 C dxx Vector 409 Occ=0.000000D+00 E= 9.134978D+00 MO Center= -3.6D-01, -1.5D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.319583 10 C s 101 0.809767 4 C s 97 -0.652890 4 C s 362 -0.653611 13 C s 338 -0.637201 12 F dxy 39 -0.620224 2 C s 43 -0.622509 2 C s 100 -0.581752 4 C pz 223 -0.552818 8 F dxz 358 0.543377 13 C s Vector 410 Occ=0.000000D+00 E= 9.140830D+00 MO Center= 7.8D-01, 1.3D-01, -5.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.399926 10 C s 43 0.957928 2 C s 39 0.939185 2 C s 97 -0.827461 4 C s 101 -0.807490 4 C s 251 0.736852 9 F dxy 309 -0.699181 11 F dxy 186 -0.623385 7 C py 252 0.623033 9 F dxz 362 -0.620545 13 C s Vector 411 Occ=0.000000D+00 E= 9.147541D+00 MO Center= 3.8D-01, -7.3D-02, -7.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.232832 4 C s 43 -0.716225 2 C s 358 0.662969 13 C s 188 0.658615 7 C s 93 -0.634884 4 C s 304 0.615992 11 F s 184 -0.484140 7 C s 339 -0.461580 12 F dxz 354 -0.448634 13 C s 101 0.436193 4 C s Vector 412 Occ=0.000000D+00 E= 9.149326D+00 MO Center= -3.7D-01, 1.1D-01, -2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.147008 4 C s 184 0.707811 7 C s 354 0.673663 13 C s 35 0.634420 2 C s 358 -0.630127 13 C s 77 -0.615944 3 F dxy 271 0.592515 10 C s 164 0.552764 6 F dxy 39 -0.548771 2 C s 93 -0.469284 4 C s Vector 413 Occ=0.000000D+00 E= 9.164162D+00 MO Center= -4.1D-01, 8.1D-01, -3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.451547 4 C s 39 -1.083659 2 C s 97 0.975702 4 C s 358 0.964370 13 C s 42 -0.618446 2 C pz 338 -0.616968 12 F dxy 188 -0.605115 7 C s 19 -0.515945 1 F dxy 81 -0.490101 3 F dzz 43 -0.473581 2 C s Vector 414 Occ=0.000000D+00 E= 9.171167D+00 MO Center= 3.2D-01, -2.0D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.415650 10 C s 267 -1.156575 10 C s 275 1.048008 10 C s 39 0.580841 2 C s 304 -0.527751 11 F s 333 -0.523944 12 F s 101 -0.496504 4 C s 339 0.487572 12 F dxz 428 -0.481769 15 F dyz 285 -0.471950 10 C dxx Vector 415 Occ=0.000000D+00 E= 9.180638D+00 MO Center= -1.4D-01, -5.6D-02, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.031726 7 C s 271 -1.731923 10 C s 97 -1.455151 4 C s 180 -1.347744 7 C s 101 0.968696 4 C s 201 -0.851977 7 C dyy 203 -0.795275 7 C dzz 275 0.798202 10 C s 43 -0.708689 2 C s 100 -0.709625 4 C pz Vector 416 Occ=0.000000D+00 E= 9.188751D+00 MO Center= -2.1D-02, 1.1D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.241420 7 C s 271 -1.765679 10 C s 272 0.998267 10 C px 180 -0.876116 7 C s 100 0.766326 4 C pz 338 -0.707787 12 F dxy 273 -0.696115 10 C py 39 -0.686568 2 C s 97 -0.582899 4 C s 309 0.565869 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.216905D+00 MO Center= -1.2D-02, -4.2D-01, -5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.078357 10 C s 39 1.940770 2 C s 358 -1.265700 13 C s 186 -0.870384 7 C py 35 -0.791054 2 C s 242 0.746860 9 F s 267 0.721727 10 C s 187 0.679233 7 C pz 213 -0.645709 8 F s 188 -0.626481 7 C s Vector 418 Occ=0.000000D+00 E= 9.220843D+00 MO Center= 5.0D-01, -3.7D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.544681 10 C s 188 2.033779 7 C s 358 -1.903646 13 C s 97 1.741958 4 C s 275 -1.138345 10 C s 223 0.890882 8 F dxz 267 -0.846234 10 C s 100 -0.762135 4 C pz 300 -0.724202 11 F s 39 0.719249 2 C s Vector 419 Occ=0.000000D+00 E= 9.227287D+00 MO Center= -2.0D-01, -2.0D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.226717 4 C s 271 -1.825968 10 C s 101 -1.190159 4 C s 93 -1.180151 4 C s 184 -1.137218 7 C s 188 0.845058 7 C s 267 0.790542 10 C s 185 0.746884 7 C px 213 0.593619 8 F s 242 -0.595505 9 F s Vector 420 Occ=0.000000D+00 E= 9.241370D+00 MO Center= 7.0D-01, -3.2D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.234572 10 C s 97 1.195897 4 C s 184 -0.941795 7 C s 359 -0.897870 13 C px 101 0.791500 4 C s 457 0.720494 16 F dyz 43 -0.687886 2 C s 275 -0.678862 10 C s 396 -0.663772 14 F dxy 429 -0.617567 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.256314D+00 MO Center= 5.1D-01, -1.9D-02, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.734054 10 C s 184 -1.212008 7 C s 275 -0.905940 10 C s 455 -0.814858 16 F dxz 329 -0.786827 12 F s 428 -0.789380 15 F dyz 399 0.724617 14 F dyz 358 -0.622386 13 C s 457 -0.624338 16 F dyz 272 -0.587415 10 C px Vector 422 Occ=0.000000D+00 E= 9.299435D+00 MO Center= -9.6D-01, 8.7D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.691667 4 C s 39 1.609739 2 C s 271 -1.166043 10 C s 275 0.755280 10 C s 93 -0.734709 4 C s 78 0.728881 3 F dxz 80 -0.703791 3 F dyz 101 0.634052 4 C s 40 0.625721 2 C px 184 -0.586368 7 C s Vector 423 Occ=0.000000D+00 E= 9.308690D+00 MO Center= -1.1D+00, 2.7D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.126330 10 C s 184 -1.748565 7 C s 358 -1.508014 13 C s 97 1.355612 4 C s 20 -0.700032 1 F dxz 180 0.566983 7 C s 225 0.566568 8 F dyz 267 -0.565912 10 C s 19 -0.546875 1 F dxy 93 -0.514956 4 C s Vector 424 Occ=0.000000D+00 E= 9.316693D+00 MO Center= 1.8D-01, 8.3D-02, -3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.445236 7 C s 39 -0.759153 2 C s 274 0.683424 10 C pz 341 -0.665720 12 F dyz 97 -0.618296 4 C s 271 -0.556675 10 C s 20 0.550299 1 F dxz 310 -0.551209 11 F dxz 251 -0.525061 9 F dxy 43 -0.521749 2 C s Vector 425 Occ=0.000000D+00 E= 9.342068D+00 MO Center= 3.8D-01, 1.8D-01, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.284420 7 C s 97 -0.960540 4 C s 341 0.875909 12 F dyz 362 -0.657334 13 C s 275 0.578001 10 C s 347 -0.567553 12 F dyz 180 -0.560881 7 C s 101 0.529550 4 C s 225 -0.516149 8 F dyz 222 -0.481450 8 F dxy Vector 426 Occ=0.000000D+00 E= 9.376937D+00 MO Center= 3.1D-01, -3.8D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.245871 7 C s 39 -1.522272 2 C s 271 1.477485 10 C s 358 -1.185782 13 C s 180 -0.990533 7 C s 310 0.876252 11 F dxz 267 -0.765214 10 C s 35 0.641894 2 C s 316 -0.581780 11 F dxz 399 -0.554023 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.416872D+00 MO Center= 7.1D-01, -2.9D-01, 1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.286718 7 C s 271 -1.947252 10 C s 39 -1.379835 2 C s 97 1.349557 4 C s 180 -1.078502 7 C s 267 1.051204 10 C s 399 0.748614 14 F dyz 310 0.704838 11 F dxz 455 0.581611 16 F dxz 358 -0.564169 13 C s Vector 428 Occ=0.000000D+00 E= 9.432800D+00 MO Center= 2.3D-01, 2.3D-01, -6.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.144758 4 C s 271 -1.077814 10 C s 188 -0.853382 7 C s 275 -0.815362 10 C s 289 -0.739491 10 C dyz 310 -0.741403 11 F dxz 185 -0.720159 7 C px 55 -0.638438 2 C dxz 184 0.633193 7 C s 115 0.566946 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.450967D+00 MO Center= 6.4D-01, -3.4D-01, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.120409 4 C s 271 -1.536520 10 C s 222 -1.079167 8 F dxy 358 1.032452 13 C s 341 -1.004986 12 F dyz 93 -0.890129 4 C s 228 0.740728 8 F dxy 184 -0.731074 7 C s 347 0.697592 12 F dyz 98 0.614359 4 C px Vector 430 Occ=0.000000D+00 E= 9.511940D+00 MO Center= -5.5D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.725766 7 C s 275 -1.298011 10 C s 115 1.111317 4 C dyz 113 -0.848586 4 C dxz 39 -0.733434 2 C s 271 0.708006 10 C s 57 0.689749 2 C dyz 199 0.643084 7 C dxy 200 -0.639721 7 C dxz 55 -0.614444 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549423D+00 MO Center= -6.5D-01, 6.6D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.079045 4 C s 184 -2.039264 7 C s 39 -1.965894 2 C s 188 1.931978 7 C s 271 1.047459 10 C s 101 -1.003487 4 C s 358 -0.894754 13 C s 116 -0.866142 4 C dzz 58 0.768776 2 C dzz 165 -0.735907 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.577630D+00 MO Center= 3.3D-01, 5.2D-01, -7.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.809547 10 C s 101 -1.209445 4 C s 271 -1.212401 10 C s 97 1.004082 4 C s 184 0.907474 7 C s 39 -0.830528 2 C s 286 -0.818114 10 C dxy 338 0.809322 12 F dxy 188 -0.784383 7 C s 358 0.753751 13 C s Vector 433 Occ=0.000000D+00 E= 9.604302D+00 MO Center= 5.6D-02, 2.1D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.542816 4 C s 39 -1.109702 2 C s 225 -0.794094 8 F dyz 338 -0.780849 12 F dxy 271 -0.760009 10 C s 286 0.744577 10 C dxy 202 0.721572 7 C dyz 267 0.611732 10 C s 112 -0.606630 4 C dxy 231 0.608987 8 F dyz Vector 434 Occ=0.000000D+00 E= 9.609979D+00 MO Center= -4.8D-01, -2.7D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.324847 4 C s 200 0.997861 7 C dxz 112 -0.904471 4 C dxy 113 0.825257 4 C dxz 93 -0.820545 4 C s 39 -0.705125 2 C s 202 -0.653318 7 C dyz 225 0.645951 8 F dyz 289 -0.633677 10 C dyz 252 -0.562039 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657858D+00 MO Center= 6.5D-01, -2.3D-01, 1.7D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.388836 13 C s 372 -1.015102 13 C dxx 373 -0.994781 13 C dxy 416 0.885719 15 F s 396 0.874039 14 F dxy 290 0.756106 10 C dzz 402 -0.706006 14 F dxy 426 -0.640088 15 F dxz 287 0.626964 10 C dxz 419 -0.574520 15 F pz Vector 436 Occ=0.000000D+00 E= 9.676908D+00 MO Center= 5.5D-01, -3.6D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.268100 7 C s 376 1.196940 13 C dyz 455 1.022277 16 F dxz 275 0.979076 10 C s 271 -0.964090 10 C s 373 0.964475 13 C dxy 445 0.938136 16 F s 461 -0.861310 16 F dxz 289 0.836731 10 C dyz 287 -0.805983 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.735749D+00 MO Center= 9.4D-03, -1.6D-01, 7.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.065702 13 C s 184 2.627443 7 C s 271 -2.329478 10 C s 275 2.286190 10 C s 362 -1.577612 13 C s 375 -1.498077 13 C dyy 97 -1.460081 4 C s 372 -1.349537 13 C dxx 39 1.294173 2 C s 387 1.299522 14 F s Vector 438 Occ=0.000000D+00 E= 9.756563D+00 MO Center= -6.9D-01, 3.0D-01, -6.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.578799 13 C s 39 -3.019682 2 C s 275 1.854734 10 C s 97 1.749229 4 C s 68 -1.341582 3 F s 362 -1.271887 13 C s 375 -1.272691 13 C dyy 372 -1.221970 13 C dxx 271 -1.143213 10 C s 58 1.100871 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775386D+00 MO Center= -1.2D+00, 1.5D+00, -6.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.032923 1 F s 101 1.834269 4 C s 42 -1.602635 2 C pz 68 -1.594830 3 F s 43 -1.265872 2 C s 100 -1.253436 4 C pz 188 1.233054 7 C s 22 -1.118615 1 F dyz 38 -1.123949 2 C pz 57 -1.105420 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795797D+00 MO Center= 5.7D-01, 2.0D-01, 1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.989006 12 F s 300 -1.782813 11 F s 273 -1.653348 10 C py 188 1.566623 7 C s 362 -1.348933 13 C s 97 1.315931 4 C s 184 -1.224293 7 C s 304 -1.186433 11 F s 445 1.183291 16 F s 271 1.110796 10 C s Vector 441 Occ=0.000000D+00 E= 9.806230D+00 MO Center= 4.8D-02, 3.6D-02, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.179584 12 F s 126 -1.922592 5 F s 242 1.577305 9 F s 100 1.564745 4 C pz 155 1.495587 6 F s 273 -1.356353 10 C py 275 -1.278148 10 C s 331 -1.175194 12 F py 416 1.132409 15 F s 186 -1.070233 7 C py Vector 442 Occ=0.000000D+00 E= 9.819186D+00 MO Center= 1.5D-01, -1.3D-01, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.720062 10 C s 126 2.101068 5 F s 300 2.062989 11 F s 100 -1.438632 4 C pz 272 -1.349311 10 C px 285 -1.345084 10 C dxx 101 -1.192303 4 C s 301 -1.009922 11 F px 416 1.013707 15 F s 288 -0.957829 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.832026D+00 MO Center= 4.1D-01, -1.1D+00, -5.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.896779 8 F s 186 2.362424 7 C py 271 -2.154103 10 C s 39 -1.963161 2 C s 184 1.907892 7 C s 242 -1.562992 9 F s 215 1.523493 8 F py 201 -1.325135 7 C dyy 101 -1.136105 4 C s 97 1.125029 4 C s Vector 444 Occ=0.000000D+00 E= 9.848133D+00 MO Center= -4.5D-01, -3.1D-01, -2.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.269348 4 C s 155 2.231760 6 F s 387 1.524529 14 F s 360 1.340178 13 C py 116 -1.255110 4 C dzz 68 1.242502 3 F s 271 -1.156984 10 C s 100 1.071182 4 C pz 99 1.023316 4 C py 158 1.024974 6 F pz Vector 445 Occ=0.000000D+00 E= 9.854883D+00 MO Center= 7.5D-01, -6.4D-02, 6.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.337703 7 C s 242 2.702374 9 F s 416 -1.849427 15 F s 187 1.779534 7 C pz 358 -1.780679 13 C s 359 1.617588 13 C px 101 -1.468577 4 C s 43 1.459041 2 C s 203 -1.332663 7 C dzz 449 1.250924 16 F s Vector 446 Occ=0.000000D+00 E= 9.870276D+00 MO Center= 5.3D-01, -3.0D-01, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.211440 7 C s 184 -1.765313 7 C s 242 -1.629212 9 F s 445 1.543251 16 F s 213 -1.526653 8 F s 271 1.353921 10 C s 329 -1.187781 12 F s 359 1.106976 13 C px 300 1.020272 11 F s 203 1.000698 7 C dzz Vector 447 Occ=0.000000D+00 E= 9.879972D+00 MO Center= 7.3D-01, -3.5D-01, 7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.467506 10 C s 275 -2.144265 10 C s 97 -2.123606 4 C s 300 1.907414 11 F s 387 1.802368 14 F s 358 -1.498584 13 C s 416 -1.453126 15 F s 272 -1.355867 10 C px 155 -1.291238 6 F s 285 -1.283541 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299274D+01 MO Center= -9.6D-01, 1.3D+00, -7.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.705086 3 F s 275 -5.604908 10 C s 6 -4.430665 1 F s 68 3.997353 3 F s 188 3.986927 7 C s 101 -3.804179 4 C s 10 -3.171401 1 F s 362 2.529907 13 C s 76 -2.284065 3 F dxx 79 -2.289253 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301254D+01 MO Center= 1.3D+00, 9.6D-03, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.756277 15 F s 416 4.960535 15 F s 441 -3.663456 16 F s 275 -2.847349 10 C s 296 2.727958 11 F s 424 -2.723748 15 F dxx 427 -2.711021 15 F dyy 429 -2.719704 15 F dzz 445 -2.717427 16 F s 433 -2.294560 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306901D+01 MO Center= 2.7D-01, -6.0D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.860413 14 F s 101 -4.961389 4 C s 387 4.388570 14 F s 441 -3.633812 16 F s 412 -3.036067 15 F s 445 -2.649626 16 F s 395 -2.368401 14 F dxx 398 -2.374437 14 F dyy 400 -2.365844 14 F dzz 416 -2.287767 15 F s Vector 451 Occ=0.000000D+00 E= 2.316698D+01 MO Center= -1.5D-01, -2.1D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.272737 6 F s 296 4.263652 11 F s 155 4.063256 6 F s 300 3.309234 11 F s 64 -3.189320 3 F s 188 -2.892804 7 C s 101 2.473974 4 C s 68 -2.308133 3 F s 122 -2.154443 5 F s 43 -2.138093 2 C s Vector 452 Occ=0.000000D+00 E= 2.323474D+01 MO Center= -1.6D-01, 1.8D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.881845 9 F s 242 4.335983 9 F s 6 4.104669 1 F s 209 -3.399434 8 F s 10 3.054941 1 F s 213 -3.017434 8 F s 43 2.675394 2 C s 64 2.368766 3 F s 151 2.098947 6 F s 250 -2.020553 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327857D+01 MO Center= 2.6D-01, 2.0D-01, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.314533 11 F s 300 3.820395 11 F s 64 3.178468 3 F s 43 2.971407 2 C s 325 -2.984050 12 F s 151 -2.890227 6 F s 329 -2.637050 12 F s 155 -2.562952 6 F s 68 2.529643 3 F s 6 2.413121 1 F s Vector 454 Occ=0.000000D+00 E= 2.331781D+01 MO Center= 8.1D-02, -3.8D-01, 5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 3.993631 14 F s 275 -3.718424 10 C s 209 3.655131 8 F s 213 3.422799 8 F s 387 3.348138 14 F s 188 3.290565 7 C s 6 3.169891 1 F s 441 2.985708 16 F s 362 2.834890 13 C s 10 2.764736 1 F s Vector 455 Occ=0.000000D+00 E= 2.337282D+01 MO Center= -7.2D-02, -4.4D-02, 7.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.953351 16 F s 445 4.112420 16 F s 383 3.272344 14 F s 6 -3.147987 1 F s 101 -2.933251 4 C s 238 2.773614 9 F s 387 2.702381 14 F s 362 2.571153 13 C s 242 2.538973 9 F s 10 -2.520070 1 F s Vector 456 Occ=0.000000D+00 E= 2.348469D+01 MO Center= 2.7D-01, -3.4D-01, -6.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.793913 7 C s 275 -9.879488 10 C s 101 -9.001638 4 C s 238 3.952411 9 F s 209 3.914551 8 F s 122 -3.553777 5 F s 325 -3.500665 12 F s 242 3.252147 9 F s 213 3.195242 8 F s 126 -3.063799 5 F s Vector 457 Occ=0.000000D+00 E= 2.351942D+01 MO Center= -4.0D-01, -1.8D-01, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.714940 4 C s 275 -10.995580 10 C s 43 -6.276872 2 C s 122 5.346833 5 F s 362 5.243074 13 C s 126 5.059179 5 F s 325 -4.135928 12 F s 329 -3.880225 12 F s 151 3.117337 6 F s 97 -3.038524 4 C s Vector 458 Occ=0.000000D+00 E= 2.354100D+01 MO Center= 4.4D-01, -5.6D-02, -3.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.040529 7 C s 362 -5.721143 13 C s 275 4.814002 10 C s 325 4.079657 12 F s 184 -3.988943 7 C s 238 3.882145 9 F s 329 3.882865 12 F s 242 3.859033 9 F s 209 3.740876 8 F s 43 -3.643050 2 C s Vector 459 Occ=0.000000D+00 E= 3.557677D+01 MO Center= -8.5D-01, 3.3D-01, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.724640 2 C s 97 6.953312 4 C s 184 6.186419 7 C s 35 3.369752 2 C s 31 -3.037665 2 C s 271 3.000014 10 C s 358 2.938112 13 C s 93 2.347186 4 C s 56 -2.280048 2 C dyy 89 -2.279034 4 C s Vector 460 Occ=0.000000D+00 E= 3.579917D+01 MO Center= 1.1D-01, 2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.105040 10 C s 39 -8.023159 2 C s 358 6.013116 13 C s 184 4.260539 7 C s 263 -2.910825 10 C s 267 2.729298 10 C s 290 -2.623958 10 C dzz 31 2.538715 2 C s 285 -2.485973 10 C dxx 354 2.385768 13 C s Vector 461 Occ=0.000000D+00 E= 3.600477D+01 MO Center= -2.1D-01, -9.9D-02, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.773195 13 C s 97 -8.736842 4 C s 39 7.832238 2 C s 184 -3.463311 7 C s 350 -3.195800 13 C s 375 -2.999460 13 C dyy 377 -3.002999 13 C dzz 372 -2.970416 13 C dxx 89 2.478276 4 C s 354 2.436301 13 C s Vector 462 Occ=0.000000D+00 E= 3.635857D+01 MO Center= -3.1D-01, -1.6D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.725063 4 C s 358 8.365524 13 C s 184 -6.325006 7 C s 39 -5.810370 2 C s 271 -5.765165 10 C s 89 -3.145957 4 C s 116 -3.022072 4 C dzz 114 -2.939207 4 C dyy 111 -2.911239 4 C dxx 93 2.390269 4 C s Vector 463 Occ=0.000000D+00 E= 3.638270D+01 MO Center= 5.9D-01, -1.8D-01, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.545780 7 C s 271 -11.760699 10 C s 358 4.461716 13 C s 97 -3.686342 4 C s 176 -3.313248 7 C s 201 -3.210412 7 C dyy 198 -3.186492 7 C dxx 203 -3.148088 7 C dzz 39 -3.121919 2 C s 263 2.987088 10 C s Vector 464 Occ=0.000000D+00 E= 8.518789D+01 MO Center= -4.9D-01, 1.1D+00, -2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.162772 10 C s 101 3.314895 4 C s 64 -3.244222 3 F s 68 -3.170857 3 F s 188 -2.996298 7 C s 6 2.637429 1 F s 60 2.636979 3 F s 10 2.596279 1 F s 416 2.273300 15 F s 412 2.210931 15 F s Vector 465 Occ=0.000000D+00 E= 8.524880D+01 MO Center= 7.8D-01, 2.8D-01, 1.5D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.472245 10 C s 416 -3.693964 15 F s 412 -3.574637 15 F s 408 2.915375 15 F s 188 -2.752217 7 C s 445 2.374083 16 F s 441 2.229464 16 F s 407 -1.909089 15 F s 64 -1.872456 3 F s 437 -1.843943 16 F s Vector 466 Occ=0.000000D+00 E= 8.545056D+01 MO Center= 2.2D-01, -6.8D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.063268 4 C s 387 -3.859727 14 F s 383 -3.678120 14 F s 379 3.007013 14 F s 445 2.351387 16 F s 441 2.302457 16 F s 43 -2.175618 2 C s 188 -2.031503 7 C s 378 -1.964734 14 F s 416 1.967408 15 F s Vector 467 Occ=0.000000D+00 E= 8.578706D+01 MO Center= -2.7D-01, -1.8D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.622678 6 F s 151 3.321139 6 F s 147 -2.713924 6 F s 300 2.711928 11 F s 296 2.490797 11 F s 68 -2.063852 3 F s 64 -2.027241 3 F s 292 -2.037083 11 F s 188 -1.987461 7 C s 43 -1.962657 2 C s Vector 468 Occ=0.000000D+00 E= 8.608046D+01 MO Center= -3.9D-01, 4.6D-01, -8.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.471501 9 F s 43 3.102593 2 C s 10 3.003162 1 F s 6 2.814555 1 F s 238 2.717972 9 F s 2 -2.271608 1 F s 234 -2.281656 9 F s 68 2.226091 3 F s 213 -2.025424 8 F s 64 1.961119 3 F s Vector 469 Occ=0.000000D+00 E= 8.623946D+01 MO Center= 4.7D-01, -1.7D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.332370 11 F s 43 2.735322 2 C s 296 2.651248 11 F s 329 -2.468770 12 F s 213 2.381948 8 F s 155 -2.259613 6 F s 101 -2.237827 4 C s 292 -2.207269 11 F s 325 -1.929466 12 F s 68 1.847287 3 F s Vector 470 Occ=0.000000D+00 E= 8.642154D+01 MO Center= 1.1D-01, -3.5D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.761996 10 C s 213 3.523930 8 F s 188 3.045555 7 C s 10 2.760055 1 F s 209 2.653008 8 F s 362 2.454930 13 C s 387 2.456241 14 F s 6 2.255372 1 F s 205 -2.223818 8 F s 383 2.049359 14 F s Vector 471 Occ=0.000000D+00 E= 8.653186D+01 MO Center= 6.0D-02, -1.9D-01, 1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.353238 4 C s 445 -4.172017 16 F s 441 -3.563101 16 F s 437 2.904535 16 F s 362 -2.658580 13 C s 387 -2.550779 14 F s 188 -2.449337 7 C s 242 -2.247768 9 F s 383 -2.224284 14 F s 300 -1.907050 11 F s Vector 472 Occ=0.000000D+00 E= 8.691611D+01 MO Center= 4.6D-01, -2.4D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.317730 7 C s 275 -10.359828 10 C s 101 -7.606729 4 C s 329 -2.966788 12 F s 242 2.904623 9 F s 213 2.782332 8 F s 238 2.539271 9 F s 209 2.481249 8 F s 325 -2.435227 12 F s 126 -2.352825 5 F s Vector 473 Occ=0.000000D+00 E= 8.707686D+01 MO Center= -3.4D-01, -1.3D-01, -9.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.661759 4 C s 275 -10.669196 10 C s 362 5.721031 13 C s 43 -5.532356 2 C s 126 4.444847 5 F s 329 -3.763904 12 F s 122 3.323728 5 F s 325 -2.835305 12 F s 118 -2.770184 5 F s 97 -2.637070 4 C s Vector 474 Occ=0.000000D+00 E= 8.718228D+01 MO Center= 2.5D-01, -2.2D-01, -4.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.158407 7 C s 362 -4.722533 13 C s 43 -4.079670 2 C s 184 -3.853657 7 C s 242 3.702716 9 F s 213 3.365164 8 F s 126 3.176558 5 F s 329 3.190271 12 F s 275 3.121782 10 C s 238 2.572819 9 F s center of mass -------------- x = 0.03783489 y = 0.00030728 z = 0.03080004 moments of inertia (a.u.) ------------------ 3439.883077090388 315.508450803917 -767.499374142872 315.508450803917 3940.137480899259 224.523605681970 -767.499374142872 224.523605681970 2931.968144642525 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.678726 -1.179927 -1.179927 1.681128 1 0 1 0 0.100923 -0.560745 -0.560745 1.222412 1 0 0 1 -0.074017 -1.198240 -1.198240 2.322464 2 2 0 0 -60.207575 -447.554616 -447.554616 834.901658 2 1 1 0 -1.454995 78.037060 78.037060 -157.529115 2 1 0 1 1.914184 -186.703013 -186.703013 375.320210 2 0 2 0 -65.719658 -322.999218 -322.999218 580.278778 2 0 1 1 -0.532621 54.887051 54.887051 -110.306724 2 0 0 2 -65.246194 -564.486138 -564.486138 1063.726081 Line search: step= 1.00 grad=-3.4D-05 hess= 5.7D-06 energy= -1289.819084 mode=downhill new step= 2.96 predicted energy= -1289.819106 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.57539305 1.82416691 0.12680735 2 C 6.0000 -1.73354949 1.17605561 -1.04715444 3 F 9.0000 -1.10996700 1.87349933 -2.02359430 4 C 6.0000 -1.16548709 -0.25680074 -0.95859612 5 F 9.0000 -1.78130348 -0.87908583 0.07638567 6 F 9.0000 -1.53691260 -0.88164821 -2.10254974 7 C 6.0000 0.37272422 -0.48801389 -0.82712657 8 F 9.0000 0.56642930 -1.82400040 -0.84859991 9 F 9.0000 0.96179253 0.04039682 -1.92109658 10 C 6.0000 1.15445813 0.08512239 0.40299672 11 F 9.0000 2.43300073 -0.31287812 0.24192695 12 F 9.0000 1.11384943 1.43194148 0.35253521 13 C 6.0000 0.70982158 -0.35510303 1.83172160 14 F 9.0000 0.52979204 -1.67542358 1.89217174 15 F 9.0000 1.66709091 -0.01555934 2.69944753 16 F 9.0000 -0.41825877 0.25664252 2.18517546 17 H 1.0000 -2.79749646 1.10460177 -1.27733265 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1490.3393001452 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6655817046 1.1614786583 2.3455259430 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 163.3 Time prior to 1st pass: 163.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8188170762 -2.78D+03 2.61D-04 1.71D-03 165.1 d= 0,ls=0.0,diis 2 -1289.8191061085 -2.89D-04 1.61D-05 2.69D-05 166.9 d= 0,ls=0.0,diis 3 -1289.8191077248 -1.62D-06 6.35D-06 1.93D-05 168.8 d= 0,ls=0.0,diis 4 -1289.8191088579 -1.13D-06 2.14D-06 2.73D-06 170.6 d= 0,ls=0.0,diis 5 -1289.8191090464 -1.88D-07 6.37D-07 6.31D-08 172.5 Total DFT energy = -1289.819109046354 One electron energy = -4757.991156947190 Coulomb energy = 2120.500716895166 Exchange-Corr. energy = -142.667969139483 Nuclear repulsion energy = 1490.339300145152 Numeric. integr. density = 130.000021344719 Total iterative time = 9.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475959D+01 MO Center= -4.2D-01, 2.6D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548732 16 F s 437 0.466801 16 F s 445 0.028192 16 F s Vector 2 Occ=2.000000D+00 E=-2.475949D+01 MO Center= 5.3D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466838 14 F s 387 0.027607 14 F s Vector 3 Occ=2.000000D+00 E=-2.475712D+01 MO Center= 1.7D+00, -1.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466905 15 F s 416 0.026047 15 F s 275 -0.025629 10 C s Vector 4 Occ=2.000000D+00 E=-2.475640D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548756 12 F s 321 0.466694 12 F s 275 0.056218 10 C s 329 0.031858 12 F s 362 -0.028874 13 C s Vector 5 Occ=2.000000D+00 E=-2.475601D+01 MO Center= -1.8D+00, -8.8D-01, 7.6D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466692 5 F s 101 0.057702 4 C s 126 0.031815 5 F s 43 -0.028303 2 C s Vector 6 Occ=2.000000D+00 E=-2.475471D+01 MO Center= 2.4D+00, -3.1D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466782 11 F s 275 0.044432 10 C s 300 0.029643 11 F s Vector 7 Occ=2.000000D+00 E=-2.475332D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548738 6 F s 147 0.466787 6 F s 101 0.044230 4 C s 155 0.029456 6 F s Vector 8 Occ=2.000000D+00 E=-2.475302D+01 MO Center= 5.7D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548751 8 F s 205 0.466715 8 F s 188 0.054039 7 C s 213 0.031575 8 F s Vector 9 Occ=2.000000D+00 E=-2.475240D+01 MO Center= 9.6D-01, 4.0D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052522 7 C s 242 0.031636 9 F s Vector 10 Occ=2.000000D+00 E=-2.474150D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466836 1 F s 10 0.027156 1 F s Vector 11 Occ=2.000000D+00 E=-2.474080D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466892 3 F s 68 0.026092 3 F s Vector 12 Occ=2.000000D+00 E=-1.047913D+01 MO Center= 7.1D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453208 13 C s 358 0.100770 13 C s 377 -0.026179 13 C dzz 372 -0.025212 13 C dxx 375 -0.025303 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042380D+01 MO Center= 1.1D+00, 7.7D-02, 3.8D-01, r^2= 6.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.561214 10 C s 263 0.449609 10 C s 271 0.100901 10 C s 175 0.069336 7 C s 176 0.055639 7 C s 290 -0.027248 10 C dzz 285 -0.025959 10 C dxx 288 -0.025079 10 C dyy Vector 14 Occ=2.000000D+00 E=-1.042308D+01 MO Center= 3.8D-01, -4.8D-01, -8.1D-01, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.561179 7 C s 176 0.449538 7 C s 184 0.100646 7 C s 262 -0.069402 10 C s 263 -0.055498 10 C s 198 -0.026630 7 C dxx 203 -0.026083 7 C dzz 201 -0.025399 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041652D+01 MO Center= -1.2D+00, -2.6D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565421 4 C s 89 0.452979 4 C s 97 0.106404 4 C s 111 -0.027145 4 C dxx 114 -0.026916 4 C dyy 116 -0.026286 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039506D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453142 2 C s 39 0.091617 2 C s Vector 17 Occ=2.000000D+00 E=-1.368357D+00 MO Center= 6.7D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.283013 16 F s 383 0.276452 14 F s 412 0.272903 15 F s 445 0.218489 16 F s 387 0.214004 14 F s 354 0.210166 13 C s 416 0.204009 15 F s 296 0.097482 11 F s 325 0.096323 12 F s 437 -0.095462 16 F s Vector 18 Occ=2.000000D+00 E=-1.341195D+00 MO Center= 1.3D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.240436 8 F s 238 0.239840 9 F s 151 0.198546 6 F s 213 0.198638 8 F s 242 0.198605 9 F s 122 0.187285 5 F s 155 0.162875 6 F s 126 0.154936 5 F s 296 0.152377 11 F s 180 0.149630 7 C s Vector 19 Occ=2.000000D+00 E=-1.326518D+00 MO Center= 8.1D-02, -6.6D-03, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -0.259866 11 F s 325 -0.258288 12 F s 122 0.246620 5 F s 151 0.229984 6 F s 300 -0.204649 11 F s 329 -0.201772 12 F s 126 0.195726 5 F s 155 0.184550 6 F s 101 0.139156 4 C s 267 -0.126919 10 C s Vector 20 Occ=2.000000D+00 E=-1.312474D+00 MO Center= 1.6D-01, 1.9D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.265246 8 F s 238 0.235388 9 F s 325 -0.213988 12 F s 6 -0.206758 1 F s 213 0.197012 8 F s 64 -0.184061 3 F s 242 0.180118 9 F s 10 -0.157044 1 F s 329 -0.157090 12 F s 296 -0.155398 11 F s Vector 21 Occ=2.000000D+00 E=-1.304757D+00 MO Center= -1.1D+00, 8.7D-01, -9.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.303175 1 F s 64 0.302349 3 F s 10 0.224310 1 F s 68 0.223562 3 F s 122 -0.206057 5 F s 151 -0.176467 6 F s 126 -0.151129 5 F s 238 0.139011 9 F s 155 -0.125379 6 F s 35 0.124196 2 C s Vector 22 Occ=2.000000D+00 E=-1.279222D+00 MO Center= 3.9D-01, -2.9D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.407066 16 F s 383 -0.314448 14 F s 445 0.284767 16 F s 387 -0.214452 14 F s 296 -0.176642 11 F s 325 0.153773 12 F s 437 -0.134673 16 F s 300 -0.123445 11 F s 329 0.108150 12 F s 379 0.103783 14 F s Vector 23 Occ=2.000000D+00 E=-1.273832D+00 MO Center= 1.1D+00, -4.7D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.460248 15 F s 416 0.321301 15 F s 383 -0.317753 14 F s 387 -0.227243 14 F s 408 -0.151871 15 F s 441 -0.114189 16 F s 379 0.105163 14 F s 275 -0.102235 10 C s 407 -0.098711 15 F s 445 -0.081124 16 F s Vector 24 Occ=2.000000D+00 E=-1.268210D+00 MO Center= -2.3D-01, -5.6D-01, -7.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.283989 6 F s 122 -0.243377 5 F s 209 -0.244326 8 F s 238 0.220360 9 F s 155 0.212798 6 F s 126 -0.180091 5 F s 213 -0.180724 8 F s 242 0.166767 9 F s 296 -0.159632 11 F s 325 0.149707 12 F s Vector 25 Occ=2.000000D+00 E=-1.264758D+00 MO Center= 3.6D-01, 4.5D-03, 6.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.305821 11 F s 325 -0.269413 12 F s 151 0.236889 6 F s 122 -0.221644 5 F s 300 0.218686 11 F s 329 -0.194789 12 F s 441 0.186457 16 F s 155 0.162483 6 F s 126 -0.158467 5 F s 445 0.131464 16 F s Vector 26 Occ=2.000000D+00 E=-1.260809D+00 MO Center= 5.0D-01, -5.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.330025 9 F s 209 0.327927 8 F s 242 -0.242219 9 F s 213 0.240436 8 F s 325 0.196403 12 F s 122 -0.178799 5 F s 296 -0.173075 11 F s 151 0.153684 6 F s 329 0.147812 12 F s 126 -0.135122 5 F s Vector 27 Occ=2.000000D+00 E=-1.249323D+00 MO Center= -1.4D+00, 1.5D+00, -9.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.403229 3 F s 6 0.390982 1 F s 68 -0.279346 3 F s 10 0.272626 1 F s 60 0.132836 3 F s 151 0.131861 6 F s 2 -0.128929 1 F s 122 -0.128054 5 F s 126 -0.097646 5 F s 155 0.097256 6 F s Vector 28 Occ=2.000000D+00 E=-8.608546D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289517 7 C s 267 0.265200 10 C s 93 0.243746 4 C s 275 -0.174320 10 C s 101 -0.164224 4 C s 43 0.154862 2 C s 362 0.140807 13 C s 354 0.134983 13 C s 188 -0.123507 7 C s 209 -0.121150 8 F s Vector 29 Occ=2.000000D+00 E=-8.215391D-01 MO Center= -3.0D-01, 1.3D-01, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.277420 4 C s 267 -0.253608 10 C s 35 0.241066 2 C s 354 -0.216773 13 C s 101 -0.187729 4 C s 275 0.161357 10 C s 151 -0.119928 6 F s 296 0.107638 11 F s 122 -0.104507 5 F s 155 -0.103135 6 F s Vector 30 Occ=2.000000D+00 E=-7.754745D-01 MO Center= -1.6D-01, 5.9D-02, -9.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.335703 7 C s 180 -0.292538 7 C s 35 0.254409 2 C s 354 0.249481 13 C s 362 -0.197264 13 C s 238 0.113745 9 F s 209 0.112900 8 F s 270 0.111260 10 C pz 43 -0.109830 2 C s 213 0.105506 8 F s Vector 31 Occ=2.000000D+00 E=-7.334504D-01 MO Center= 4.6D-02, -3.0D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.485094 10 C s 101 -0.342952 4 C s 362 -0.323975 13 C s 354 0.243014 13 C s 43 0.221834 2 C s 267 -0.202381 10 C s 35 -0.199026 2 C s 93 0.182148 4 C s 181 -0.123260 7 C px 412 -0.098583 15 F s Vector 32 Occ=2.000000D+00 E=-6.961785D-01 MO Center= 1.5D-01, -1.7D-01, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.475253 7 C s 101 -0.427906 4 C s 275 -0.359722 10 C s 93 0.171278 4 C s 180 -0.168832 7 C s 362 0.166654 13 C s 43 0.144651 2 C s 354 -0.138897 13 C s 267 0.136784 10 C s 35 -0.128484 2 C s Vector 33 Occ=2.000000D+00 E=-6.634885D-01 MO Center= 1.6D-02, -1.0D-01, 5.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.261723 4 C s 188 -0.232041 7 C s 275 0.183679 10 C s 43 -0.176080 2 C s 270 0.131759 10 C pz 357 -0.118596 13 C pz 94 0.112449 4 C px 35 0.110594 2 C s 125 0.110197 5 F pz 93 -0.107451 4 C s Vector 34 Occ=2.000000D+00 E=-6.540720D-01 MO Center= 8.5D-01, -1.9D-01, 8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.191732 13 C s 188 -0.168000 7 C s 275 -0.142840 10 C s 413 -0.135687 15 F px 268 0.116584 10 C px 415 -0.116574 15 F pz 355 0.109725 13 C px 412 -0.110187 15 F s 357 0.106185 13 C pz 416 -0.106051 15 F s Vector 35 Occ=2.000000D+00 E=-6.517273D-01 MO Center= 4.5D-01, -1.5D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.368671 7 C s 275 -0.339420 10 C s 442 0.185353 16 F px 327 -0.150865 12 F py 446 0.138751 16 F px 356 0.135934 13 C py 362 0.132002 13 C s 438 0.128854 16 F px 445 -0.126498 16 F s 385 -0.121388 14 F py Vector 36 Occ=2.000000D+00 E=-6.402499D-01 MO Center= -3.1D-01, -3.8D-01, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.389617 4 C s 43 -0.271121 2 C s 211 -0.160328 8 F py 125 0.133097 5 F pz 97 0.130153 4 C s 215 -0.126814 8 F py 442 -0.121373 16 F px 182 0.113887 7 C py 207 -0.111379 8 F py 129 0.108677 5 F pz Vector 37 Occ=2.000000D+00 E=-6.337224D-01 MO Center= -2.0D-01, 1.6D-01, -9.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.304241 7 C s 275 -0.300195 10 C s 9 -0.134933 1 F pz 37 0.132111 2 C py 39 -0.124222 2 C s 385 0.119159 14 F py 95 -0.115902 4 C py 184 0.113748 7 C s 13 -0.109311 1 F pz 241 -0.097989 9 F pz Vector 38 Occ=2.000000D+00 E=-6.310615D-01 MO Center= -3.2D-01, -2.4D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224408 4 C s 188 -0.154027 7 C s 96 -0.151072 4 C pz 413 0.126587 15 F px 153 0.115295 6 F py 154 0.115777 6 F pz 355 -0.108669 13 C px 415 0.108268 15 F pz 416 0.103121 15 F s 123 -0.100781 5 F px Vector 39 Occ=2.000000D+00 E=-6.134552D-01 MO Center= -2.9D-01, 3.2D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.194018 10 C s 67 0.127993 3 F pz 43 -0.110095 2 C s 124 -0.110036 5 F py 183 0.110131 7 C pz 327 0.109568 12 F py 38 -0.106823 2 C pz 154 0.104562 6 F pz 68 -0.101042 3 F s 240 0.099270 9 F py Vector 40 Occ=2.000000D+00 E=-6.092785D-01 MO Center= 6.8D-01, 2.5D-01, 9.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225573 11 F px 301 0.166163 11 F px 293 0.155558 11 F px 268 -0.153194 10 C px 101 -0.148761 4 C s 327 -0.137598 12 F py 275 0.127178 10 C s 300 0.124242 11 F s 43 0.108851 2 C s 264 -0.101488 10 C px Vector 41 Occ=2.000000D+00 E=-6.006760D-01 MO Center= -4.2D-02, -7.4D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.217805 4 C s 241 -0.183754 9 F pz 211 0.176530 8 F py 188 -0.158670 7 C s 9 0.137745 1 F pz 245 -0.134570 9 F pz 182 -0.129696 7 C py 237 -0.126802 9 F pz 215 0.125657 8 F py 207 0.121505 8 F py Vector 42 Occ=2.000000D+00 E=-5.893149D-01 MO Center= -8.4D-01, 7.0D-01, -9.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193739 2 C px 67 0.167988 3 F pz 43 -0.157320 2 C s 7 0.153404 1 F px 39 -0.138765 2 C s 71 0.134214 3 F pz 211 0.131632 8 F py 32 0.130822 2 C px 11 0.129832 1 F px 188 -0.119534 7 C s Vector 43 Occ=2.000000D+00 E=-5.874065D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.199983 7 C s 9 -0.172462 1 F pz 38 0.164703 2 C pz 275 -0.154105 10 C s 65 0.137808 3 F px 8 -0.136273 1 F py 154 0.135994 6 F pz 13 -0.128760 1 F pz 96 -0.127766 4 C pz 5 -0.118589 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287902D-01 MO Center= 1.1D+00, -1.4D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.352488 10 C s 188 -0.294680 7 C s 101 0.193397 4 C s 326 0.191813 12 F px 362 -0.175556 13 C s 330 0.168989 12 F px 298 0.161644 11 F py 415 -0.148654 15 F pz 302 0.139441 11 F py 386 -0.135691 14 F pz Vector 45 Occ=2.000000D+00 E=-5.219565D-01 MO Center= 2.2D-02, -4.2D-01, -2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.236621 4 C s 43 -0.170230 2 C s 299 0.161141 11 F pz 152 -0.156969 6 F px 123 -0.148638 5 F px 239 -0.148693 9 F px 444 0.148370 16 F pz 303 0.140054 11 F pz 127 -0.137298 5 F px 448 0.135498 16 F pz Vector 46 Occ=2.000000D+00 E=-5.154118D-01 MO Center= 4.8D-01, -4.9D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.360406 7 C s 275 -0.265587 10 C s 443 -0.217960 16 F py 386 0.184943 14 F pz 447 -0.184076 16 F py 101 -0.164611 4 C s 384 -0.156662 14 F px 390 0.153475 14 F pz 439 -0.152176 16 F py 278 0.148048 10 C pz Vector 47 Occ=2.000000D+00 E=-5.147166D-01 MO Center= 2.9D-01, -2.7D-01, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.399758 7 C s 101 -0.324958 4 C s 444 0.229262 16 F pz 448 0.192405 16 F pz 414 0.163463 15 F py 440 0.159508 16 F pz 275 -0.158523 10 C s 418 0.138223 15 F py 328 0.135288 12 F pz 384 -0.132476 14 F px Vector 48 Occ=2.000000D+00 E=-5.070582D-01 MO Center= -1.4D-01, -2.6D-01, 3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.190269 14 F px 153 0.166444 6 F py 388 0.163440 14 F px 157 0.143949 6 F py 380 0.132993 14 F px 8 0.131196 1 F py 212 0.117149 8 F pz 12 0.115775 1 F py 149 0.115793 6 F py 326 0.108409 12 F px Vector 49 Occ=2.000000D+00 E=-5.013732D-01 MO Center= -1.3D-01, 3.6D-01, -8.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.423726 7 C s 101 0.421076 4 C s 328 0.236518 12 F pz 189 0.214102 7 C px 332 0.209494 12 F pz 102 0.183248 4 C px 324 0.165436 12 F pz 124 -0.162862 5 F py 8 -0.143085 1 F py 128 -0.137842 5 F py Vector 50 Occ=2.000000D+00 E=-4.925143D-01 MO Center= 1.3D-01, 1.0D-01, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.288611 7 C s 101 -0.198279 4 C s 66 -0.157373 3 F py 328 -0.152972 12 F pz 210 0.149240 8 F px 70 -0.138347 3 F py 332 -0.135106 12 F pz 214 0.125347 8 F px 275 -0.116084 10 C s 443 -0.113412 16 F py Vector 51 Occ=2.000000D+00 E=-4.874604D-01 MO Center= -1.0D+00, -4.3D-01, -8.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.504810 10 C s 188 -0.358613 7 C s 362 -0.247419 13 C s 101 0.237242 4 C s 152 0.214400 6 F px 123 -0.198671 5 F px 156 0.180803 6 F px 153 -0.177541 6 F py 127 -0.174951 5 F px 124 0.164072 5 F py Vector 52 Occ=2.000000D+00 E=-4.854850D-01 MO Center= 7.8D-01, -5.7D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.564487 4 C s 43 -0.302016 2 C s 299 -0.230928 11 F pz 239 -0.223186 9 F px 303 -0.201384 11 F pz 243 -0.194763 9 F px 295 -0.161320 11 F pz 235 -0.156081 9 F px 444 -0.143916 16 F pz 448 -0.131787 16 F pz Vector 53 Occ=2.000000D+00 E=-4.799737D-01 MO Center= 1.3D-01, -1.4D-01, 6.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.337495 10 C s 188 -0.247843 7 C s 386 -0.184503 14 F pz 390 -0.169689 14 F pz 413 -0.149131 15 F px 414 -0.135695 15 F py 212 0.133921 8 F pz 382 -0.129689 14 F pz 65 -0.128691 3 F px 216 0.124795 8 F pz Vector 54 Occ=2.000000D+00 E=-4.738886D-01 MO Center= 3.5D-01, -2.0D-01, -3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.334374 10 C s 188 -0.253237 7 C s 210 0.213306 8 F px 214 0.182821 8 F px 362 -0.181018 13 C s 206 0.148866 8 F px 239 -0.142664 9 F px 443 0.138955 16 F py 65 -0.123279 3 F px 243 -0.123462 9 F px Vector 55 Occ=2.000000D+00 E=-4.708861D-01 MO Center= -4.1D-02, 4.3D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.179958 1 F px 413 0.164535 15 F px 11 0.156236 1 F px 275 0.149260 10 C s 65 -0.142727 3 F px 417 0.137925 15 F px 299 -0.133677 11 F pz 69 -0.127322 3 F px 3 0.125584 1 F px 415 -0.124148 15 F pz Vector 56 Occ=2.000000D+00 E=-4.659776D-01 MO Center= -8.6D-02, -3.6D-01, -9.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.367916 7 C s 152 -0.159973 6 F px 210 0.151281 8 F px 101 -0.145797 4 C s 156 -0.141623 6 F px 153 -0.138445 6 F py 241 -0.134460 9 F pz 214 0.130853 8 F px 157 -0.124684 6 F py 326 0.123739 12 F px Vector 57 Occ=2.000000D+00 E=-4.634817D-01 MO Center= 5.4D-01, -2.4D-01, 2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.231761 11 F py 302 0.206221 11 F py 294 0.161713 11 F py 414 -0.159187 15 F py 188 0.149617 7 C s 152 0.143308 6 F px 418 -0.140639 15 F py 125 -0.135791 5 F pz 156 0.129860 6 F px 275 -0.130500 10 C s Vector 58 Occ=2.000000D+00 E=-4.574947D-01 MO Center= 4.8D-01, 1.7D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.338672 10 C s 101 0.260511 4 C s 326 0.259942 12 F px 330 0.233778 12 F px 43 -0.195723 2 C s 322 0.182003 12 F px 298 -0.178760 11 F py 302 -0.158694 11 F py 362 -0.153328 13 C s 294 -0.124288 11 F py Vector 59 Occ=2.000000D+00 E=-4.568198D-01 MO Center= 2.9D-01, -2.1D-01, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.345404 10 C s 240 0.264190 9 F py 244 0.233285 9 F py 212 -0.207316 8 F pz 216 -0.184075 8 F pz 236 0.184080 9 F py 188 -0.162225 7 C s 208 -0.144869 8 F pz 7 0.125795 1 F px 443 -0.120777 16 F py Vector 60 Occ=2.000000D+00 E=-4.534702D-01 MO Center= 2.1D-01, -3.3D-02, 6.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.180539 14 F px 414 0.178355 15 F py 101 0.168823 4 C s 388 0.161827 14 F px 418 0.158831 15 F py 443 -0.143671 16 F py 66 -0.138964 3 F py 447 -0.131570 16 F py 380 0.125833 14 F px 410 0.124138 15 F py Vector 61 Occ=2.000000D+00 E=-4.504298D-01 MO Center= -3.9D-01, 1.6D-01, 1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.235361 4 C s 414 0.156475 15 F py 362 -0.146556 13 C s 418 0.140439 15 F py 444 -0.132338 16 F pz 384 0.130848 14 F px 65 0.126251 3 F px 124 -0.124299 5 F py 66 0.119885 3 F py 388 0.119805 14 F px Vector 62 Occ=2.000000D+00 E=-4.470413D-01 MO Center= -1.2D+00, 1.1D+00, -7.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.218700 3 F pz 8 0.207842 1 F py 71 -0.191696 3 F pz 9 -0.189512 1 F pz 12 0.186083 1 F py 13 -0.164621 1 F pz 63 -0.151427 3 F pz 4 0.145674 1 F py 66 -0.142488 3 F py 153 -0.133290 6 F py Vector 63 Occ=2.000000D+00 E=-4.302943D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.189342 10 C s 7 0.158848 1 F px 239 -0.145592 9 F px 11 0.138988 1 F px 123 0.138839 5 F px 101 -0.137434 4 C s 243 -0.136125 9 F px 444 0.123368 16 F pz 127 0.122018 5 F px 65 0.117905 3 F px Vector 64 Occ=2.000000D+00 E=-3.980344D-01 MO Center= 2.7D-01, 2.4D-01, 3.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172142 10 C pz 328 -0.160296 12 F pz 332 -0.152416 12 F pz 299 -0.151531 11 F pz 303 -0.148341 11 F pz 362 0.144519 13 C s 275 -0.131965 10 C s 357 -0.118233 13 C pz 65 -0.116634 3 F px 266 0.117210 10 C pz Vector 65 Occ=2.000000D+00 E=-3.768484D-01 MO Center= -7.1D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.192929 4 C s 43 -0.165813 2 C s 181 -0.150927 7 C px 94 0.144669 4 C px 95 -0.137120 4 C py 65 0.123384 3 F px 275 -0.121642 10 C s 7 0.119627 1 F px 99 -0.119965 4 C py 239 0.116716 9 F px Vector 66 Occ=0.000000D+00 E=-1.614909D-02 MO Center= -1.2D+00, 8.8D-01, -9.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.467189 4 C s 43 -2.599498 2 C s 468 1.896717 17 H s 188 -1.844714 7 C s 275 -1.207015 10 C s 102 0.759159 4 C px 362 0.759717 13 C s 189 0.750149 7 C px 45 0.595877 2 C py 467 0.529167 17 H s Vector 67 Occ=0.000000D+00 E=-1.289557D-02 MO Center= -8.9D-02, -2.0D-01, -6.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.139102 2 C s 362 1.885811 13 C s 101 -1.422651 4 C s 188 -1.426166 7 C s 275 -1.057291 10 C s 103 -0.699895 4 C py 278 -0.593905 10 C pz 45 -0.517154 2 C py 184 0.493601 7 C s 365 -0.467693 13 C pz Vector 68 Occ=0.000000D+00 E=-4.326996D-03 MO Center= -2.5D+00, 7.3D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.960380 17 H s 43 -2.596205 2 C s 188 -1.643577 7 C s 101 1.391136 4 C s 44 1.161208 2 C px 362 0.708975 13 C s 39 -0.569329 2 C s 190 -0.549200 7 C py 467 0.531751 17 H s 275 -0.431016 10 C s Vector 69 Occ=0.000000D+00 E= 1.160065D-02 MO Center= 4.7D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.986032 10 C s 362 -2.918593 13 C s 43 -2.408647 2 C s 358 -1.479586 13 C s 276 -1.334576 10 C px 188 -1.274217 7 C s 277 -0.806120 10 C py 420 0.778457 15 F s 189 -0.688938 7 C px 468 0.593794 17 H s Vector 70 Occ=0.000000D+00 E= 3.068209D-02 MO Center= -5.4D-01, -7.8D-02, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.946215 4 C s 43 -4.699966 2 C s 103 1.929491 4 C py 45 1.331396 2 C py 102 1.313218 4 C px 44 -1.302484 2 C px 362 -1.284919 13 C s 191 1.222350 7 C pz 275 -0.964141 10 C s 184 -0.716161 7 C s Vector 71 Occ=0.000000D+00 E= 3.698298D-02 MO Center= -9.6D-01, 7.9D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.762377 4 C s 188 -4.969707 7 C s 43 -2.080131 2 C s 362 1.992232 13 C s 45 1.559172 2 C py 190 -1.282533 7 C py 103 1.256480 4 C py 39 1.202536 2 C s 358 1.057312 13 C s 72 -0.981230 3 F s Vector 72 Occ=0.000000D+00 E= 4.073475D-02 MO Center= 6.5D-01, -1.0D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.384497 13 C s 275 6.966411 10 C s 188 4.895734 7 C s 101 -3.704222 4 C s 365 3.135747 13 C pz 278 2.625898 10 C pz 358 1.610900 13 C s 190 1.546351 7 C py 276 -1.333015 10 C px 277 -1.312059 10 C py Vector 73 Occ=0.000000D+00 E= 5.054022D-02 MO Center= 2.5D-01, -1.9D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.581613 10 C s 43 9.225380 2 C s 188 -9.072188 7 C s 101 -5.458435 4 C s 362 -3.910124 13 C s 103 -3.635591 4 C py 191 -3.102588 7 C pz 276 -2.444012 10 C px 45 -2.054684 2 C py 468 -1.655166 17 H s Vector 74 Occ=0.000000D+00 E= 5.214439D-02 MO Center= -1.1D-01, 5.2D-01, 5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.049032 4 C s 275 -5.069725 10 C s 43 -4.348295 2 C s 362 2.887310 13 C s 188 -1.801478 7 C s 103 1.568339 4 C py 363 1.472509 13 C px 277 1.433916 10 C py 276 1.293133 10 C px 468 1.241853 17 H s Vector 75 Occ=0.000000D+00 E= 6.562750D-02 MO Center= 3.1D-01, 3.1D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.524232 10 C s 362 -4.707441 13 C s 276 -2.587586 10 C px 188 -1.701404 7 C s 189 -1.393300 7 C px 43 -1.290385 2 C s 365 1.291337 13 C pz 45 1.274326 2 C py 271 -1.084582 10 C s 102 -1.075721 4 C px Vector 76 Occ=0.000000D+00 E= 6.834828D-02 MO Center= 4.2D-04, -6.1D-01, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.925916 7 C s 101 -18.194554 4 C s 275 -14.323251 10 C s 43 7.002417 2 C s 102 -4.459561 4 C px 362 4.246466 13 C s 276 3.504304 10 C px 190 3.238496 7 C py 191 3.115047 7 C pz 103 -3.007686 4 C py Vector 77 Occ=0.000000D+00 E= 7.230161D-02 MO Center= -3.8D-01, -5.1D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.204803 4 C s 188 -7.292283 7 C s 275 6.490928 10 C s 362 -4.337724 13 C s 43 -3.633521 2 C s 104 2.934895 4 C pz 191 -2.610798 7 C pz 103 1.721774 4 C py 102 1.564212 4 C px 277 -1.517516 10 C py Vector 78 Occ=0.000000D+00 E= 7.617565D-02 MO Center= -3.6D-01, 3.1D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.666149 4 C s 43 -14.379986 2 C s 188 -7.342296 7 C s 103 4.174840 4 C py 45 3.234044 2 C py 468 3.000108 17 H s 275 2.222059 10 C s 190 -1.796666 7 C py 364 -1.725061 13 C py 97 -1.600458 4 C s Vector 79 Occ=0.000000D+00 E= 9.019490D-02 MO Center= 1.7D-01, -5.5D-01, -1.7D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.694923 2 C s 104 1.675974 4 C pz 363 -1.636425 13 C px 276 1.593550 10 C px 101 -1.503114 4 C s 190 -1.299262 7 C py 364 1.256986 13 C py 46 -1.226540 2 C pz 102 1.213169 4 C px 275 -1.171782 10 C s Vector 80 Occ=0.000000D+00 E= 9.647542D-02 MO Center= -1.4D-01, -9.9D-02, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.425080 2 C s 362 3.902725 13 C s 101 -3.325569 4 C s 468 -2.960521 17 H s 277 -2.370840 10 C py 188 -2.273538 7 C s 365 -2.153833 13 C pz 45 -1.927317 2 C py 184 -1.785122 7 C s 39 1.712949 2 C s Vector 81 Occ=0.000000D+00 E= 9.918010D-02 MO Center= -1.9D-01, 1.0D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.658893 10 C s 43 -3.781851 2 C s 277 -3.613534 10 C py 362 -3.353282 13 C s 191 -2.666726 7 C pz 102 -2.645746 4 C px 101 2.320075 4 C s 45 2.296267 2 C py 189 -1.948512 7 C px 104 1.779271 4 C pz Vector 82 Occ=0.000000D+00 E= 1.038058D-01 MO Center= -5.0D-01, 4.4D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.557314 4 C s 275 -9.229779 10 C s 102 5.206131 4 C px 44 -4.571753 2 C px 468 -3.306368 17 H s 276 3.284115 10 C px 278 2.611265 10 C pz 277 2.197445 10 C py 43 -1.739527 2 C s 159 -1.473071 6 F s Vector 83 Occ=0.000000D+00 E= 1.060569D-01 MO Center= -1.4D+00, 1.6D-01, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.670132 4 C s 188 -12.949778 7 C s 43 -10.557246 2 C s 468 5.315119 17 H s 189 3.799544 7 C px 102 3.752462 4 C px 275 -2.098587 10 C s 104 -1.961823 4 C pz 362 1.941771 13 C s 44 1.806461 2 C px Vector 84 Occ=0.000000D+00 E= 1.100956D-01 MO Center= -4.3D-01, 5.2D-02, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.073483 10 C s 362 -12.280688 13 C s 188 -7.122814 7 C s 468 -4.101260 17 H s 365 3.993116 13 C pz 104 -3.164662 4 C pz 101 2.388939 4 C s 271 2.071904 10 C s 276 -2.062466 10 C px 102 -2.028383 4 C px Vector 85 Occ=0.000000D+00 E= 1.164182D-01 MO Center= -7.4D-01, 4.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.471609 2 C s 275 -4.316074 10 C s 101 -3.376980 4 C s 278 2.229243 10 C pz 45 -1.998128 2 C py 46 1.873952 2 C pz 277 1.722233 10 C py 276 1.675154 10 C px 44 1.455695 2 C px 364 -1.458632 13 C py Vector 86 Occ=0.000000D+00 E= 1.180087D-01 MO Center= -1.0D+00, 4.1D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.166272 4 C s 43 -9.690271 2 C s 103 4.705444 4 C py 468 -4.470384 17 H s 45 4.273690 2 C py 102 -3.827479 4 C px 44 -3.148575 2 C px 362 2.494992 13 C s 46 -1.555312 2 C pz 191 -1.484859 7 C pz Vector 87 Occ=0.000000D+00 E= 1.292341D-01 MO Center= 2.2D-01, 1.1D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.826988 10 C s 188 -22.090495 7 C s 362 -22.125134 13 C s 101 18.705031 4 C s 43 -12.320502 2 C s 191 -7.090854 7 C pz 278 6.350637 10 C pz 365 5.066685 13 C pz 276 -4.860835 10 C px 190 -4.565849 7 C py Vector 88 Occ=0.000000D+00 E= 1.407648D-01 MO Center= 5.0D-01, -1.4D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.145411 4 C s 188 -18.022542 7 C s 189 14.208995 7 C px 275 -7.241141 10 C s 102 6.737863 4 C px 43 -4.230992 2 C s 278 4.001398 10 C pz 276 -3.961898 10 C px 103 -3.161858 4 C py 44 -3.118968 2 C px Vector 89 Occ=0.000000D+00 E= 1.503607D-01 MO Center= -7.9D-02, -1.2D-01, -7.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.934473 7 C s 275 -40.005717 10 C s 101 -16.966326 4 C s 278 11.074839 10 C pz 102 -10.554464 4 C px 191 9.823152 7 C pz 43 -9.052692 2 C s 276 8.363609 10 C px 190 6.370994 7 C py 104 -5.284230 4 C pz Vector 90 Occ=0.000000D+00 E= 1.573197D-01 MO Center= 3.4D-01, -1.2D-03, 4.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 25.490846 13 C s 43 -18.598655 2 C s 278 -13.481895 10 C pz 275 -9.651559 10 C s 189 -9.574586 7 C px 103 8.988754 4 C py 102 -7.852851 4 C px 190 -6.211179 7 C py 365 -5.776125 13 C pz 45 4.806945 2 C py Vector 91 Occ=0.000000D+00 E= 1.595614D-01 MO Center= 6.0D-01, -2.2D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.852880 4 C s 275 -37.634341 10 C s 188 -13.308776 7 C s 189 13.290863 7 C px 362 13.306399 13 C s 102 8.119763 4 C px 191 7.699926 7 C pz 277 7.610452 10 C py 276 4.494695 10 C px 190 -4.307259 7 C py Vector 92 Occ=0.000000D+00 E= 1.653664D-01 MO Center= 3.2D-01, 5.7D-02, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.622726 2 C s 188 15.946991 7 C s 362 -12.834297 13 C s 275 -12.622663 10 C s 278 11.557912 10 C pz 101 -8.713155 4 C s 103 -7.755968 4 C py 189 7.694335 7 C px 191 6.162884 7 C pz 102 5.592630 4 C px Vector 93 Occ=0.000000D+00 E= 1.711141D-01 MO Center= -5.1D-01, -2.7D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.578479 2 C s 188 -30.059831 7 C s 101 -20.837657 4 C s 103 -12.240331 4 C py 362 12.171404 13 C s 191 -6.832765 7 C pz 45 -6.744893 2 C py 102 4.738335 4 C px 189 4.655901 7 C px 44 3.746372 2 C px Vector 94 Occ=0.000000D+00 E= 1.807488D-01 MO Center= 2.5D-01, -2.3D-01, 6.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.756211 7 C s 101 17.583256 4 C s 362 10.819483 13 C s 43 -7.113375 2 C s 278 -5.501655 10 C pz 103 3.358961 4 C py 190 -2.767050 7 C py 365 -2.700126 13 C pz 102 1.972468 4 C px 275 1.940420 10 C s Vector 95 Occ=0.000000D+00 E= 1.862934D-01 MO Center= -5.8D-01, 7.2D-01, -5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.213596 2 C s 275 -9.834303 10 C s 189 8.104927 7 C px 362 -7.632146 13 C s 102 7.068076 4 C px 278 6.090587 10 C pz 103 -5.496617 4 C py 45 -4.189362 2 C py 191 4.016386 7 C pz 44 3.876060 2 C px Vector 96 Occ=0.000000D+00 E= 1.891838D-01 MO Center= 3.8D-02, -1.8D-01, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.026258 10 C s 362 -31.861574 13 C s 188 -30.043584 7 C s 101 28.352293 4 C s 365 7.979233 13 C pz 276 -7.638660 10 C px 102 6.660649 4 C px 43 -5.909661 2 C s 278 5.396494 10 C pz 189 4.361116 7 C px Vector 97 Occ=0.000000D+00 E= 1.999742D-01 MO Center= -1.6D+00, 4.4D-01, -1.1D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.317641 4 C s 43 -29.689336 2 C s 188 -22.237231 7 C s 362 11.229528 13 C s 275 -9.961768 10 C s 103 8.796556 4 C py 45 6.433999 2 C py 102 5.447589 4 C px 278 -4.953338 10 C pz 97 -3.514989 4 C s Vector 98 Occ=0.000000D+00 E= 2.093115D-01 MO Center= -4.0D-01, 1.4D-01, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.940285 4 C s 188 -17.473084 7 C s 43 -10.654222 2 C s 362 -8.055801 13 C s 275 6.444762 10 C s 102 6.249747 4 C px 189 6.152331 7 C px 468 4.304370 17 H s 39 -4.044888 2 C s 467 3.135973 17 H s Vector 99 Occ=0.000000D+00 E= 2.157232D-01 MO Center= 1.3D-01, -1.4D-01, 1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 28.175365 10 C s 43 17.790555 2 C s 362 -17.744059 13 C s 101 -16.300727 4 C s 188 -8.660009 7 C s 103 -6.319065 4 C py 278 4.522550 10 C pz 276 -4.451103 10 C px 365 3.883154 13 C pz 45 -3.532024 2 C py Vector 100 Occ=0.000000D+00 E= 2.216186D-01 MO Center= -4.4D-01, 5.8D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.871613 2 C s 362 -3.493501 13 C s 271 -3.191517 10 C s 275 3.159731 10 C s 101 2.763483 4 C s 189 2.381143 7 C px 102 1.888610 4 C px 188 -1.868945 7 C s 278 1.873140 10 C pz 39 1.754587 2 C s Vector 101 Occ=0.000000D+00 E= 2.312222D-01 MO Center= 5.3D-01, -1.2D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.768147 7 C s 275 -26.504527 10 C s 101 -12.806790 4 C s 191 6.517853 7 C pz 278 4.208821 10 C pz 43 3.904041 2 C s 362 3.920146 13 C s 277 3.670433 10 C py 271 -3.177053 10 C s 190 2.889297 7 C py Vector 102 Occ=0.000000D+00 E= 2.351864D-01 MO Center= -1.8D-01, 7.4D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.749016 4 C s 188 -26.000120 7 C s 43 -13.834400 2 C s 275 10.450951 10 C s 102 4.869754 4 C px 189 4.684105 7 C px 45 3.201818 2 C py 184 3.155710 7 C s 190 -2.860932 7 C py 103 2.670161 4 C py Vector 103 Occ=0.000000D+00 E= 2.391083D-01 MO Center= -4.4D-01, -5.6D-03, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.745292 7 C s 275 13.910229 10 C s 362 -11.445007 13 C s 101 -10.147943 4 C s 97 -6.395392 4 C s 189 -6.258872 7 C px 43 -5.601987 2 C s 39 4.831054 2 C s 102 -4.293629 4 C px 365 3.208603 13 C pz Vector 104 Occ=0.000000D+00 E= 2.461176D-01 MO Center= 3.2D-01, 1.2D-01, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.879106 13 C s 362 -9.799789 13 C s 275 9.558040 10 C s 101 9.289590 4 C s 43 -8.400964 2 C s 188 5.884696 7 C s 278 4.026303 10 C pz 449 -3.442826 16 F s 365 3.024784 13 C pz 420 -2.929408 15 F s Vector 105 Occ=0.000000D+00 E= 2.496941D-01 MO Center= -1.8D-01, 3.2D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.286030 4 C s 275 -21.812507 10 C s 43 -12.515991 2 C s 189 6.591296 7 C px 191 4.963388 7 C pz 362 4.735154 13 C s 277 4.514251 10 C py 103 3.801456 4 C py 102 3.587938 4 C px 97 -3.269947 4 C s Vector 106 Occ=0.000000D+00 E= 2.529744D-01 MO Center= 1.2D-01, -1.2D-01, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.484972 10 C s 188 -6.645069 7 C s 43 5.581145 2 C s 101 -4.130612 4 C s 362 -2.723307 13 C s 276 -2.678436 10 C px 97 2.113541 4 C s 130 -1.806341 5 F s 103 -1.766437 4 C py 104 -1.566547 4 C pz Vector 107 Occ=0.000000D+00 E= 2.653181D-01 MO Center= 3.9D-02, -4.4D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.676237 4 C s 188 -11.408246 7 C s 43 -7.948516 2 C s 358 6.300528 13 C s 184 -5.145327 7 C s 102 3.114410 4 C px 189 3.065092 7 C px 246 2.551690 9 F s 97 -2.487906 4 C s 391 -2.034976 14 F s Vector 108 Occ=0.000000D+00 E= 2.709540D-01 MO Center= 4.8D-01, -3.8D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.869812 4 C s 188 -20.788587 7 C s 275 16.573724 10 C s 43 -16.026649 2 C s 362 -9.659453 13 C s 184 6.409093 7 C s 102 4.112390 4 C px 189 4.036357 7 C px 103 3.779660 4 C py 45 3.449858 2 C py Vector 109 Occ=0.000000D+00 E= 2.742165D-01 MO Center= 6.1D-01, 6.8D-01, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.883710 7 C s 275 -13.424518 10 C s 101 -7.227636 4 C s 271 6.494773 10 C s 362 5.002852 13 C s 43 3.698926 2 C s 39 -3.513144 2 C s 276 3.122093 10 C px 97 -2.673327 4 C s 304 -2.564118 11 F s Vector 110 Occ=0.000000D+00 E= 2.813338D-01 MO Center= -6.9D-02, -5.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.310397 10 C s 362 -17.225028 13 C s 101 -13.993644 4 C s 189 -5.366009 7 C px 365 5.040579 13 C pz 191 -4.867340 7 C pz 276 -4.472913 10 C px 277 -4.032913 10 C py 358 3.828276 13 C s 43 3.632732 2 C s Vector 111 Occ=0.000000D+00 E= 2.915490D-01 MO Center= 6.9D-04, 3.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.308624 7 C s 101 22.434816 4 C s 275 -10.992312 10 C s 189 8.644628 7 C px 39 -8.367538 2 C s 102 6.828046 4 C px 271 -5.071609 10 C s 468 5.041567 17 H s 44 4.537645 2 C px 304 3.600315 11 F s Vector 112 Occ=0.000000D+00 E= 3.026011D-01 MO Center= -3.5D-01, -3.3D-01, -7.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.897852 7 C s 101 -17.287547 4 C s 275 -12.821964 10 C s 102 -4.862118 4 C px 191 4.543217 7 C pz 276 3.628584 10 C px 278 3.617412 10 C pz 190 3.476399 7 C py 103 -3.310888 4 C py 362 -2.926280 13 C s Vector 113 Occ=0.000000D+00 E= 3.102731D-01 MO Center= 1.8D-01, -3.8D-01, 6.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.752611 7 C s 275 -18.774234 10 C s 101 12.867668 4 C s 43 -9.078064 2 C s 191 6.801920 7 C pz 97 6.621427 4 C s 278 5.672851 10 C pz 362 -5.330231 13 C s 159 -3.587653 6 F s 184 -3.386980 7 C s Vector 114 Occ=0.000000D+00 E= 3.131688D-01 MO Center= -9.4D-03, -4.8D-01, -6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.362818 7 C s 275 -12.660016 10 C s 191 4.163433 7 C pz 43 -4.037854 2 C s 358 -3.407174 13 C s 190 3.243857 7 C py 103 2.654345 4 C py 276 2.629968 10 C px 184 2.486972 7 C s 101 2.403040 4 C s Vector 115 Occ=0.000000D+00 E= 3.172550D-01 MO Center= 2.5D-01, 4.5D-01, -7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.930474 10 C s 101 -4.421081 4 C s 184 4.117505 7 C s 276 -2.555693 10 C px 39 -2.389167 2 C s 358 2.233061 13 C s 104 -2.149576 4 C pz 102 -2.041474 4 C px 72 1.987599 3 F s 97 -1.881791 4 C s Vector 116 Occ=0.000000D+00 E= 3.213783D-01 MO Center= 8.3D-01, 2.4D-01, 8.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.986902 10 C s 101 -8.358521 4 C s 188 4.789494 7 C s 276 -3.986449 10 C px 362 -3.605459 13 C s 189 -2.876460 7 C px 391 -2.775617 14 F s 184 -2.699838 7 C s 39 -2.574337 2 C s 333 -2.352230 12 F s Vector 117 Occ=0.000000D+00 E= 3.271880D-01 MO Center= 5.1D-01, 3.2D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.458600 10 C s 358 -3.515273 13 C s 44 2.952309 2 C px 101 -2.513836 4 C s 39 -2.277185 2 C s 188 -2.207371 7 C s 468 2.134922 17 H s 184 -1.979739 7 C s 190 -1.935803 7 C py 363 1.792193 13 C px Vector 118 Occ=0.000000D+00 E= 3.307043D-01 MO Center= 3.4D-01, -4.8D-01, 9.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.944260 4 C s 43 -4.420339 2 C s 362 -4.327700 13 C s 188 3.420882 7 C s 278 2.847247 10 C pz 102 2.339546 4 C px 97 -1.961754 4 C s 275 -1.873594 10 C s 39 -1.605728 2 C s 358 1.598857 13 C s Vector 119 Occ=0.000000D+00 E= 3.344680D-01 MO Center= 4.7D-01, 1.8D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.672422 4 C s 362 -8.283209 13 C s 278 6.459173 10 C pz 102 3.806100 4 C px 43 -3.640631 2 C s 97 3.235978 4 C s 189 2.982967 7 C px 271 -2.478025 10 C s 159 -2.392534 6 F s 191 2.214989 7 C pz Vector 120 Occ=0.000000D+00 E= 3.397450D-01 MO Center= -3.0D-01, -1.7D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.636912 10 C s 362 -13.796308 13 C s 101 -5.823902 4 C s 188 5.248345 7 C s 102 -4.079532 4 C px 277 -3.304650 10 C py 278 3.294887 10 C pz 365 2.812157 13 C pz 276 -2.588475 10 C px 304 -2.336638 11 F s Vector 121 Occ=0.000000D+00 E= 3.520525D-01 MO Center= -6.3D-01, -3.0D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.993606 2 C s 101 -10.567790 4 C s 275 -4.428179 10 C s 102 3.413573 4 C px 103 -3.414532 4 C py 39 2.848207 2 C s 188 2.750746 7 C s 104 2.627716 4 C pz 45 -2.370021 2 C py 276 2.290776 10 C px Vector 122 Occ=0.000000D+00 E= 3.552562D-01 MO Center= -1.7D-01, 2.9D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.681397 4 C s 362 -3.620226 13 C s 97 -2.972364 4 C s 43 -2.445767 2 C s 278 2.183608 10 C pz 14 -2.061718 1 F s 44 2.033556 2 C px 468 1.933187 17 H s 191 -1.586929 7 C pz 39 -1.550673 2 C s Vector 123 Occ=0.000000D+00 E= 3.558476D-01 MO Center= -3.6D-01, 7.9D-01, -8.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.498307 10 C s 102 3.426477 4 C px 43 -2.835212 2 C s 101 2.542381 4 C s 191 2.153406 7 C pz 72 2.130683 3 F s 190 -1.896627 7 C py 217 -1.902784 8 F s 278 -1.708050 10 C pz 188 -1.669143 7 C s Vector 124 Occ=0.000000D+00 E= 3.632364D-01 MO Center= 1.1D-01, -4.4D-01, 2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.365181 7 C pz 43 4.124576 2 C s 189 4.057392 7 C px 101 -3.798252 4 C s 362 -2.587882 13 C s 104 -2.323152 4 C pz 130 2.269742 5 F s 103 -2.210700 4 C py 333 -2.040251 12 F s 188 2.013704 7 C s Vector 125 Occ=0.000000D+00 E= 3.672550D-01 MO Center= 3.1D-02, -6.3D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.706039 10 C s 188 -6.068939 7 C s 101 5.174489 4 C s 190 -3.889937 7 C py 362 -3.702692 13 C s 102 -3.475703 4 C px 278 3.189175 10 C pz 43 -3.028398 2 C s 39 2.658482 2 C s 246 2.505090 9 F s Vector 126 Occ=0.000000D+00 E= 3.722427D-01 MO Center= 3.4D-02, 5.5D-02, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.916802 2 C s 101 -9.788011 4 C s 97 -4.918015 4 C s 103 -4.855173 4 C py 39 4.663265 2 C s 277 -4.456123 10 C py 278 -3.412742 10 C pz 190 3.112228 7 C py 364 3.048327 13 C py 358 -2.376674 13 C s Vector 127 Occ=0.000000D+00 E= 3.735455D-01 MO Center= -1.0D+00, 6.9D-01, -5.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.043106 2 C s 362 -8.910151 13 C s 275 4.814644 10 C s 468 -4.541255 17 H s 97 3.588589 4 C s 365 2.561881 13 C pz 184 -2.519676 7 C s 358 2.295641 13 C s 44 -2.283542 2 C px 14 -2.184921 1 F s Vector 128 Occ=0.000000D+00 E= 3.840848D-01 MO Center= 7.2D-02, 1.8D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.503310 10 C s 362 -6.725356 13 C s 276 -5.867022 10 C px 43 -5.349448 2 C s 104 4.875890 4 C pz 184 -4.616960 7 C s 101 3.594595 4 C s 271 3.127532 10 C s 191 -3.025578 7 C pz 189 2.760504 7 C px Vector 129 Occ=0.000000D+00 E= 3.863193D-01 MO Center= -1.6D-01, 1.3D-01, 9.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.540437 2 C s 101 -6.449037 4 C s 189 5.496749 7 C px 104 -5.139355 4 C pz 103 -4.270446 4 C py 39 4.022733 2 C s 188 3.931681 7 C s 278 3.932782 10 C pz 191 3.420421 7 C pz 275 -3.300030 10 C s Vector 130 Occ=0.000000D+00 E= 3.940989D-01 MO Center= -4.0D-01, 5.3D-01, -9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.874699 4 C s 43 -21.410648 2 C s 275 -8.537913 10 C s 362 -7.001281 13 C s 188 6.101481 7 C s 191 3.797026 7 C pz 45 3.605639 2 C py 420 3.597153 15 F s 189 3.552441 7 C px 271 3.294592 10 C s Vector 131 Occ=0.000000D+00 E= 4.063641D-01 MO Center= 1.5D-01, -3.7D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.308020 7 C s 43 -16.995113 2 C s 189 -12.472411 7 C px 275 9.470647 10 C s 103 8.963137 4 C py 102 -7.344288 4 C px 101 -7.258641 4 C s 362 -6.753338 13 C s 278 -5.210592 10 C pz 190 -4.611555 7 C py Vector 132 Occ=0.000000D+00 E= 4.090677D-01 MO Center= -9.3D-02, -1.0D-01, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.918571 7 C s 275 -21.981361 10 C s 278 11.143148 10 C pz 190 7.594337 7 C py 191 7.568672 7 C pz 362 -6.976591 13 C s 101 -4.996323 4 C s 104 -4.388039 4 C pz 189 4.239863 7 C px 246 -3.364795 9 F s Vector 133 Occ=0.000000D+00 E= 4.137290D-01 MO Center= -9.1D-02, 2.1D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.621970 7 C s 275 -30.010127 10 C s 101 -13.711013 4 C s 362 13.100539 13 C s 43 11.984702 2 C s 191 7.342825 7 C pz 276 4.094801 10 C px 271 -3.951374 10 C s 72 -3.619961 3 F s 277 3.470235 10 C py Vector 134 Occ=0.000000D+00 E= 4.176684D-01 MO Center= 2.5D-01, 1.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.198571 4 C s 188 -33.450117 7 C s 43 -17.537874 2 C s 362 11.005798 13 C s 275 -10.113849 10 C s 189 8.905722 7 C px 102 6.630704 4 C px 103 6.220106 4 C py 278 -5.293895 10 C pz 190 -4.534706 7 C py Vector 135 Occ=0.000000D+00 E= 4.240569D-01 MO Center= 3.7D-01, -2.4D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.959112 7 C s 101 -20.159536 4 C s 275 -16.495203 10 C s 43 9.195373 2 C s 271 6.854624 10 C s 190 5.672469 7 C py 103 -4.248085 4 C py 358 -4.097532 13 C s 304 -3.814180 11 F s 278 3.603389 10 C pz Vector 136 Occ=0.000000D+00 E= 4.282721D-01 MO Center= 2.8D-01, -3.5D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.366004 7 C s 101 -21.258548 4 C s 275 -20.541111 10 C s 276 5.692267 10 C px 278 5.350395 10 C pz 102 -5.127368 4 C px 97 4.659267 4 C s 449 4.439226 16 F s 43 4.286404 2 C s 358 -3.559996 13 C s Vector 137 Occ=0.000000D+00 E= 4.413099D-01 MO Center= 1.7D-01, -6.2D-02, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.225647 10 C s 362 -30.135098 13 C s 188 -27.106971 7 C s 43 21.349945 2 C s 101 -12.154761 4 C s 103 -9.779616 4 C py 276 -7.443944 10 C px 102 6.773103 4 C px 365 6.480339 13 C pz 278 6.425063 10 C pz Vector 138 Occ=0.000000D+00 E= 4.424842D-01 MO Center= -2.2D-01, -6.8D-01, 9.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.992936 7 C s 101 -39.581587 4 C s 275 -32.675844 10 C s 362 24.697738 13 C s 102 -10.678023 4 C px 189 -9.986700 7 C px 184 -7.081020 7 C s 365 -6.120056 13 C pz 97 5.921036 4 C s 278 -5.457049 10 C pz Vector 139 Occ=0.000000D+00 E= 4.529623D-01 MO Center= 3.5D-01, 2.9D-02, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.783110 10 C s 188 -25.126116 7 C s 362 -19.241103 13 C s 101 -14.666065 4 C s 43 8.894284 2 C s 191 -8.897048 7 C pz 276 -6.277264 10 C px 277 -5.443928 10 C py 189 -5.343441 7 C px 365 4.293012 13 C pz Vector 140 Occ=0.000000D+00 E= 4.604766D-01 MO Center= 3.0D-01, 2.9D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 46.926860 10 C s 188 -25.335792 7 C s 43 -13.144016 2 C s 191 -10.157325 7 C pz 189 -10.094658 7 C px 278 -7.466281 10 C pz 276 -6.775095 10 C px 102 -5.843895 4 C px 277 -5.195116 10 C py 103 4.149087 4 C py Vector 141 Occ=0.000000D+00 E= 4.686896D-01 MO Center= -5.4D-02, -1.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 45.100891 10 C s 188 -27.448580 7 C s 101 25.653217 4 C s 362 -21.018166 13 C s 43 -11.853525 2 C s 184 -10.279339 7 C s 276 -7.234184 10 C px 365 4.898577 13 C pz 333 -4.865755 12 F s 102 4.230551 4 C px Vector 142 Occ=0.000000D+00 E= 4.801880D-01 MO Center= -2.3D-01, -1.2D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.694052 7 C s 101 -28.735096 4 C s 362 -13.598020 13 C s 275 12.761895 10 C s 184 11.829753 7 C s 97 -11.606296 4 C s 102 -7.623758 4 C px 246 -6.948148 9 F s 189 -6.563260 7 C px 278 5.541786 10 C pz Vector 143 Occ=0.000000D+00 E= 4.843061D-01 MO Center= 5.1D-01, -1.4D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.876129 4 C s 362 17.355157 13 C s 188 -14.937166 7 C s 43 -12.896148 2 C s 275 -11.321850 10 C s 278 -7.741380 10 C pz 103 5.544042 4 C py 190 -5.187990 7 C py 184 -3.798056 7 C s 217 3.739311 8 F s Vector 144 Occ=0.000000D+00 E= 5.013156D-01 MO Center= -2.3D-01, 1.5D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 48.563780 4 C s 43 -33.181691 2 C s 275 21.709716 10 C s 362 -19.426587 13 C s 103 9.125805 4 C py 39 -8.487591 2 C s 184 -7.987563 7 C s 188 -7.367664 7 C s 45 6.508618 2 C py 130 -5.579553 5 F s Vector 145 Occ=0.000000D+00 E= 5.075116D-01 MO Center= -3.5D-01, 4.1D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.929906 10 C s 188 -17.691043 7 C s 101 17.364172 4 C s 362 -14.415875 13 C s 97 9.429156 4 C s 333 -6.707665 12 F s 43 -6.218056 2 C s 130 -5.655732 5 F s 276 -5.246190 10 C px 277 -4.507501 10 C py Vector 146 Occ=0.000000D+00 E= 5.206513D-01 MO Center= 3.4D-01, -1.9D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 50.086135 7 C s 362 -18.675741 13 C s 101 -17.016384 4 C s 271 -16.158283 10 C s 278 7.291380 10 C pz 97 -7.248513 4 C s 217 -6.985762 8 F s 190 6.465357 7 C py 189 -6.429154 7 C px 102 -6.377429 4 C px Vector 147 Occ=0.000000D+00 E= 5.328556D-01 MO Center= 7.0D-02, 5.7D-02, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.270330 4 C s 271 15.725625 10 C s 184 -9.681683 7 C s 275 -9.560988 10 C s 43 -8.769813 2 C s 39 -6.865623 2 C s 358 -5.909478 13 C s 103 4.823397 4 C py 333 -4.624776 12 F s 130 -4.390688 5 F s Vector 148 Occ=0.000000D+00 E= 5.499053D-01 MO Center= -1.1D+00, 2.7D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.937710 4 C s 43 -35.862884 2 C s 275 -18.815881 10 C s 358 11.785955 13 C s 39 -10.269922 2 C s 103 10.068906 4 C py 45 6.834361 2 C py 188 -6.173435 7 C s 189 6.177813 7 C px 191 5.258226 7 C pz Vector 149 Occ=0.000000D+00 E= 5.650380D-01 MO Center= -6.8D-01, 4.9D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.999658 7 C s 358 -9.591620 13 C s 97 8.198286 4 C s 101 7.106717 4 C s 274 6.575040 10 C pz 43 -4.295940 2 C s 39 -3.967257 2 C s 42 3.894760 2 C pz 14 -3.284738 1 F s 361 3.032557 13 C pz Vector 150 Occ=0.000000D+00 E= 5.695879D-01 MO Center= -6.9D-01, 5.0D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.159993 10 C s 188 -11.066044 7 C s 358 -9.572704 13 C s 362 -8.739613 13 C s 97 5.411083 4 C s 101 4.716947 4 C s 39 4.295805 2 C s 271 4.209466 10 C s 449 4.155001 16 F s 467 3.628112 17 H s Vector 151 Occ=0.000000D+00 E= 5.908821D-01 MO Center= -1.1D+00, 1.4D-01, -6.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.736844 4 C s 43 -11.405681 2 C s 39 7.927250 2 C s 97 -6.971085 4 C s 275 -4.791666 10 C s 358 -4.561424 13 C s 188 -4.320263 7 C s 184 -3.865376 7 C s 98 3.699111 4 C px 102 3.373961 4 C px Vector 152 Occ=0.000000D+00 E= 6.129496D-01 MO Center= -9.9D-01, 6.1D-01, -8.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.709014 7 C s 184 -15.360294 7 C s 362 -9.784690 13 C s 39 -9.020287 2 C s 275 9.057381 10 C s 43 -8.434071 2 C s 271 6.965467 10 C s 101 -5.428140 4 C s 358 5.157834 13 C s 41 -5.001933 2 C py Vector 153 Occ=0.000000D+00 E= 6.266118D-01 MO Center= -5.4D-02, -7.8D-02, 3.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.074568 4 C s 358 -8.327869 13 C s 184 -8.167948 7 C s 271 -6.711536 10 C s 275 -6.220550 10 C s 43 5.696690 2 C s 391 5.275335 14 F s 93 -4.844105 4 C s 185 4.744795 7 C px 101 4.693700 4 C s Vector 154 Occ=0.000000D+00 E= 6.317696D-01 MO Center= -2.0D-01, 2.2D-01, 4.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.690372 10 C s 188 -14.924258 7 C s 275 14.621764 10 C s 184 -11.695370 7 C s 101 7.256450 4 C s 358 6.932165 13 C s 97 6.057420 4 C s 449 -4.825143 16 F s 361 4.408304 13 C pz 191 -3.982312 7 C pz Vector 155 Occ=0.000000D+00 E= 6.408474D-01 MO Center= 3.2D-01, -3.9D-01, 9.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.067666 13 C s 39 8.495148 2 C s 101 -6.472847 4 C s 354 -4.848038 13 C s 420 -4.478922 15 F s 99 -4.420381 4 C py 41 -3.654328 2 C py 43 3.372012 2 C s 273 3.035856 10 C py 98 2.994738 4 C px Vector 156 Occ=0.000000D+00 E= 6.468150D-01 MO Center= 3.2D-01, -1.4D-01, 9.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.324874 13 C s 97 12.566392 4 C s 275 11.759007 10 C s 184 -10.656512 7 C s 101 -10.181673 4 C s 362 -6.432078 13 C s 274 -5.835851 10 C pz 271 -5.637323 10 C s 185 -5.307327 7 C px 391 -4.916836 14 F s Vector 157 Occ=0.000000D+00 E= 6.592625D-01 MO Center= -8.6D-02, -4.6D-01, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.701965 7 C s 188 8.662427 7 C s 130 -4.379198 5 F s 180 -4.365321 7 C s 271 -4.272702 10 C s 246 -4.209826 9 F s 361 -4.059168 13 C pz 72 3.768813 3 F s 189 -3.672089 7 C px 449 3.558507 16 F s Vector 158 Occ=0.000000D+00 E= 6.715065D-01 MO Center= 5.4D-01, -1.7D-01, 4.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.065332 7 C s 275 15.450403 10 C s 188 -14.712121 7 C s 358 11.733785 13 C s 101 10.956898 4 C s 43 -6.577141 2 C s 362 -6.346100 13 C s 246 -6.027179 9 F s 271 -5.544707 10 C s 180 -5.115086 7 C s Vector 159 Occ=0.000000D+00 E= 6.772657D-01 MO Center= -4.7D-01, 4.0D-01, -4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.741713 10 C s 39 15.217683 2 C s 101 -12.112106 4 C s 97 -10.160248 4 C s 43 6.227364 2 C s 14 -6.031635 1 F s 358 -6.016503 13 C s 188 5.416868 7 C s 304 -5.137854 11 F s 159 4.816485 6 F s Vector 160 Occ=0.000000D+00 E= 6.886825D-01 MO Center= -7.5D-02, 4.0D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.946137 2 C s 101 13.406609 4 C s 275 13.121717 10 C s 362 -10.955197 13 C s 358 10.253746 13 C s 43 -8.274383 2 C s 184 7.365287 7 C s 72 -6.539867 3 F s 188 6.530088 7 C s 304 -5.479448 11 F s Vector 161 Occ=0.000000D+00 E= 6.964198D-01 MO Center= -1.3D-01, -2.1D-01, -4.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.540106 7 C s 97 22.764341 4 C s 271 21.583874 10 C s 101 -13.206269 4 C s 184 -13.022162 7 C s 39 -12.310439 2 C s 358 -11.033880 13 C s 304 -6.904100 11 F s 333 -6.831875 12 F s 362 -6.642477 13 C s Vector 162 Occ=0.000000D+00 E= 7.140754D-01 MO Center= -3.4D-02, 1.8D-01, 8.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.754638 4 C s 358 -19.801279 13 C s 271 14.221076 10 C s 43 -12.065286 2 C s 275 -8.769511 10 C s 159 -5.683947 6 F s 97 5.609617 4 C s 420 5.444646 15 F s 103 5.081342 4 C py 354 4.707576 13 C s Vector 163 Occ=0.000000D+00 E= 7.290163D-01 MO Center= 3.4D-01, -1.1D-01, -3.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.961171 10 C s 97 13.844847 4 C s 271 -13.186643 10 C s 188 -12.232923 7 C s 362 -10.241294 13 C s 39 -7.522011 2 C s 333 5.944118 12 F s 184 5.912744 7 C s 217 -4.247527 8 F s 276 -4.136977 10 C px Vector 164 Occ=0.000000D+00 E= 7.515444D-01 MO Center= 3.0D-01, -2.4D-01, 6.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -23.092783 10 C s 188 22.787885 7 C s 101 -12.514968 4 C s 39 10.176710 2 C s 184 -9.990988 7 C s 97 9.103812 4 C s 271 -8.084292 10 C s 43 7.925298 2 C s 360 5.306605 13 C py 130 -5.098348 5 F s Vector 165 Occ=0.000000D+00 E= 7.727850D-01 MO Center= -1.4D-01, -5.1D-02, 1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.985497 7 C s 39 -16.773469 2 C s 101 12.106673 4 C s 275 10.796333 10 C s 358 -10.839477 13 C s 188 -10.218156 7 C s 43 -5.977883 2 C s 180 -5.534761 7 C s 217 -5.355790 8 F s 246 -4.536290 9 F s Vector 166 Occ=0.000000D+00 E= 7.853556D-01 MO Center= -9.6D-01, 4.6D-01, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.316222 13 C s 39 -11.760286 2 C s 275 -9.910266 10 C s 188 9.283580 7 C s 271 -8.163270 10 C s 97 7.279822 4 C s 14 6.193754 1 F s 362 5.190855 13 C s 130 -4.621372 5 F s 354 -3.905946 13 C s Vector 167 Occ=0.000000D+00 E= 8.004071D-01 MO Center= -2.0D-01, 5.7D-02, 2.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.831694 4 C s 39 -21.101694 2 C s 271 -20.960792 10 C s 358 20.564485 13 C s 184 -10.094038 7 C s 275 6.947624 10 C s 93 -5.900047 4 C s 43 -5.299694 2 C s 267 4.602758 10 C s 274 -4.525318 10 C pz Vector 168 Occ=0.000000D+00 E= 8.033475D-01 MO Center= 5.4D-01, -3.3D-02, 6.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.128578 2 C s 275 7.424237 10 C s 271 -6.771307 10 C s 184 6.110132 7 C s 359 4.583722 13 C px 449 4.564367 16 F s 273 4.532452 10 C py 101 -4.277659 4 C s 188 -3.978665 7 C s 14 -3.908610 1 F s Vector 169 Occ=0.000000D+00 E= 8.176733D-01 MO Center= -1.1D-01, -2.2D-01, -4.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.950989 7 C s 271 -20.212510 10 C s 101 -12.490938 4 C s 39 -11.649185 2 C s 43 8.843905 2 C s 97 -7.954052 4 C s 180 -5.157363 7 C s 187 4.998113 7 C pz 159 4.747877 6 F s 99 4.514125 4 C py Vector 170 Occ=0.000000D+00 E= 8.931942D-01 MO Center= -3.6D-01, 1.3D-01, -2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.972582 4 C s 275 -5.331584 10 C s 188 -4.081854 7 C s 185 -4.053087 7 C px 130 -3.263535 5 F s 98 -3.101540 4 C px 189 3.065607 7 C px 102 2.876932 4 C px 358 -2.760037 13 C s 186 -2.615061 7 C py Vector 171 Occ=0.000000D+00 E= 9.170461D-01 MO Center= -2.7D-01, 9.7D-02, -7.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.818878 10 C s 97 10.279983 4 C s 186 7.306037 7 C py 100 5.786605 4 C pz 39 -5.206025 2 C s 130 -4.659441 5 F s 246 -4.404836 9 F s 273 -4.273641 10 C py 101 4.042415 4 C s 272 3.856111 10 C px Vector 172 Occ=0.000000D+00 E= 9.767779D-01 MO Center= -5.2D-01, 2.6D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.323534 2 C s 271 7.094288 10 C s 275 5.224725 10 C s 40 4.705079 2 C px 101 4.103162 4 C s 333 -4.043121 12 F s 362 -3.939026 13 C s 273 3.690212 10 C py 98 -3.535005 4 C px 184 -3.265099 7 C s Vector 173 Occ=0.000000D+00 E= 9.830389D-01 MO Center= -5.4D-01, 2.8D-01, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.972086 13 C s 271 -6.036903 10 C s 188 -4.148022 7 C s 275 3.384354 10 C s 39 -2.857363 2 C s 97 2.813985 4 C s 100 2.663574 4 C pz 304 2.569340 11 F s 362 -2.510973 13 C s 184 2.372393 7 C s Vector 174 Occ=0.000000D+00 E= 9.967323D-01 MO Center= -8.5D-01, 3.1D-01, -6.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.028437 10 C s 188 -6.196062 7 C s 362 -6.121593 13 C s 101 5.157885 4 C s 100 4.200036 4 C pz 159 3.672457 6 F s 186 -3.682585 7 C py 187 -2.597763 7 C pz 42 -2.327240 2 C pz 97 2.226625 4 C s Vector 175 Occ=0.000000D+00 E= 1.022066D+00 MO Center= -6.1D-02, -7.1D-02, 5.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.174989 2 C s 97 -7.867294 4 C s 358 -6.504098 13 C s 362 -5.488897 13 C s 184 4.471596 7 C s 275 4.434967 10 C s 272 -4.072799 10 C px 99 -3.994865 4 C py 188 3.919201 7 C s 359 3.009579 13 C px Vector 176 Occ=0.000000D+00 E= 1.029788D+00 MO Center= -2.5D-01, 2.4D-01, 4.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.868609 7 C s 184 6.735853 7 C s 101 -5.527097 4 C s 272 4.876827 10 C px 362 -4.578085 13 C s 185 -3.481028 7 C px 189 -3.348753 7 C px 333 -2.801954 12 F s 100 -2.672999 4 C pz 98 -2.638092 4 C px Vector 177 Occ=0.000000D+00 E= 1.058497D+00 MO Center= -1.4D-03, -2.4D-02, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.870142 2 C s 101 -5.792654 4 C s 185 -4.369446 7 C px 186 -3.853268 7 C py 246 3.644524 9 F s 274 -3.548935 10 C pz 360 3.455102 13 C py 420 -3.418512 15 F s 359 2.855899 13 C px 98 -2.757611 4 C px Vector 178 Occ=0.000000D+00 E= 1.083559D+00 MO Center= -7.9D-01, 3.8D-01, -4.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.372134 4 C s 188 -11.632096 7 C s 184 -7.999731 7 C s 97 5.874952 4 C s 43 -5.325536 2 C s 100 4.584105 4 C pz 39 -4.368854 2 C s 273 3.985546 10 C py 362 3.431381 13 C s 42 -3.234375 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113443D+00 MO Center= -4.6D-01, 1.0D-01, -3.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.117952 10 C s 184 8.942574 7 C s 275 -6.171012 10 C s 358 5.023656 13 C s 188 4.473181 7 C s 272 3.895209 10 C px 449 -3.713630 16 F s 359 -3.475674 13 C px 100 3.383959 4 C pz 360 2.776205 13 C py Vector 180 Occ=0.000000D+00 E= 1.133690D+00 MO Center= 2.7D-02, 7.1D-02, 8.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.978009 4 C s 97 9.246796 4 C s 275 -8.229660 10 C s 271 -7.211243 10 C s 39 -5.765894 2 C s 43 -5.520929 2 C s 99 4.192604 4 C py 186 -4.144053 7 C py 217 -3.337971 8 F s 41 3.082372 2 C py Vector 181 Occ=0.000000D+00 E= 1.145649D+00 MO Center= -5.5D-01, 1.6D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.192833 7 C pz 42 -3.627625 2 C pz 275 -3.444289 10 C s 72 -3.034677 3 F s 246 3.030013 9 F s 362 2.696161 13 C s 360 -2.595365 13 C py 188 -2.552463 7 C s 39 2.332539 2 C s 391 -2.080587 14 F s Vector 182 Occ=0.000000D+00 E= 1.179084D+00 MO Center= -6.6D-01, 2.9D-01, -2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.985566 7 C s 271 -8.472784 10 C s 358 5.200243 13 C s 272 3.768497 10 C px 275 -3.582008 10 C s 361 -3.582231 13 C pz 14 3.423501 1 F s 184 3.431206 7 C s 42 -2.578468 2 C pz 185 -2.384802 7 C px Vector 183 Occ=0.000000D+00 E= 1.189382D+00 MO Center= -6.6D-01, 3.4D-01, -1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.960827 10 C s 101 9.407558 4 C s 188 -8.928966 7 C s 184 -7.658464 7 C s 358 -5.603450 13 C s 361 4.020301 13 C pz 97 3.936809 4 C s 275 3.641075 10 C s 42 -3.559403 2 C pz 43 -3.407111 2 C s Vector 184 Occ=0.000000D+00 E= 1.205083D+00 MO Center= -3.7D-01, 2.6D-01, -6.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.676680 7 C s 97 -4.317601 4 C s 39 4.222096 2 C s 41 -3.979383 2 C py 271 -3.379869 10 C s 101 2.874030 4 C s 43 -2.773331 2 C s 99 -2.596161 4 C py 187 2.318390 7 C pz 14 2.156110 1 F s Vector 185 Occ=0.000000D+00 E= 1.219225D+00 MO Center= -4.8D-01, 2.0D-01, -7.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.757526 10 C s 41 -4.765199 2 C py 184 -4.281624 7 C s 98 4.164623 4 C px 39 3.653296 2 C s 358 -2.476720 13 C s 186 -2.433017 7 C py 275 -2.085011 10 C s 359 -2.052475 13 C px 10 2.005241 1 F s Vector 186 Occ=0.000000D+00 E= 1.247556D+00 MO Center= 6.6D-02, -1.3D-01, 2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.575784 13 C s 271 -6.882748 10 C s 39 6.416737 2 C s 361 -5.531608 13 C pz 274 -4.397014 10 C pz 101 -4.088576 4 C s 43 3.821184 2 C s 184 3.487343 7 C s 372 -2.836740 13 C dxx 354 -2.702261 13 C s Vector 187 Occ=0.000000D+00 E= 1.256032D+00 MO Center= 1.7D-01, 9.3D-02, 2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.030562 13 C s 275 2.948363 10 C s 98 2.744452 4 C px 449 -2.606960 16 F s 130 2.395046 5 F s 180 -2.402734 7 C s 39 2.241448 2 C s 359 -2.225832 13 C px 97 -2.112985 4 C s 198 -1.894824 7 C dxx Vector 188 Occ=0.000000D+00 E= 1.258990D+00 MO Center= 1.6D-01, 5.7D-02, 3.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.795290 4 C s 184 -5.450293 7 C s 188 5.067647 7 C s 101 -4.066491 4 C s 333 -3.103467 12 F s 391 2.747263 14 F s 360 2.677195 13 C py 39 -2.622947 2 C s 14 2.497734 1 F s 361 -2.490473 13 C pz Vector 189 Occ=0.000000D+00 E= 1.264573D+00 MO Center= -2.4D-03, 2.6D-01, -2.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.497525 7 C s 271 -12.209606 10 C s 97 -6.929997 4 C s 267 4.384463 10 C s 288 3.432086 10 C dyy 180 -3.388456 7 C s 14 3.343758 1 F s 42 -3.040466 2 C pz 290 2.883087 10 C dzz 285 2.816836 10 C dxx Vector 190 Occ=0.000000D+00 E= 1.285515D+00 MO Center= -8.9D-02, -1.8D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.899136 2 C s 184 -3.748340 7 C s 188 -3.340377 7 C s 97 2.878011 4 C s 14 2.753532 1 F s 39 -2.664719 2 C s 159 -2.290743 6 F s 242 -2.261780 9 F s 101 -2.185552 4 C s 72 -2.133600 3 F s Vector 191 Occ=0.000000D+00 E= 1.297197D+00 MO Center= 2.9D-01, -2.0D-01, -6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.554550 10 C s 101 6.835172 4 C s 362 -5.112741 13 C s 97 -4.788850 4 C s 188 -4.219422 7 C s 43 -2.514121 2 C s 272 -2.364009 10 C px 217 -2.008016 8 F s 304 1.989665 11 F s 186 -1.892672 7 C py Vector 192 Occ=0.000000D+00 E= 1.299399D+00 MO Center= 3.5D-01, 1.1D-01, 2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.608366 10 C s 43 -6.628111 2 C s 101 5.478742 4 C s 362 -4.390186 13 C s 420 2.888472 15 F s 184 -2.526395 7 C s 103 2.494324 4 C py 333 2.217783 12 F s 273 -1.994991 10 C py 130 -1.921377 5 F s Vector 193 Occ=0.000000D+00 E= 1.309774D+00 MO Center= 1.6D-01, -4.0D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.264588 7 C s 101 -3.447035 4 C s 97 -2.865393 4 C s 43 2.782590 2 C s 391 -2.660600 14 F s 271 -2.529695 10 C s 387 2.150176 14 F s 449 2.070679 16 F s 72 -2.004765 3 F s 198 -1.904485 7 C dxx Vector 194 Occ=0.000000D+00 E= 1.314716D+00 MO Center= 4.1D-01, -6.0D-01, 5.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.000379 10 C s 362 -6.139451 13 C s 358 3.765884 13 C s 271 -3.583032 10 C s 246 -2.847928 9 F s 185 2.441353 7 C px 43 -2.281838 2 C s 97 2.140400 4 C s 203 2.087935 7 C dzz 184 -2.033326 7 C s Vector 195 Occ=0.000000D+00 E= 1.320633D+00 MO Center= -6.8D-02, 1.1D-01, 7.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.926977 10 C s 329 -3.467341 12 F s 43 3.415287 2 C s 101 -3.372410 4 C s 274 2.905239 10 C pz 98 2.710165 4 C px 358 -2.397448 13 C s 362 2.373352 13 C s 275 -2.181145 10 C s 126 2.166353 5 F s Vector 196 Occ=0.000000D+00 E= 1.322952D+00 MO Center= -1.8D-01, 8.2D-02, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.774675 7 C s 188 -6.192898 7 C s 271 4.661254 10 C s 185 -3.484819 7 C px 98 -3.399474 4 C px 362 3.114363 13 C s 97 -3.052670 4 C s 68 -2.894307 3 F s 217 2.320048 8 F s 358 -2.199444 13 C s Vector 197 Occ=0.000000D+00 E= 1.335188D+00 MO Center= 4.8D-02, 1.7D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.136173 7 C s 43 -7.458964 2 C s 184 -6.596122 7 C s 101 5.383243 4 C s 39 5.080645 2 C s 362 -3.720428 13 C s 275 -3.042674 10 C s 159 -3.023428 6 F s 97 2.980668 4 C s 358 2.886591 13 C s Vector 198 Occ=0.000000D+00 E= 1.339714D+00 MO Center= 2.5D-02, 1.1D-01, 9.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.033071 4 C s 184 7.778898 7 C s 97 -7.015522 4 C s 358 -5.388730 13 C s 43 -4.311350 2 C s 39 3.463649 2 C s 449 2.375833 16 F s 217 -2.355840 8 F s 10 2.262941 1 F s 362 -2.263318 13 C s Vector 199 Occ=0.000000D+00 E= 1.343551D+00 MO Center= -4.1D-02, 3.8D-02, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.320271 4 C s 362 9.341607 13 C s 43 -8.204576 2 C s 275 -7.073190 10 C s 188 -5.946207 7 C s 97 5.380261 4 C s 39 -3.766850 2 C s 278 -3.688864 10 C pz 14 2.984112 1 F s 449 -2.850448 16 F s Vector 200 Occ=0.000000D+00 E= 1.351155D+00 MO Center= -7.4D-01, 9.5D-03, -7.8D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.172225 10 C s 97 -6.103477 4 C s 101 4.805593 4 C s 275 -4.765209 10 C s 445 -3.096505 16 F s 267 -2.363268 10 C s 39 2.277535 2 C s 449 1.991043 16 F s 93 1.895079 4 C s 159 -1.892761 6 F s Vector 201 Occ=0.000000D+00 E= 1.355484D+00 MO Center= 2.1D-01, -9.9D-02, 4.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.232569 7 C s 271 8.546979 10 C s 184 -7.120017 7 C s 275 -6.347808 10 C s 362 -4.585694 13 C s 278 3.452845 10 C pz 187 -3.126578 7 C pz 274 -3.107840 10 C pz 246 -2.582838 9 F s 391 2.557684 14 F s Vector 202 Occ=0.000000D+00 E= 1.357786D+00 MO Center= 1.3D-02, -1.9D-01, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.036490 2 C s 188 -4.792282 7 C s 275 4.809929 10 C s 101 -4.625967 4 C s 358 -3.892784 13 C s 39 -3.416807 2 C s 445 2.847102 16 F s 191 -2.521213 7 C pz 213 -2.409548 8 F s 274 2.239009 10 C pz Vector 203 Occ=0.000000D+00 E= 1.364256D+00 MO Center= 1.9D-02, -1.6D-02, 2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.459329 2 C s 275 11.125279 10 C s 362 -11.144218 13 C s 101 -9.087097 4 C s 103 -3.467520 4 C py 391 3.257666 14 F s 213 3.050326 8 F s 278 2.993826 10 C pz 184 2.665302 7 C s 217 -2.631704 8 F s Vector 204 Occ=0.000000D+00 E= 1.373470D+00 MO Center= -3.0D-01, 2.8D-02, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.711969 4 C s 275 12.305526 10 C s 188 -8.959702 7 C s 43 -8.874644 2 C s 362 -5.869532 13 C s 97 -4.958193 4 C s 271 -2.916806 10 C s 126 -2.617992 5 F s 103 2.432282 4 C py 184 2.423930 7 C s Vector 205 Occ=0.000000D+00 E= 1.378699D+00 MO Center= 3.6D-01, -1.7D-01, 5.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.806654 4 C s 275 -11.741099 10 C s 97 -5.369626 4 C s 189 4.977246 7 C px 102 3.756932 4 C px 188 -3.533716 7 C s 271 2.364422 10 C s 184 -2.104743 7 C s 191 1.990824 7 C pz 278 1.961220 10 C pz Vector 206 Occ=0.000000D+00 E= 1.386097D+00 MO Center= 4.1D-01, -9.1D-02, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.186133 4 C s 43 -9.360673 2 C s 275 -6.474088 10 C s 358 5.381500 13 C s 362 4.085728 13 C s 300 -3.258146 11 F s 103 2.877682 4 C py 387 -2.566927 14 F s 14 2.362957 1 F s 42 -2.367529 2 C pz Vector 207 Occ=0.000000D+00 E= 1.388016D+00 MO Center= 2.9D-02, 2.0D-01, -7.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.278864 4 C s 184 5.005871 7 C s 275 -4.607743 10 C s 39 -3.903020 2 C s 271 -3.315539 10 C s 189 3.134597 7 C px 43 -3.077870 2 C s 362 -2.947729 13 C s 278 2.769555 10 C pz 304 2.650524 11 F s Vector 208 Occ=0.000000D+00 E= 1.391179D+00 MO Center= -2.8D-01, 4.8D-01, -5.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.136144 7 C s 275 -10.426303 10 C s 101 -7.194130 4 C s 362 6.549247 13 C s 39 -5.123564 2 C s 102 -2.961434 4 C px 97 2.772062 4 C s 271 -2.442095 10 C s 72 2.381819 3 F s 242 2.261127 9 F s Vector 209 Occ=0.000000D+00 E= 1.396002D+00 MO Center= 4.1D-01, -1.2D-01, 9.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.026657 7 C s 275 -14.910431 10 C s 101 -8.596927 4 C s 271 5.636363 10 C s 358 -4.795204 13 C s 362 3.942792 13 C s 102 -3.579814 4 C px 184 3.259225 7 C s 191 3.068995 7 C pz 300 -3.026858 11 F s Vector 210 Occ=0.000000D+00 E= 1.409883D+00 MO Center= -1.9D-01, 6.2D-01, -8.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.675272 4 C s 275 -7.472247 10 C s 184 -5.434611 7 C s 188 -4.874138 7 C s 43 -4.819942 2 C s 189 4.511308 7 C px 271 4.366166 10 C s 102 3.407481 4 C px 358 -2.935822 13 C s 39 2.530428 2 C s Vector 211 Occ=0.000000D+00 E= 1.415642D+00 MO Center= -3.1D-01, 7.0D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.775156 4 C s 188 -9.180690 7 C s 39 -6.309570 2 C s 275 -5.635611 10 C s 362 5.534045 13 C s 416 4.097035 15 F s 10 3.177454 1 F s 189 2.724845 7 C px 159 -2.709029 6 F s 14 -2.679457 1 F s Vector 212 Occ=0.000000D+00 E= 1.423454D+00 MO Center= 5.6D-01, -3.1D-01, 5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.980673 10 C s 188 -16.794096 7 C s 362 -7.400817 13 C s 97 4.562259 4 C s 191 -4.506655 7 C pz 277 -3.157239 10 C py 358 2.951423 13 C s 101 -2.586912 4 C s 276 -2.424643 10 C px 184 2.236280 7 C s Vector 213 Occ=0.000000D+00 E= 1.427357D+00 MO Center= -2.1D-01, -4.2D-02, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.950712 7 C s 101 -11.888465 4 C s 275 -9.765801 10 C s 278 5.986905 10 C pz 362 -4.807502 13 C s 358 4.545191 13 C s 271 -4.406887 10 C s 43 4.309253 2 C s 190 3.999191 7 C py 242 3.057269 9 F s Vector 214 Occ=0.000000D+00 E= 1.431503D+00 MO Center= -1.1D-01, -2.6D-01, 1.2D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.061038 7 C s 275 -16.907282 10 C s 101 -9.343999 4 C s 362 7.435057 13 C s 102 -3.997691 4 C px 189 -3.836551 7 C px 271 3.698395 10 C s 97 -3.482120 4 C s 213 3.326899 8 F s 43 -3.142890 2 C s Vector 215 Occ=0.000000D+00 E= 1.437004D+00 MO Center= 3.9D-01, -2.8D-01, -3.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.434427 7 C s 101 -19.920399 4 C s 275 -14.730533 10 C s 43 6.125672 2 C s 358 -5.474856 13 C s 97 4.967332 4 C s 191 3.594015 7 C pz 102 -3.283079 4 C px 361 -3.132248 13 C pz 246 -2.839847 9 F s Vector 216 Occ=0.000000D+00 E= 1.438527D+00 MO Center= -5.1D-01, 1.3D-01, 4.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.659465 2 C s 275 -5.791248 10 C s 184 4.665320 7 C s 39 4.435080 2 C s 188 -3.898321 7 C s 362 3.678775 13 C s 189 3.285780 7 C px 103 -3.244722 4 C py 360 2.825885 13 C py 467 -2.759813 17 H s Vector 217 Occ=0.000000D+00 E= 1.458876D+00 MO Center= -1.8D-01, 2.5D-01, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.919258 4 C s 188 -8.986240 7 C s 39 -8.047252 2 C s 271 -5.006213 10 C s 97 3.979917 4 C s 362 -3.870274 13 C s 275 3.154677 10 C s 387 -3.124563 14 F s 72 2.977899 3 F s 333 2.690777 12 F s Vector 218 Occ=0.000000D+00 E= 1.464274D+00 MO Center= 2.4D-01, 3.2D-01, -3.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.924458 7 C s 101 -9.292454 4 C s 97 -5.524190 4 C s 362 -4.705720 13 C s 275 4.122391 10 C s 102 -3.442740 4 C px 189 -3.306454 7 C px 43 -2.759911 2 C s 39 2.570637 2 C s 445 -2.408090 16 F s Vector 219 Occ=0.000000D+00 E= 1.468458D+00 MO Center= 2.2D-01, 2.4D-02, 4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.273789 13 C s 271 7.789652 10 C s 101 -7.297846 4 C s 275 -7.003088 10 C s 43 6.721743 2 C s 188 -5.370481 7 C s 278 -4.210014 10 C pz 184 4.157657 7 C s 361 4.007259 13 C pz 130 3.895057 5 F s Vector 220 Occ=0.000000D+00 E= 1.478037D+00 MO Center= -1.8D-01, 6.4D-02, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.589779 10 C s 362 -7.709070 13 C s 97 4.689843 4 C s 184 -4.496381 7 C s 358 4.417272 13 C s 101 4.307371 4 C s 130 -3.421103 5 F s 159 -3.173221 6 F s 271 -3.070828 10 C s 98 -2.914932 4 C px Vector 221 Occ=0.000000D+00 E= 1.483570D+00 MO Center= -4.2D-01, 5.2D-03, -4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.975565 10 C s 101 4.718871 4 C s 188 -4.623999 7 C s 43 -3.513305 2 C s 271 3.324437 10 C s 184 -3.248797 7 C s 191 -2.809208 7 C pz 333 -2.797761 12 F s 189 -2.774660 7 C px 126 2.559428 5 F s Vector 222 Occ=0.000000D+00 E= 1.496432D+00 MO Center= -2.5D-01, -1.2D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.171731 4 C s 43 9.649934 2 C s 97 5.183788 4 C s 39 4.853734 2 C s 358 -4.614139 13 C s 271 -4.276646 10 C s 467 -2.801491 17 H s 72 -2.482753 3 F s 68 2.429922 3 F s 354 2.389047 13 C s Vector 223 Occ=0.000000D+00 E= 1.501296D+00 MO Center= 3.1D-01, 3.2D-02, -9.0D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.167428 10 C s 101 -13.745062 4 C s 362 -10.165328 13 C s 39 6.028420 2 C s 304 -4.938374 11 F s 185 4.908681 7 C px 184 -4.576530 7 C s 276 -4.208147 10 C px 333 -4.034341 12 F s 98 3.475058 4 C px Vector 224 Occ=0.000000D+00 E= 1.513325D+00 MO Center= -9.4D-02, -1.6D-02, 2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.648564 4 C s 358 14.287588 13 C s 39 8.613625 2 C s 43 -6.189609 2 C s 130 -4.049025 5 F s 271 -3.854489 10 C s 35 -3.752924 2 C s 354 -3.670671 13 C s 391 -3.573477 14 F s 53 -3.281463 2 C dxx Vector 225 Occ=0.000000D+00 E= 1.516551D+00 MO Center= -4.8D-01, -2.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.792934 4 C s 43 -7.331134 2 C s 217 -3.356719 8 F s 188 3.283850 7 C s 359 -3.177504 13 C px 39 3.097666 2 C s 358 -3.031994 13 C s 391 3.013571 14 F s 362 -2.969910 13 C s 159 -2.689345 6 F s Vector 226 Occ=0.000000D+00 E= 1.535843D+00 MO Center= 1.0D-01, -1.6D-01, -9.8D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.859202 10 C s 101 -11.741924 4 C s 271 7.633413 10 C s 362 -4.684270 13 C s 43 4.533972 2 C s 189 -4.114610 7 C px 130 3.419460 5 F s 97 -3.235260 4 C s 273 -3.123427 10 C py 387 2.995610 14 F s Vector 227 Occ=0.000000D+00 E= 1.540003D+00 MO Center= -1.2D-01, 3.7D-01, -4.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.223254 4 C s 275 17.934141 10 C s 188 -14.712707 7 C s 43 -14.143201 2 C s 362 -10.272992 13 C s 358 -6.832014 13 C s 97 -6.582896 4 C s 333 -5.979010 12 F s 184 5.697481 7 C s 130 -4.852738 5 F s Vector 228 Occ=0.000000D+00 E= 1.548147D+00 MO Center= -1.7D-01, 2.6D-01, -7.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.010023 10 C s 362 -9.973657 13 C s 358 9.157682 13 C s 188 -8.220768 7 C s 271 -7.011020 10 C s 184 6.725619 7 C s 333 -3.964806 12 F s 39 -3.847292 2 C s 276 -3.690289 10 C px 126 2.971685 5 F s Vector 229 Occ=0.000000D+00 E= 1.557538D+00 MO Center= 3.4D-01, -5.0D-02, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.901442 7 C s 362 -5.569690 13 C s 43 -5.271768 2 C s 271 -4.807280 10 C s 184 -3.829277 7 C s 97 -3.682785 4 C s 275 3.471975 10 C s 217 -2.692022 8 F s 290 2.476804 10 C dzz 40 2.254823 2 C px Vector 230 Occ=0.000000D+00 E= 1.580863D+00 MO Center= -2.3D-01, -8.8D-02, -3.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.092021 4 C s 358 -12.470039 13 C s 271 -8.005240 10 C s 97 7.126264 4 C s 39 6.895161 2 C s 188 -6.897656 7 C s 275 -6.291324 10 C s 354 3.962410 13 C s 184 3.877286 7 C s 43 -3.775996 2 C s Vector 231 Occ=0.000000D+00 E= 1.582241D+00 MO Center= -4.2D-01, 3.0D-01, -4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.528415 4 C s 39 -14.933690 2 C s 43 -10.107802 2 C s 188 -9.595096 7 C s 275 -7.581162 10 C s 362 5.891168 13 C s 333 4.425077 12 F s 35 3.452338 2 C s 130 3.108357 5 F s 99 3.087117 4 C py Vector 232 Occ=0.000000D+00 E= 1.587462D+00 MO Center= 4.0D-01, -4.6D-01, -5.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.328830 7 C s 362 -7.576685 13 C s 246 -7.254632 9 F s 43 -6.819642 2 C s 184 6.679421 7 C s 217 -6.620273 8 F s 271 5.699053 10 C s 333 -3.841202 12 F s 187 -3.728553 7 C pz 191 3.392812 7 C pz Vector 233 Occ=0.000000D+00 E= 1.608391D+00 MO Center= 2.6D-01, -1.5D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.019693 10 C s 97 9.609581 4 C s 184 7.763932 7 C s 358 -7.517364 13 C s 275 7.024917 10 C s 43 5.508431 2 C s 362 -5.328418 13 C s 188 -3.983074 7 C s 333 3.982432 12 F s 217 -3.773238 8 F s Vector 234 Occ=0.000000D+00 E= 1.617543D+00 MO Center= -3.5D-01, 1.1D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.243741 4 C s 271 -12.931854 10 C s 358 -11.857266 13 C s 97 9.864254 4 C s 275 -8.533416 10 C s 184 8.468419 7 C s 43 -8.224339 2 C s 39 -6.390872 2 C s 333 4.017373 12 F s 267 3.842246 10 C s Vector 235 Occ=0.000000D+00 E= 1.623474D+00 MO Center= -9.7D-02, -3.2D-01, -7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.078617 7 C s 97 -12.950308 4 C s 275 10.196792 10 C s 39 -8.291067 2 C s 101 6.891187 4 C s 180 -6.390394 7 C s 188 -6.306091 7 C s 246 -6.116061 9 F s 43 -5.410367 2 C s 198 -4.752062 7 C dxx Vector 236 Occ=0.000000D+00 E= 1.637115D+00 MO Center= 6.5D-01, 9.1D-02, 9.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.625790 13 C s 271 -13.129380 10 C s 97 9.913839 4 C s 275 -9.837406 10 C s 101 6.508249 4 C s 43 -5.732852 2 C s 188 5.302964 7 C s 362 5.040238 13 C s 184 4.789983 7 C s 354 -4.216519 13 C s Vector 237 Occ=0.000000D+00 E= 1.661886D+00 MO Center= 1.9D-01, 8.4D-02, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.574850 7 C s 188 15.082933 7 C s 101 -13.646204 4 C s 358 -12.165239 13 C s 97 -10.450759 4 C s 275 -7.492438 10 C s 39 -7.031201 2 C s 43 6.026558 2 C s 180 -5.429176 7 C s 203 -4.273323 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670928D+00 MO Center= 3.6D-02, -2.7D-01, -5.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.194689 7 C s 271 -10.276420 10 C s 275 -10.119414 10 C s 362 6.361634 13 C s 97 -6.236451 4 C s 188 5.821153 7 C s 358 -4.294857 13 C s 99 3.694847 4 C py 39 -3.615949 2 C s 155 3.232934 6 F s Vector 239 Occ=0.000000D+00 E= 1.693189D+00 MO Center= 1.3D-01, 1.1D-01, 2.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.031994 4 C s 271 21.574394 10 C s 39 -18.271946 2 C s 358 -14.963503 13 C s 101 8.555409 4 C s 43 -6.834128 2 C s 93 -5.783608 4 C s 267 -5.525848 10 C s 304 -5.275171 11 F s 130 -4.725629 5 F s Vector 240 Occ=0.000000D+00 E= 1.708252D+00 MO Center= -3.1D-01, -1.2D-01, -8.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.354179 13 C s 39 -14.137341 2 C s 271 -13.047527 10 C s 184 7.002606 7 C s 275 -5.205025 10 C s 186 4.831507 7 C py 99 4.573808 4 C py 188 3.960995 7 C s 40 -3.647824 2 C px 362 3.645162 13 C s Vector 241 Occ=0.000000D+00 E= 1.749512D+00 MO Center= -1.5D-01, 1.0D-01, -3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.567214 2 C s 97 -21.279432 4 C s 271 15.739067 10 C s 358 -9.985631 13 C s 275 -7.231579 10 C s 101 6.912462 4 C s 35 -6.588088 2 C s 93 5.587673 4 C s 53 -4.888069 2 C dxx 56 -4.022553 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771534D+00 MO Center= 9.1D-02, -9.7D-02, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.741477 7 C s 271 -15.142222 10 C s 358 11.362924 13 C s 188 -10.318433 7 C s 97 -9.610004 4 C s 180 -5.815580 7 C s 275 5.734665 10 C s 198 -4.070859 7 C dxx 267 4.072853 10 C s 203 -3.784557 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.795715D+00 MO Center= -1.7D-01, 2.3D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.346209 4 C s 275 -4.215599 10 C s 242 -3.957824 9 F s 329 -3.067999 12 F s 39 2.985584 2 C s 159 -2.841869 6 F s 100 -2.576365 4 C pz 304 2.476217 11 F s 68 -2.456631 3 F s 187 -2.400619 7 C pz Vector 244 Occ=0.000000D+00 E= 1.845772D+00 MO Center= -5.5D-01, 5.9D-02, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.412536 2 C s 271 6.140795 10 C s 97 3.980424 4 C s 184 3.671963 7 C s 358 3.618024 13 C s 126 -3.204910 5 F s 10 -2.990578 1 F s 445 -2.929977 16 F s 213 -2.795320 8 F s 387 -2.717413 14 F s Vector 245 Occ=0.000000D+00 E= 1.958290D+00 MO Center= -8.3D-03, -2.3D-01, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.899594 7 C s 97 -4.904052 4 C s 275 -4.804753 10 C s 101 -4.106208 4 C s 39 3.542923 2 C s 358 -2.379325 13 C s 184 1.935742 7 C s 449 1.581343 16 F s 304 1.262572 11 F s 276 1.177463 10 C px Vector 246 Occ=0.000000D+00 E= 1.978249D+00 MO Center= 4.8D-01, -3.8D-01, 9.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.347341 4 C s 39 -3.938403 2 C s 184 -3.666150 7 C s 275 3.221789 10 C s 271 2.735961 10 C s 362 -2.154774 13 C s 43 -1.656504 2 C s 185 1.348063 7 C px 449 -1.062608 16 F s 93 -1.033424 4 C s Vector 247 Occ=0.000000D+00 E= 1.991268D+00 MO Center= 3.1D-01, 1.1D-01, -4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.846006 2 C s 97 -3.194942 4 C s 188 -2.989998 7 C s 358 2.456461 13 C s 43 2.090361 2 C s 189 1.524261 7 C px 40 1.342056 2 C px 271 -1.259775 10 C s 35 -1.171930 2 C s 14 -1.100111 1 F s Vector 248 Occ=0.000000D+00 E= 2.003574D+00 MO Center= 1.9D-01, 1.1D-01, 4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.999195 2 C s 275 2.780160 10 C s 358 -2.714296 13 C s 271 2.666433 10 C s 188 -2.527080 7 C s 184 -2.321399 7 C s 97 -2.081465 4 C s 362 -1.992029 13 C s 101 1.877056 4 C s 14 -1.582327 1 F s Vector 249 Occ=0.000000D+00 E= 2.012225D+00 MO Center= 9.1D-03, -1.0D-01, 5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.555392 4 C s 275 -3.566617 10 C s 101 -2.948675 4 C s 188 2.616633 7 C s 43 2.326094 2 C s 184 -2.094430 7 C s 271 2.083701 10 C s 39 -2.057766 2 C s 126 -1.722078 5 F s 100 1.593746 4 C pz Vector 250 Occ=0.000000D+00 E= 2.031295D+00 MO Center= -3.8D-02, -7.9D-02, -5.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.833658 4 C s 39 -2.338951 2 C s 187 -1.918970 7 C pz 358 1.502917 13 C s 188 -1.484726 7 C s 101 1.380991 4 C s 274 -1.353477 10 C pz 185 -1.345881 7 C px 98 -1.186795 4 C px 359 1.077990 13 C px Vector 251 Occ=0.000000D+00 E= 2.039294D+00 MO Center= 4.9D-01, -4.9D-02, 8.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.245758 4 C s 39 -4.057046 2 C s 358 -2.624428 13 C s 43 -2.479086 2 C s 184 -2.365070 7 C s 97 1.941475 4 C s 273 -1.918036 10 C py 360 1.905001 13 C py 188 -1.783632 7 C s 272 -1.760927 10 C px Vector 252 Occ=0.000000D+00 E= 2.041911D+00 MO Center= 8.0D-01, -3.0D-01, 1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.567152 7 C s 97 -3.195364 4 C s 101 -3.036032 4 C s 362 -2.703238 13 C s 275 2.653682 10 C s 188 2.353964 7 C s 271 -1.985124 10 C s 359 1.740244 13 C px 300 1.661827 11 F s 329 1.584717 12 F s Vector 253 Occ=0.000000D+00 E= 2.056148D+00 MO Center= -1.2D-01, 3.7D-02, -3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.365309 7 C s 39 3.690340 2 C s 362 -3.124750 13 C s 43 -2.767613 2 C s 275 2.237278 10 C s 271 2.145128 10 C s 358 1.837388 13 C s 333 -1.776061 12 F s 217 -1.691064 8 F s 184 1.499922 7 C s Vector 254 Occ=0.000000D+00 E= 2.066685D+00 MO Center= 3.8D-01, -2.2D-01, -4.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.893551 4 C s 97 3.772878 4 C s 358 3.713045 13 C s 275 -3.195413 10 C s 43 -2.799294 2 C s 271 -2.479595 10 C s 191 1.569208 7 C pz 130 -1.550030 5 F s 188 1.509695 7 C s 274 -1.500557 10 C pz Vector 255 Occ=0.000000D+00 E= 2.071540D+00 MO Center= -6.1D-01, -3.6D-01, -5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.607080 2 C s 362 -3.961447 13 C s 97 -3.772597 4 C s 358 3.780888 13 C s 275 3.643073 10 C s 101 2.787824 4 C s 184 -2.506542 7 C s 274 -1.771200 10 C pz 35 -1.617470 2 C s 188 -1.266981 7 C s Vector 256 Occ=0.000000D+00 E= 2.086811D+00 MO Center= 3.3D-01, 3.4D-01, 5.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.049727 4 C s 43 3.826058 2 C s 101 -3.254762 4 C s 358 -2.760382 13 C s 271 2.336944 10 C s 14 -1.954803 1 F s 159 1.676522 6 F s 130 1.568757 5 F s 242 1.559984 9 F s 99 1.542746 4 C py Vector 257 Occ=0.000000D+00 E= 2.094432D+00 MO Center= 3.0D-01, -3.6D-01, 6.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.468756 7 C s 39 6.085416 2 C s 184 -5.436025 7 C s 358 2.347714 13 C s 362 2.058526 13 C s 35 -1.876487 2 C s 43 1.742922 2 C s 246 1.737564 9 F s 278 -1.383991 10 C pz 180 1.346085 7 C s Vector 258 Occ=0.000000D+00 E= 2.101851D+00 MO Center= 2.4D-01, 1.4D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.578746 10 C s 97 4.351931 4 C s 101 -3.423317 4 C s 271 -2.857158 10 C s 189 -2.216039 7 C px 188 2.126326 7 C s 358 2.048420 13 C s 185 1.985200 7 C px 362 -1.939686 13 C s 102 -1.691383 4 C px Vector 259 Occ=0.000000D+00 E= 2.114164D+00 MO Center= 7.6D-02, -1.1D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.707280 7 C s 101 -4.461273 4 C s 97 -3.112215 4 C s 275 -2.194417 10 C s 39 -2.024625 2 C s 271 -1.560793 10 C s 102 -1.296204 4 C px 35 1.233736 2 C s 130 1.213375 5 F s 53 1.043767 2 C dxx Vector 260 Occ=0.000000D+00 E= 2.117582D+00 MO Center= -3.0D-01, 1.1D-01, 3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.324083 10 C s 188 -5.370840 7 C s 275 5.204489 10 C s 39 -3.859307 2 C s 184 3.527797 7 C s 101 3.447440 4 C s 333 -2.092305 12 F s 99 1.974078 4 C py 98 -1.898361 4 C px 213 -1.842455 8 F s Vector 261 Occ=0.000000D+00 E= 2.133858D+00 MO Center= -3.4D-01, -1.8D-01, -1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.526869 7 C s 97 -4.564836 4 C s 358 -3.150571 13 C s 101 2.385767 4 C s 180 -1.604282 7 C s 300 1.489641 11 F s 43 -1.437670 2 C s 246 -1.436766 9 F s 360 -1.372568 13 C py 217 -1.361614 8 F s Vector 262 Occ=0.000000D+00 E= 2.154054D+00 MO Center= 1.9D-01, 3.1D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.392992 13 C s 97 -5.641394 4 C s 184 -4.503308 7 C s 275 -2.740182 10 C s 354 -2.513219 13 C s 274 -2.453033 10 C pz 185 -2.371137 7 C px 362 2.077837 13 C s 100 -1.843146 4 C pz 361 -1.763707 13 C pz Vector 263 Occ=0.000000D+00 E= 2.180615D+00 MO Center= -6.4D-01, 3.9D-01, -8.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.306174 7 C s 97 -5.620127 4 C s 358 5.163245 13 C s 188 3.383375 7 C s 271 -3.051992 10 C s 274 -1.731266 10 C pz 361 -1.705340 13 C pz 333 -1.683498 12 F s 246 -1.608836 9 F s 98 -1.578068 4 C px Vector 264 Occ=0.000000D+00 E= 2.202115D+00 MO Center= 4.2D-01, -1.0D-01, -9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.412393 10 C s 358 -4.671048 13 C s 39 4.107127 2 C s 97 -3.777781 4 C s 267 -2.931966 10 C s 186 -2.797612 7 C py 333 -2.783968 12 F s 329 -2.149764 12 F s 273 2.079773 10 C py 184 -2.035169 7 C s Vector 265 Occ=0.000000D+00 E= 2.221030D+00 MO Center= -6.6D-01, 4.3D-01, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.101041 4 C s 39 -4.246972 2 C s 188 3.821192 7 C s 101 3.296574 4 C s 362 -3.059164 13 C s 43 -3.015611 2 C s 93 -2.056353 4 C s 130 -1.939335 5 F s 217 -1.870627 8 F s 35 1.709559 2 C s Vector 266 Occ=0.000000D+00 E= 2.237038D+00 MO Center= -3.5D-01, 5.8D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.375751 10 C s 184 -4.523606 7 C s 39 -4.015032 2 C s 304 -2.147475 11 F s 275 2.109432 10 C s 101 2.000961 4 C s 358 1.923511 13 C s 42 -1.717383 2 C pz 97 1.567655 4 C s 362 -1.531592 13 C s Vector 267 Occ=0.000000D+00 E= 2.282871D+00 MO Center= -5.5D-02, -4.1D-01, 7.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.855274 7 C s 358 -5.907302 13 C s 101 5.309699 4 C s 180 -3.034357 7 C s 43 -2.540641 2 C s 97 -2.502523 4 C s 213 -2.476019 8 F s 186 -2.378620 7 C py 217 -2.387791 8 F s 198 -2.069697 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.286854D+00 MO Center= 2.2D-01, -3.3D-01, 1.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.174193 10 C s 184 -8.882298 7 C s 275 -4.621964 10 C s 358 -4.480464 13 C s 188 3.892910 7 C s 187 -3.140116 7 C pz 267 -2.685887 10 C s 97 -2.307348 4 C s 43 -2.254190 2 C s 272 -1.980486 10 C px Vector 269 Occ=0.000000D+00 E= 2.315225D+00 MO Center= 2.4D-01, 7.4D-02, -2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.337732 10 C s 184 4.169949 7 C s 275 3.730013 10 C s 358 3.433871 13 C s 39 -3.078967 2 C s 242 -2.866151 9 F s 187 -2.502278 7 C pz 246 -2.316221 9 F s 186 2.193435 7 C py 188 2.079673 7 C s Vector 270 Occ=0.000000D+00 E= 2.325727D+00 MO Center= -1.4D-01, -5.8D-02, -4.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.975362 7 C s 97 -3.828612 4 C s 39 -3.370945 2 C s 358 3.264671 13 C s 272 2.803243 10 C px 100 2.254092 4 C pz 304 -1.848114 11 F s 180 -1.663211 7 C s 159 1.640689 6 F s 273 -1.530095 10 C py Vector 271 Occ=0.000000D+00 E= 2.340459D+00 MO Center= 9.0D-02, 2.1D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.371850 4 C s 184 -10.180092 7 C s 188 7.113744 7 C s 101 -4.686065 4 C s 275 -4.266282 10 C s 93 -3.211728 4 C s 180 2.480731 7 C s 271 2.389366 10 C s 358 -2.230141 13 C s 186 -2.170613 7 C py Vector 272 Occ=0.000000D+00 E= 2.373441D+00 MO Center= 3.7D-01, -3.5D-01, 7.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.252551 10 C s 184 5.626663 7 C s 97 -4.482800 4 C s 358 -2.437509 13 C s 100 -2.241109 4 C pz 267 -1.865303 10 C s 101 -1.734006 4 C s 359 1.712757 13 C px 126 1.666904 5 F s 333 -1.609573 12 F s Vector 273 Occ=0.000000D+00 E= 2.410262D+00 MO Center= -2.3D-01, 2.1D-01, -1.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.910369 7 C s 101 -2.239377 4 C s 271 1.666000 10 C s 184 1.512670 7 C s 275 -1.473820 10 C s 100 -1.152096 4 C pz 290 -1.102380 10 C dzz 41 -0.982532 2 C py 329 -0.968505 12 F s 267 -0.912742 10 C s Vector 274 Occ=0.000000D+00 E= 2.433264D+00 MO Center= 7.1D-02, 1.0D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.188612 10 C s 358 -5.726585 13 C s 184 -5.111153 7 C s 275 -2.713609 10 C s 272 -2.575336 10 C px 361 2.198296 13 C pz 186 -1.763189 7 C py 329 -1.747874 12 F s 101 -1.692238 4 C s 267 -1.656539 10 C s Vector 275 Occ=0.000000D+00 E= 2.440385D+00 MO Center= -3.2D-01, -2.4D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.638932 4 C s 184 3.368727 7 C s 271 2.365364 10 C s 43 -1.898445 2 C s 159 -1.806095 6 F s 101 1.728881 4 C s 213 -1.375800 8 F s 275 1.317419 10 C s 155 -1.298364 6 F s 100 -1.253195 4 C pz Vector 276 Occ=0.000000D+00 E= 2.458671D+00 MO Center= -8.3D-01, 4.2D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.189722 10 C s 97 -2.616488 4 C s 188 2.196639 7 C s 187 -1.814824 7 C pz 273 -1.504003 10 C py 39 -1.484358 2 C s 184 -1.489665 7 C s 185 -1.356212 7 C px 358 -1.196981 13 C s 267 -1.110363 10 C s Vector 277 Occ=0.000000D+00 E= 2.502817D+00 MO Center= 1.2D-01, 1.9D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.844160 2 C s 358 2.638197 13 C s 184 -2.475540 7 C s 271 -2.329015 10 C s 362 -2.287050 13 C s 275 1.744047 10 C s 186 -1.629420 7 C py 274 -1.507179 10 C pz 101 1.367545 4 C s 278 1.106673 10 C pz Vector 278 Occ=0.000000D+00 E= 2.521585D+00 MO Center= 2.7D-01, -1.5D-01, 3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.948906 7 C s 275 2.728629 10 C s 97 2.700568 4 C s 43 -2.036511 2 C s 272 2.035317 10 C px 304 -1.994507 11 F s 98 1.975285 4 C px 39 -1.669561 2 C s 362 -1.656819 13 C s 358 1.647542 13 C s Vector 279 Occ=0.000000D+00 E= 2.542054D+00 MO Center= -3.6D-01, 2.3D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.370737 7 C s 100 3.170513 4 C pz 358 -2.813629 13 C s 126 -2.623954 5 F s 273 -2.591344 10 C py 42 2.369920 2 C pz 14 -2.270217 1 F s 188 -2.110880 7 C s 333 2.100884 12 F s 159 1.870987 6 F s Vector 280 Occ=0.000000D+00 E= 2.556576D+00 MO Center= -5.1D-01, 4.8D-01, -5.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.305105 4 C s 184 4.853047 7 C s 358 -4.502156 13 C s 43 -3.805868 2 C s 362 -3.456163 13 C s 275 3.194327 10 C s 271 3.011970 10 C s 97 2.790626 4 C s 217 -2.537376 8 F s 159 -2.098768 6 F s Vector 281 Occ=0.000000D+00 E= 2.570497D+00 MO Center= -1.4D-01, 4.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.537004 4 C s 275 2.801119 10 C s 362 -2.140329 13 C s 42 1.531033 2 C pz 14 -1.444451 1 F s 43 -1.347742 2 C s 246 -1.331093 9 F s 273 1.308960 10 C py 358 1.209814 13 C s 184 1.199297 7 C s Vector 282 Occ=0.000000D+00 E= 2.584700D+00 MO Center= 5.4D-01, -2.0D-01, 9.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.904230 7 C s 97 -5.640789 4 C s 271 4.360933 10 C s 360 2.954788 13 C py 387 2.691210 14 F s 272 -2.563038 10 C px 329 -2.502903 12 F s 358 -2.377761 13 C s 361 2.373657 13 C pz 391 2.281431 14 F s Vector 283 Occ=0.000000D+00 E= 2.606429D+00 MO Center= 4.7D-01, -2.8D-01, 1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.275436 13 C px 39 4.168924 2 C s 416 -3.091938 15 F s 445 2.769519 16 F s 186 -2.468256 7 C py 449 2.316291 16 F s 420 -2.209823 15 F s 275 1.974922 10 C s 358 -1.924393 13 C s 362 -1.888045 13 C s Vector 284 Occ=0.000000D+00 E= 2.619277D+00 MO Center= 3.0D-01, -3.4D-01, 4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.875699 7 C s 271 -4.131108 10 C s 275 -3.534943 10 C s 187 3.052425 7 C pz 358 -2.816872 13 C s 360 2.716076 13 C py 188 2.676837 7 C s 180 -2.245750 7 C s 391 2.153199 14 F s 213 -2.042635 8 F s Vector 285 Occ=0.000000D+00 E= 2.643087D+00 MO Center= 5.1D-01, -4.3D-02, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.739272 7 C s 39 -3.177202 2 C s 271 -2.720648 10 C s 273 2.730385 10 C py 300 2.519532 11 F s 329 -2.173575 12 F s 180 -1.990095 7 C s 359 1.751617 13 C px 360 -1.757553 13 C py 449 1.652106 16 F s Vector 286 Occ=0.000000D+00 E= 2.658423D+00 MO Center= -4.3D-01, 1.4D-01, -5.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.981650 10 C s 100 -3.830843 4 C pz 97 -3.751112 4 C s 39 3.295585 2 C s 184 -2.471488 7 C s 186 -2.469584 7 C py 358 -2.415353 13 C s 126 2.399642 5 F s 272 -2.294541 10 C px 242 2.171981 9 F s Vector 287 Occ=0.000000D+00 E= 2.671250D+00 MO Center= 3.5D-01, -3.2D-01, -4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.017106 4 C s 271 -7.020578 10 C s 93 -2.519761 4 C s 275 -2.421355 10 C s 272 2.061468 10 C px 101 1.894508 4 C s 416 -1.845467 15 F s 186 1.797738 7 C py 267 1.805835 10 C s 116 -1.477418 4 C dzz Vector 288 Occ=0.000000D+00 E= 2.684913D+00 MO Center= -2.5D-02, -5.3D-02, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.908478 7 C py 213 3.036349 8 F s 39 -2.848114 2 C s 184 2.471780 7 C s 242 -2.138578 9 F s 101 -2.056002 4 C s 35 1.815136 2 C s 201 -1.804918 7 C dyy 217 1.808275 8 F s 43 1.771946 2 C s Vector 289 Occ=0.000000D+00 E= 2.699292D+00 MO Center= -6.2D-01, -5.0D-02, -5.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.169102 6 F s 100 2.814528 4 C pz 97 2.592684 4 C s 93 -2.357087 4 C s 184 -2.217460 7 C s 116 -2.023307 4 C dzz 98 1.590986 4 C px 186 -1.513522 7 C py 99 1.500933 4 C py 272 1.438482 10 C px Vector 290 Occ=0.000000D+00 E= 2.723959D+00 MO Center= 3.7D-01, -1.0D-01, -4.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.748322 7 C s 97 -4.522316 4 C s 188 -3.471823 7 C s 358 -2.941366 13 C s 362 2.474784 13 C s 361 2.215825 13 C pz 273 -1.974946 10 C py 187 1.943273 7 C pz 180 -1.892977 7 C s 300 -1.856228 11 F s Vector 291 Occ=0.000000D+00 E= 2.732948D+00 MO Center= 2.2D-01, 9.7D-02, -3.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.177244 7 C s 271 -5.825514 10 C s 187 2.726194 7 C pz 188 -2.536012 7 C s 273 2.408333 10 C py 97 -2.394540 4 C s 126 -2.156841 5 F s 180 -2.129481 7 C s 358 2.135824 13 C s 267 2.117522 10 C s Vector 292 Occ=0.000000D+00 E= 2.792439D+00 MO Center= -5.1D-01, 3.4D-01, -6.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.599379 4 C s 39 -5.593629 2 C s 101 -4.645058 4 C s 184 -4.301221 7 C s 185 2.761460 7 C px 99 2.389575 4 C py 466 2.330777 17 H s 43 2.105727 2 C s 275 2.056288 10 C s 361 1.887975 13 C pz Vector 293 Occ=0.000000D+00 E= 2.817907D+00 MO Center= -5.9D-01, 4.9D-01, -2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.689406 10 C s 101 5.465962 4 C s 39 5.229637 2 C s 358 -5.181446 13 C s 275 -4.498659 10 C s 267 -2.902606 10 C s 466 -2.842719 17 H s 272 -2.621534 10 C px 97 -2.494897 4 C s 43 -2.383070 2 C s Vector 294 Occ=0.000000D+00 E= 2.827834D+00 MO Center= -7.9D-01, 2.1D-01, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.121681 10 C s 39 3.394864 2 C s 101 3.330308 4 C s 466 -2.571796 17 H s 57 1.926992 2 C dyz 43 -1.873858 2 C s 187 -1.882843 7 C pz 242 -1.676685 9 F s 202 -1.614514 7 C dyz 274 -1.589725 10 C pz Vector 295 Occ=0.000000D+00 E= 2.908998D+00 MO Center= 2.5D-02, -1.1D-01, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.603696 10 C s 271 -5.251322 10 C s 358 4.346335 13 C s 362 -3.043343 13 C s 184 2.567885 7 C s 354 -2.456596 13 C s 185 2.403809 7 C px 97 2.370503 4 C s 466 -2.319812 17 H s 101 -2.192490 4 C s Vector 296 Occ=0.000000D+00 E= 2.938782D+00 MO Center= 1.9D-01, 1.3D-01, -6.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.674213 9 F s 286 2.405115 10 C dxy 466 -2.191579 17 H s 43 2.040825 2 C s 186 -1.844522 7 C py 271 -1.795032 10 C s 187 1.583883 7 C pz 416 1.568271 15 F s 203 -1.540692 7 C dzz 373 -1.424368 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982346D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.457030 4 C s 101 3.306369 4 C s 275 -3.224512 10 C s 466 -2.603552 17 H s 43 -2.559919 2 C s 40 -2.537199 2 C px 358 -1.951593 13 C s 39 -1.936249 2 C s 362 1.945134 13 C s 116 -1.584014 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999562D+00 MO Center= -7.0D-01, -3.7D-02, -8.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.110967 4 C s 39 -3.660241 2 C s 184 -3.292599 7 C s 99 2.676210 4 C py 112 -2.546718 4 C dxy 213 -2.112686 8 F s 199 -2.086825 7 C dxy 186 -1.995248 7 C py 273 -1.721401 10 C py 333 1.662437 12 F s Vector 299 Occ=0.000000D+00 E= 3.050619D+00 MO Center= -2.7D-02, -2.1D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.385578 7 C s 271 -3.586566 10 C s 186 2.453187 7 C py 113 2.272895 4 C dxz 272 2.282460 10 C px 187 2.196168 7 C pz 200 1.970823 7 C dxz 180 -1.819436 7 C s 100 -1.791197 4 C pz 466 -1.681337 17 H s Vector 300 Occ=0.000000D+00 E= 3.111211D+00 MO Center= 1.6D-01, -5.5D-02, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.009513 7 C s 184 -2.987917 7 C s 97 2.958178 4 C s 43 -2.615442 2 C s 274 -2.077753 10 C pz 213 -1.885308 8 F s 362 -1.865536 13 C s 358 1.597018 13 C s 98 1.517714 4 C px 201 1.515341 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.134229D+00 MO Center= 2.9D-01, -1.2D-01, 9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.324804 7 C s 39 2.988293 2 C s 271 -2.326395 10 C s 188 -2.191795 7 C s 373 2.009597 13 C dxy 287 -1.992905 10 C dxz 272 1.888210 10 C px 300 -1.648494 11 F s 275 1.597086 10 C s 97 -1.279605 4 C s Vector 302 Occ=0.000000D+00 E= 3.147477D+00 MO Center= 6.3D-01, -2.0D-01, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -2.010607 12 F s 273 1.909172 10 C py 376 -1.885576 13 C dyz 288 1.609086 10 C dyy 362 1.447963 13 C s 289 -1.337413 10 C dyz 372 1.213251 13 C dxx 271 -1.123586 10 C s 333 -1.115422 12 F s 100 1.099393 4 C pz Vector 303 Occ=0.000000D+00 E= 3.240458D+00 MO Center= 3.6D-04, -6.6D-02, 2.5D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.232175 10 C s 188 2.538080 7 C s 329 2.027241 12 F s 416 1.936004 15 F s 126 -1.869826 5 F s 445 1.781012 16 F s 185 -1.760502 7 C px 155 -1.611352 6 F s 99 -1.578961 4 C py 362 -1.582695 13 C s Vector 304 Occ=0.000000D+00 E= 3.309630D+00 MO Center= -5.3D-01, 7.6D-02, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.926493 7 C s 242 -2.024232 9 F s 39 1.979979 2 C s 101 -1.861336 4 C s 275 -1.710080 10 C s 97 1.694640 4 C s 466 1.388308 17 H s 99 -1.288305 4 C py 184 -1.187945 7 C s 186 1.192483 7 C py Vector 305 Occ=0.000000D+00 E= 3.330252D+00 MO Center= -1.2D-01, -2.1D-02, -3.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.159295 11 F s 155 1.085694 6 F s 272 -0.999253 10 C px 100 0.958172 4 C pz 35 -0.843302 2 C s 112 -0.843634 4 C dxy 159 0.812736 6 F s 184 -0.771150 7 C s 99 0.756896 4 C py 188 0.746607 7 C s Vector 306 Occ=0.000000D+00 E= 3.349250D+00 MO Center= -1.1D+00, 5.5D-01, -7.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.054192 2 C dyz 100 1.561000 4 C pz 38 1.546954 2 C pz 68 1.482050 3 F s 55 1.309731 2 C dxz 42 1.262259 2 C pz 155 1.163583 6 F s 10 -1.032278 1 F s 362 1.019615 13 C s 188 -0.995260 7 C s Vector 307 Occ=0.000000D+00 E= 3.365372D+00 MO Center= -7.7D-02, 1.2D-01, -9.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.587373 7 C s 101 -2.551543 4 C s 39 2.356334 2 C s 185 1.414010 7 C px 300 -1.404003 11 F s 41 -1.363372 2 C py 387 -1.350683 14 F s 10 1.282039 1 F s 57 -1.272165 2 C dyz 98 1.269483 4 C px Vector 308 Occ=0.000000D+00 E= 3.386033D+00 MO Center= 9.7D-02, 1.8D-01, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.462087 4 C s 188 -2.365137 7 C s 39 -2.186490 2 C s 300 1.744844 11 F s 272 -1.623971 10 C px 466 -1.348622 17 H s 275 -1.248131 10 C s 41 1.233283 2 C py 360 -1.178245 13 C py 155 -1.139002 6 F s Vector 309 Occ=0.000000D+00 E= 3.404743D+00 MO Center= 7.9D-02, -9.3D-02, 6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.427075 10 C s 271 -2.070258 10 C s 184 1.954980 7 C s 416 1.852323 15 F s 359 -1.776688 13 C px 374 -1.548224 13 C dxz 272 1.332782 10 C px 186 1.275523 7 C py 187 1.180521 7 C pz 39 -1.082561 2 C s Vector 310 Occ=0.000000D+00 E= 3.428859D+00 MO Center= 1.1D-01, -4.0D-02, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.757320 4 C s 358 2.520597 13 C s 466 -1.990486 17 H s 39 -1.864603 2 C s 184 -1.586471 7 C s 242 -1.589700 9 F s 387 -1.567095 14 F s 35 1.480720 2 C s 374 -1.473695 13 C dxz 360 -1.455106 13 C py Vector 311 Occ=0.000000D+00 E= 3.458092D+00 MO Center= -2.4D-02, -4.1D-02, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.464269 4 C s 126 -1.718305 5 F s 274 -1.622107 10 C pz 213 -1.574504 8 F s 329 -1.446890 12 F s 300 -1.422938 11 F s 376 -1.360190 13 C dyz 98 -1.351278 4 C px 116 1.336763 4 C dzz 416 -1.321020 15 F s Vector 312 Occ=0.000000D+00 E= 3.462068D+00 MO Center= -1.3D+00, 7.0D-01, -7.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.613345 17 H s 188 2.391804 7 C s 55 1.805178 2 C dxz 40 -1.783516 2 C px 358 1.584724 13 C s 97 1.570246 4 C s 98 1.409935 4 C px 41 -1.381067 2 C py 43 -1.324362 2 C s 271 -1.183773 10 C s Vector 313 Occ=0.000000D+00 E= 3.465562D+00 MO Center= -5.8D-01, 4.0D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.155921 13 C s 188 -1.724734 7 C s 275 1.574896 10 C s 376 1.504152 13 C dyz 42 1.416878 2 C pz 55 1.415167 2 C dxz 93 1.357958 4 C s 41 1.269274 2 C py 100 -1.274707 4 C pz 43 1.268031 2 C s Vector 314 Occ=0.000000D+00 E= 3.481999D+00 MO Center= -5.3D-02, 3.7D-02, 3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.360835 10 C s 373 2.534900 13 C dxy 101 -2.339906 4 C s 445 2.177126 16 F s 155 2.007625 6 F s 115 -1.530380 4 C dyz 359 1.431671 13 C px 362 -1.421689 13 C s 41 -1.411481 2 C py 360 -1.382106 13 C py Vector 315 Occ=0.000000D+00 E= 3.520556D+00 MO Center= 1.3D-01, -2.7D-02, 6.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.357280 7 C s 101 -3.827616 4 C s 376 -2.559172 13 C dyz 273 -1.766267 10 C py 358 1.763691 13 C s 113 1.692447 4 C dxz 100 -1.667340 4 C pz 300 -1.592775 11 F s 184 1.379104 7 C s 272 1.299629 10 C px Vector 316 Occ=0.000000D+00 E= 3.532983D+00 MO Center= 4.5D-01, -2.2D-01, 1.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.476294 13 C dxz 275 -2.112164 10 C s 362 1.949207 13 C s 361 1.795683 13 C pz 267 1.573637 10 C s 376 1.577751 13 C dyz 360 -1.534684 13 C py 271 -1.453964 10 C s 290 1.333309 10 C dzz 274 1.134812 10 C pz Vector 317 Occ=0.000000D+00 E= 3.559388D+00 MO Center= 4.4D-01, -1.6D-01, 7.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.081081 7 C s 358 4.717346 13 C s 361 -4.385700 13 C pz 275 -4.313413 10 C s 274 -3.523671 10 C pz 271 -3.044222 10 C s 101 -2.115957 4 C s 272 1.952944 10 C px 287 1.756111 10 C dxz 377 1.754917 13 C dzz Vector 318 Occ=0.000000D+00 E= 3.571943D+00 MO Center= -1.1D+00, 5.4D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.970116 4 C s 188 -5.257705 7 C s 99 3.483845 4 C py 54 2.967726 2 C dxy 39 -2.524421 2 C s 41 2.488908 2 C py 43 -2.011220 2 C s 275 2.019301 10 C s 187 -1.478474 7 C pz 114 1.336112 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.615957D+00 MO Center= -1.3D-01, -8.0D-02, -4.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.536287 10 C s 185 -3.154009 7 C px 187 -2.714096 7 C pz 98 -2.685787 4 C px 272 -2.368515 10 C px 97 -1.898400 4 C s 111 -1.763382 4 C dxx 100 -1.737278 4 C pz 275 1.665211 10 C s 181 -1.497743 7 C px Vector 320 Occ=0.000000D+00 E= 3.632405D+00 MO Center= 1.5D-01, -2.1D-01, -4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.672767 2 C s 188 2.525414 7 C s 272 1.713116 10 C px 185 1.675182 7 C px 112 -1.645851 4 C dxy 273 -1.523955 10 C py 274 1.528075 10 C pz 329 1.489032 12 F s 202 1.447394 7 C dyz 43 -1.404087 2 C s Vector 321 Occ=0.000000D+00 E= 3.659638D+00 MO Center= -7.5D-02, -1.1D-01, -3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.942121 4 C s 184 -4.447401 7 C s 43 -4.020385 2 C s 98 3.402588 4 C px 188 -2.631363 7 C s 274 -2.642031 10 C pz 186 -2.440761 7 C py 287 2.358567 10 C dxz 187 -2.268096 7 C pz 112 2.210721 4 C dxy Vector 322 Occ=0.000000D+00 E= 3.672837D+00 MO Center= -6.5D-01, 4.6D-01, -4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.679516 2 C s 40 2.901824 2 C px 184 -2.753567 7 C s 101 2.613030 4 C s 466 2.395989 17 H s 36 2.015249 2 C px 329 1.943782 12 F s 68 -1.889760 3 F s 10 -1.835833 1 F s 43 -1.770875 2 C s Vector 323 Occ=0.000000D+00 E= 3.680839D+00 MO Center= -2.5D-01, -7.1D-02, -6.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.761528 7 C s 115 -2.150731 4 C dyz 126 -1.747360 5 F s 274 1.722626 10 C pz 101 -1.586466 4 C s 187 1.532119 7 C pz 289 -1.414243 10 C dyz 466 1.402700 17 H s 10 -1.376046 1 F s 287 -1.366412 10 C dxz Vector 324 Occ=0.000000D+00 E= 3.696509D+00 MO Center= 3.1D-01, -8.1D-02, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.986963 10 C dyz 97 2.639768 4 C s 271 -2.506478 10 C s 185 2.387496 7 C px 115 -2.072198 4 C dyz 98 1.822451 4 C px 287 -1.811326 10 C dxz 198 -1.573685 7 C dxx 113 1.425538 4 C dxz 283 -1.313987 10 C dyz Vector 325 Occ=0.000000D+00 E= 3.701774D+00 MO Center= -2.6D-01, 3.7D-02, -3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.366894 4 C s 275 -5.087782 10 C s 43 -2.945849 2 C s 112 2.774380 4 C dxy 186 -2.078932 7 C py 286 -1.828557 10 C dxy 362 1.812743 13 C s 115 1.584662 4 C dyz 68 -1.532252 3 F s 272 1.388997 10 C px Vector 326 Occ=0.000000D+00 E= 3.721120D+00 MO Center= -2.8D-01, -7.3D-02, -4.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.532498 7 C s 113 -3.678401 4 C dxz 184 3.205777 7 C s 202 2.365775 7 C dyz 200 -1.997420 7 C dxz 187 1.570543 7 C pz 289 1.526782 10 C dyz 275 -1.455711 10 C s 126 -1.305346 5 F s 57 1.283969 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.792779D+00 MO Center= 2.2D-01, -1.8D-01, -2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.566398 10 C s 188 5.532083 7 C s 199 -3.014595 7 C dxy 198 -2.551451 7 C dxx 290 2.306541 10 C dzz 300 -2.284064 11 F s 112 -2.212575 4 C dxy 329 1.999268 12 F s 273 -1.862099 10 C py 289 1.806170 10 C dyz Vector 328 Occ=0.000000D+00 E= 3.826462D+00 MO Center= -9.3D-02, -6.1D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.849886 8 F s 242 -3.781960 9 F s 186 2.942708 7 C py 200 -2.756228 7 C dxz 466 2.272023 17 H s 188 2.231473 7 C s 101 -2.184397 4 C s 115 2.144305 4 C dyz 182 2.063007 7 C py 68 -1.952604 3 F s Vector 329 Occ=0.000000D+00 E= 3.885329D+00 MO Center= -1.2D-01, -7.6D-03, -4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.736794 2 C s 466 2.319377 17 H s 40 2.167937 2 C px 358 -2.045032 13 C s 242 2.014090 9 F s 99 -1.781028 4 C py 185 -1.789147 7 C px 274 1.734589 10 C pz 126 1.711474 5 F s 213 -1.712070 8 F s Vector 330 Occ=0.000000D+00 E= 3.947293D+00 MO Center= -6.0D-01, 2.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.337301 13 C s 275 -3.124855 10 C s 43 2.918798 2 C s 188 -2.892117 7 C s 416 2.624149 15 F s 445 -2.536826 16 F s 155 2.488155 6 F s 466 2.477572 17 H s 359 -2.277038 13 C px 126 -2.210797 5 F s Vector 331 Occ=0.000000D+00 E= 4.000980D+00 MO Center= -1.3D+00, 1.2D+00, -9.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.274539 3 F s 10 -4.059755 1 F s 275 -3.577636 10 C s 14 2.526953 1 F s 72 -2.415986 3 F s 362 2.271334 13 C s 329 -2.088842 12 F s 184 -1.884017 7 C s 155 -1.836971 6 F s 38 1.757843 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036718D+00 MO Center= 9.5D-01, -4.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -6.898226 15 F s 387 6.398719 14 F s 300 -3.380362 11 F s 101 -3.251348 4 C s 271 2.891294 10 C s 360 2.357534 13 C py 389 2.141128 14 F py 356 2.050880 13 C py 43 1.715418 2 C s 275 -1.613187 10 C s Vector 333 Occ=0.000000D+00 E= 4.046819D+00 MO Center= -1.6D-01, 2.5D-02, 1.1D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 5.827453 16 F s 416 -4.057233 15 F s 387 -3.807326 14 F s 275 2.473638 10 C s 101 2.270598 4 C s 184 2.206925 7 C s 358 2.113986 13 C s 68 -2.059132 3 F s 43 -1.694165 2 C s 449 -1.633386 16 F s Vector 334 Occ=0.000000D+00 E= 4.049642D+00 MO Center= -1.9D+00, 9.0D-01, -8.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.738583 1 F s 42 -3.365960 2 C pz 68 -2.186371 3 F s 271 -2.156897 10 C s 445 -2.149468 16 F s 72 -1.486536 3 F s 39 -1.358835 2 C s 97 1.325023 4 C s 57 -1.204988 2 C dyz 387 1.151556 14 F s Vector 335 Occ=0.000000D+00 E= 4.094328D+00 MO Center= -6.4D-01, -2.0D-01, -8.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.032473 6 F s 275 -4.909629 10 C s 213 4.044291 8 F s 362 3.554024 13 C s 97 -3.513713 4 C s 126 -3.043350 5 F s 242 -2.884265 9 F s 329 -2.610996 12 F s 188 2.568574 7 C s 68 -2.539381 3 F s Vector 336 Occ=0.000000D+00 E= 4.122455D+00 MO Center= -3.0D-01, 3.0D-01, -3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.431049 4 C s 188 -5.492715 7 C s 242 -4.495633 9 F s 43 -4.015350 2 C s 275 4.014390 10 C s 126 3.983243 5 F s 329 3.071101 12 F s 68 -3.050122 3 F s 97 -3.051660 4 C s 10 -2.971683 1 F s Vector 337 Occ=0.000000D+00 E= 4.128395D+00 MO Center= -1.5D+00, 5.2D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.856722 2 C s 184 3.194579 7 C s 199 -1.825729 7 C dxy 97 -1.653774 4 C s 155 -1.604276 6 F s 35 -1.539573 2 C s 53 -1.510012 2 C dxx 387 -1.489804 14 F s 112 -1.422376 4 C dxy 40 1.307244 2 C px Vector 338 Occ=0.000000D+00 E= 4.146021D+00 MO Center= 7.8D-01, -1.8D-01, 7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.885958 7 C s 300 -4.728438 11 F s 275 -4.588073 10 C s 416 4.108902 15 F s 358 -4.014375 13 C s 271 3.167393 10 C s 213 3.122035 8 F s 445 2.918895 16 F s 362 2.716129 13 C s 387 2.258720 14 F s Vector 339 Occ=0.000000D+00 E= 4.196548D+00 MO Center= 2.3D-01, -2.4D-01, -4.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.300797 4 C s 300 -5.717823 11 F s 155 5.403074 6 F s 387 -4.149855 14 F s 275 -3.210928 10 C s 329 2.760022 12 F s 68 2.745707 3 F s 272 2.355133 10 C px 100 2.307604 4 C pz 126 -2.124277 5 F s Vector 340 Occ=0.000000D+00 E= 4.223600D+00 MO Center= 3.0D-01, -2.8D-01, 1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.599452 8 F s 242 -4.376241 9 F s 358 4.048440 13 C s 445 -3.526736 16 F s 97 3.234816 4 C s 43 3.094005 2 C s 155 -3.039049 6 F s 10 2.537745 1 F s 387 -2.542789 14 F s 101 -2.448555 4 C s Vector 341 Occ=0.000000D+00 E= 4.246668D+00 MO Center= 4.4D-01, 3.0D-01, -8.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.250310 10 C s 329 -4.686151 12 F s 68 -4.108805 3 F s 300 -3.873844 11 F s 10 -3.640950 1 F s 39 3.576288 2 C s 362 2.814537 13 C s 213 -2.726328 8 F s 155 -2.627836 6 F s 275 -2.616558 10 C s Vector 342 Occ=0.000000D+00 E= 4.275608D+00 MO Center= 2.6D-01, -1.1D-01, 4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.019235 7 C s 445 3.490722 16 F s 101 -2.906950 4 C s 213 -2.827644 8 F s 275 -2.564380 10 C s 362 2.476902 13 C s 387 2.339918 14 F s 97 -2.299048 4 C s 188 2.290261 7 C s 68 1.764050 3 F s Vector 343 Occ=0.000000D+00 E= 4.289601D+00 MO Center= -1.2D-02, -3.0D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.775457 4 C s 184 -4.187997 7 C s 97 3.227222 4 C s 329 2.986153 12 F s 43 -2.805145 2 C s 188 -2.709904 7 C s 271 -1.960369 10 C s 126 -1.888577 5 F s 213 1.801327 8 F s 10 -1.725742 1 F s Vector 344 Occ=0.000000D+00 E= 4.308876D+00 MO Center= -3.5D-01, -4.3D-01, -7.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.409688 4 C s 126 7.168379 5 F s 97 -5.964911 4 C s 329 -4.577892 12 F s 271 4.497862 10 C s 43 -4.191646 2 C s 213 3.781089 8 F s 184 -3.691817 7 C s 155 3.588246 6 F s 103 1.883586 4 C py Vector 345 Occ=0.000000D+00 E= 4.324569D+00 MO Center= 2.8D-01, 4.7D-01, -4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.324102 10 C s 184 -6.166704 7 C s 242 5.666735 9 F s 362 -3.820634 13 C s 329 3.035533 12 F s 43 -2.931830 2 C s 300 2.593185 11 F s 188 2.179712 7 C s 68 -1.866226 3 F s 213 1.871337 8 F s Vector 346 Occ=0.000000D+00 E= 4.327412D+00 MO Center= -3.6D-01, 1.9D-02, 3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.682904 7 C s 275 -10.361359 10 C s 184 -5.543738 7 C s 101 -5.463055 4 C s 242 3.570699 9 F s 10 -3.284690 1 F s 445 -3.269663 16 F s 362 2.723464 13 C s 213 2.608357 8 F s 191 2.312969 7 C pz Vector 347 Occ=0.000000D+00 E= 4.361291D+00 MO Center= -1.1D-01, -6.8D-02, -5.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.810781 4 C s 275 -11.687344 10 C s 362 8.312368 13 C s 43 -8.079789 2 C s 188 -5.770089 7 C s 300 -3.327415 11 F s 155 3.145722 6 F s 126 3.060577 5 F s 103 2.975192 4 C py 159 -2.561612 6 F s Vector 348 Occ=0.000000D+00 E= 4.371778D+00 MO Center= 7.1D-01, -7.4D-01, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.067278 7 C s 275 -15.069937 10 C s 101 -8.572584 4 C s 213 4.695241 8 F s 217 -3.312534 8 F s 191 3.194846 7 C pz 242 3.006768 9 F s 362 2.604976 13 C s 271 -2.478240 10 C s 246 -2.443511 9 F s Vector 349 Occ=0.000000D+00 E= 4.378369D+00 MO Center= 3.1D-01, -1.1D-01, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.792128 7 C s 362 -3.753808 13 C s 242 3.160546 9 F s 213 -3.130870 8 F s 97 -2.714836 4 C s 271 2.642303 10 C s 445 -2.607706 16 F s 300 -2.503638 11 F s 449 2.439721 16 F s 184 2.398250 7 C s Vector 350 Occ=0.000000D+00 E= 4.404865D+00 MO Center= -3.8D-02, -6.1D-02, -1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.050000 10 C s 362 -5.361732 13 C s 188 3.728921 7 C s 242 -3.271642 9 F s 358 -2.886047 13 C s 43 -2.808637 2 C s 97 2.630237 4 C s 184 2.512782 7 C s 217 -2.359597 8 F s 126 -2.326862 5 F s Vector 351 Occ=0.000000D+00 E= 4.420295D+00 MO Center= -2.4D-01, 3.3D-01, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.661043 4 C s 275 -6.990149 10 C s 43 -5.470763 2 C s 97 3.598617 4 C s 329 -3.584811 12 F s 213 -2.476253 8 F s 39 -2.344377 2 C s 362 2.347173 13 C s 126 2.125875 5 F s 130 -2.044825 5 F s Vector 352 Occ=0.000000D+00 E= 4.429674D+00 MO Center= -3.5D-01, 1.0D-01, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.545350 4 C s 275 6.294541 10 C s 126 5.243710 5 F s 43 -5.157701 2 C s 362 -4.768644 13 C s 329 4.551891 12 F s 130 -3.808655 5 F s 333 -3.704205 12 F s 184 -2.870513 7 C s 188 2.378691 7 C s Vector 353 Occ=0.000000D+00 E= 4.476530D+00 MO Center= -2.7D-01, 1.5D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.091681 2 C s 97 1.980772 4 C s 184 -1.899834 7 C s 213 1.851494 8 F s 358 -1.859952 13 C s 101 -1.764231 4 C s 181 -1.664902 7 C px 39 1.597881 2 C s 94 -1.555422 4 C px 362 -1.552896 13 C s Vector 354 Occ=0.000000D+00 E= 4.860596D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.588999 4 C s 43 -5.660055 2 C s 188 -2.231155 7 C s 184 1.581294 7 C s 275 -1.540462 10 C s 36 -1.420226 2 C px 103 1.389293 4 C py 467 1.345461 17 H s 469 -1.208266 17 H px 97 -1.060447 4 C s Vector 355 Occ=0.000000D+00 E= 6.289243D+00 MO Center= 1.2D+00, -7.3D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.820139 7 C s 101 -2.817646 4 C s 278 1.868421 10 C pz 362 -1.767281 13 C s 43 1.579205 2 C s 271 0.992143 10 C s 190 0.947973 7 C py 275 -0.901114 10 C s 384 0.825870 14 F px 103 -0.746825 4 C py Vector 356 Occ=0.000000D+00 E= 6.316403D+00 MO Center= 2.6D-01, 4.5D-02, 7.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.749884 4 C s 275 -1.673092 10 C s 97 1.597815 4 C s 43 -1.526714 2 C s 414 0.919972 15 F py 188 0.911526 7 C s 410 -0.736578 15 F py 39 -0.667195 2 C s 418 -0.645716 15 F py 103 0.583947 4 C py Vector 357 Occ=0.000000D+00 E= 6.322276D+00 MO Center= 2.1D-01, 3.7D-01, -3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.977742 4 C s 362 -0.963642 13 C s 189 0.876242 7 C px 43 -0.840107 2 C s 191 0.703392 7 C pz 65 -0.695281 3 F px 271 -0.635226 10 C s 242 0.618250 9 F s 273 0.609809 10 C py 278 0.583805 10 C pz Vector 358 Occ=0.000000D+00 E= 6.328594D+00 MO Center= -3.5D-01, 4.7D-01, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.301704 7 C s 39 -2.588647 2 C s 43 -2.556455 2 C s 102 -1.004353 4 C px 103 0.968884 4 C py 14 0.864656 1 F s 362 -0.784278 13 C s 35 0.771144 2 C s 97 0.711878 4 C s 414 -0.706848 15 F py Vector 359 Occ=0.000000D+00 E= 6.335651D+00 MO Center= 7.7D-02, -3.1D-01, 1.1D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.036683 7 C s 43 1.895376 2 C s 362 1.746814 13 C s 275 -1.666586 10 C s 360 1.037239 13 C py 97 1.027325 4 C s 184 0.954119 7 C s 391 0.833217 14 F s 189 0.773226 7 C px 103 -0.699043 4 C py Vector 360 Occ=0.000000D+00 E= 6.344691D+00 MO Center= 7.9D-02, 3.4D-01, 3.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.234042 7 C s 275 -2.639298 10 C s 39 -2.510399 2 C s 101 -2.308710 4 C s 43 -1.490867 2 C s 102 -1.376934 4 C px 278 0.898976 10 C pz 97 0.844127 4 C s 276 0.750957 10 C px 35 0.685718 2 C s Vector 361 Occ=0.000000D+00 E= 6.353269D+00 MO Center= 3.9D-02, 9.7D-02, 8.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.360686 10 C s 362 -3.258322 13 C s 101 2.354422 4 C s 358 -2.285328 13 C s 188 -2.233926 7 C s 43 -1.720676 2 C s 184 1.605205 7 C s 39 -1.185743 2 C s 449 0.979083 16 F s 365 0.918314 13 C pz Vector 362 Occ=0.000000D+00 E= 6.368537D+00 MO Center= -7.9D-01, -2.4D-01, -9.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.534303 10 C s 101 -2.811501 4 C s 189 -2.606102 7 C px 278 -1.758706 10 C pz 97 1.524050 4 C s 191 -1.525844 7 C pz 188 -1.432026 7 C s 39 -1.238242 2 C s 102 -1.137144 4 C px 43 -1.033296 2 C s Vector 363 Occ=0.000000D+00 E= 6.383679D+00 MO Center= 5.8D-02, 1.4D-01, 4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.998672 4 C s 188 -3.164447 7 C s 102 1.589229 4 C px 189 1.554536 7 C px 97 -1.311414 4 C s 358 1.172762 13 C s 43 -1.159448 2 C s 184 1.057245 7 C s 39 0.918995 2 C s 420 -0.816257 15 F s Vector 364 Occ=0.000000D+00 E= 6.393843D+00 MO Center= 5.2D-01, -2.5D-01, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.304095 10 C s 362 -2.456842 13 C s 188 -2.281686 7 C s 358 -1.208509 13 C s 97 -1.014823 4 C s 39 0.899213 2 C s 391 0.872285 14 F s 359 -0.787394 13 C px 191 -0.779596 7 C pz 272 -0.781827 10 C px Vector 365 Occ=0.000000D+00 E= 6.402897D+00 MO Center= -9.1D-02, 4.3D-01, 2.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.290452 4 C s 188 -1.751297 7 C s 275 -1.545181 10 C s 189 1.241728 7 C px 358 -1.001341 13 C s 97 -0.865458 4 C s 39 0.859576 2 C s 102 0.848392 4 C px 449 0.813954 16 F s 43 -0.792424 2 C s Vector 366 Occ=0.000000D+00 E= 6.404211D+00 MO Center= 5.5D-01, 2.6D-01, 9.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.225981 10 C s 39 1.172387 2 C s 271 1.010341 10 C s 188 0.920136 7 C s 360 0.914450 13 C py 391 0.916178 14 F s 272 -0.870865 10 C px 329 -0.777402 12 F s 304 0.713117 11 F s 97 -0.667480 4 C s Vector 367 Occ=0.000000D+00 E= 6.408129D+00 MO Center= 1.0D-02, 6.1D-02, -7.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.262971 13 C s 275 2.773010 10 C s 188 -2.319442 7 C s 271 -1.859298 10 C s 101 1.559617 4 C s 43 -1.156319 2 C s 184 1.029538 7 C s 354 -0.961715 13 C s 39 0.823710 2 C s 210 -0.765944 8 F px Vector 368 Occ=0.000000D+00 E= 6.419177D+00 MO Center= -2.8D-01, -4.7D-02, -6.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.658577 4 C s 188 -3.795491 7 C s 275 3.178254 10 C s 362 -1.744731 13 C s 43 -1.702396 2 C s 271 -1.458530 10 C s 102 1.395980 4 C px 358 1.210702 13 C s 184 -1.031737 7 C s 273 -0.862286 10 C py Vector 369 Occ=0.000000D+00 E= 6.422666D+00 MO Center= -1.7D-01, -6.1D-01, -5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.457826 10 C s 101 1.376289 4 C s 278 1.062835 10 C pz 98 -0.961434 4 C px 102 0.868770 4 C px 189 0.865457 7 C px 184 0.859607 7 C s 130 -0.808794 5 F s 99 -0.778980 4 C py 210 -0.756843 8 F px Vector 370 Occ=0.000000D+00 E= 6.434137D+00 MO Center= 1.6D-01, -2.1D-01, -3.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.670430 7 C s 184 -1.996929 7 C s 362 -1.745457 13 C s 101 1.700519 4 C s 43 -1.584644 2 C s 130 -1.297191 5 F s 100 1.171606 4 C pz 333 -1.145804 12 F s 273 0.999661 10 C py 191 0.902101 7 C pz Vector 371 Occ=0.000000D+00 E= 6.447184D+00 MO Center= 6.9D-01, 3.5D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.261044 4 C s 43 -2.839828 2 C s 275 2.594065 10 C s 188 -2.572637 7 C s 358 2.551595 13 C s 97 -2.050894 4 C s 333 -1.368416 12 F s 273 0.980511 10 C py 278 -0.982281 10 C pz 186 0.913385 7 C py Vector 372 Occ=0.000000D+00 E= 6.453640D+00 MO Center= 2.9D-01, -6.3D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.432269 10 C s 362 -2.376224 13 C s 358 -2.256542 13 C s 271 -2.139615 10 C s 188 -1.629884 7 C s 187 1.452208 7 C pz 246 1.369910 9 F s 43 1.300858 2 C s 416 0.891307 15 F s 185 -0.884536 7 C px Vector 373 Occ=0.000000D+00 E= 6.462577D+00 MO Center= 1.5D-01, 2.2D-02, -8.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.792476 10 C s 358 3.667929 13 C s 272 1.826156 10 C px 101 -1.812884 4 C s 39 -1.662309 2 C s 271 -1.641498 10 C s 188 -1.492984 7 C s 362 -1.403151 13 C s 186 1.111782 7 C py 43 1.089044 2 C s Vector 374 Occ=0.000000D+00 E= 6.507087D+00 MO Center= -9.1D-01, 2.6D-01, 5.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.043991 4 C s 188 -6.522359 7 C s 184 2.994207 7 C s 275 2.676268 10 C s 39 1.999661 2 C s 43 -1.959097 2 C s 99 -1.323666 4 C py 271 -1.238796 10 C s 445 1.190915 16 F s 189 1.046447 7 C px Vector 375 Occ=0.000000D+00 E= 6.521076D+00 MO Center= 5.4D-01, 5.8D-01, 7.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.077773 7 C s 275 -3.446821 10 C s 97 3.322280 4 C s 271 2.948706 10 C s 130 -1.629601 5 F s 184 -1.630600 7 C s 358 -1.344792 13 C s 191 1.255771 7 C pz 39 -1.122782 2 C s 159 -1.125530 6 F s Vector 376 Occ=0.000000D+00 E= 6.527417D+00 MO Center= 1.6D-01, -5.1D-01, -8.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.023936 4 C s 188 1.688597 7 C s 185 1.574200 7 C px 362 -1.503604 13 C s 304 -1.273296 11 F s 275 1.243529 10 C s 246 -1.114723 9 F s 130 -1.102445 5 F s 272 0.905216 10 C px 271 0.885486 10 C s Vector 377 Occ=0.000000D+00 E= 6.551776D+00 MO Center= 1.9D-01, -2.4D-01, -6.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.970504 10 C s 362 -5.651458 13 C s 188 3.215142 7 C s 101 2.971754 4 C s 43 -2.607954 2 C s 97 2.471057 4 C s 184 2.457358 7 C s 217 -2.097369 8 F s 246 -1.854308 9 F s 278 1.796279 10 C pz Vector 378 Occ=0.000000D+00 E= 6.567375D+00 MO Center= -3.8D-01, -8.4D-02, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.512406 10 C s 101 -3.571595 4 C s 184 3.234401 7 C s 362 -2.908772 13 C s 271 2.821571 10 C s 97 -2.407013 4 C s 358 -2.108706 13 C s 39 -2.027745 2 C s 188 1.981214 7 C s 126 1.534105 5 F s Vector 379 Occ=0.000000D+00 E= 6.576701D+00 MO Center= -2.7D-01, -5.6D-01, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.198833 10 C s 97 3.162732 4 C s 184 -3.032963 7 C s 43 2.090081 2 C s 213 1.568604 8 F s 272 -1.568935 10 C px 304 1.562223 11 F s 189 1.546018 7 C px 159 -1.415202 6 F s 188 -1.389074 7 C s Vector 380 Occ=0.000000D+00 E= 6.582392D+00 MO Center= 1.1D+00, -1.1D-01, -4.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.093676 10 C s 188 8.729973 7 C s 271 -4.228581 10 C s 101 -3.984345 4 C s 184 3.929164 7 C s 362 3.091616 13 C s 333 1.444054 12 F s 304 1.320491 11 F s 191 1.221501 7 C pz 276 1.149384 10 C px Vector 381 Occ=0.000000D+00 E= 6.619229D+00 MO Center= -1.2D+00, 9.9D-01, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.201582 4 C s 43 -5.502945 2 C s 39 -4.813530 2 C s 97 3.758184 4 C s 271 -1.508933 10 C s 103 1.457356 4 C py 184 1.431418 7 C s 358 1.392181 13 C s 14 1.174624 1 F s 246 -1.158178 9 F s Vector 382 Occ=0.000000D+00 E= 6.742649D+00 MO Center= -1.3D+00, 1.1D+00, -6.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.149463 7 C s 275 -2.122184 10 C s 101 1.655298 4 C s 271 -1.569183 10 C s 97 1.523167 4 C s 184 1.305080 7 C s 43 -1.270630 2 C s 39 -1.048840 2 C s 9 1.012345 1 F pz 5 -0.750979 1 F pz Vector 383 Occ=0.000000D+00 E= 6.774694D+00 MO Center= 7.5D-01, -5.7D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.207020 4 C s 101 1.073314 4 C s 385 -1.061432 14 F py 381 0.785360 14 F py 360 0.759826 13 C py 188 -0.712768 7 C s 273 -0.637435 10 C py 391 0.634645 14 F s 356 -0.619979 13 C py 327 0.606645 12 F py Vector 384 Occ=0.000000D+00 E= 6.810831D+00 MO Center= 2.3D-01, -3.9D-01, -1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.924984 7 C s 100 0.834419 4 C pz 362 -0.686233 13 C s 275 0.671702 10 C s 290 0.664351 10 C dzz 185 -0.653891 7 C px 211 -0.650372 8 F py 273 -0.638998 10 C py 297 -0.600505 11 F px 104 0.564841 4 C pz Vector 385 Occ=0.000000D+00 E= 6.835210D+00 MO Center= 1.9D-01, -9.5D-02, 1.6D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.605160 7 C s 184 1.781599 7 C s 101 -1.535787 4 C s 271 1.250600 10 C s 442 -1.030491 16 F px 358 -1.013926 13 C s 97 -0.990642 4 C s 362 -0.825591 13 C s 186 -0.818586 7 C py 355 -0.793110 13 C px Vector 386 Occ=0.000000D+00 E= 6.885029D+00 MO Center= 1.3D-01, -9.9D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.617059 7 C s 101 -2.813095 4 C s 275 -2.157854 10 C s 184 1.265407 7 C s 43 0.911962 2 C s 115 -0.820948 4 C dyz 297 -0.696505 11 F px 202 0.667733 7 C dyz 186 0.660770 7 C py 190 0.654771 7 C py Vector 387 Occ=0.000000D+00 E= 6.940049D+00 MO Center= 6.0D-01, -3.8D-01, -2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.041770 13 C s 275 -0.975100 10 C s 39 0.958438 2 C s 362 0.888782 13 C s 211 0.881204 8 F py 97 0.785362 4 C s 288 0.746382 10 C dyy 188 0.731128 7 C s 327 0.732897 12 F py 99 0.700869 4 C py Vector 388 Occ=0.000000D+00 E= 8.668994D+00 MO Center= 8.1D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.888923 13 C s 271 -9.790558 10 C s 354 3.296583 13 C s 372 -3.127014 13 C dxx 375 -3.103822 13 C dyy 377 -3.058102 13 C dzz 366 -2.533304 13 C dxx 369 -2.536328 13 C dyy 371 -2.490780 13 C dzz 184 2.349970 7 C s Vector 389 Occ=0.000000D+00 E= 8.677023D+00 MO Center= 4.5D-02, -3.2D-01, -5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.550230 7 C s 97 -8.413724 4 C s 271 -4.982004 10 C s 358 -3.378051 13 C s 180 2.891731 7 C s 203 -2.824681 7 C dzz 198 -2.809069 7 C dxx 201 -2.792003 7 C dyy 195 -2.273575 7 C dyy 197 -2.252766 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.699980D+00 MO Center= -1.2D+00, 6.6D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.671882 2 C s 97 -6.638348 4 C s 271 4.329573 10 C s 184 -3.814486 7 C s 35 3.413774 2 C s 53 -3.029632 2 C dxx 58 -2.887301 2 C dzz 56 -2.869501 2 C dyy 101 -2.598883 4 C s 47 -2.498289 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.723068D+00 MO Center= -6.4D-01, 2.3D-01, -3.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.062836 4 C s 39 5.151188 2 C s 271 -4.903323 10 C s 358 -3.974566 13 C s 35 3.159562 2 C s 93 2.827391 4 C s 101 -2.180829 4 C s 114 -2.163832 4 C dyy 116 -2.141340 4 C dzz 267 -2.072804 10 C s Vector 392 Occ=0.000000D+00 E= 8.771400D+00 MO Center= 3.1D-01, -1.7D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.778785 7 C s 271 6.446757 10 C s 97 3.849754 4 C s 180 3.289454 7 C s 267 3.113580 10 C s 93 2.475138 4 C s 192 -1.952880 7 C dxx 198 -1.949650 7 C dxx 197 -1.935442 7 C dzz 203 -1.939569 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984417D+00 MO Center= 3.3D-01, -3.8D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.725140 4 C s 188 -1.307920 7 C s 271 1.137771 10 C s 184 -1.073972 7 C s 275 1.039505 10 C s 39 -0.982080 2 C s 397 -0.951255 14 F dxz 101 0.859353 4 C s 457 0.820161 16 F dyz 428 -0.523417 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993828D+00 MO Center= 7.7D-01, -6.6D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.983899 10 C s 97 0.850720 4 C s 428 -0.762032 15 F dyz 39 -0.660461 2 C s 188 0.615623 7 C s 184 -0.574644 7 C s 395 0.565560 14 F dxx 400 -0.535597 14 F dzz 251 -0.472188 9 F dxy 43 -0.462619 2 C s Vector 395 Occ=0.000000D+00 E= 9.008364D+00 MO Center= 5.2D-01, 9.8D-02, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.326479 2 C s 188 -1.220014 7 C s 358 -0.948138 13 C s 184 -0.917886 7 C s 425 0.822933 15 F dxy 457 0.721500 16 F dyz 454 0.643217 16 F dxy 14 -0.589740 1 F s 97 -0.523381 4 C s 426 -0.506862 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.010449D+00 MO Center= -8.0D-01, -3.7D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.973488 7 C s 97 0.962105 4 C s 39 -0.715839 2 C s 101 0.642557 4 C s 136 -0.645567 5 F dxz 138 0.627198 5 F dyz 167 0.574631 6 F dyz 184 -0.552225 7 C s 187 -0.528438 7 C pz 251 -0.463292 9 F dxy Vector 397 Occ=0.000000D+00 E= 9.011441D+00 MO Center= -2.6D-01, 3.6D-01, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.131700 13 C s 271 -0.747156 10 C s 78 -0.741714 3 F dxz 457 -0.520829 16 F dyz 20 -0.494582 1 F dxz 77 -0.428007 3 F dxy 273 0.420210 10 C py 312 -0.415911 11 F dyz 397 0.401454 14 F dxz 329 -0.384704 12 F s Vector 398 Occ=0.000000D+00 E= 9.021712D+00 MO Center= 9.2D-01, 1.8D-01, -1.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.409594 13 C s 39 1.198057 2 C s 97 1.178641 4 C s 188 1.047504 7 C s 312 -1.045977 11 F dyz 339 0.903621 12 F dxz 362 -0.861205 13 C s 275 0.781510 10 C s 213 0.548347 8 F s 318 0.510229 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023101D+00 MO Center= 4.1D-01, -2.9D-01, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.782263 9 F dxy 223 -0.735485 8 F dxz 188 0.680843 7 C s 39 -0.605614 2 C s 275 -0.606901 10 C s 101 -0.594252 4 C s 271 -0.458703 10 C s 126 -0.449297 5 F s 329 -0.437688 12 F s 78 0.433493 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025405D+00 MO Center= 2.7D-01, -3.1D-01, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -0.805120 13 C s 97 0.797263 4 C s 188 0.598062 7 C s 164 0.581410 6 F dxy 184 0.510981 7 C s 312 -0.508456 11 F dyz 35 0.493251 2 C s 165 -0.483904 6 F dxz 223 0.466318 8 F dxz 101 -0.422300 4 C s Vector 401 Occ=0.000000D+00 E= 9.068149D+00 MO Center= -7.7D-02, 5.1D-01, -4.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.670601 10 C s 39 -0.602554 2 C s 362 0.551678 13 C s 80 0.547524 3 F dyz 101 -0.515886 4 C s 72 0.470869 3 F s 285 -0.438306 10 C dxx 164 0.433879 6 F dxy 77 0.430469 3 F dxy 337 -0.423959 12 F dxx Vector 402 Occ=0.000000D+00 E= 9.084934D+00 MO Center= 1.2D-01, -3.3D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.076658 13 C s 275 0.826921 10 C s 251 -0.529706 9 F dxy 271 -0.513867 10 C s 135 0.494997 5 F dxy 223 0.485714 8 F dxz 39 -0.476418 2 C s 101 -0.451833 4 C s 329 0.431448 12 F s 273 -0.422668 10 C py Vector 403 Occ=0.000000D+00 E= 9.086711D+00 MO Center= -7.1D-01, 8.2D-01, -9.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.357557 10 C s 271 1.157131 10 C s 77 0.890248 3 F dxy 43 -0.812477 2 C s 362 -0.755706 13 C s 101 0.732077 4 C s 19 -0.620078 1 F dxy 80 0.618873 3 F dyz 246 -0.593132 9 F s 184 0.519057 7 C s Vector 404 Occ=0.000000D+00 E= 9.099204D+00 MO Center= 3.0D-01, -6.3D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.928370 14 F dxy 397 0.799870 14 F dxz 180 0.517720 7 C s 39 -0.506606 2 C s 425 -0.504030 15 F dxy 358 -0.491671 13 C s 164 0.472505 6 F dxy 402 -0.471414 14 F dxy 428 -0.443763 15 F dyz 403 -0.412599 14 F dxz Vector 405 Occ=0.000000D+00 E= 9.106678D+00 MO Center= 3.1D-01, 6.7D-02, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.218783 7 C s 39 -0.932855 2 C s 101 -0.724575 4 C s 275 0.686809 10 C s 455 0.665847 16 F dxz 180 0.657427 7 C s 362 -0.553054 13 C s 397 0.548329 14 F dxz 271 0.505905 10 C s 339 -0.508201 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.115355D+00 MO Center= -6.9D-01, 3.9D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.444637 13 C s 97 -0.842863 4 C s 19 0.750144 1 F dxy 184 0.719967 7 C s 180 -0.590424 7 C s 333 -0.570245 12 F s 275 -0.566961 10 C s 185 -0.484697 7 C px 466 0.463481 17 H s 360 0.426869 13 C py Vector 407 Occ=0.000000D+00 E= 9.120476D+00 MO Center= -5.6D-01, 2.8D-01, -6.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.208868 4 C s 19 -0.970377 1 F dxy 275 0.766476 10 C s 358 -0.756037 13 C s 362 -0.758321 13 C s 164 -0.723843 6 F dxy 271 0.688677 10 C s 77 -0.535851 3 F dxy 25 0.506459 1 F dxy 135 -0.503714 5 F dxy Vector 408 Occ=0.000000D+00 E= 9.127049D+00 MO Center= 4.3D-01, -1.6D-01, 9.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.889605 13 C s 101 1.796271 4 C s 271 1.356323 10 C s 354 0.706504 13 C s 43 -0.693730 2 C s 362 -0.617580 13 C s 93 0.552631 4 C s 361 0.533428 13 C pz 217 -0.516275 8 F s 372 0.504131 13 C dxx Vector 409 Occ=0.000000D+00 E= 9.134838D+00 MO Center= -3.5D-01, -1.5D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.339278 10 C s 101 0.832716 4 C s 362 -0.660729 13 C s 338 -0.644200 12 F dxy 39 -0.632937 2 C s 43 -0.626694 2 C s 97 -0.614653 4 C s 188 -0.572372 7 C s 100 -0.569065 4 C pz 223 -0.553699 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140978D+00 MO Center= 8.1D-01, 1.3D-01, -5.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.403373 10 C s 39 0.930391 2 C s 43 0.919410 2 C s 101 -0.767587 4 C s 97 -0.756681 4 C s 251 0.720768 9 F dxy 309 -0.720599 11 F dxy 186 -0.633805 7 C py 252 0.619080 9 F dxz 362 -0.621268 13 C s Vector 411 Occ=0.000000D+00 E= 9.147313D+00 MO Center= 5.1D-01, -1.8D-01, 8.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.892993 4 C s 358 0.820434 13 C s 43 -0.790252 2 C s 188 0.700394 7 C s 304 0.643116 11 F s 184 -0.610004 7 C s 354 -0.597694 13 C s 271 -0.587129 10 C s 101 0.512839 4 C s 339 -0.507781 12 F dxz Vector 412 Occ=0.000000D+00 E= 9.149008D+00 MO Center= -5.1D-01, 2.2D-01, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.622978 4 C s 77 -0.684691 3 F dxy 184 0.652123 7 C s 35 0.629682 2 C s 93 -0.584905 4 C s 39 -0.577072 2 C s 354 0.569945 13 C s 358 -0.529461 13 C s 19 -0.515514 1 F dxy 164 0.468148 6 F dxy Vector 413 Occ=0.000000D+00 E= 9.164144D+00 MO Center= -4.5D-01, 8.1D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.474393 4 C s 39 -1.103583 2 C s 97 1.056222 4 C s 358 0.935526 13 C s 42 -0.620731 2 C pz 338 -0.598982 12 F dxy 188 -0.589608 7 C s 19 -0.533720 1 F dxy 43 -0.510740 2 C s 81 -0.491336 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.171548D+00 MO Center= 3.2D-01, -2.1D-01, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.471489 10 C s 267 -1.165598 10 C s 275 1.082565 10 C s 39 0.592007 2 C s 304 -0.528592 11 F s 333 -0.530005 12 F s 101 -0.491673 4 C s 339 0.492177 12 F dxz 428 -0.479835 15 F dyz 285 -0.474528 10 C dxx Vector 415 Occ=0.000000D+00 E= 9.180945D+00 MO Center= -1.3D-01, -4.7D-02, -2.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.013392 7 C s 271 -1.719167 10 C s 97 -1.553682 4 C s 180 -1.349220 7 C s 101 0.934905 4 C s 201 -0.843127 7 C dyy 203 -0.789263 7 C dzz 275 0.762058 10 C s 100 -0.725664 4 C pz 198 -0.701254 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.188189D+00 MO Center= -2.1D-02, 1.0D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.279005 7 C s 271 -1.760117 10 C s 272 0.992669 10 C px 180 -0.886233 7 C s 100 0.754340 4 C pz 338 -0.701569 12 F dxy 273 -0.674770 10 C py 39 -0.656379 2 C s 97 -0.624335 4 C s 309 0.553855 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.216685D+00 MO Center= 4.0D-03, -3.9D-01, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.049889 10 C s 39 1.947592 2 C s 358 -1.338129 13 C s 186 -0.875810 7 C py 35 -0.790955 2 C s 242 0.734887 9 F s 267 0.717743 10 C s 187 0.686204 7 C pz 213 -0.634964 8 F s 362 0.580420 13 C s Vector 418 Occ=0.000000D+00 E= 9.220733D+00 MO Center= 4.9D-01, -3.5D-01, -9.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.396442 10 C s 188 2.158015 7 C s 97 2.018580 4 C s 358 -1.788822 13 C s 275 -1.123445 10 C s 223 0.890381 8 F dxz 267 -0.777577 10 C s 100 -0.758330 4 C pz 300 -0.738638 11 F s 155 -0.720951 6 F s Vector 419 Occ=0.000000D+00 E= 9.227161D+00 MO Center= -1.7D-01, -7.6D-02, 9.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.993476 4 C s 271 -2.076885 10 C s 101 -1.163174 4 C s 93 -1.109548 4 C s 184 -0.993563 7 C s 267 0.866684 10 C s 185 0.763462 7 C px 358 0.752766 13 C s 188 0.668006 7 C s 242 -0.648604 9 F s Vector 420 Occ=0.000000D+00 E= 9.241385D+00 MO Center= 6.9D-01, -3.1D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.287896 4 C s 271 -1.283124 10 C s 184 -1.031113 7 C s 359 -0.888132 13 C px 101 0.774001 4 C s 275 -0.734105 10 C s 457 0.724343 16 F dyz 43 -0.674796 2 C s 396 -0.658173 14 F dxy 429 -0.613644 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.256954D+00 MO Center= 5.3D-01, -2.6D-02, 1.6D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.685518 10 C s 184 -1.201224 7 C s 275 -0.897384 10 C s 455 -0.809483 16 F dxz 329 -0.794960 12 F s 428 -0.786506 15 F dyz 399 0.718235 14 F dyz 457 -0.618229 16 F dyz 272 -0.598225 10 C px 358 -0.600586 13 C s Vector 422 Occ=0.000000D+00 E= 9.299165D+00 MO Center= -9.7D-01, 8.7D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.675356 4 C s 39 1.611822 2 C s 271 -1.200113 10 C s 275 0.746954 10 C s 78 0.733996 3 F dxz 93 -0.727946 4 C s 80 -0.705913 3 F dyz 101 0.630543 4 C s 40 0.624203 2 C px 184 -0.585116 7 C s Vector 423 Occ=0.000000D+00 E= 9.308689D+00 MO Center= -1.1D+00, 2.8D-01, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.093825 10 C s 184 -1.778174 7 C s 358 -1.469110 13 C s 97 1.414171 4 C s 20 -0.711508 1 F dxz 180 0.584035 7 C s 225 0.566366 8 F dyz 267 -0.556123 10 C s 19 -0.551216 1 F dxy 93 -0.537029 4 C s Vector 424 Occ=0.000000D+00 E= 9.317047D+00 MO Center= 1.9D-01, 6.4D-02, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.434634 7 C s 39 -0.734502 2 C s 274 0.688019 10 C pz 341 -0.675098 12 F dyz 271 -0.605828 10 C s 97 -0.560570 4 C s 310 -0.546197 11 F dxz 20 0.535751 1 F dxz 43 -0.523556 2 C s 251 -0.524699 9 F dxy Vector 425 Occ=0.000000D+00 E= 9.341152D+00 MO Center= 3.7D-01, 1.8D-01, -5.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.325378 7 C s 97 -1.001735 4 C s 341 0.875283 12 F dyz 362 -0.654643 13 C s 180 -0.578949 7 C s 275 0.568932 10 C s 347 -0.566428 12 F dyz 101 0.535298 4 C s 225 -0.517591 8 F dyz 222 -0.478860 8 F dxy Vector 426 Occ=0.000000D+00 E= 9.376934D+00 MO Center= 3.0D-01, -3.8D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.274985 7 C s 39 -1.510433 2 C s 271 1.497161 10 C s 358 -1.186624 13 C s 180 -0.990710 7 C s 310 0.870182 11 F dxz 267 -0.766942 10 C s 35 0.641612 2 C s 316 -0.577957 11 F dxz 399 -0.554218 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.417602D+00 MO Center= 7.3D-01, -3.0D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.283644 7 C s 271 -2.039595 10 C s 39 -1.360569 2 C s 97 1.363230 4 C s 180 -1.076327 7 C s 267 1.065891 10 C s 399 0.738189 14 F dyz 310 0.711235 11 F dxz 455 0.579672 16 F dxz 358 -0.560485 13 C s Vector 428 Occ=0.000000D+00 E= 9.432949D+00 MO Center= 2.1D-01, 2.3D-01, -6.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.149765 4 C s 271 -1.105547 10 C s 188 -0.869173 7 C s 275 -0.824615 10 C s 289 -0.736546 10 C dyz 310 -0.729624 11 F dxz 185 -0.725949 7 C px 184 0.682417 7 C s 55 -0.639532 2 C dxz 115 0.562250 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.452164D+00 MO Center= 6.5D-01, -3.4D-01, -3.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.110143 4 C s 271 -1.452328 10 C s 222 -1.082999 8 F dxy 358 1.070950 13 C s 341 -1.005712 12 F dyz 93 -0.882968 4 C s 184 -0.817715 7 C s 228 0.744166 8 F dxy 347 0.698055 12 F dyz 98 0.610204 4 C px Vector 430 Occ=0.000000D+00 E= 9.511575D+00 MO Center= -5.5D-01, -1.1D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.719186 7 C s 275 -1.290379 10 C s 115 1.120496 4 C dyz 113 -0.842319 4 C dxz 39 -0.717290 2 C s 271 0.719982 10 C s 57 0.692834 2 C dyz 199 0.641079 7 C dxy 200 -0.634643 7 C dxz 55 -0.620101 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549049D+00 MO Center= -6.6D-01, 5.9D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.041086 4 C s 184 -2.017064 7 C s 39 -1.934068 2 C s 188 1.939673 7 C s 271 1.032194 10 C s 101 -1.009248 4 C s 358 -0.896003 13 C s 116 -0.860488 4 C dzz 58 0.765608 2 C dzz 165 -0.736153 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.577820D+00 MO Center= 3.3D-01, 5.3D-01, -7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.818654 10 C s 271 -1.204627 10 C s 101 -1.197370 4 C s 97 1.035509 4 C s 184 0.866424 7 C s 39 -0.837579 2 C s 286 -0.826314 10 C dxy 338 0.812067 12 F dxy 188 -0.790529 7 C s 358 0.767548 13 C s Vector 433 Occ=0.000000D+00 E= 9.604526D+00 MO Center= 4.4D-02, 2.2D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.546739 4 C s 39 -1.122779 2 C s 271 -0.795667 10 C s 225 -0.787515 8 F dyz 338 -0.784186 12 F dxy 286 0.746680 10 C dxy 202 0.714718 7 C dyz 112 -0.619725 4 C dxy 267 0.620743 10 C s 231 0.603964 8 F dyz Vector 434 Occ=0.000000D+00 E= 9.610336D+00 MO Center= -4.6D-01, -2.8D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.321623 4 C s 200 1.005370 7 C dxz 112 -0.896221 4 C dxy 113 0.831951 4 C dxz 93 -0.823778 4 C s 39 -0.724380 2 C s 202 -0.667742 7 C dyz 225 0.658072 8 F dyz 289 -0.642235 10 C dyz 252 -0.563813 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657465D+00 MO Center= 6.5D-01, -2.4D-01, 1.7D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.384471 13 C s 373 -1.025124 13 C dxy 372 -1.003733 13 C dxx 416 0.884514 15 F s 396 0.878285 14 F dxy 290 0.751594 10 C dzz 402 -0.708852 14 F dxy 426 -0.631500 15 F dxz 287 0.618914 10 C dxz 419 -0.574676 15 F pz Vector 436 Occ=0.000000D+00 E= 9.676971D+00 MO Center= 5.4D-01, -3.7D-01, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.229905 7 C s 376 1.192201 13 C dyz 455 1.029563 16 F dxz 275 0.987728 10 C s 373 0.955198 13 C dxy 445 0.947984 16 F s 271 -0.933699 10 C s 461 -0.868022 16 F dxz 289 0.825849 10 C dyz 287 -0.811668 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.735607D+00 MO Center= 1.5D-02, -1.7D-01, 7.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.040709 13 C s 184 2.643127 7 C s 271 -2.351250 10 C s 275 2.289834 10 C s 362 -1.579299 13 C s 375 -1.488692 13 C dyy 97 -1.475936 4 C s 372 -1.344522 13 C dxx 387 1.303993 14 F s 39 1.285261 2 C s Vector 438 Occ=0.000000D+00 E= 9.756408D+00 MO Center= -6.9D-01, 3.1D-01, -6.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.562736 13 C s 39 -3.021695 2 C s 275 1.871513 10 C s 97 1.744646 4 C s 68 -1.333147 3 F s 362 -1.264717 13 C s 375 -1.268837 13 C dyy 372 -1.208683 13 C dxx 271 -1.173438 10 C s 58 1.109044 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775397D+00 MO Center= -1.2D+00, 1.5D+00, -6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.033101 1 F s 101 1.843002 4 C s 42 -1.610495 2 C pz 68 -1.606475 3 F s 43 -1.269046 2 C s 100 -1.255980 4 C pz 188 1.210432 7 C s 38 -1.127743 2 C pz 22 -1.117203 1 F dyz 57 -1.110074 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795910D+00 MO Center= 5.3D-01, 1.5D-01, 1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -1.896860 12 F s 300 1.837744 11 F s 273 1.588485 10 C py 188 -1.557404 7 C s 362 1.420252 13 C s 97 -1.294006 4 C s 184 1.188646 7 C s 304 1.186382 11 F s 445 -1.172468 16 F s 275 -1.142814 10 C s Vector 441 Occ=0.000000D+00 E= 9.806791D+00 MO Center= 4.8D-02, 7.4D-02, -8.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.277760 12 F s 126 -1.956783 5 F s 100 1.589952 4 C pz 242 1.551738 9 F s 155 1.457680 6 F s 273 -1.439273 10 C py 331 -1.218476 12 F py 275 -1.197259 10 C s 416 1.119107 15 F s 186 -1.082083 7 C py Vector 442 Occ=0.000000D+00 E= 9.819858D+00 MO Center= 1.7D-01, -1.0D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.776605 10 C s 126 2.059524 5 F s 300 2.049138 11 F s 100 -1.387788 4 C pz 272 -1.357721 10 C px 285 -1.349064 10 C dxx 101 -1.166707 4 C s 416 1.103692 15 F s 288 -1.005207 10 C dyy 301 -1.001412 11 F px Vector 443 Occ=0.000000D+00 E= 9.832302D+00 MO Center= 4.0D-01, -1.1D+00, -5.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.933172 8 F s 186 2.388546 7 C py 271 -2.065932 10 C s 39 -1.968091 2 C s 184 1.812528 7 C s 242 -1.600873 9 F s 215 1.537160 8 F py 201 -1.323763 7 C dyy 97 1.206033 4 C s 101 -1.149964 4 C s Vector 444 Occ=0.000000D+00 E= 9.848096D+00 MO Center= -3.8D-01, -3.1D-01, 6.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.302248 4 C s 155 2.145305 6 F s 387 1.559085 14 F s 360 1.380627 13 C py 68 1.217783 3 F s 116 -1.208940 4 C dzz 271 -1.127925 10 C s 100 1.060700 4 C pz 445 -1.023115 16 F s 158 0.983157 6 F pz Vector 445 Occ=0.000000D+00 E= 9.855318D+00 MO Center= 7.3D-01, -9.5D-02, 7.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.329931 7 C s 242 2.691249 9 F s 416 -1.933549 15 F s 358 -1.887203 13 C s 187 1.768098 7 C pz 359 1.628948 13 C px 101 -1.491613 4 C s 43 1.482905 2 C s 203 -1.334592 7 C dzz 449 1.236835 16 F s Vector 446 Occ=0.000000D+00 E= 9.870043D+00 MO Center= 5.1D-01, -3.2D-01, 2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.217999 7 C s 184 -1.748622 7 C s 242 -1.581296 9 F s 445 1.560589 16 F s 213 -1.552118 8 F s 271 1.359572 10 C s 329 -1.118813 12 F s 359 1.094539 13 C px 300 1.045306 11 F s 97 0.986250 4 C s Vector 447 Occ=0.000000D+00 E= 9.880086D+00 MO Center= 7.2D-01, -3.5D-01, 7.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.505100 10 C s 275 -2.167533 10 C s 97 -2.141971 4 C s 300 1.912003 11 F s 387 1.819166 14 F s 358 -1.461599 13 C s 416 -1.376374 15 F s 272 -1.359860 10 C px 155 -1.318610 6 F s 285 -1.297527 10 C dxx Vector 448 Occ=0.000000D+00 E= 2.299100D+01 MO Center= -9.6D-01, 1.3D+00, -7.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.691494 3 F s 275 -5.624397 10 C s 6 -4.383704 1 F s 188 4.073188 7 C s 68 3.984795 3 F s 101 -3.967707 4 C s 10 -3.140651 1 F s 362 2.551566 13 C s 76 -2.278281 3 F dxx 79 -2.283477 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301320D+01 MO Center= 1.3D+00, 2.8D-03, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.764794 15 F s 416 4.974355 15 F s 441 -3.689112 16 F s 296 2.729593 11 F s 424 -2.727988 15 F dxx 445 -2.729303 16 F s 427 -2.714955 15 F dyy 429 -2.724148 15 F dzz 275 -2.679832 10 C s 433 -2.299781 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306839D+01 MO Center= 2.6D-01, -5.8D-01, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.820312 14 F s 101 -5.030071 4 C s 387 4.364299 14 F s 441 -3.550072 16 F s 412 -3.044181 15 F s 445 -2.586419 16 F s 395 -2.352462 14 F dxx 398 -2.358427 14 F dyy 400 -2.349871 14 F dzz 416 -2.291226 15 F s Vector 451 Occ=0.000000D+00 E= 2.316633D+01 MO Center= -1.5D-01, -2.0D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.263431 6 F s 296 4.253855 11 F s 155 4.052720 6 F s 300 3.304316 11 F s 64 -3.213781 3 F s 188 -2.925797 7 C s 101 2.566660 4 C s 68 -2.326126 3 F s 43 -2.194413 2 C s 163 -2.133968 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323462D+01 MO Center= -1.6D-01, 1.6D-01, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.850695 9 F s 242 4.306192 9 F s 6 4.076567 1 F s 209 -3.382830 8 F s 10 3.034328 1 F s 213 -3.003071 8 F s 43 2.647902 2 C s 64 2.335501 3 F s 151 2.182290 6 F s 250 -2.007745 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327846D+01 MO Center= 2.8D-01, 2.0D-01, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.386947 11 F s 300 3.886768 11 F s 64 3.168737 3 F s 325 -2.978966 12 F s 43 2.917940 2 C s 151 -2.883011 6 F s 329 -2.641158 12 F s 155 -2.565158 6 F s 68 2.526924 3 F s 6 2.385771 1 F s Vector 454 Occ=0.000000D+00 E= 2.331596D+01 MO Center= 5.4D-02, -3.6D-01, 5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 3.907316 14 F s 209 3.708606 8 F s 275 -3.666236 10 C s 213 3.456621 8 F s 6 3.286004 1 F s 387 3.269348 14 F s 188 3.160958 7 C s 441 2.932901 16 F s 10 2.855817 1 F s 362 2.769209 13 C s Vector 455 Occ=0.000000D+00 E= 2.337194D+01 MO Center= -5.4D-02, -6.1D-02, 7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.009006 16 F s 445 4.164928 16 F s 383 3.315987 14 F s 6 -3.069561 1 F s 238 2.821153 9 F s 387 2.743679 14 F s 101 -2.704962 4 C s 362 2.665202 13 C s 242 2.584524 9 F s 10 -2.452059 1 F s Vector 456 Occ=0.000000D+00 E= 2.348552D+01 MO Center= 2.7D-01, -3.6D-01, -7.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.832787 7 C s 275 -9.663799 10 C s 101 -9.048635 4 C s 238 3.996853 9 F s 209 3.961300 8 F s 122 -3.533531 5 F s 325 -3.437133 12 F s 242 3.295904 9 F s 213 3.244437 8 F s 126 -3.046434 5 F s Vector 457 Occ=0.000000D+00 E= 2.352008D+01 MO Center= -3.7D-01, -1.6D-01, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.662192 4 C s 275 -11.104646 10 C s 43 -6.215301 2 C s 122 5.284751 5 F s 362 5.270779 13 C s 126 5.005558 5 F s 325 -4.202288 12 F s 329 -3.951863 12 F s 151 3.101454 6 F s 97 -3.050431 4 C s Vector 458 Occ=0.000000D+00 E= 2.354456D+01 MO Center= 4.1D-01, -5.0D-02, -3.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.972682 7 C s 362 -5.668540 13 C s 275 4.771148 10 C s 325 4.093201 12 F s 184 -4.006483 7 C s 329 3.899460 12 F s 238 3.840567 9 F s 242 3.831018 9 F s 43 -3.700486 2 C s 209 3.692756 8 F s Vector 459 Occ=0.000000D+00 E= 3.557798D+01 MO Center= -8.5D-01, 3.3D-01, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.741081 2 C s 97 6.952390 4 C s 184 6.129742 7 C s 35 3.373436 2 C s 31 -3.042585 2 C s 271 3.018405 10 C s 358 3.012770 13 C s 93 2.336816 4 C s 56 -2.284717 2 C dyy 89 -2.272163 4 C s Vector 460 Occ=0.000000D+00 E= 3.579817D+01 MO Center= 1.2D-01, 2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.105107 10 C s 39 -7.998612 2 C s 358 6.045684 13 C s 184 4.218124 7 C s 263 -2.908692 10 C s 267 2.726313 10 C s 290 -2.623429 10 C dzz 31 2.533269 2 C s 285 -2.484416 10 C dxx 354 2.396311 13 C s Vector 461 Occ=0.000000D+00 E= 3.600588D+01 MO Center= -2.2D-01, -9.7D-02, 3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.706334 13 C s 97 -8.746362 4 C s 39 7.874480 2 C s 184 -3.540766 7 C s 350 -3.177750 13 C s 375 -2.982611 13 C dyy 377 -2.986998 13 C dzz 372 -2.955731 13 C dxx 89 2.488625 4 C s 354 2.420968 13 C s Vector 462 Occ=0.000000D+00 E= 3.635911D+01 MO Center= -3.1D-01, -1.6D-01, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.731281 4 C s 358 8.356787 13 C s 184 -6.441008 7 C s 39 -5.757763 2 C s 271 -5.668026 10 C s 89 -3.147116 4 C s 116 -3.023696 4 C dzz 114 -2.942122 4 C dyy 111 -2.912032 4 C dxx 93 2.389591 4 C s Vector 463 Occ=0.000000D+00 E= 3.638461D+01 MO Center= 5.9D-01, -1.8D-01, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.481944 7 C s 271 -11.794585 10 C s 358 4.552396 13 C s 97 -3.621314 4 C s 176 -3.295448 7 C s 201 -3.195172 7 C dyy 198 -3.168447 7 C dxx 39 -3.145774 2 C s 203 -3.130024 7 C dzz 263 3.001870 10 C s Vector 464 Occ=0.000000D+00 E= 8.518460D+01 MO Center= -6.2D-01, 1.2D+00, -3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.441758 10 C s 101 3.550747 4 C s 64 -3.361776 3 F s 68 -3.284469 3 F s 188 -3.223586 7 C s 60 2.732198 3 F s 6 2.667971 1 F s 10 2.634595 1 F s 362 -2.265828 13 C s 2 -2.177506 1 F s Vector 465 Occ=0.000000D+00 E= 8.525192D+01 MO Center= 9.0D-01, 1.9D-01, 1.7D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.133262 10 C s 416 -3.830952 15 F s 412 -3.702201 15 F s 408 3.020612 15 F s 188 -2.558675 7 C s 445 2.434754 16 F s 441 2.301119 16 F s 407 -1.977948 15 F s 437 -1.900383 16 F s 300 -1.814625 11 F s Vector 466 Occ=0.000000D+00 E= 8.544736D+01 MO Center= 2.2D-01, -6.5D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.126496 4 C s 387 -3.834035 14 F s 383 -3.649133 14 F s 379 2.983937 14 F s 445 2.285373 16 F s 441 2.241835 16 F s 43 -2.198385 2 C s 416 2.000349 15 F s 378 -1.949725 14 F s 188 -1.920467 7 C s Vector 467 Occ=0.000000D+00 E= 8.578260D+01 MO Center= -2.6D-01, -1.7D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.608220 6 F s 151 3.310350 6 F s 300 2.721975 11 F s 147 -2.704817 6 F s 296 2.497437 11 F s 68 -2.081716 3 F s 64 -2.043854 3 F s 292 -2.042586 11 F s 43 -2.004471 2 C s 188 -2.001141 7 C s Vector 468 Occ=0.000000D+00 E= 8.608037D+01 MO Center= -3.7D-01, 4.4D-01, -8.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.453760 9 F s 43 3.066725 2 C s 10 2.971978 1 F s 6 2.785621 1 F s 238 2.703259 9 F s 234 -2.269704 9 F s 2 -2.248053 1 F s 68 2.214956 3 F s 213 -2.010928 8 F s 64 1.951222 3 F s Vector 469 Occ=0.000000D+00 E= 8.623982D+01 MO Center= 4.7D-01, -2.4D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.391874 11 F s 43 2.688091 2 C s 296 2.696440 11 F s 329 -2.462656 12 F s 213 2.328294 8 F s 155 -2.288415 6 F s 292 -2.245046 11 F s 101 -2.151172 4 C s 325 -1.917090 12 F s 275 1.906329 10 C s Vector 470 Occ=0.000000D+00 E= 8.641200D+01 MO Center= 7.3D-02, -3.1D-01, 9.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.685750 10 C s 213 3.563573 8 F s 10 2.875598 1 F s 188 2.817464 7 C s 209 2.694500 8 F s 6 2.360715 1 F s 362 2.297803 13 C s 387 2.307905 14 F s 205 -2.257514 8 F s 2 -1.952134 1 F s Vector 471 Occ=0.000000D+00 E= 8.653269D+01 MO Center= 8.7D-02, -2.1D-01, 1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 -4.272555 16 F s 101 4.035528 4 C s 441 -3.642368 16 F s 437 2.970767 16 F s 362 -2.824033 13 C s 387 -2.660639 14 F s 188 -2.477992 7 C s 383 -2.309561 14 F s 242 -2.244987 9 F s 436 -1.918024 16 F s Vector 472 Occ=0.000000D+00 E= 8.691696D+01 MO Center= 4.2D-01, -2.7D-01, -6.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.294783 7 C s 275 -10.099063 10 C s 101 -7.844266 4 C s 329 -2.916008 12 F s 242 2.891189 9 F s 213 2.797315 8 F s 238 2.531387 9 F s 209 2.489869 8 F s 126 -2.424291 5 F s 325 -2.395858 12 F s Vector 473 Occ=0.000000D+00 E= 8.707675D+01 MO Center= -3.1D-01, -1.0D-01, -1.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.620661 4 C s 275 -10.805280 10 C s 362 5.663165 13 C s 43 -5.540993 2 C s 126 4.422350 5 F s 329 -3.820686 12 F s 122 3.299888 5 F s 325 -2.870589 12 F s 118 -2.751116 5 F s 97 -2.665863 4 C s Vector 474 Occ=0.000000D+00 E= 8.719658D+01 MO Center= 2.5D-01, -2.1D-01, -4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.265372 7 C s 362 -4.740614 13 C s 43 -4.048890 2 C s 184 -3.868629 7 C s 242 3.691957 9 F s 213 3.379378 8 F s 329 3.217859 12 F s 126 3.137182 5 F s 275 3.109863 10 C s 238 2.560124 9 F s center of mass -------------- x = 0.03770589 y = -0.00019872 z = 0.03098744 moments of inertia (a.u.) ------------------ 3442.130057183375 318.087098400489 -769.418612831750 318.087098400489 3940.849569534616 227.738269468847 -769.418612831750 227.738269468847 2934.668064336355 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680742 -1.173162 -1.173162 1.665582 1 0 1 0 0.100228 -0.530625 -0.530625 1.161479 1 0 0 1 -0.070664 -1.208095 -1.208095 2.345526 2 2 0 0 -60.219623 -447.691385 -447.691385 835.163147 2 1 1 0 -1.477763 78.655936 78.655936 -158.789635 2 1 0 1 1.912585 -187.170022 -187.170022 376.252630 2 0 2 0 -65.720843 -323.515751 -323.515751 581.310659 2 0 1 1 -0.539023 55.664318 55.664318 -111.867658 2 0 0 2 -65.243977 -564.524124 -564.524124 1063.804272 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.977061 3.447176 0.239631 -0.000074 -0.000642 -0.000368 2 C -3.275934 2.222423 -1.978835 0.000447 0.000258 0.000802 3 F -2.097533 3.540400 -3.824039 0.000019 0.000304 -0.000570 4 C -2.202451 -0.485283 -1.811484 0.000182 0.000951 -0.000677 5 F -3.366175 -1.661231 0.144348 -0.000239 -0.000487 0.000527 6 F -2.904344 -1.666074 -3.973243 0.000044 -0.000085 0.000375 7 C 0.704347 -0.922213 -1.563043 -0.000686 -0.000571 0.001066 8 F 1.070396 -3.446861 -1.603621 0.000531 -0.000025 -0.000510 9 F 1.817524 0.076339 -3.630346 0.000174 -0.000251 -0.000411 10 C 2.181610 0.160858 0.761553 0.000597 -0.000989 0.000572 11 F 4.597705 -0.591254 0.457176 0.000063 0.000440 -0.000211 12 F 2.104870 2.705977 0.666195 -0.000634 0.000817 -0.000079 13 C 1.341368 -0.671047 3.461452 -0.001601 0.000395 -0.000474 14 F 1.001162 -3.166091 3.575686 -0.000065 0.000473 0.000044 15 F 3.150345 -0.029403 5.101216 0.000434 -0.000559 0.000299 16 F -0.790394 0.484984 4.129383 0.000855 -0.000105 -0.000426 17 H -5.286502 2.087395 -2.413809 -0.000046 0.000077 0.000042 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 4.43 | ---------------------------------------- | WALL | 0.01 | 4.46 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -1289.81910905 -5.4D-05 0.00089 0.00027 0.01451 0.05717 178.0 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35028 -0.00064 2 Stretch 2 3 1.35230 0.00058 3 Stretch 2 4 1.54390 -0.00012 4 Stretch 2 17 1.09090 0.00003 5 Stretch 4 5 1.35560 0.00074 6 Stretch 4 6 1.35537 -0.00029 7 Stretch 4 7 1.56104 -0.00028 8 Stretch 7 8 1.35013 0.00011 9 Stretch 7 9 1.35018 0.00031 10 Stretch 7 10 1.56614 -0.00022 11 Stretch 10 11 1.34871 -0.00004 12 Stretch 10 12 1.34838 0.00084 13 Stretch 10 13 1.55973 -0.00046 14 Stretch 13 14 1.33391 -0.00046 15 Stretch 13 15 1.33589 0.00036 16 Stretch 13 16 1.33106 -0.00089 17 Bend 1 2 3 109.03907 0.00016 18 Bend 1 2 4 110.64005 -0.00036 19 Bend 1 2 17 109.21535 0.00005 20 Bend 2 4 5 107.61858 0.00015 21 Bend 2 4 6 106.17763 0.00016 22 Bend 2 4 7 120.32165 -0.00027 23 Bend 3 2 4 110.51194 0.00019 24 Bend 3 2 17 109.33926 -0.00011 25 Bend 4 2 17 108.06905 0.00006 26 Bend 4 7 8 106.65440 0.00040 27 Bend 4 7 9 107.68022 0.00017 28 Bend 4 7 10 120.25137 -0.00077 29 Bend 5 4 6 107.95539 -0.00009 30 Bend 5 4 7 108.38138 -0.00002 31 Bend 6 4 7 105.83288 0.00009 32 Bend 7 10 11 105.74663 0.00005 33 Bend 7 10 12 108.72975 0.00012 34 Bend 7 10 13 118.28747 -0.00053 35 Bend 8 7 9 108.16667 -0.00029 36 Bend 8 7 10 107.63792 0.00021 37 Bend 9 7 10 105.98637 0.00029 38 Bend 10 13 14 111.06065 0.00008 39 Bend 10 13 15 108.60107 0.00022 40 Bend 10 13 16 110.80093 -0.00030 41 Bend 11 10 12 108.59261 -0.00005 42 Bend 11 10 13 107.23830 0.00039 43 Bend 12 10 13 107.91550 0.00004 44 Bend 14 13 15 108.59382 -0.00020 45 Bend 14 13 16 109.17739 0.00010 46 Bend 15 13 16 108.54230 0.00011 47 Torsion 1 2 4 5 56.14036 -0.00010 48 Torsion 1 2 4 6 171.53903 -0.00005 49 Torsion 1 2 4 7 -68.54228 0.00002 50 Torsion 2 4 7 8 -176.60738 -0.00001 51 Torsion 2 4 7 9 -60.69962 -0.00007 52 Torsion 2 4 7 10 60.66864 -0.00008 53 Torsion 3 2 4 5 177.01131 -0.00001 54 Torsion 3 2 4 6 -67.59002 0.00003 55 Torsion 3 2 4 7 52.32867 0.00010 56 Torsion 4 7 10 11 178.30490 0.00012 57 Torsion 4 7 10 12 -65.24641 0.00015 58 Torsion 4 7 10 13 58.21218 -0.00009 59 Torsion 5 4 2 17 -63.38629 0.00001 60 Torsion 5 4 7 8 59.07057 0.00003 61 Torsion 5 4 7 9 174.97833 -0.00003 62 Torsion 5 4 7 10 -63.65341 -0.00005 63 Torsion 6 4 2 17 52.01238 0.00005 64 Torsion 6 4 7 8 -56.51744 0.00010 65 Torsion 6 4 7 9 59.39032 0.00004 66 Torsion 6 4 7 10 -179.24142 0.00002 67 Torsion 7 4 2 17 171.93107 0.00012 68 Torsion 7 10 13 14 46.63111 -0.00005 69 Torsion 7 10 13 15 165.97925 -0.00012 70 Torsion 7 10 13 16 -74.89161 -0.00002 71 Torsion 8 7 10 11 56.05749 -0.00004 72 Torsion 8 7 10 12 172.50618 -0.00002 73 Torsion 8 7 10 13 -64.03523 -0.00025 74 Torsion 9 7 10 11 -59.49967 0.00006 75 Torsion 9 7 10 12 56.94903 0.00009 76 Torsion 9 7 10 13 -179.59239 -0.00015 77 Torsion 11 10 13 14 -72.68749 -0.00008 78 Torsion 11 10 13 15 46.66066 -0.00014 79 Torsion 11 10 13 16 165.78979 -0.00004 80 Torsion 12 10 13 14 170.49461 -0.00024 81 Torsion 12 10 13 15 -70.15725 -0.00031 82 Torsion 12 10 13 16 48.97189 -0.00021 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 178.3 Time prior to 1st pass: 178.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8189591867 -2.78D+03 2.42D-04 1.09D-03 180.2 d= 0,ls=0.0,diis 2 -1289.8191423845 -1.83D-04 1.47D-05 1.94D-05 182.0 d= 0,ls=0.0,diis 3 -1289.8191428595 -4.75D-07 5.91D-06 2.31D-05 183.8 Total DFT energy = -1289.819142859500 One electron energy = -4756.968200655702 Coulomb energy = 2119.993491475399 Exchange-Corr. energy = -142.669308777706 Nuclear repulsion energy = 1489.824875098510 Numeric. integr. density = 130.000015269267 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475961D+01 MO Center= 5.5D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466841 14 F s 387 0.027575 14 F s Vector 2 Occ=2.000000D+00 E=-2.475947D+01 MO Center= -4.2D-01, 2.4D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466804 16 F s 445 0.028139 16 F s Vector 3 Occ=2.000000D+00 E=-2.475726D+01 MO Center= 1.7D+00, -4.9D-03, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466904 15 F s 275 -0.026016 10 C s 416 0.026081 15 F s Vector 4 Occ=2.000000D+00 E=-2.475637D+01 MO Center= 1.1D+00, 1.4D+00, 3.6D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466693 12 F s 275 0.056071 10 C s 329 0.031887 12 F s 362 -0.028821 13 C s Vector 5 Occ=2.000000D+00 E=-2.475592D+01 MO Center= -1.8D+00, -8.7D-01, 7.6D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466693 5 F s 101 0.057767 4 C s 126 0.031799 5 F s 43 -0.028415 2 C s Vector 6 Occ=2.000000D+00 E=-2.475479D+01 MO Center= 2.4D+00, -3.2D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466781 11 F s 275 0.044214 10 C s 300 0.029656 11 F s Vector 7 Occ=2.000000D+00 E=-2.475328D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548737 6 F s 147 0.466786 6 F s 101 0.044276 4 C s 155 0.029457 6 F s Vector 8 Occ=2.000000D+00 E=-2.475304D+01 MO Center= 5.6D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548750 8 F s 205 0.466714 8 F s 188 0.053889 7 C s 213 0.031568 8 F s Vector 9 Occ=2.000000D+00 E=-2.475226D+01 MO Center= 9.6D-01, 4.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052420 7 C s 242 0.031647 9 F s Vector 10 Occ=2.000000D+00 E=-2.474128D+01 MO Center= -1.6D+00, 1.8D+00, 1.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466836 1 F s 10 0.027135 1 F s Vector 11 Occ=2.000000D+00 E=-2.474101D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466891 3 F s 68 0.026092 3 F s Vector 12 Occ=2.000000D+00 E=-1.047924D+01 MO Center= 7.1D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453209 13 C s 358 0.100601 13 C s 377 -0.026147 13 C dzz 372 -0.025185 13 C dxx 375 -0.025294 13 C dyy Vector 13 Occ=2.000000D+00 E=-1.042391D+01 MO Center= 1.1D+00, 7.4D-02, 3.9D-01, r^2= 6.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.561307 10 C s 263 0.449684 10 C s 271 0.100966 10 C s 175 0.068574 7 C s 176 0.055029 7 C s 290 -0.027258 10 C dzz 285 -0.025955 10 C dxx 288 -0.025079 10 C dyy Vector 14 Occ=2.000000D+00 E=-1.042319D+01 MO Center= 3.8D-01, -4.8D-01, -8.1D-01, r^2= 6.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.561274 7 C s 176 0.449613 7 C s 184 0.100713 7 C s 262 -0.068640 10 C s 263 -0.054887 10 C s 198 -0.026631 7 C dxx 203 -0.026092 7 C dzz 201 -0.025406 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041653D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565422 4 C s 89 0.452980 4 C s 97 0.106296 4 C s 111 -0.027124 4 C dxx 114 -0.026900 4 C dyy 116 -0.026274 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039501D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453142 2 C s 39 0.091560 2 C s Vector 17 Occ=2.000000D+00 E=-1.368238D+00 MO Center= 6.8D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.281959 16 F s 383 0.276044 14 F s 412 0.273537 15 F s 445 0.217746 16 F s 387 0.213709 14 F s 354 0.210061 13 C s 416 0.204747 15 F s 296 0.098422 11 F s 325 0.097171 12 F s 437 -0.095111 16 F s Vector 18 Occ=2.000000D+00 E=-1.341236D+00 MO Center= 1.3D-01, -4.9D-01, -7.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.240651 8 F s 238 0.239612 9 F s 213 0.198937 8 F s 151 0.197549 6 F s 242 0.198483 9 F s 122 0.186484 5 F s 155 0.162176 6 F s 126 0.154363 5 F s 296 0.153027 11 F s 180 0.149884 7 C s Vector 19 Occ=2.000000D+00 E=-1.326552D+00 MO Center= 7.8D-02, -5.9D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -0.259849 11 F s 325 -0.258284 12 F s 122 0.246697 5 F s 151 0.229851 6 F s 300 -0.204566 11 F s 329 -0.201887 12 F s 126 0.195824 5 F s 155 0.184535 6 F s 101 0.138567 4 C s 267 -0.126701 10 C s Vector 20 Occ=2.000000D+00 E=-1.312463D+00 MO Center= 1.5D-01, 1.9D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.265846 8 F s 238 0.234802 9 F s 325 -0.212861 12 F s 6 -0.206141 1 F s 213 0.197360 8 F s 64 -0.186211 3 F s 242 0.179910 9 F s 10 -0.156708 1 F s 329 -0.156227 12 F s 296 -0.154519 11 F s Vector 21 Occ=2.000000D+00 E=-1.304759D+00 MO Center= -1.1D+00, 8.6D-01, -9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.304302 3 F s 6 0.300267 1 F s 68 0.224800 3 F s 10 0.222227 1 F s 122 -0.207334 5 F s 151 -0.176471 6 F s 126 -0.152028 5 F s 238 0.139293 9 F s 155 -0.125538 6 F s 35 0.123936 2 C s Vector 22 Occ=2.000000D+00 E=-1.279085D+00 MO Center= 4.0D-01, -3.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.404296 16 F s 383 -0.317059 14 F s 445 0.282895 16 F s 387 -0.216438 14 F s 296 -0.179197 11 F s 325 0.156272 12 F s 437 -0.133760 16 F s 300 -0.125339 11 F s 329 0.109931 12 F s 379 0.104651 14 F s Vector 23 Occ=2.000000D+00 E=-1.273891D+00 MO Center= 1.1D+00, -4.6D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.461923 15 F s 416 0.322439 15 F s 383 -0.314166 14 F s 387 -0.224744 14 F s 408 -0.152423 15 F s 441 -0.121033 16 F s 275 -0.103830 10 C s 379 0.103976 14 F s 407 -0.099068 15 F s 445 -0.085853 16 F s Vector 24 Occ=2.000000D+00 E=-1.268195D+00 MO Center= -2.0D-01, -5.5D-01, -7.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.281537 6 F s 209 -0.244863 8 F s 122 -0.239946 5 F s 238 0.222099 9 F s 155 0.211124 6 F s 213 -0.181066 8 F s 126 -0.177571 5 F s 242 0.168093 9 F s 296 -0.162935 11 F s 325 0.151927 12 F s Vector 25 Occ=2.000000D+00 E=-1.264796D+00 MO Center= 3.5D-01, 9.7D-04, 6.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.304809 11 F s 325 -0.269056 12 F s 151 0.238935 6 F s 122 -0.222246 5 F s 300 0.217782 11 F s 329 -0.194426 12 F s 441 0.188345 16 F s 155 0.163997 6 F s 126 -0.158934 5 F s 445 0.132933 16 F s Vector 26 Occ=2.000000D+00 E=-1.260886D+00 MO Center= 4.8D-01, -5.3D-01, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.331402 9 F s 209 0.327356 8 F s 242 -0.243196 9 F s 213 0.239924 8 F s 325 0.193529 12 F s 122 -0.181644 5 F s 296 -0.168945 11 F s 151 0.156980 6 F s 329 0.145797 12 F s 126 -0.137142 5 F s Vector 27 Occ=2.000000D+00 E=-1.249302D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400753 3 F s 6 0.393317 1 F s 68 -0.277375 3 F s 10 0.274463 1 F s 60 0.132002 3 F s 151 0.132103 6 F s 2 -0.129712 1 F s 122 -0.128600 5 F s 126 -0.097855 5 F s 155 0.097446 6 F s Vector 28 Occ=2.000000D+00 E=-8.607863D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289572 7 C s 267 0.265304 10 C s 93 0.243795 4 C s 275 -0.175488 10 C s 101 -0.163109 4 C s 43 0.154698 2 C s 362 0.141622 13 C s 354 0.135112 13 C s 188 -0.124372 7 C s 209 -0.121282 8 F s Vector 29 Occ=2.000000D+00 E=-8.216429D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.277173 4 C s 267 -0.253660 10 C s 35 0.240727 2 C s 354 -0.217126 13 C s 101 -0.188569 4 C s 275 0.163814 10 C s 151 -0.119885 6 F s 296 0.107788 11 F s 122 -0.104608 5 F s 155 -0.103039 6 F s Vector 30 Occ=2.000000D+00 E=-7.755838D-01 MO Center= -1.6D-01, 6.0D-02, -9.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333652 7 C s 180 -0.292673 7 C s 35 0.254292 2 C s 354 0.249042 13 C s 362 -0.197496 13 C s 238 0.113794 9 F s 209 0.112982 8 F s 270 0.111451 10 C pz 43 -0.107942 2 C s 213 0.105488 8 F s Vector 31 Occ=2.000000D+00 E=-7.336079D-01 MO Center= 4.6D-02, -3.0D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.483418 10 C s 101 -0.342874 4 C s 362 -0.322998 13 C s 354 0.242929 13 C s 43 0.222116 2 C s 267 -0.202063 10 C s 35 -0.199470 2 C s 93 0.182166 4 C s 181 -0.123545 7 C px 412 -0.098618 15 F s Vector 32 Occ=2.000000D+00 E=-6.961375D-01 MO Center= 1.5D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.472293 7 C s 101 -0.426276 4 C s 275 -0.358089 10 C s 93 0.171120 4 C s 180 -0.168676 7 C s 362 0.165906 13 C s 43 0.144594 2 C s 354 -0.139423 13 C s 267 0.137256 10 C s 35 -0.128145 2 C s Vector 33 Occ=2.000000D+00 E=-6.635783D-01 MO Center= 1.1D-02, -9.9D-02, 5.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.263521 4 C s 188 -0.233674 7 C s 275 0.183172 10 C s 43 -0.177568 2 C s 270 0.131783 10 C pz 357 -0.118311 13 C pz 94 0.112338 4 C px 35 0.111048 2 C s 125 0.110363 5 F pz 93 -0.107945 4 C s Vector 34 Occ=2.000000D+00 E=-6.540068D-01 MO Center= 8.6D-01, -1.9D-01, 8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.189867 13 C s 188 0.177987 7 C s 275 0.137761 10 C s 413 0.136005 15 F px 268 -0.116900 10 C px 415 0.116556 15 F pz 412 0.110577 15 F s 355 -0.109651 13 C px 357 -0.107008 13 C pz 416 0.106344 15 F s Vector 35 Occ=2.000000D+00 E=-6.516598D-01 MO Center= 4.5D-01, -1.6D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.361945 7 C s 275 -0.332820 10 C s 442 0.185278 16 F px 327 -0.150594 12 F py 446 0.138771 16 F px 356 0.135966 13 C py 362 0.132985 13 C s 438 0.128809 16 F px 445 -0.125529 16 F s 385 -0.123912 14 F py Vector 36 Occ=2.000000D+00 E=-6.402917D-01 MO Center= -3.1D-01, -3.9D-01, -1.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.390261 4 C s 43 -0.272348 2 C s 211 -0.160642 8 F py 125 0.132370 5 F pz 97 0.129992 4 C s 215 -0.127037 8 F py 442 -0.121847 16 F px 182 0.114023 7 C py 207 -0.111594 8 F py 385 0.110632 14 F py Vector 37 Occ=2.000000D+00 E=-6.337320D-01 MO Center= -1.9D-01, 1.6D-01, -9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.305283 7 C s 275 -0.300770 10 C s 9 -0.133801 1 F pz 37 0.132131 2 C py 39 -0.122434 2 C s 385 0.118747 14 F py 95 -0.116553 4 C py 184 0.116494 7 C s 13 -0.108471 1 F pz 241 -0.097157 9 F pz Vector 38 Occ=2.000000D+00 E=-6.310524D-01 MO Center= -3.3D-01, -2.3D-01, 1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.220349 4 C s 96 -0.151505 4 C pz 188 -0.145860 7 C s 413 0.125288 15 F px 153 0.116173 6 F py 154 0.114937 6 F pz 355 -0.108457 13 C px 415 0.107525 15 F pz 416 0.102780 15 F s 123 -0.102073 5 F px Vector 39 Occ=2.000000D+00 E=-6.134066D-01 MO Center= -2.9D-01, 3.2D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.199063 10 C s 67 0.128545 3 F pz 43 -0.110418 2 C s 124 -0.109660 5 F py 183 0.109993 7 C pz 327 0.109448 12 F py 38 -0.107074 2 C pz 154 0.104261 6 F pz 68 -0.101432 3 F s 240 0.099084 9 F py Vector 40 Occ=2.000000D+00 E=-6.093316D-01 MO Center= 6.8D-01, 2.5D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225515 11 F px 301 0.166098 11 F px 293 0.155517 11 F px 268 -0.153113 10 C px 101 -0.145071 4 C s 327 -0.137827 12 F py 275 0.127157 10 C s 300 0.124168 11 F s 43 0.108213 2 C s 264 -0.101446 10 C px Vector 41 Occ=2.000000D+00 E=-6.007012D-01 MO Center= -4.3D-02, -8.0D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.223994 4 C s 241 -0.184007 9 F pz 211 0.177027 8 F py 188 -0.157336 7 C s 9 0.136871 1 F pz 245 -0.134819 9 F pz 182 -0.130100 7 C py 237 -0.126981 9 F pz 215 0.125946 8 F py 207 0.121851 8 F py Vector 42 Occ=2.000000D+00 E=-5.892836D-01 MO Center= -8.3D-01, 7.0D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193757 2 C px 67 0.167753 3 F pz 43 -0.156520 2 C s 7 0.152662 1 F px 39 -0.139907 2 C s 71 0.134059 3 F pz 211 0.131830 8 F py 32 0.130851 2 C px 11 0.129176 1 F px 63 0.115928 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873853D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.201742 7 C s 9 -0.172850 1 F pz 38 0.165059 2 C pz 275 -0.152873 10 C s 65 0.138246 3 F px 8 -0.136571 1 F py 154 0.136051 6 F pz 13 -0.129106 1 F pz 96 -0.127924 4 C pz 5 -0.118856 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288287D-01 MO Center= 1.1D+00, -1.4D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.349595 10 C s 188 -0.288876 7 C s 101 0.192720 4 C s 326 0.191735 12 F px 362 -0.175589 13 C s 330 0.168894 12 F px 298 0.161902 11 F py 415 -0.150217 15 F pz 302 0.139609 11 F py 322 0.134513 12 F px Vector 45 Occ=2.000000D+00 E=-5.220239D-01 MO Center= 2.3D-02, -4.1D-01, -2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.230733 4 C s 43 -0.166391 2 C s 299 0.161751 11 F pz 152 -0.156683 6 F px 444 0.149983 16 F pz 123 -0.148030 5 F px 239 -0.148535 9 F px 303 0.140577 11 F pz 127 -0.136619 5 F px 448 0.136831 16 F pz Vector 46 Occ=2.000000D+00 E=-5.153568D-01 MO Center= 4.9D-01, -4.9D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.353038 7 C s 275 -0.264881 10 C s 443 -0.218188 16 F py 386 0.189076 14 F pz 447 -0.184145 16 F py 390 0.156908 14 F pz 439 -0.152304 16 F py 384 -0.150134 14 F px 101 -0.148972 4 C s 278 0.147330 10 C pz Vector 47 Occ=2.000000D+00 E=-5.146972D-01 MO Center= 2.8D-01, -2.8D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.403144 7 C s 101 -0.323249 4 C s 444 0.226803 16 F pz 448 0.190228 16 F pz 414 0.160821 15 F py 440 0.157779 16 F pz 275 -0.156256 10 C s 384 -0.138210 14 F px 328 0.136460 12 F pz 418 0.136111 15 F py Vector 48 Occ=2.000000D+00 E=-5.069994D-01 MO Center= -1.4D-01, -2.6D-01, 3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191807 14 F px 153 0.166520 6 F py 388 0.164677 14 F px 157 0.144062 6 F py 380 0.134060 14 F px 8 0.130614 1 F py 212 0.117106 8 F pz 12 0.115285 1 F py 149 0.115847 6 F py 326 0.108312 12 F px Vector 49 Occ=2.000000D+00 E=-5.013194D-01 MO Center= -1.4D-01, 3.6D-01, -8.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.425163 4 C s 188 -0.425241 7 C s 328 0.235420 12 F pz 189 0.214882 7 C px 332 0.208521 12 F pz 102 0.184049 4 C px 324 0.164676 12 F pz 124 -0.163635 5 F py 8 -0.142945 1 F py 128 -0.138640 5 F py Vector 50 Occ=2.000000D+00 E=-4.925275D-01 MO Center= 1.4D-01, 9.4D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.291564 7 C s 101 -0.202646 4 C s 66 -0.156401 3 F py 328 -0.154525 12 F pz 210 0.149573 8 F px 70 -0.137580 3 F py 332 -0.136450 12 F pz 214 0.125663 8 F px 275 -0.116677 10 C s 443 -0.112954 16 F py Vector 51 Occ=2.000000D+00 E=-4.873626D-01 MO Center= -1.0D+00, -4.3D-01, -8.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.500033 10 C s 188 -0.356696 7 C s 362 -0.245655 13 C s 101 0.230335 4 C s 152 0.215138 6 F px 123 -0.197648 5 F px 156 0.181482 6 F px 153 -0.177184 6 F py 127 -0.174069 5 F px 124 0.163810 5 F py Vector 52 Occ=2.000000D+00 E=-4.854946D-01 MO Center= 7.7D-01, -4.6D-02, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.565726 4 C s 43 -0.303080 2 C s 299 -0.232692 11 F pz 239 -0.221842 9 F px 303 -0.202948 11 F pz 243 -0.193811 9 F px 295 -0.162550 11 F pz 235 -0.155164 9 F px 444 -0.144094 16 F pz 275 -0.138386 10 C s Vector 53 Occ=2.000000D+00 E=-4.799744D-01 MO Center= 1.4D-01, -1.4D-01, 6.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340453 10 C s 188 -0.254141 7 C s 386 -0.183910 14 F pz 390 -0.169122 14 F pz 413 -0.150482 15 F px 414 -0.138759 15 F py 212 0.134603 8 F pz 382 -0.129276 14 F pz 65 -0.127147 3 F px 216 0.125325 8 F pz Vector 54 Occ=2.000000D+00 E=-4.738934D-01 MO Center= 3.6D-01, -2.1D-01, -1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.327234 10 C s 188 -0.246130 7 C s 210 0.214408 8 F px 214 0.183727 8 F px 362 -0.179567 13 C s 206 0.149631 8 F px 239 -0.142589 9 F px 443 0.140387 16 F py 243 -0.123464 9 F px 65 -0.121144 3 F px Vector 55 Occ=2.000000D+00 E=-4.709780D-01 MO Center= -4.7D-02, 4.4D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.181013 1 F px 413 0.164805 15 F px 11 0.157301 1 F px 275 0.153114 10 C s 65 -0.144158 3 F px 417 0.138350 15 F px 299 -0.133134 11 F pz 69 -0.128527 3 F px 3 0.126338 1 F px 415 -0.124290 15 F pz Vector 56 Occ=2.000000D+00 E=-4.658944D-01 MO Center= -1.1D-01, -3.6D-01, -9.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.365445 7 C s 152 -0.161350 6 F px 210 0.149958 8 F px 101 -0.147700 4 C s 156 -0.142914 6 F px 153 -0.139528 6 F py 241 -0.134294 9 F pz 214 0.129789 8 F px 157 -0.125663 6 F py 326 0.124321 12 F px Vector 57 Occ=2.000000D+00 E=-4.635956D-01 MO Center= 5.6D-01, -2.4D-01, 2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.232905 11 F py 302 0.207189 11 F py 188 0.163026 7 C s 294 0.162515 11 F py 414 -0.160627 15 F py 418 -0.141900 15 F py 152 0.140498 6 F px 275 -0.139273 10 C s 125 -0.134056 5 F pz 156 0.127348 6 F px Vector 58 Occ=2.000000D+00 E=-4.575153D-01 MO Center= 4.9D-01, 1.6D-01, 2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.326136 10 C s 326 0.260124 12 F px 101 0.258384 4 C s 330 0.233929 12 F px 43 -0.193125 2 C s 322 0.182116 12 F px 298 -0.179085 11 F py 302 -0.158989 11 F py 362 -0.148533 13 C s 294 -0.124513 11 F py Vector 59 Occ=2.000000D+00 E=-4.568932D-01 MO Center= 2.8D-01, -1.9D-01, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.363406 10 C s 240 0.263689 9 F py 244 0.232782 9 F py 212 -0.207590 8 F pz 216 -0.184289 8 F pz 236 0.183724 9 F py 188 -0.173458 7 C s 208 -0.145069 8 F pz 7 0.128268 1 F px 362 -0.125395 13 C s Vector 60 Occ=2.000000D+00 E=-4.534406D-01 MO Center= 2.1D-01, -3.0D-02, 6.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.180763 14 F px 101 0.178804 4 C s 414 0.176877 15 F py 388 0.161984 14 F px 418 0.157541 15 F py 443 -0.145465 16 F py 66 -0.139946 3 F py 447 -0.133183 16 F py 188 -0.129391 7 C s 380 0.125986 14 F px Vector 61 Occ=2.000000D+00 E=-4.504082D-01 MO Center= -4.0D-01, 1.6D-01, 1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.240612 4 C s 414 0.154221 15 F py 362 -0.148466 13 C s 418 0.138468 15 F py 444 -0.132708 16 F pz 384 0.129113 14 F px 188 -0.128454 7 C s 65 0.126130 3 F px 124 -0.123263 5 F py 448 -0.120104 16 F pz Vector 62 Occ=2.000000D+00 E=-4.470098D-01 MO Center= -1.3D+00, 1.1D+00, -7.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.218251 3 F pz 8 0.207516 1 F py 71 -0.191260 3 F pz 9 -0.190140 1 F pz 12 0.185729 1 F py 13 -0.165269 1 F pz 63 -0.151101 3 F pz 4 0.145447 1 F py 66 -0.142515 3 F py 153 -0.133391 6 F py Vector 63 Occ=2.000000D+00 E=-4.303476D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.190852 10 C s 7 0.158773 1 F px 239 -0.146284 9 F px 11 0.138941 1 F px 123 0.139224 5 F px 101 -0.137382 4 C s 243 -0.136696 9 F px 444 0.123933 16 F pz 127 0.122396 5 F px 65 0.117207 3 F px Vector 64 Occ=2.000000D+00 E=-3.981158D-01 MO Center= 2.8D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172454 10 C pz 328 -0.160678 12 F pz 332 -0.152869 12 F pz 299 -0.151715 11 F pz 303 -0.148596 11 F pz 362 0.143228 13 C s 275 -0.128961 10 C s 357 -0.118502 13 C pz 266 0.117432 10 C pz 65 -0.115780 3 F px Vector 65 Occ=2.000000D+00 E=-3.769207D-01 MO Center= -7.2D-01, 2.3D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191184 4 C s 43 -0.165352 2 C s 181 -0.150557 7 C px 94 0.144378 4 C px 95 -0.137689 4 C py 65 0.123786 3 F px 275 -0.121557 10 C s 7 0.119921 1 F px 99 -0.120476 4 C py 239 0.116588 9 F px Vector 66 Occ=0.000000D+00 E=-1.609237D-02 MO Center= -1.2D+00, 8.8D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.479964 4 C s 43 -2.596229 2 C s 468 1.900112 17 H s 188 -1.855741 7 C s 275 -1.222914 10 C s 102 0.764656 4 C px 362 0.766276 13 C s 189 0.758397 7 C px 45 0.594356 2 C py 467 0.529252 17 H s Vector 67 Occ=0.000000D+00 E=-1.294975D-02 MO Center= -9.6D-02, -2.0D-01, -6.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.134040 2 C s 362 1.875840 13 C s 101 -1.428746 4 C s 188 -1.422145 7 C s 275 -1.042159 10 C s 103 -0.698933 4 C py 278 -0.595966 10 C pz 45 -0.517564 2 C py 184 0.492235 7 C s 365 -0.466719 13 C pz Vector 68 Occ=0.000000D+00 E=-4.316449D-03 MO Center= -2.5D+00, 9.9D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.957793 17 H s 43 -2.608323 2 C s 188 -1.660899 7 C s 101 1.409339 4 C s 44 1.155992 2 C px 362 0.703026 13 C s 39 -0.569070 2 C s 190 -0.552404 7 C py 467 0.530793 17 H s 333 0.413865 12 F s Vector 69 Occ=0.000000D+00 E= 1.159179D-02 MO Center= 4.8D-01, 1.5D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.000652 10 C s 362 -2.947023 13 C s 43 -2.425632 2 C s 358 -1.486095 13 C s 276 -1.336101 10 C px 188 -1.256437 7 C s 277 -0.808145 10 C py 420 0.779632 15 F s 189 -0.694365 7 C px 468 0.593650 17 H s Vector 70 Occ=0.000000D+00 E= 3.064891D-02 MO Center= -5.4D-01, -7.4D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.871856 4 C s 43 -4.643122 2 C s 103 1.907740 4 C py 45 1.320107 2 C py 102 1.306862 4 C px 44 -1.296453 2 C px 362 -1.261662 13 C s 191 1.216687 7 C pz 275 -0.979181 10 C s 184 -0.707844 7 C s Vector 71 Occ=0.000000D+00 E= 3.695217D-02 MO Center= -9.6D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.788962 4 C s 188 -4.969132 7 C s 43 -2.105975 2 C s 362 1.926384 13 C s 45 1.560171 2 C py 103 1.268014 4 C py 190 -1.272504 7 C py 39 1.201058 2 C s 358 1.056971 13 C s 72 -0.979070 3 F s Vector 72 Occ=0.000000D+00 E= 4.070509D-02 MO Center= 6.5D-01, -9.8D-02, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.360947 13 C s 275 6.888994 10 C s 188 4.956201 7 C s 101 -3.703362 4 C s 365 3.126015 13 C pz 278 2.632342 10 C pz 358 1.614337 13 C s 190 1.558045 7 C py 276 -1.306775 10 C px 277 -1.310856 10 C py Vector 73 Occ=0.000000D+00 E= 5.050026D-02 MO Center= 2.3D-01, -1.9D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.482419 10 C s 43 9.078282 2 C s 188 -9.113799 7 C s 101 -5.293578 4 C s 362 -3.849399 13 C s 103 -3.585075 4 C py 191 -3.080867 7 C pz 276 -2.417612 10 C px 45 -2.041391 2 C py 468 -1.613416 17 H s Vector 74 Occ=0.000000D+00 E= 5.206426D-02 MO Center= -8.8D-02, 5.1D-01, 5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.303276 4 C s 275 -5.362466 10 C s 43 -4.692793 2 C s 362 3.012780 13 C s 103 1.703703 4 C py 188 -1.567731 7 C s 363 1.479225 13 C px 277 1.470220 10 C py 276 1.354169 10 C px 468 1.293917 17 H s Vector 75 Occ=0.000000D+00 E= 6.558469D-02 MO Center= 3.2D-01, 3.2D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.423785 10 C s 362 -4.673046 13 C s 276 -2.568479 10 C px 188 -1.611888 7 C s 189 -1.399486 7 C px 43 -1.335717 2 C s 45 1.288377 2 C py 365 1.289905 13 C pz 271 -1.088577 10 C s 102 -1.081783 4 C px Vector 76 Occ=0.000000D+00 E= 6.839629D-02 MO Center= 3.7D-04, -6.1D-01, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.825533 7 C s 101 -18.140569 4 C s 275 -14.212432 10 C s 43 6.988235 2 C s 102 -4.451260 4 C px 362 4.180229 13 C s 276 3.488003 10 C px 190 3.228528 7 C py 191 3.095135 7 C pz 103 -3.002345 4 C py Vector 77 Occ=0.000000D+00 E= 7.234710D-02 MO Center= -3.8D-01, -5.1D-01, -5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.188285 4 C s 188 -7.210855 7 C s 275 6.406324 10 C s 362 -4.308052 13 C s 43 -3.650368 2 C s 104 2.938696 4 C pz 191 -2.597399 7 C pz 103 1.730986 4 C py 102 1.554963 4 C px 277 -1.517801 10 C py Vector 78 Occ=0.000000D+00 E= 7.619705D-02 MO Center= -3.7D-01, 3.2D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.674680 4 C s 43 -14.369330 2 C s 188 -7.415493 7 C s 103 4.161012 4 C py 45 3.235497 2 C py 468 3.005839 17 H s 275 2.209895 10 C s 190 -1.794116 7 C py 364 -1.719061 13 C py 97 -1.590926 4 C s Vector 79 Occ=0.000000D+00 E= 9.013936D-02 MO Center= 1.6D-01, -5.5D-01, 2.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.613154 2 C s 104 1.683349 4 C pz 276 1.633553 10 C px 363 -1.627801 13 C px 101 -1.369820 4 C s 275 -1.360017 10 C s 190 -1.295322 7 C py 364 1.267411 13 C py 102 1.242984 4 C px 46 -1.224466 2 C pz Vector 80 Occ=0.000000D+00 E= 9.639593D-02 MO Center= -1.0D-01, -9.9D-02, -8.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.302792 2 C s 362 3.819430 13 C s 101 -3.125410 4 C s 468 -2.934191 17 H s 188 -2.582540 7 C s 277 -2.441151 10 C py 365 -2.127919 13 C pz 45 -1.887880 2 C py 184 -1.812250 7 C s 39 1.705051 2 C s Vector 81 Occ=0.000000D+00 E= 9.910595D-02 MO Center= -2.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.574525 10 C s 43 -3.827835 2 C s 277 -3.550016 10 C py 362 -3.385622 13 C s 191 -2.669583 7 C pz 102 -2.652267 4 C px 45 2.330305 2 C py 101 2.289001 4 C s 189 -1.997788 7 C px 104 1.816771 4 C pz Vector 82 Occ=0.000000D+00 E= 1.037688D-01 MO Center= -5.2D-01, 4.2D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.084745 4 C s 275 -9.363674 10 C s 102 5.149147 4 C px 44 -4.608786 2 C px 468 -3.422697 17 H s 276 3.230487 10 C px 278 2.574289 10 C pz 277 2.283859 10 C py 159 -1.456689 6 F s 190 1.428273 7 C py Vector 83 Occ=0.000000D+00 E= 1.060271D-01 MO Center= -1.3D+00, 1.5D-01, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.151339 4 C s 188 -12.913907 7 C s 43 -10.642020 2 C s 468 5.220924 17 H s 102 3.881186 4 C px 189 3.820196 7 C px 275 -2.456124 10 C s 362 1.975493 13 C s 104 -1.922942 4 C pz 278 1.825121 10 C pz Vector 84 Occ=0.000000D+00 E= 1.101149D-01 MO Center= -4.3D-01, 5.0D-02, 2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.934855 10 C s 362 -12.249219 13 C s 188 -6.964714 7 C s 468 -4.112416 17 H s 365 3.977374 13 C pz 104 -3.173806 4 C pz 101 2.349743 4 C s 271 2.073721 10 C s 102 -2.027805 4 C px 276 -2.005019 10 C px Vector 85 Occ=0.000000D+00 E= 1.164119D-01 MO Center= -7.2D-01, 3.7D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.725756 10 C s 43 4.520523 2 C s 278 2.248601 10 C pz 101 -2.089905 4 C s 277 1.720957 10 C py 46 1.682753 2 C pz 276 1.626029 10 C px 45 -1.497104 2 C py 188 1.352542 7 C s 364 -1.313326 13 C py Vector 86 Occ=0.000000D+00 E= 1.180629D-01 MO Center= -1.1D+00, 5.0D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.263282 4 C s 43 -10.183709 2 C s 103 4.559910 4 C py 468 -4.558358 17 H s 45 4.476879 2 C py 102 -3.904454 4 C px 44 -3.334763 2 C px 362 2.729734 13 C s 46 -1.766993 2 C pz 365 -1.434510 13 C pz Vector 87 Occ=0.000000D+00 E= 1.291487D-01 MO Center= 2.3D-01, 1.1D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.613616 10 C s 188 -22.042401 7 C s 362 -22.020177 13 C s 101 18.925623 4 C s 43 -12.452604 2 C s 191 -7.094797 7 C pz 278 6.422052 10 C pz 365 5.016179 13 C pz 276 -4.822062 10 C px 190 -4.610333 7 C py Vector 88 Occ=0.000000D+00 E= 1.408540D-01 MO Center= 5.0D-01, -1.3D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.250659 4 C s 188 -18.440101 7 C s 189 14.284536 7 C px 275 -6.940877 10 C s 102 6.853053 4 C px 43 -4.060623 2 C s 276 -4.031599 10 C px 278 3.990573 10 C pz 103 -3.249177 4 C py 44 -3.102416 2 C px Vector 89 Occ=0.000000D+00 E= 1.503162D-01 MO Center= -8.8D-02, -1.3D-01, -7.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.727812 7 C s 275 -40.204375 10 C s 101 -16.514783 4 C s 278 11.090931 10 C pz 102 -10.468358 4 C px 191 9.863343 7 C pz 43 -9.189703 2 C s 276 8.369307 10 C px 190 6.362041 7 C py 104 -5.331417 4 C pz Vector 90 Occ=0.000000D+00 E= 1.572533D-01 MO Center= 3.2D-01, -5.6D-03, -5.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 25.050245 13 C s 43 -18.392198 2 C s 278 -13.417028 10 C pz 189 -9.863254 7 C px 103 8.837622 4 C py 275 -8.553951 10 C s 102 -7.998314 4 C px 190 -6.078509 7 C py 365 -5.697947 13 C pz 45 4.775422 2 C py Vector 91 Occ=0.000000D+00 E= 1.595877D-01 MO Center= 6.1D-01, -2.1D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.209051 4 C s 275 -37.716395 10 C s 362 14.208769 13 C s 188 -13.782083 7 C s 189 12.984089 7 C px 102 7.880009 4 C px 277 7.662231 10 C py 191 7.543190 7 C pz 190 -4.588011 7 C py 276 4.487518 10 C px Vector 92 Occ=0.000000D+00 E= 1.652025D-01 MO Center= 3.4D-01, 4.7D-02, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.852969 2 C s 188 15.601644 7 C s 275 -13.496595 10 C s 362 -12.164982 13 C s 278 11.471784 10 C pz 101 -8.495636 4 C s 189 7.927339 7 C px 103 -7.825782 4 C py 191 6.183292 7 C pz 102 5.667955 4 C px Vector 93 Occ=0.000000D+00 E= 1.712901D-01 MO Center= -5.0D-01, -2.7D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.261400 2 C s 188 -30.132219 7 C s 101 -20.709504 4 C s 362 12.498285 13 C s 103 -12.112495 4 C py 191 -6.889232 7 C pz 45 -6.667467 2 C py 102 4.622145 4 C px 189 4.536371 7 C px 365 -3.812579 13 C pz Vector 94 Occ=0.000000D+00 E= 1.807512D-01 MO Center= 2.6D-01, -2.4D-01, 6.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.159485 7 C s 101 17.143790 4 C s 362 11.983770 13 C s 43 -7.679433 2 C s 278 -5.919411 10 C pz 103 3.625451 4 C py 365 -2.991659 13 C pz 190 -2.869909 7 C py 271 -1.809383 10 C s 276 -1.624610 10 C px Vector 95 Occ=0.000000D+00 E= 1.863990D-01 MO Center= -5.8D-01, 7.2D-01, -5.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.047380 2 C s 275 -8.618325 10 C s 362 -8.592670 13 C s 189 8.428821 7 C px 102 7.433443 4 C px 278 6.325113 10 C pz 103 -5.527478 4 C py 45 -4.176603 2 C py 191 4.034559 7 C pz 44 3.773165 2 C px Vector 96 Occ=0.000000D+00 E= 1.889034D-01 MO Center= 2.8D-02, -1.6D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.063671 10 C s 362 -31.447825 13 C s 188 -29.814215 7 C s 101 27.961463 4 C s 365 7.863199 13 C pz 276 -7.641127 10 C px 102 6.428467 4 C px 43 -6.022275 2 C s 278 5.263964 10 C pz 189 4.159875 7 C px Vector 97 Occ=0.000000D+00 E= 1.999254D-01 MO Center= -1.6D+00, 4.4D-01, -1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.504052 4 C s 43 -29.727835 2 C s 188 -22.472110 7 C s 362 10.945880 13 C s 275 -9.644825 10 C s 103 8.773953 4 C py 45 6.431349 2 C py 102 5.518905 4 C px 278 -4.904552 10 C pz 97 -3.536103 4 C s Vector 98 Occ=0.000000D+00 E= 2.092554D-01 MO Center= -4.7D-01, 1.5D-01, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.989943 4 C s 188 -16.866657 7 C s 43 -11.053891 2 C s 362 -7.394809 13 C s 102 6.115668 4 C px 189 6.018745 7 C px 275 5.400107 10 C s 468 4.334580 17 H s 39 -4.108840 2 C s 467 3.160428 17 H s Vector 99 Occ=0.000000D+00 E= 2.157818D-01 MO Center= 2.4D-01, -1.8D-01, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 29.062454 10 C s 362 -18.156872 13 C s 43 17.030049 2 C s 101 -14.704135 4 C s 188 -10.151764 7 C s 103 -6.231308 4 C py 276 -4.577440 10 C px 278 4.556375 10 C pz 365 3.969004 13 C pz 45 -3.403622 2 C py Vector 100 Occ=0.000000D+00 E= 2.214571D-01 MO Center= -4.3D-01, 5.6D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.242585 4 C s 275 4.136605 10 C s 188 -3.615072 7 C s 362 -3.565327 13 C s 43 3.208514 2 C s 271 -3.098535 10 C s 189 2.465796 7 C px 102 2.129261 4 C px 278 1.673995 10 C pz 39 1.660953 2 C s Vector 101 Occ=0.000000D+00 E= 2.311584D-01 MO Center= 5.3D-01, -9.8D-02, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.039415 7 C s 275 -26.475995 10 C s 101 -13.407995 4 C s 191 6.518779 7 C pz 43 4.478153 2 C s 278 4.259175 10 C pz 362 3.915501 13 C s 277 3.633395 10 C py 271 -3.271175 10 C s 190 2.985148 7 C py Vector 102 Occ=0.000000D+00 E= 2.347845D-01 MO Center= -2.1D-01, 6.5D-02, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.460770 4 C s 188 -25.478700 7 C s 43 -14.389253 2 C s 275 9.113755 10 C s 102 4.948231 4 C px 189 4.841372 7 C px 45 3.308275 2 C py 184 3.083578 7 C s 103 2.764630 4 C py 190 -2.773037 7 C py Vector 103 Occ=0.000000D+00 E= 2.391717D-01 MO Center= -4.4D-01, -7.0D-03, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.076273 7 C s 275 13.605371 10 C s 362 -11.085653 13 C s 101 -9.863103 4 C s 97 -6.493085 4 C s 189 -6.165247 7 C px 43 -5.597365 2 C s 39 4.941874 2 C s 102 -4.171844 4 C px 365 3.102060 13 C pz Vector 104 Occ=0.000000D+00 E= 2.459088D-01 MO Center= 3.2D-01, 8.1D-02, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.936020 10 C s 362 -10.327818 13 C s 358 9.919688 13 C s 43 -7.451368 2 C s 101 6.819682 4 C s 188 6.709749 7 C s 278 3.964905 10 C pz 449 -3.402403 16 F s 365 3.176429 13 C pz 420 -2.932229 15 F s Vector 105 Occ=0.000000D+00 E= 2.496730D-01 MO Center= -1.6D-01, 3.7D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.494053 4 C s 275 -20.541062 10 C s 43 -12.635262 2 C s 189 6.569642 7 C px 191 4.875359 7 C pz 277 4.395656 10 C py 362 4.119132 13 C s 103 3.804257 4 C py 102 3.558110 4 C px 97 -3.176428 4 C s Vector 106 Occ=0.000000D+00 E= 2.524987D-01 MO Center= 8.7D-02, -1.1D-01, 3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.836743 10 C s 188 -6.833563 7 C s 43 6.299634 2 C s 101 -5.264690 4 C s 276 -2.684367 10 C px 362 -2.486957 13 C s 97 2.158643 4 C s 103 -1.920360 4 C py 130 -1.753417 5 F s 45 -1.538434 2 C py Vector 107 Occ=0.000000D+00 E= 2.650141D-01 MO Center= 2.7D-03, -4.1D-01, -3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.111599 4 C s 188 -11.855725 7 C s 43 -8.721339 2 C s 358 6.373464 13 C s 184 -4.829468 7 C s 102 3.352580 4 C px 189 3.335660 7 C px 97 -2.561689 4 C s 246 2.404358 9 F s 391 -2.022482 14 F s Vector 108 Occ=0.000000D+00 E= 2.708406D-01 MO Center= 5.1D-01, -4.2D-01, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.610917 4 C s 188 -19.539964 7 C s 275 16.423744 10 C s 43 -15.474786 2 C s 362 -9.853627 13 C s 184 6.676298 7 C s 102 3.876547 4 C px 189 3.849794 7 C px 103 3.661572 4 C py 45 3.355945 2 C py Vector 109 Occ=0.000000D+00 E= 2.742218D-01 MO Center= 6.3D-01, 6.9D-01, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.650550 7 C s 275 -13.828191 10 C s 101 -8.131875 4 C s 271 6.573399 10 C s 362 5.137201 13 C s 43 4.152828 2 C s 39 -3.458494 2 C s 276 3.214971 10 C px 97 -2.621959 4 C s 304 -2.546772 11 F s Vector 110 Occ=0.000000D+00 E= 2.810144D-01 MO Center= -6.9D-02, -5.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.534159 10 C s 362 -17.217194 13 C s 101 -14.809169 4 C s 189 -5.543027 7 C px 365 5.036666 13 C pz 191 -4.953522 7 C pz 276 -4.463303 10 C px 277 -4.048706 10 C py 43 3.956465 2 C s 358 3.794074 13 C s Vector 111 Occ=0.000000D+00 E= 2.917241D-01 MO Center= 7.9D-03, 3.3D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.412131 7 C s 101 22.427233 4 C s 275 -10.796199 10 C s 189 8.655585 7 C px 39 -8.351534 2 C s 102 6.859169 4 C px 271 -5.018361 10 C s 468 5.021618 17 H s 44 4.509674 2 C px 304 3.584358 11 F s Vector 112 Occ=0.000000D+00 E= 3.025171D-01 MO Center= -3.7D-01, -3.3D-01, -8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.439520 7 C s 101 -17.043565 4 C s 275 -13.632541 10 C s 102 -4.837478 4 C px 191 4.726335 7 C pz 276 3.770799 10 C px 278 3.781857 10 C pz 190 3.520614 7 C py 103 -3.310023 4 C py 362 -2.927738 13 C s Vector 113 Occ=0.000000D+00 E= 3.100231D-01 MO Center= 1.8D-01, -3.8D-01, 6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.724317 7 C s 275 -18.826579 10 C s 101 13.221924 4 C s 43 -9.195137 2 C s 191 6.845187 7 C pz 97 6.552482 4 C s 278 5.595487 10 C pz 362 -5.198092 13 C s 159 -3.601171 6 F s 184 -3.433435 7 C s Vector 114 Occ=0.000000D+00 E= 3.133591D-01 MO Center= 3.0D-04, -4.7D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.043227 7 C s 275 -12.213258 10 C s 191 3.995988 7 C pz 43 -3.816597 2 C s 358 -3.276595 13 C s 190 3.209402 7 C py 276 2.618198 10 C px 184 2.593148 7 C s 103 2.560460 4 C py 246 -2.332898 9 F s Vector 115 Occ=0.000000D+00 E= 3.172940D-01 MO Center= 2.6D-01, 4.3D-01, -8.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.299857 10 C s 101 -4.549763 4 C s 184 4.003399 7 C s 276 -2.679383 10 C px 39 -2.493478 2 C s 358 2.324492 13 C s 104 -2.167927 4 C pz 102 -2.089912 4 C px 72 1.985391 3 F s 43 -1.822772 2 C s Vector 116 Occ=0.000000D+00 E= 3.214094D-01 MO Center= 8.3D-01, 2.5D-01, 8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.409482 10 C s 101 -8.493504 4 C s 188 4.740780 7 C s 276 -4.005519 10 C px 362 -3.846726 13 C s 189 -2.975361 7 C px 184 -2.866992 7 C s 391 -2.761850 14 F s 39 -2.520411 2 C s 333 -2.333877 12 F s Vector 117 Occ=0.000000D+00 E= 3.270856D-01 MO Center= 5.3D-01, 3.2D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.204533 10 C s 358 -3.460110 13 C s 44 2.898563 2 C px 188 -2.190498 7 C s 39 -2.163633 2 C s 101 -2.173616 4 C s 468 2.117179 17 H s 184 -1.944195 7 C s 190 -1.892594 7 C py 363 1.758716 13 C px Vector 118 Occ=0.000000D+00 E= 3.305287D-01 MO Center= 3.3D-01, -4.8D-01, 9.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.867936 4 C s 43 -4.331121 2 C s 362 -4.334950 13 C s 188 3.612293 7 C s 278 2.908723 10 C pz 102 2.390687 4 C px 275 -2.075011 10 C s 97 -1.857087 4 C s 39 -1.631575 2 C s 358 1.613415 13 C s Vector 119 Occ=0.000000D+00 E= 3.345502D-01 MO Center= 4.8D-01, 1.8D-01, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.811779 4 C s 362 -8.485586 13 C s 278 6.551941 10 C pz 102 3.835999 4 C px 43 -3.624407 2 C s 97 3.274501 4 C s 189 3.087560 7 C px 271 -2.481519 10 C s 159 -2.392324 6 F s 191 2.211758 7 C pz Vector 120 Occ=0.000000D+00 E= 3.397584D-01 MO Center= -2.9D-01, -1.6D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.492316 10 C s 362 -13.887238 13 C s 101 -5.805405 4 C s 188 5.384695 7 C s 102 -4.019808 4 C px 278 3.381554 10 C pz 277 -3.296813 10 C py 365 2.824019 13 C pz 276 -2.518584 10 C px 304 -2.323842 11 F s Vector 121 Occ=0.000000D+00 E= 3.519582D-01 MO Center= -6.3D-01, -3.5D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.008334 2 C s 101 -10.559800 4 C s 275 -4.628588 10 C s 102 3.457464 4 C px 103 -3.472930 4 C py 39 2.860992 2 C s 188 2.762610 7 C s 104 2.563526 4 C pz 45 -2.392547 2 C py 276 2.246708 10 C px Vector 122 Occ=0.000000D+00 E= 3.549438D-01 MO Center= -1.6D-01, 3.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.551535 13 C s 101 -3.225411 4 C s 97 3.055961 4 C s 278 -2.287061 10 C pz 44 -2.163185 2 C px 14 2.142898 1 F s 468 -1.924218 17 H s 43 1.653312 2 C s 191 1.634653 7 C pz 73 1.413462 3 F px Vector 123 Occ=0.000000D+00 E= 3.557629D-01 MO Center= -3.5D-01, 7.6D-01, -8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.469862 10 C s 102 -3.338872 4 C px 43 3.066502 2 C s 101 -2.796682 4 C s 72 -2.157377 3 F s 191 -1.983719 7 C pz 190 1.902579 7 C py 217 1.889518 8 F s 188 1.657227 7 C s 39 1.522235 2 C s Vector 124 Occ=0.000000D+00 E= 3.630338D-01 MO Center= 1.0D-01, -4.4D-01, 1.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.402449 7 C pz 189 4.142172 7 C px 43 4.067660 2 C s 101 -3.695844 4 C s 362 -2.444287 13 C s 104 -2.348259 4 C pz 130 2.252974 5 F s 103 -2.217474 4 C py 333 -2.057250 12 F s 188 1.685904 7 C s Vector 125 Occ=0.000000D+00 E= 3.672400D-01 MO Center= 1.7D-02, -6.2D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.579377 10 C s 188 -6.146297 7 C s 101 5.383807 4 C s 190 -3.853690 7 C py 362 -3.588422 13 C s 102 -3.511043 4 C px 278 3.232042 10 C pz 43 -3.209324 2 C s 39 2.657056 2 C s 103 2.525129 4 C py Vector 126 Occ=0.000000D+00 E= 3.722573D-01 MO Center= 4.8D-02, 5.7D-02, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.962218 4 C s 43 9.871178 2 C s 97 -4.970888 4 C s 103 -4.876183 4 C py 39 4.623448 2 C s 277 -4.514823 10 C py 278 -3.494194 10 C pz 190 3.105663 7 C py 364 3.105316 13 C py 358 -2.425084 13 C s Vector 127 Occ=0.000000D+00 E= 3.735449D-01 MO Center= -1.1D+00, 6.9D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.246216 2 C s 362 -8.928138 13 C s 275 5.053983 10 C s 468 -4.586551 17 H s 97 3.403958 4 C s 365 2.584745 13 C pz 184 -2.468678 7 C s 44 -2.279396 2 C px 358 2.269975 13 C s 14 -2.198256 1 F s Vector 128 Occ=0.000000D+00 E= 3.841328D-01 MO Center= 3.6D-02, 1.8D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.036085 10 C s 362 -6.989416 13 C s 276 -5.888654 10 C px 43 -5.566539 2 C s 104 5.086983 4 C pz 184 -4.563104 7 C s 101 4.136191 4 C s 191 -3.189321 7 C pz 271 3.047118 10 C s 189 2.702001 7 C px Vector 129 Occ=0.000000D+00 E= 3.864325D-01 MO Center= -1.3D-01, 1.4D-01, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.544936 2 C s 101 -6.347147 4 C s 189 5.678388 7 C px 104 -4.998055 4 C pz 103 -4.330047 4 C py 188 4.211664 7 C s 278 4.173870 10 C pz 39 4.068169 2 C s 191 3.388021 7 C pz 190 3.289692 7 C py Vector 130 Occ=0.000000D+00 E= 3.938810D-01 MO Center= -4.1D-01, 5.2D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.845453 4 C s 43 -21.150689 2 C s 275 -8.786757 10 C s 362 -6.435130 13 C s 188 5.616654 7 C s 191 3.719880 7 C pz 420 3.601286 15 F s 45 3.554000 2 C py 189 3.558454 7 C px 271 3.261224 10 C s Vector 131 Occ=0.000000D+00 E= 4.062641D-01 MO Center= 1.4D-01, -4.1D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.134620 7 C s 43 -17.070878 2 C s 189 -12.105762 7 C px 103 8.777737 4 C py 101 -7.833502 4 C s 362 -7.523877 13 C s 102 -7.467321 4 C px 275 7.481448 10 C s 278 -4.212181 10 C pz 190 -3.863206 7 C py Vector 132 Occ=0.000000D+00 E= 4.088085D-01 MO Center= -6.8D-02, -7.2D-02, -6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.427858 7 C s 275 -22.694891 10 C s 278 11.594854 10 C pz 190 7.963927 7 C py 191 7.550711 7 C pz 362 -6.701354 13 C s 189 5.306037 7 C px 104 -4.391733 4 C pz 101 -3.988171 4 C s 246 -3.293401 9 F s Vector 133 Occ=0.000000D+00 E= 4.138010D-01 MO Center= -8.6D-02, 2.1D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.079022 7 C s 275 -30.134229 10 C s 101 -14.449748 4 C s 362 13.041980 13 C s 43 12.478453 2 C s 191 7.320693 7 C pz 276 4.124117 10 C px 271 -3.840855 10 C s 72 -3.668762 3 F s 277 3.429209 10 C py Vector 134 Occ=0.000000D+00 E= 4.175278D-01 MO Center= 2.5D-01, 1.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.031987 4 C s 188 -33.549742 7 C s 43 -17.331952 2 C s 362 11.204001 13 C s 275 -10.127112 10 C s 189 8.930283 7 C px 102 6.683000 4 C px 103 6.112557 4 C py 278 -5.375668 10 C pz 190 -4.497759 7 C py Vector 135 Occ=0.000000D+00 E= 4.240193D-01 MO Center= 3.4D-01, -3.1D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.613196 7 C s 101 -20.184589 4 C s 275 -14.953807 10 C s 43 9.041274 2 C s 271 6.776346 10 C s 190 5.693037 7 C py 103 -4.437393 4 C py 304 -3.942444 11 F s 358 -3.702015 13 C s 184 -3.481048 7 C s Vector 136 Occ=0.000000D+00 E= 4.282172D-01 MO Center= 3.2D-01, -2.9D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.218779 7 C s 101 -22.109389 4 C s 275 -21.121867 10 C s 276 5.773931 10 C px 278 5.383505 10 C pz 102 -5.152970 4 C px 97 4.607320 4 C s 43 4.516370 2 C s 449 4.358136 16 F s 358 -3.854005 13 C s Vector 137 Occ=0.000000D+00 E= 4.413121D-01 MO Center= 2.1D-01, -6.4D-02, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 47.650165 10 C s 362 -31.238102 13 C s 188 -31.033946 7 C s 43 21.201568 2 C s 103 -9.795234 4 C py 101 -9.132321 4 C s 276 -7.833630 10 C px 102 7.461494 4 C px 365 6.757328 13 C pz 278 6.523869 10 C pz Vector 138 Occ=0.000000D+00 E= 4.424759D-01 MO Center= -2.7D-01, -6.7D-01, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 46.569524 7 C s 101 -40.230943 4 C s 275 -27.707905 10 C s 362 22.319174 13 C s 102 -10.263942 4 C px 189 -9.806421 7 C px 184 -7.103161 7 C s 97 5.959705 4 C s 365 -5.608209 13 C pz 278 -5.241377 10 C pz Vector 139 Occ=0.000000D+00 E= 4.528709D-01 MO Center= 3.2D-01, 3.7D-02, 8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.714101 10 C s 188 -24.811850 7 C s 362 -19.919826 13 C s 101 -14.350319 4 C s 43 9.840746 2 C s 191 -8.506311 7 C pz 276 -6.108908 10 C px 277 -5.272109 10 C py 189 -4.709026 7 C px 365 4.458077 13 C pz Vector 140 Occ=0.000000D+00 E= 4.605096D-01 MO Center= 3.5D-01, 2.6D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.602621 10 C s 188 -27.747185 7 C s 43 -13.282074 2 C s 191 -10.757293 7 C pz 189 -10.363755 7 C px 278 -7.772909 10 C pz 276 -7.128886 10 C px 102 -5.778490 4 C px 277 -5.428768 10 C py 362 -4.375943 13 C s Vector 141 Occ=0.000000D+00 E= 4.680630D-01 MO Center= -5.5D-02, -1.7D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.958595 10 C s 188 -27.408808 7 C s 101 25.456982 4 C s 362 -20.396948 13 C s 43 -11.436917 2 C s 184 -10.217988 7 C s 276 -7.047565 10 C px 333 -4.785028 12 F s 365 4.747835 13 C pz 102 4.280114 4 C px Vector 142 Occ=0.000000D+00 E= 4.803984D-01 MO Center= -2.5D-01, -1.4D-01, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.025153 7 C s 101 -27.706073 4 C s 275 12.711362 10 C s 362 -12.436241 13 C s 97 -11.596375 4 C s 184 11.641716 7 C s 102 -7.660493 4 C px 246 -6.882328 9 F s 189 -6.696087 7 C px 278 4.944533 10 C pz Vector 143 Occ=0.000000D+00 E= 4.849260D-01 MO Center= 5.4D-01, -1.2D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.521212 4 C s 362 18.720503 13 C s 188 -17.451420 7 C s 275 -12.777168 10 C s 43 -12.670155 2 C s 278 -8.168880 10 C pz 103 5.437841 4 C py 190 -5.431323 7 C py 184 -4.627472 7 C s 217 4.110194 8 F s Vector 144 Occ=0.000000D+00 E= 5.013303D-01 MO Center= -2.4D-01, 1.4D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.495239 4 C s 43 -33.591012 2 C s 275 21.953058 10 C s 362 -19.516090 13 C s 103 9.273558 4 C py 39 -8.573857 2 C s 184 -8.262956 7 C s 188 -7.848058 7 C s 45 6.582052 2 C py 130 -5.703624 5 F s Vector 145 Occ=0.000000D+00 E= 5.073694D-01 MO Center= -3.6D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.291187 10 C s 188 -17.092853 7 C s 101 16.302934 4 C s 362 -13.949124 13 C s 97 9.415669 4 C s 333 -6.659131 12 F s 43 -5.765407 2 C s 130 -5.589330 5 F s 276 -5.136427 10 C px 277 -4.459577 10 C py Vector 146 Occ=0.000000D+00 E= 5.207255D-01 MO Center= 3.4D-01, -1.8D-01, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.987168 7 C s 362 -18.798046 13 C s 101 -16.875073 4 C s 271 -16.423791 10 C s 278 7.302864 10 C pz 97 -7.153040 4 C s 217 -6.943765 8 F s 189 -6.437695 7 C px 190 6.449771 7 C py 102 -6.377387 4 C px Vector 147 Occ=0.000000D+00 E= 5.322631D-01 MO Center= 8.8D-02, 6.4D-02, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.469277 4 C s 271 15.800511 10 C s 184 -9.703857 7 C s 275 -9.422217 10 C s 43 -8.226635 2 C s 39 -6.554273 2 C s 358 -5.954171 13 C s 103 4.684205 4 C py 333 -4.636608 12 F s 130 -4.251355 5 F s Vector 148 Occ=0.000000D+00 E= 5.498566D-01 MO Center= -1.1D+00, 2.6D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.742437 4 C s 43 -35.650715 2 C s 275 -18.812584 10 C s 358 11.899952 13 C s 39 -10.315491 2 C s 103 10.012150 4 C py 45 6.797866 2 C py 189 6.217277 7 C px 188 -6.134990 7 C s 191 5.293167 7 C pz Vector 149 Occ=0.000000D+00 E= 5.646568D-01 MO Center= -6.8D-01, 4.8D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.314548 7 C s 358 -9.186255 13 C s 97 7.846819 4 C s 101 7.373293 4 C s 274 6.521298 10 C pz 43 -4.527494 2 C s 39 -4.289608 2 C s 42 3.866226 2 C pz 14 -3.150307 1 F s 361 3.004492 13 C pz Vector 150 Occ=0.000000D+00 E= 5.695706D-01 MO Center= -7.1D-01, 5.1D-01, -3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.399051 10 C s 188 -11.372980 7 C s 358 -9.961266 13 C s 362 -8.945727 13 C s 97 5.753044 4 C s 101 5.258799 4 C s 449 4.192643 16 F s 271 4.095802 10 C s 39 4.050926 2 C s 467 3.695728 17 H s Vector 151 Occ=0.000000D+00 E= 5.905477D-01 MO Center= -1.1D+00, 1.4D-01, -7.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.961599 4 C s 43 -11.555927 2 C s 39 8.090877 2 C s 97 -6.704987 4 C s 358 -4.665450 13 C s 188 -4.442187 7 C s 275 -4.457227 10 C s 98 3.744045 4 C px 184 -3.721770 7 C s 102 3.382024 4 C px Vector 152 Occ=0.000000D+00 E= 6.128991D-01 MO Center= -9.9D-01, 6.2D-01, -8.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.225850 7 C s 184 -15.685820 7 C s 362 -9.893085 13 C s 275 9.216730 10 C s 39 -8.877373 2 C s 43 -8.197307 2 C s 271 6.945797 10 C s 101 -5.250667 4 C s 98 5.174546 4 C px 41 -4.974109 2 C py Vector 153 Occ=0.000000D+00 E= 6.265158D-01 MO Center= -5.5D-02, -9.3D-02, 3.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.222784 4 C s 358 -8.588730 13 C s 271 -7.368998 10 C s 184 -6.975367 7 C s 275 -6.645461 10 C s 43 6.183899 2 C s 391 5.277878 14 F s 93 -4.898553 4 C s 39 4.614225 2 C s 185 4.556569 7 C px Vector 154 Occ=0.000000D+00 E= 6.317067D-01 MO Center= -2.4D-01, 2.3D-01, 4.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -16.492600 10 C s 188 15.219818 7 C s 275 -14.688815 10 C s 184 12.001724 7 C s 101 -7.014197 4 C s 97 -6.731077 4 C s 358 -6.498463 13 C s 449 4.906989 16 F s 361 -4.436678 13 C pz 14 4.008343 1 F s Vector 155 Occ=0.000000D+00 E= 6.407775D-01 MO Center= 3.2D-01, -4.2D-01, 9.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.532666 13 C s 39 8.476744 2 C s 101 -6.325773 4 C s 354 -4.964345 13 C s 420 -4.587342 15 F s 99 -4.372488 4 C py 41 -3.564367 2 C py 43 3.395016 2 C s 273 2.967256 10 C py 98 2.950936 4 C px Vector 156 Occ=0.000000D+00 E= 6.469402D-01 MO Center= 3.4D-01, -1.2D-01, 1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.009763 13 C s 97 12.218660 4 C s 275 11.567558 10 C s 101 -10.513788 4 C s 184 -10.434736 7 C s 362 -6.316680 13 C s 274 -5.954543 10 C pz 271 -5.700260 10 C s 185 -5.408660 7 C px 391 -4.859717 14 F s Vector 157 Occ=0.000000D+00 E= 6.588207D-01 MO Center= -5.3D-02, -4.4D-01, -2.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.953009 7 C s 188 8.711391 7 C s 130 -4.322627 5 F s 180 -4.160599 7 C s 246 -4.036804 9 F s 361 -3.943911 13 C pz 189 -3.831161 7 C px 72 3.738677 3 F s 271 -3.547442 10 C s 362 -3.554113 13 C s Vector 158 Occ=0.000000D+00 E= 6.715639D-01 MO Center= 5.1D-01, -1.9D-01, -1.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.853480 7 C s 275 15.016435 10 C s 188 -14.635170 7 C s 358 11.676370 13 C s 101 11.389294 4 C s 43 -6.844128 2 C s 271 -6.612440 10 C s 362 -6.341266 13 C s 246 -6.058075 9 F s 180 -5.291884 7 C s Vector 159 Occ=0.000000D+00 E= 6.768879D-01 MO Center= -4.4D-01, 4.1D-01, -5.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.401571 10 C s 39 15.261943 2 C s 101 -11.496208 4 C s 97 -10.397435 4 C s 14 -5.980080 1 F s 43 5.934051 2 C s 358 -5.320004 13 C s 304 -5.013568 11 F s 159 4.867221 6 F s 267 -4.720343 10 C s Vector 160 Occ=0.000000D+00 E= 6.888428D-01 MO Center= -1.2D-01, 4.2D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.415715 2 C s 101 13.804416 4 C s 275 13.289724 10 C s 358 11.245157 13 C s 362 -10.627928 13 C s 43 -8.201419 2 C s 184 7.453905 7 C s 72 -6.650801 3 F s 188 5.127090 7 C s 304 -5.149355 11 F s Vector 161 Occ=0.000000D+00 E= 6.963820D-01 MO Center= -5.9D-02, -2.2D-01, -4.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.875501 7 C s 97 22.690073 4 C s 271 21.521242 10 C s 184 -12.564843 7 C s 101 -12.360890 4 C s 39 -11.355858 2 C s 358 -10.524797 13 C s 362 -7.293848 13 C s 304 -7.237333 11 F s 333 -7.077006 12 F s Vector 162 Occ=0.000000D+00 E= 7.137712D-01 MO Center= -6.0D-02, 1.6D-01, 8.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.857407 4 C s 358 -19.549911 13 C s 271 13.698031 10 C s 43 -12.074261 2 C s 275 -9.112807 10 C s 159 -5.746754 6 F s 97 5.686029 4 C s 420 5.458738 15 F s 103 5.107712 4 C py 354 4.650995 13 C s Vector 163 Occ=0.000000D+00 E= 7.292386D-01 MO Center= 3.3D-01, -1.1D-01, -5.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.466024 10 C s 97 14.011822 4 C s 271 -13.512123 10 C s 188 -11.668693 7 C s 362 -10.215105 13 C s 39 -7.437609 2 C s 333 5.950329 12 F s 184 5.660269 7 C s 217 -4.289877 8 F s 276 -4.066930 10 C px Vector 164 Occ=0.000000D+00 E= 7.516014D-01 MO Center= 3.3D-01, -2.4D-01, 6.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.056862 7 C s 275 -22.988265 10 C s 101 -12.754171 4 C s 39 10.056042 2 C s 184 -9.391667 7 C s 97 8.573269 4 C s 43 7.938629 2 C s 271 -7.790663 10 C s 360 5.378968 13 C py 391 5.063569 14 F s Vector 165 Occ=0.000000D+00 E= 7.720638D-01 MO Center= -1.4D-01, -9.2D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.694998 7 C s 39 -16.556488 2 C s 101 13.101429 4 C s 275 11.738120 10 C s 358 -11.359295 13 C s 188 -11.105157 7 C s 43 -6.500105 2 C s 180 -5.480595 7 C s 217 -5.406819 8 F s 362 -4.924602 13 C s Vector 166 Occ=0.000000D+00 E= 7.851223D-01 MO Center= -9.8D-01, 5.3D-01, -5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.234122 13 C s 39 -12.042876 2 C s 275 -9.610549 10 C s 188 8.912850 7 C s 271 -7.805441 10 C s 97 6.586776 4 C s 14 6.213782 1 F s 362 5.092750 13 C s 184 4.523144 7 C s 130 -4.419038 5 F s Vector 167 Occ=0.000000D+00 E= 7.999088D-01 MO Center= -2.1D-01, 7.7D-02, -5.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 27.252442 4 C s 271 -22.563223 10 C s 358 21.244816 13 C s 39 -19.889689 2 C s 275 7.874203 10 C s 184 -7.807705 7 C s 93 -5.785361 4 C s 267 4.943257 10 C s 99 4.465412 4 C py 185 4.327078 7 C px Vector 168 Occ=0.000000D+00 E= 8.040046D-01 MO Center= 5.5D-01, -5.3D-02, 7.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.482729 2 C s 184 7.703074 7 C s 275 6.345792 10 C s 449 5.158176 16 F s 359 4.725696 13 C px 273 4.264755 10 C py 43 4.225653 2 C s 14 -4.175023 1 F s 188 -4.092195 7 C s 101 -3.958464 4 C s Vector 169 Occ=0.000000D+00 E= 8.184453D-01 MO Center= -1.1D-01, -2.3D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.592851 7 C s 271 -18.917096 10 C s 101 -12.245601 4 C s 39 -10.692094 2 C s 97 -9.159849 4 C s 43 8.981192 2 C s 180 -5.305750 7 C s 187 4.980906 7 C pz 159 4.763620 6 F s 99 4.359639 4 C py Vector 170 Occ=0.000000D+00 E= 8.922587D-01 MO Center= -3.5D-01, 1.3D-01, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.149298 4 C s 275 -5.415909 10 C s 188 -4.172512 7 C s 185 -4.049667 7 C px 130 -3.274072 5 F s 189 3.110339 7 C px 98 -3.054141 4 C px 102 2.910814 4 C px 186 -2.585071 7 C py 333 2.590382 12 F s Vector 171 Occ=0.000000D+00 E= 9.185793D-01 MO Center= -2.8D-01, 1.0D-01, -9.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.203174 10 C s 97 10.535465 4 C s 186 7.356968 7 C py 100 5.753141 4 C pz 39 -5.469085 2 C s 130 -4.715635 5 F s 246 -4.458632 9 F s 273 -4.315470 10 C py 101 3.890835 4 C s 217 3.890588 8 F s Vector 172 Occ=0.000000D+00 E= 9.763287D-01 MO Center= -5.5D-01, 2.9D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.445639 2 C s 271 7.527764 10 C s 275 4.783176 10 C s 40 4.707895 2 C px 333 -4.001591 12 F s 101 3.972717 4 C s 362 -3.679650 13 C s 273 3.582244 10 C py 98 -3.472237 4 C px 184 -3.362974 7 C s Vector 173 Occ=0.000000D+00 E= 9.824503D-01 MO Center= -5.2D-01, 2.6D-01, -2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.715124 13 C s 271 -5.353737 10 C s 188 -4.430951 7 C s 275 4.007814 10 C s 362 -2.924605 13 C s 100 2.766184 4 C pz 304 2.717973 11 F s 97 2.543014 4 C s 187 -2.227671 7 C pz 184 2.151740 7 C s Vector 174 Occ=0.000000D+00 E= 9.964739D-01 MO Center= -8.4D-01, 3.0D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.726104 10 C s 362 -5.943456 13 C s 188 -5.846934 7 C s 101 4.919116 4 C s 100 4.179380 4 C pz 159 3.694249 6 F s 186 -3.647975 7 C py 187 -2.550899 7 C pz 42 -2.312508 2 C pz 97 2.184317 4 C s Vector 175 Occ=0.000000D+00 E= 1.022202D+00 MO Center= -6.6D-02, -6.7D-02, 5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.373247 2 C s 97 -8.038354 4 C s 358 -6.742290 13 C s 362 -5.465608 13 C s 275 4.448292 10 C s 184 4.386337 7 C s 272 -4.127588 10 C px 99 -3.990165 4 C py 188 3.889702 7 C s 271 3.275940 10 C s Vector 176 Occ=0.000000D+00 E= 1.029512D+00 MO Center= -2.3D-01, 2.3D-01, 5.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.949614 7 C s 184 6.679898 7 C s 101 -5.592941 4 C s 272 4.897540 10 C px 362 -4.598503 13 C s 185 -3.498838 7 C px 189 -3.350015 7 C px 333 -2.780258 12 F s 98 -2.651146 4 C px 100 -2.659004 4 C pz Vector 177 Occ=0.000000D+00 E= 1.058697D+00 MO Center= 8.7D-03, -2.4D-02, 2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.987654 2 C s 101 -6.061660 4 C s 185 -4.490762 7 C px 186 -3.823992 7 C py 246 3.622640 9 F s 274 -3.527234 10 C pz 360 3.543158 13 C py 420 -3.393284 15 F s 98 -2.833286 4 C px 359 2.749244 13 C px Vector 178 Occ=0.000000D+00 E= 1.082934D+00 MO Center= -8.0D-01, 3.9D-01, -4.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.094642 4 C s 188 -11.512235 7 C s 184 -7.688252 7 C s 97 5.686758 4 C s 43 -5.163676 2 C s 100 4.559279 4 C pz 39 -4.266918 2 C s 273 3.997844 10 C py 362 3.440327 13 C s 42 -3.248511 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113398D+00 MO Center= -4.7D-01, 1.0D-01, -3.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.946730 7 C s 271 -8.954512 10 C s 275 -6.247937 10 C s 358 4.968584 13 C s 188 4.537701 7 C s 272 3.864039 10 C px 449 -3.727038 16 F s 359 -3.543357 13 C px 100 3.385694 4 C pz 360 2.697935 13 C py Vector 180 Occ=0.000000D+00 E= 1.134037D+00 MO Center= 3.8D-02, 7.2D-02, 8.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.159666 4 C s 97 9.184712 4 C s 275 -8.226381 10 C s 271 -7.072823 10 C s 39 -5.851672 2 C s 43 -5.606765 2 C s 99 4.239269 4 C py 186 -4.235531 7 C py 217 -3.394625 8 F s 360 3.154183 13 C py Vector 181 Occ=0.000000D+00 E= 1.145664D+00 MO Center= -5.6D-01, 1.5D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.284076 7 C pz 275 -3.708183 10 C s 42 -3.644322 2 C pz 72 -3.072476 3 F s 246 3.058557 9 F s 362 2.681114 13 C s 360 -2.528467 13 C py 188 -2.458360 7 C s 39 2.267597 2 C s 101 2.270492 4 C s Vector 182 Occ=0.000000D+00 E= 1.179087D+00 MO Center= -7.2D-01, 3.2D-01, -3.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.676621 7 C s 271 -8.052288 10 C s 358 5.035965 13 C s 272 3.675234 10 C px 14 3.526539 1 F s 275 -3.428575 10 C s 361 -3.418267 13 C pz 184 3.037086 7 C s 42 -2.700949 2 C pz 185 -2.335838 7 C px Vector 183 Occ=0.000000D+00 E= 1.189342D+00 MO Center= -5.8D-01, 3.0D-01, -1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.243571 10 C s 101 9.724149 4 C s 188 -9.362580 7 C s 184 -7.666975 7 C s 358 -5.790358 13 C s 361 4.188631 13 C pz 97 3.837097 4 C s 275 3.823379 10 C s 43 -3.549925 2 C s 42 -3.515652 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205184D+00 MO Center= -3.7D-01, 2.5D-01, -6.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.865750 7 C s 97 -4.412844 4 C s 39 4.320629 2 C s 41 -3.913496 2 C py 271 -3.812460 10 C s 43 -2.637486 2 C s 188 2.617448 7 C s 99 -2.549940 4 C py 187 2.439622 7 C pz 101 2.410283 4 C s Vector 185 Occ=0.000000D+00 E= 1.218635D+00 MO Center= -5.0D-01, 2.2D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.712286 10 C s 41 -4.894965 2 C py 98 4.178055 4 C px 184 -4.103093 7 C s 39 3.823660 2 C s 186 -2.399828 7 C py 358 -2.410476 13 C s 275 -2.135174 10 C s 359 -2.095257 13 C px 10 2.075463 1 F s Vector 186 Occ=0.000000D+00 E= 1.247141D+00 MO Center= 4.7D-02, -1.3D-01, 2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.506193 13 C s 271 -6.836860 10 C s 39 6.209409 2 C s 361 -5.501659 13 C pz 274 -4.386310 10 C pz 101 -3.919698 4 C s 43 3.823479 2 C s 184 3.614060 7 C s 372 -2.806345 13 C dxx 354 -2.672864 13 C s Vector 187 Occ=0.000000D+00 E= 1.255901D+00 MO Center= 2.1D-01, 9.5D-02, 2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.483663 13 C s 98 2.802126 4 C px 449 -2.806171 16 F s 275 2.690039 10 C s 39 2.222595 2 C s 130 2.225444 5 F s 180 -2.222951 7 C s 359 -2.199297 13 C px 271 -1.888327 10 C s 198 -1.829047 7 C dxx Vector 188 Occ=0.000000D+00 E= 1.258863D+00 MO Center= 8.1D-02, 6.6D-02, 2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.655240 4 C s 188 5.081729 7 C s 184 -5.020092 7 C s 101 -3.826265 4 C s 333 -3.072670 12 F s 39 -2.970756 2 C s 14 2.686541 1 F s 391 2.662856 14 F s 273 2.648899 10 C py 360 2.533300 13 C py Vector 189 Occ=0.000000D+00 E= 1.264531D+00 MO Center= 3.4D-02, 2.5D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.877270 7 C s 271 -12.360368 10 C s 97 -7.551618 4 C s 267 4.486343 10 C s 180 -3.539255 7 C s 288 3.464651 10 C dyy 14 3.231103 1 F s 101 3.062619 4 C s 290 2.966039 10 C dzz 42 -2.943319 2 C pz Vector 190 Occ=0.000000D+00 E= 1.285714D+00 MO Center= -8.1D-02, -1.8D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.862761 2 C s 184 -3.745938 7 C s 188 -3.502172 7 C s 97 2.780994 4 C s 14 2.765549 1 F s 39 -2.632270 2 C s 159 -2.312272 6 F s 242 -2.224849 9 F s 72 -2.118494 3 F s 180 2.086527 7 C s Vector 191 Occ=0.000000D+00 E= 1.296831D+00 MO Center= 2.3D-01, -1.9D-01, -1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.500608 10 C s 101 6.117165 4 C s 97 -4.579722 4 C s 362 -4.489980 13 C s 188 -3.970649 7 C s 272 -2.491384 10 C px 304 2.190597 11 F s 72 -1.977205 3 F s 217 -1.834488 8 F s 43 -1.809352 2 C s Vector 192 Occ=0.000000D+00 E= 1.299351D+00 MO Center= 4.2D-01, 1.1D-01, 3.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.279174 10 C s 43 -6.724419 2 C s 101 5.991888 4 C s 362 -4.922716 13 C s 420 2.958798 15 F s 103 2.527644 4 C py 184 -2.489370 7 C s 333 2.168205 12 F s 273 -2.057749 10 C py 188 -1.936667 7 C s Vector 193 Occ=0.000000D+00 E= 1.309803D+00 MO Center= 1.5D-01, -3.9D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.187627 7 C s 101 -3.313237 4 C s 97 -2.912733 4 C s 43 2.640898 2 C s 391 -2.634907 14 F s 271 -2.569434 10 C s 387 2.110037 14 F s 449 2.117623 16 F s 72 -2.069533 3 F s 198 -1.854406 7 C dxx Vector 194 Occ=0.000000D+00 E= 1.314787D+00 MO Center= 4.0D-01, -6.3D-01, 6.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.262826 10 C s 362 -6.400980 13 C s 358 3.811888 13 C s 271 -3.554745 10 C s 246 -2.858394 9 F s 43 -2.614640 2 C s 185 2.411747 7 C px 184 -2.148628 7 C s 203 2.113660 7 C dzz 97 2.046264 4 C s Vector 195 Occ=0.000000D+00 E= 1.321253D+00 MO Center= -8.0D-02, 5.7D-02, 3.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.569684 10 C s 329 -3.411865 12 F s 43 3.154758 2 C s 101 -3.120821 4 C s 98 2.965555 4 C px 274 2.962018 10 C pz 185 2.354895 7 C px 358 -2.323364 13 C s 126 2.212900 5 F s 362 2.037928 13 C s Vector 196 Occ=0.000000D+00 E= 1.323223D+00 MO Center= -1.7D-01, 1.3D-01, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.438389 7 C s 188 -6.378987 7 C s 271 4.885166 10 C s 362 3.347674 13 C s 185 -3.294522 7 C px 98 -3.191219 4 C px 97 -3.064508 4 C s 68 -2.893503 3 F s 217 2.274205 8 F s 358 -2.226499 13 C s Vector 197 Occ=0.000000D+00 E= 1.335174D+00 MO Center= 2.1D-02, 1.8D-01, 2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.392095 7 C s 43 7.791421 2 C s 184 6.247599 7 C s 101 -5.964715 4 C s 39 -4.942008 2 C s 362 3.213951 13 C s 97 -3.155465 4 C s 275 3.161203 10 C s 159 3.004040 6 F s 358 -2.946130 13 C s Vector 198 Occ=0.000000D+00 E= 1.339744D+00 MO Center= 4.3D-02, 7.6D-02, 9.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.569510 4 C s 184 8.154098 7 C s 97 -7.194292 4 C s 358 -5.478129 13 C s 43 -4.526474 2 C s 39 3.256349 2 C s 188 -2.828676 7 C s 449 2.304955 16 F s 217 -2.227262 8 F s 10 2.176475 1 F s Vector 199 Occ=0.000000D+00 E= 1.343563D+00 MO Center= -3.5D-02, 5.4D-02, 3.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.075602 4 C s 362 9.492765 13 C s 43 -7.614244 2 C s 275 -6.631678 10 C s 97 6.199774 4 C s 188 -5.878344 7 C s 39 -4.323523 2 C s 278 -3.740203 10 C pz 449 -3.143895 16 F s 14 3.004803 1 F s Vector 200 Occ=0.000000D+00 E= 1.350865D+00 MO Center= -7.0D-01, 2.8D-02, -1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.502537 10 C s 97 -5.838540 4 C s 101 5.306681 4 C s 275 -4.947944 10 C s 445 -2.548102 16 F s 267 -2.428304 10 C s 68 1.980368 3 F s 285 -1.878325 10 C dxx 159 -1.842269 6 F s 288 -1.820090 10 C dyy Vector 201 Occ=0.000000D+00 E= 1.355510D+00 MO Center= 2.2D-01, -7.9D-02, 1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.819300 7 C s 271 8.078570 10 C s 184 -7.022195 7 C s 275 -5.598739 10 C s 362 -4.779409 13 C s 278 3.529585 10 C pz 187 -3.050750 7 C pz 274 -2.911226 10 C pz 246 -2.519324 9 F s 391 2.510279 14 F s Vector 202 Occ=0.000000D+00 E= 1.358391D+00 MO Center= -2.3D-02, -2.4D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.189905 7 C s 275 -5.010683 10 C s 43 -4.218868 2 C s 101 3.895144 4 C s 39 3.769616 2 C s 358 3.583705 13 C s 445 -3.000845 16 F s 191 2.830378 7 C pz 213 2.602343 8 F s 274 -2.233309 10 C pz Vector 203 Occ=0.000000D+00 E= 1.364030D+00 MO Center= -1.8D-03, 2.1D-02, 2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.154073 2 C s 275 11.222108 10 C s 362 -11.130368 13 C s 101 -9.808911 4 C s 103 -3.692310 4 C py 391 3.206026 14 F s 278 3.077639 10 C pz 213 2.856751 8 F s 184 2.826619 7 C s 72 -2.618085 3 F s Vector 204 Occ=0.000000D+00 E= 1.373652D+00 MO Center= -2.9D-01, 3.0D-02, -3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.973077 4 C s 275 12.744703 10 C s 188 -9.581302 7 C s 43 -8.815249 2 C s 362 -6.016038 13 C s 97 -4.991088 4 C s 271 -3.275062 10 C s 184 2.742745 7 C s 126 -2.690468 5 F s 103 2.441720 4 C py Vector 205 Occ=0.000000D+00 E= 1.378782D+00 MO Center= 3.9D-01, -1.5D-01, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.583055 4 C s 275 -12.707988 10 C s 97 -5.219577 4 C s 189 5.100054 7 C px 102 3.709093 4 C px 188 -2.706998 7 C s 271 2.507579 10 C s 191 2.282359 7 C pz 184 -2.085872 7 C s 278 2.043672 10 C pz Vector 206 Occ=0.000000D+00 E= 1.386385D+00 MO Center= 3.8D-01, -1.1D-01, 4.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.780386 4 C s 43 -9.087608 2 C s 275 -5.393987 10 C s 358 5.404230 13 C s 362 3.881247 13 C s 300 -3.259203 11 F s 103 2.783153 4 C py 387 -2.560598 14 F s 14 2.343065 1 F s 42 -2.312981 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387883D+00 MO Center= 8.2D-02, 1.9D-01, 3.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.443698 4 C s 184 4.691305 7 C s 275 -4.255195 10 C s 39 -4.002104 2 C s 271 -3.436908 10 C s 189 3.169808 7 C px 43 -3.061968 2 C s 362 -2.936902 13 C s 278 2.644267 10 C pz 304 2.625338 11 F s Vector 208 Occ=0.000000D+00 E= 1.391459D+00 MO Center= -2.4D-01, 5.0D-01, -6.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.164239 7 C s 275 -11.540855 10 C s 101 -6.895967 4 C s 362 6.903995 13 C s 39 -5.225297 2 C s 102 -3.040999 4 C px 43 -2.726828 2 C s 97 2.655621 4 C s 72 2.460215 3 F s 300 -2.389242 11 F s Vector 209 Occ=0.000000D+00 E= 1.395641D+00 MO Center= 3.3D-01, -1.6D-01, 9.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.541387 7 C s 275 -14.079114 10 C s 101 -8.724044 4 C s 271 5.387725 10 C s 358 -5.193150 13 C s 184 3.870962 7 C s 102 -3.553218 4 C px 362 3.439416 13 C s 191 2.975006 7 C pz 274 2.967088 10 C pz Vector 210 Occ=0.000000D+00 E= 1.409906D+00 MO Center= -1.9D-01, 6.0D-01, -8.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.865148 4 C s 275 -7.741446 10 C s 184 -5.504547 7 C s 188 -5.050122 7 C s 43 -4.704792 2 C s 189 4.581344 7 C px 271 4.583864 10 C s 102 3.475054 4 C px 358 -3.156447 13 C s 159 -2.576697 6 F s Vector 211 Occ=0.000000D+00 E= 1.414695D+00 MO Center= -3.2D-01, 7.4D-01, 3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.981227 4 C s 188 -7.773678 7 C s 275 -6.504611 10 C s 39 -6.460821 2 C s 362 5.370549 13 C s 416 4.023751 15 F s 10 3.286532 1 F s 189 2.777162 7 C px 14 -2.747469 1 F s 159 -2.635874 6 F s Vector 212 Occ=0.000000D+00 E= 1.422614D+00 MO Center= 5.5D-01, -3.0D-01, 5.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.035774 10 C s 188 -14.076794 7 C s 362 -7.950101 13 C s 97 4.414224 4 C s 191 -4.194346 7 C pz 101 -3.649633 4 C s 277 -3.111393 10 C py 358 3.074233 13 C s 276 -2.223843 10 C px 184 2.148406 7 C s Vector 213 Occ=0.000000D+00 E= 1.426923D+00 MO Center= -1.7D-01, -6.5D-02, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.134616 7 C s 275 -12.196476 10 C s 101 -11.917984 4 C s 278 6.206371 10 C pz 358 4.298052 13 C s 43 4.207467 2 C s 190 4.182989 7 C py 271 -4.134049 10 C s 362 -3.999515 13 C s 242 3.029661 9 F s Vector 214 Occ=0.000000D+00 E= 1.431392D+00 MO Center= -1.2D-01, -2.6D-01, -4.8D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.383814 7 C s 275 -18.144124 10 C s 101 -9.594875 4 C s 362 7.886126 13 C s 102 -3.788108 4 C px 271 3.735822 10 C s 189 -3.510233 7 C px 213 3.437879 8 F s 97 -3.396366 4 C s 191 3.108359 7 C pz Vector 215 Occ=0.000000D+00 E= 1.436810D+00 MO Center= 3.0D-01, -2.0D-01, -5.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.535999 7 C s 101 -19.170157 4 C s 275 -13.069212 10 C s 43 7.043312 2 C s 358 -5.483252 13 C s 97 4.996652 4 C s 191 3.246508 7 C pz 271 -3.145081 10 C s 361 -3.027745 13 C pz 102 -2.748537 4 C px Vector 216 Occ=0.000000D+00 E= 1.438732D+00 MO Center= -4.1D-01, 4.9D-02, 1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.444164 7 C s 43 -7.191788 2 C s 184 -5.088987 7 C s 39 -4.651123 2 C s 189 -3.783218 7 C px 103 3.321699 4 C py 360 -3.001175 13 C py 102 -2.944550 4 C px 362 -2.870182 13 C s 387 -2.586705 14 F s Vector 217 Occ=0.000000D+00 E= 1.458539D+00 MO Center= -1.8D-01, 2.4D-01, 4.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.137218 4 C s 188 -9.180106 7 C s 39 -7.966197 2 C s 271 -4.852621 10 C s 362 -3.801998 13 C s 97 3.735151 4 C s 275 3.298792 10 C s 387 -3.051859 14 F s 72 3.009695 3 F s 333 2.648133 12 F s Vector 218 Occ=0.000000D+00 E= 1.464293D+00 MO Center= 2.4D-01, 3.4D-01, -6.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.516167 7 C s 101 -10.030881 4 C s 97 -5.443446 4 C s 362 -4.801063 13 C s 275 4.070372 10 C s 102 -3.484029 4 C px 189 -3.360808 7 C px 39 2.843636 2 C s 271 -2.440192 10 C s 445 -2.406870 16 F s Vector 219 Occ=0.000000D+00 E= 1.468746D+00 MO Center= 1.9D-01, 2.5D-02, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.167153 13 C s 101 -8.180509 4 C s 271 7.714079 10 C s 43 7.075033 2 C s 275 -6.893721 10 C s 188 -4.883990 7 C s 278 -4.206738 10 C pz 184 4.061571 7 C s 130 3.960902 5 F s 361 3.884979 13 C pz Vector 220 Occ=0.000000D+00 E= 1.478429D+00 MO Center= -1.6D-01, 9.5D-02, -5.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.466976 10 C s 362 -7.999908 13 C s 184 -5.114941 7 C s 97 4.818365 4 C s 101 4.752388 4 C s 358 4.539453 13 C s 130 -3.662544 5 F s 159 -3.274903 6 F s 271 -2.816935 10 C s 98 -2.708258 4 C px Vector 221 Occ=0.000000D+00 E= 1.483866D+00 MO Center= -3.8D-01, -3.0D-02, -4.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.648754 10 C s 101 4.290741 4 C s 188 -4.153669 7 C s 271 3.746684 10 C s 43 -3.505125 2 C s 184 -2.798004 7 C s 189 -2.770227 7 C px 191 -2.750660 7 C pz 333 -2.631491 12 F s 103 2.489018 4 C py Vector 222 Occ=0.000000D+00 E= 1.496284D+00 MO Center= -3.0D-01, -1.0D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.815291 4 C s 43 9.678609 2 C s 97 5.395352 4 C s 39 5.039544 2 C s 271 -4.355098 10 C s 358 -4.238544 13 C s 467 -2.903652 17 H s 72 -2.546888 3 F s 68 2.499902 3 F s 273 2.286509 10 C py Vector 223 Occ=0.000000D+00 E= 1.501481D+00 MO Center= 3.1D-01, 3.2D-02, -1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.557489 10 C s 101 -13.527477 4 C s 362 -10.279346 13 C s 39 5.867308 2 C s 304 -4.966243 11 F s 185 4.884089 7 C px 184 -4.574100 7 C s 276 -4.259361 10 C px 333 -4.113078 12 F s 98 3.573969 4 C px Vector 224 Occ=0.000000D+00 E= 1.512804D+00 MO Center= 1.9D-01, -4.8D-02, 4.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.451820 13 C s 101 12.247031 4 C s 39 7.353847 2 C s 391 -4.326233 14 F s 354 -3.946827 13 C s 271 -3.472827 10 C s 35 -3.267355 2 C s 43 -3.274028 2 C s 372 -3.143795 13 C dxx 184 3.064605 7 C s Vector 225 Occ=0.000000D+00 E= 1.515961D+00 MO Center= -7.5D-01, -1.9D-01, -4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.441176 4 C s 43 -9.075813 2 C s 39 5.409968 2 C s 217 -3.734841 8 F s 362 -3.602816 13 C s 130 -3.538574 5 F s 72 -3.059048 3 F s 103 2.945714 4 C py 159 -2.949785 6 F s 449 -2.849017 16 F s Vector 226 Occ=0.000000D+00 E= 1.536835D+00 MO Center= 1.0D-01, -1.6D-01, 1.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.352998 10 C s 101 -11.406638 4 C s 271 7.656363 10 C s 362 -4.924240 13 C s 43 4.370152 2 C s 189 -4.077186 7 C px 97 -3.443543 4 C s 130 3.379112 5 F s 273 -3.017020 10 C py 387 3.023006 14 F s Vector 227 Occ=0.000000D+00 E= 1.540164D+00 MO Center= -1.3D-01, 3.5D-01, -3.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.590806 4 C s 275 16.892820 10 C s 188 -14.780620 7 C s 43 -14.193010 2 C s 362 -9.773577 13 C s 358 -7.182395 13 C s 97 -6.708835 4 C s 333 -5.787313 12 F s 184 5.490886 7 C s 130 -4.878185 5 F s Vector 228 Occ=0.000000D+00 E= 1.547482D+00 MO Center= -1.9D-01, 2.7D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.094426 10 C s 362 -9.860521 13 C s 188 -9.362651 7 C s 358 8.908799 13 C s 271 -7.042156 10 C s 184 6.971610 7 C s 39 -4.201619 2 C s 333 -3.949072 12 F s 276 -3.724202 10 C px 126 2.969392 5 F s Vector 229 Occ=0.000000D+00 E= 1.557758D+00 MO Center= 3.5D-01, -5.5D-02, -3.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.244746 7 C s 362 -5.472296 13 C s 43 -5.163887 2 C s 271 -4.652056 10 C s 184 -4.005367 7 C s 97 -3.664332 4 C s 275 3.282350 10 C s 217 -2.716139 8 F s 290 2.460264 10 C dzz 40 2.232178 2 C px Vector 230 Occ=0.000000D+00 E= 1.580661D+00 MO Center= -3.1D-01, -5.8D-02, -6.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -12.143568 13 C s 101 12.039850 4 C s 39 8.460471 2 C s 271 -7.858639 10 C s 97 7.194668 4 C s 188 -5.748782 7 C s 275 -5.020593 10 C s 184 3.966554 7 C s 354 3.831064 13 C s 14 -3.548877 1 F s Vector 231 Occ=0.000000D+00 E= 1.582457D+00 MO Center= -3.7D-01, 2.6D-01, -3.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.118913 4 C s 39 -13.993693 2 C s 43 -11.038971 2 C s 188 -8.638692 7 C s 275 -7.995078 10 C s 362 5.545985 13 C s 333 4.444320 12 F s 35 3.260807 2 C s 103 3.044016 4 C py 99 2.989617 4 C py Vector 232 Occ=0.000000D+00 E= 1.587336D+00 MO Center= 4.4D-01, -4.4D-01, -5.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.190701 7 C s 362 -8.306721 13 C s 184 7.064583 7 C s 246 -7.096602 9 F s 217 -6.705121 8 F s 43 -5.919051 2 C s 271 5.618877 10 C s 275 4.432988 10 C s 333 -4.320436 12 F s 278 3.593119 10 C pz Vector 233 Occ=0.000000D+00 E= 1.609011D+00 MO Center= 2.0D-01, -1.4D-01, -3.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.837462 10 C s 97 9.136676 4 C s 184 7.599431 7 C s 275 7.151355 10 C s 358 -6.603436 13 C s 43 5.575612 2 C s 362 -5.287609 13 C s 188 -3.826663 7 C s 333 3.765048 12 F s 217 -3.688879 8 F s Vector 234 Occ=0.000000D+00 E= 1.617343D+00 MO Center= -3.1D-01, 1.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -13.829493 10 C s 101 13.410076 4 C s 358 -11.660357 13 C s 97 11.556334 4 C s 275 -9.476191 10 C s 43 -7.400182 2 C s 184 6.917792 7 C s 39 -5.642632 2 C s 333 4.356768 12 F s 267 4.013249 10 C s Vector 235 Occ=0.000000D+00 E= 1.623846D+00 MO Center= -8.2D-02, -3.5D-01, -7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.747725 7 C s 97 -12.231998 4 C s 275 9.357696 10 C s 39 -8.523128 2 C s 101 7.992544 4 C s 180 -6.687426 7 C s 246 -6.181982 9 F s 43 -6.081406 2 C s 188 -5.955963 7 C s 198 -5.003332 7 C dxx Vector 236 Occ=0.000000D+00 E= 1.638471D+00 MO Center= 6.5D-01, 9.8D-02, 9.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.171089 13 C s 271 -13.016071 10 C s 97 10.005230 4 C s 275 -9.413319 10 C s 101 6.611053 4 C s 43 -5.785554 2 C s 188 4.971961 7 C s 362 4.979054 13 C s 354 -4.341581 13 C s 184 3.889605 7 C s Vector 237 Occ=0.000000D+00 E= 1.661942D+00 MO Center= 2.1D-01, 8.7D-02, -7.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.759499 7 C s 188 15.049563 7 C s 101 -13.361766 4 C s 358 -12.162049 13 C s 97 -10.021043 4 C s 275 -7.782129 10 C s 39 -6.887748 2 C s 43 5.867930 2 C s 180 -5.452203 7 C s 203 -4.286001 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.671239D+00 MO Center= 3.0D-02, -2.7D-01, -5.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.398393 7 C s 271 -10.060717 10 C s 275 -9.837458 10 C s 362 6.245502 13 C s 97 -6.057073 4 C s 188 5.462734 7 C s 358 -4.564840 13 C s 39 -3.880704 2 C s 99 3.722346 4 C py 155 3.184337 6 F s Vector 239 Occ=0.000000D+00 E= 1.693525D+00 MO Center= 1.2D-01, 8.3D-02, 1.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.318453 4 C s 271 21.924132 10 C s 39 -17.790147 2 C s 358 -15.139258 13 C s 101 8.868893 4 C s 43 -6.849845 2 C s 93 -5.841413 4 C s 267 -5.586048 10 C s 304 -5.303701 11 F s 159 -4.876275 6 F s Vector 240 Occ=0.000000D+00 E= 1.708123D+00 MO Center= -3.1D-01, -6.6D-02, -8.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -16.223921 13 C s 39 15.409796 2 C s 271 12.751271 10 C s 184 -7.299531 7 C s 275 5.109569 10 C s 186 -4.879907 7 C py 99 -4.599155 4 C py 188 -4.067867 7 C s 40 3.865545 2 C px 362 -3.581691 13 C s Vector 241 Occ=0.000000D+00 E= 1.749363D+00 MO Center= -1.4D-01, 9.7D-02, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.093752 2 C s 97 -20.807103 4 C s 271 15.648153 10 C s 358 -9.752017 13 C s 275 -7.542291 10 C s 101 7.251900 4 C s 35 -6.484777 2 C s 93 5.461906 4 C s 53 -4.822267 2 C dxx 56 -3.965350 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771114D+00 MO Center= 8.0D-02, -9.6D-02, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.595602 7 C s 271 -15.003392 10 C s 358 11.229703 13 C s 188 -10.411294 7 C s 97 -9.929765 4 C s 180 -5.781120 7 C s 275 5.685991 10 C s 198 -4.043046 7 C dxx 267 4.035758 10 C s 203 -3.763734 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.794765D+00 MO Center= -1.7D-01, 2.1D-01, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.247536 4 C s 275 -4.143961 10 C s 242 -3.949695 9 F s 329 -3.027128 12 F s 159 -2.813507 6 F s 39 2.678204 2 C s 100 -2.608492 4 C pz 304 2.527810 11 F s 68 -2.421603 3 F s 187 -2.377020 7 C pz Vector 244 Occ=0.000000D+00 E= 1.841882D+00 MO Center= -5.1D-01, 6.5D-02, 2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.598753 2 C s 271 6.275607 10 C s 97 4.151354 4 C s 184 3.869197 7 C s 358 3.592777 13 C s 126 -3.211630 5 F s 10 -2.949392 1 F s 445 -2.901788 16 F s 213 -2.846445 8 F s 387 -2.712144 14 F s Vector 245 Occ=0.000000D+00 E= 1.958308D+00 MO Center= 4.9D-04, -2.2D-01, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.847550 7 C s 97 -4.953459 4 C s 275 -4.842769 10 C s 101 -3.857453 4 C s 39 3.616522 2 C s 358 -2.394751 13 C s 184 1.768462 7 C s 449 1.571342 16 F s 304 1.234047 11 F s 276 1.170718 10 C px Vector 246 Occ=0.000000D+00 E= 1.977664D+00 MO Center= 5.1D-01, -4.0D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.301900 4 C s 39 -3.964655 2 C s 184 -3.591358 7 C s 275 3.125099 10 C s 271 2.626166 10 C s 362 -2.125870 13 C s 43 -1.659081 2 C s 185 1.337831 7 C px 188 1.112199 7 C s 449 -1.044082 16 F s Vector 247 Occ=0.000000D+00 E= 1.991328D+00 MO Center= 3.0D-01, 1.0D-01, -4.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.772951 2 C s 97 -3.061450 4 C s 188 -2.900841 7 C s 358 2.443998 13 C s 43 2.016009 2 C s 189 1.515882 7 C px 40 1.327417 2 C px 271 -1.196712 10 C s 35 -1.161860 2 C s 14 -1.073214 1 F s Vector 248 Occ=0.000000D+00 E= 2.003264D+00 MO Center= 1.6D-01, 9.4D-02, 4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.950355 2 C s 271 2.696952 10 C s 358 -2.612306 13 C s 275 2.524488 10 C s 188 -2.460363 7 C s 184 -2.396186 7 C s 362 -1.905612 13 C s 97 -1.841888 4 C s 101 1.701525 4 C s 14 -1.551773 1 F s Vector 249 Occ=0.000000D+00 E= 2.012479D+00 MO Center= 3.2D-02, -9.4D-02, 5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.373787 4 C s 275 -3.748891 10 C s 101 -3.083878 4 C s 188 2.873927 7 C s 43 2.289112 2 C s 39 -2.080641 2 C s 271 1.883253 10 C s 184 -1.789735 7 C s 126 -1.690501 5 F s 100 1.485608 4 C pz Vector 250 Occ=0.000000D+00 E= 2.030901D+00 MO Center= -8.1D-02, -8.2D-02, -5.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.171960 4 C s 39 -2.627217 2 C s 187 -1.979437 7 C pz 188 -1.581744 7 C s 101 1.424430 4 C s 274 -1.375404 10 C pz 358 1.331247 13 C s 185 -1.290601 7 C px 98 -1.165747 4 C px 93 -1.080943 4 C s Vector 251 Occ=0.000000D+00 E= 2.038799D+00 MO Center= 4.2D-01, -1.9D-02, 7.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.619388 4 C s 39 -3.780487 2 C s 184 -2.953621 7 C s 358 -2.697460 13 C s 43 -2.592866 2 C s 97 2.346927 4 C s 188 -2.258763 7 C s 360 1.882600 13 C py 273 -1.780378 10 C py 391 1.545510 14 F s Vector 252 Occ=0.000000D+00 E= 2.042537D+00 MO Center= 8.9D-01, -3.5D-01, 1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.022083 7 C s 97 -2.839635 4 C s 362 -2.797904 13 C s 275 2.686318 10 C s 101 -2.190556 4 C s 39 -2.106088 2 C s 188 1.952614 7 C s 300 1.853523 11 F s 329 1.792296 12 F s 359 1.760064 13 C px Vector 253 Occ=0.000000D+00 E= 2.055726D+00 MO Center= -1.3D-01, 4.9D-02, -3.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.392633 7 C s 39 3.606856 2 C s 362 -3.322118 13 C s 43 -2.820890 2 C s 275 2.374733 10 C s 271 2.137626 10 C s 358 1.839876 13 C s 333 -1.825247 12 F s 217 -1.673170 8 F s 184 1.478018 7 C s Vector 254 Occ=0.000000D+00 E= 2.066568D+00 MO Center= 3.6D-01, -2.1D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.625156 4 C s 97 3.930427 4 C s 358 3.601366 13 C s 275 -3.430245 10 C s 43 -2.725180 2 C s 271 -2.586697 10 C s 188 1.628134 7 C s 191 1.560891 7 C pz 130 -1.530541 5 F s 274 -1.413215 10 C pz Vector 255 Occ=0.000000D+00 E= 2.071100D+00 MO Center= -5.5D-01, -3.7D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.256863 2 C s 358 3.927777 13 C s 362 -3.886121 13 C s 97 -3.594285 4 C s 275 3.361065 10 C s 101 3.159880 4 C s 184 -2.561898 7 C s 274 -1.886268 10 C pz 35 -1.561651 2 C s 188 -1.485166 7 C s Vector 256 Occ=0.000000D+00 E= 2.086559D+00 MO Center= 3.1D-01, 3.5D-01, 5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.988117 4 C s 43 3.862046 2 C s 101 -3.189602 4 C s 358 -2.705093 13 C s 271 2.291445 10 C s 14 -1.983956 1 F s 159 1.654954 6 F s 242 1.551902 9 F s 99 1.542766 4 C py 130 1.537094 5 F s Vector 257 Occ=0.000000D+00 E= 2.093366D+00 MO Center= 3.2D-01, -3.7D-01, 6.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.472121 7 C s 39 6.005291 2 C s 184 -5.243115 7 C s 358 2.380990 13 C s 362 2.090007 13 C s 35 -1.857714 2 C s 246 1.701099 9 F s 43 1.574715 2 C s 278 -1.397586 10 C pz 126 1.300597 5 F s Vector 258 Occ=0.000000D+00 E= 2.101900D+00 MO Center= 2.3D-01, 1.5D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.717038 10 C s 97 4.359182 4 C s 101 -3.171291 4 C s 271 -2.752622 10 C s 358 2.203707 13 C s 189 -2.191442 7 C px 362 -1.971620 13 C s 185 1.958573 7 C px 188 1.827934 7 C s 213 -1.647297 8 F s Vector 259 Occ=0.000000D+00 E= 2.114195D+00 MO Center= 6.3D-02, -1.1D-01, 9.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.121417 7 C s 101 -4.928319 4 C s 97 -3.244702 4 C s 275 -2.413897 10 C s 271 -2.046467 10 C s 39 -1.570167 2 C s 102 -1.386348 4 C px 130 1.223406 5 F s 35 1.156919 2 C s 274 -1.073744 10 C pz Vector 260 Occ=0.000000D+00 E= 2.117638D+00 MO Center= -3.0D-01, 7.9D-02, 4.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.204107 10 C s 188 -4.826170 7 C s 275 4.755833 10 C s 39 -4.243618 2 C s 184 3.918124 7 C s 101 3.221108 4 C s 333 -2.001617 12 F s 98 -1.941116 4 C px 99 1.929275 4 C py 267 -1.718398 10 C s Vector 261 Occ=0.000000D+00 E= 2.133580D+00 MO Center= -4.3D-01, -1.7D-01, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.025935 7 C s 97 -5.019880 4 C s 358 -2.567080 13 C s 101 2.177218 4 C s 300 1.517996 11 F s 180 -1.509588 7 C s 39 -1.471151 2 C s 93 1.460383 4 C s 246 -1.393147 9 F s 43 -1.363856 2 C s Vector 262 Occ=0.000000D+00 E= 2.152410D+00 MO Center= 2.5D-01, 3.2D-01, 1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.595097 13 C s 97 -5.291490 4 C s 184 -4.908284 7 C s 275 -2.781825 10 C s 274 -2.541576 10 C pz 354 -2.550672 13 C s 185 -2.436695 7 C px 362 2.132147 13 C s 361 -1.748246 13 C pz 39 -1.728813 2 C s Vector 263 Occ=0.000000D+00 E= 2.180490D+00 MO Center= -6.5D-01, 3.8D-01, -7.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.367905 7 C s 97 -5.302201 4 C s 358 4.949507 13 C s 271 -3.463478 10 C s 188 3.329696 7 C s 274 -1.684912 10 C pz 361 -1.673145 13 C pz 246 -1.637656 9 F s 333 -1.574709 12 F s 98 -1.566750 4 C px Vector 264 Occ=0.000000D+00 E= 2.201981D+00 MO Center= 4.3D-01, -8.1D-02, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.346982 10 C s 39 4.182799 2 C s 358 -4.200862 13 C s 97 -3.990950 4 C s 267 -2.923099 10 C s 186 -2.872548 7 C py 333 -2.849602 12 F s 273 2.182987 10 C py 329 -2.159286 12 F s 275 2.033429 10 C s Vector 265 Occ=0.000000D+00 E= 2.220700D+00 MO Center= -6.7D-01, 4.4D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.105177 4 C s 39 -4.338058 2 C s 188 3.871929 7 C s 101 3.346753 4 C s 43 -3.086353 2 C s 362 -3.060879 13 C s 93 -2.050809 4 C s 130 -1.935922 5 F s 217 -1.838241 8 F s 35 1.731039 2 C s Vector 266 Occ=0.000000D+00 E= 2.237167D+00 MO Center= -3.4D-01, 5.8D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.407647 10 C s 184 -4.486902 7 C s 39 -3.878503 2 C s 304 -2.160730 11 F s 275 2.090796 10 C s 101 1.976630 4 C s 358 1.711926 13 C s 42 -1.700333 2 C pz 97 1.498705 4 C s 362 -1.488251 13 C s Vector 267 Occ=0.000000D+00 E= 2.281735D+00 MO Center= -9.4D-02, -4.2D-01, 5.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.740954 7 C s 358 -5.758862 13 C s 101 5.134055 4 C s 180 -3.226812 7 C s 213 -2.520628 8 F s 217 -2.496940 8 F s 97 -2.389845 4 C s 186 -2.355362 7 C py 43 -2.327001 2 C s 198 -2.175747 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.286944D+00 MO Center= 2.7D-01, -3.3D-01, 3.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.297551 10 C s 184 -8.033959 7 C s 358 -4.672990 13 C s 275 -4.573250 10 C s 188 3.735899 7 C s 187 -3.176962 7 C pz 267 -2.701574 10 C s 97 -2.539357 4 C s 43 -2.473300 2 C s 272 -1.954803 10 C px Vector 269 Occ=0.000000D+00 E= 2.315256D+00 MO Center= 2.4D-01, 7.4D-02, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.381737 10 C s 184 4.020635 7 C s 275 3.811333 10 C s 358 3.430894 13 C s 39 -2.997683 2 C s 242 -2.852878 9 F s 187 -2.421877 7 C pz 246 -2.260758 9 F s 188 2.223459 7 C s 186 2.104277 7 C py Vector 270 Occ=0.000000D+00 E= 2.325782D+00 MO Center= -1.5D-01, -5.1D-02, -4.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.267559 7 C s 358 3.395899 13 C s 39 -3.368902 2 C s 97 -3.238273 4 C s 272 2.831081 10 C px 100 2.335380 4 C pz 304 -1.901673 11 F s 159 1.648597 6 F s 273 -1.554184 10 C py 300 -1.520663 11 F s Vector 271 Occ=0.000000D+00 E= 2.340587D+00 MO Center= 7.8D-02, 2.4D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.510923 4 C s 184 -10.698501 7 C s 188 7.101030 7 C s 101 -4.572970 4 C s 275 -4.446940 10 C s 93 -3.242059 4 C s 180 2.603178 7 C s 186 -2.252535 7 C py 358 -2.219901 13 C s 271 2.183042 10 C s Vector 272 Occ=0.000000D+00 E= 2.375170D+00 MO Center= 3.6D-01, -3.7D-01, 7.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.428203 10 C s 184 5.547769 7 C s 97 -4.298697 4 C s 358 -2.450310 13 C s 100 -2.248421 4 C pz 267 -1.927631 10 C s 101 -1.901277 4 C s 359 1.747616 13 C px 126 1.657827 5 F s 333 -1.611769 12 F s Vector 273 Occ=0.000000D+00 E= 2.410430D+00 MO Center= -2.0D-01, 2.0D-01, 4.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.946509 7 C s 101 -2.167533 4 C s 271 1.627011 10 C s 275 -1.468034 10 C s 184 1.288444 7 C s 100 -1.109671 4 C pz 290 -1.086894 10 C dzz 329 -0.981182 12 F s 41 -0.960243 2 C py 267 -0.896746 10 C s Vector 274 Occ=0.000000D+00 E= 2.432062D+00 MO Center= 8.0D-02, 9.3D-02, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.851540 10 C s 358 -5.570845 13 C s 184 -4.943764 7 C s 275 -2.610354 10 C s 272 -2.497307 10 C px 361 2.164376 13 C pz 186 -1.765618 7 C py 329 -1.692389 12 F s 267 -1.565739 10 C s 101 -1.547053 4 C s Vector 275 Occ=0.000000D+00 E= 2.440564D+00 MO Center= -3.2D-01, -2.4D-01, -7.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.658430 4 C s 184 3.396985 7 C s 271 2.353082 10 C s 43 -1.910626 2 C s 159 -1.821360 6 F s 101 1.691173 4 C s 213 -1.370663 8 F s 275 1.361956 10 C s 155 -1.316287 6 F s 246 -1.260501 9 F s Vector 276 Occ=0.000000D+00 E= 2.458968D+00 MO Center= -8.1D-01, 4.1D-01, -9.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.184238 10 C s 97 -2.768047 4 C s 188 2.113586 7 C s 187 -1.821862 7 C pz 184 -1.538733 7 C s 273 -1.486990 10 C py 39 -1.456902 2 C s 185 -1.392265 7 C px 358 -1.141925 13 C s 267 -1.109334 10 C s Vector 277 Occ=0.000000D+00 E= 2.502553D+00 MO Center= 1.1D-01, 2.1D-01, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.928089 2 C s 184 -2.782707 7 C s 358 2.442412 13 C s 362 -2.162668 13 C s 271 -2.149388 10 C s 186 -1.659875 7 C py 275 1.504370 10 C s 274 -1.487692 10 C pz 101 1.259495 4 C s 278 1.090694 10 C pz Vector 278 Occ=0.000000D+00 E= 2.522298D+00 MO Center= 2.5D-01, -1.5D-01, 3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.877948 7 C s 275 2.885263 10 C s 97 2.622198 4 C s 43 -2.047800 2 C s 98 1.997334 4 C px 272 2.002755 10 C px 304 -1.992514 11 F s 362 -1.753995 13 C s 358 1.731178 13 C s 39 -1.618223 2 C s Vector 279 Occ=0.000000D+00 E= 2.541225D+00 MO Center= -3.6D-01, 2.3D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.370678 7 C s 100 3.163944 4 C pz 358 -2.763665 13 C s 126 -2.615269 5 F s 273 -2.618963 10 C py 42 2.343960 2 C pz 14 -2.228064 1 F s 333 2.108484 12 F s 188 -2.002321 7 C s 159 1.854305 6 F s Vector 280 Occ=0.000000D+00 E= 2.556561D+00 MO Center= -4.9D-01, 4.7D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.406161 4 C s 184 4.764562 7 C s 358 -4.425877 13 C s 43 -3.881829 2 C s 362 -3.531757 13 C s 275 3.290020 10 C s 271 3.004201 10 C s 97 2.725175 4 C s 217 -2.541664 8 F s 159 -2.119687 6 F s Vector 281 Occ=0.000000D+00 E= 2.570479D+00 MO Center= -1.8D-01, 4.6D-01, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.340306 4 C s 275 2.818956 10 C s 362 -2.152379 13 C s 42 1.534813 2 C pz 14 -1.467075 1 F s 273 1.361493 10 C py 246 -1.345437 9 F s 43 -1.327643 2 C s 358 1.209333 13 C s 72 1.165440 3 F s Vector 282 Occ=0.000000D+00 E= 2.585083D+00 MO Center= 5.4D-01, -2.0D-01, 9.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.023362 7 C s 97 -5.739740 4 C s 271 4.322368 10 C s 360 3.006612 13 C py 387 2.721294 14 F s 272 -2.510060 10 C px 329 -2.455565 12 F s 358 -2.369574 13 C s 361 2.366810 13 C pz 391 2.288107 14 F s Vector 283 Occ=0.000000D+00 E= 2.605185D+00 MO Center= 4.9D-01, -2.8D-01, 1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.297603 13 C px 39 4.033209 2 C s 416 -3.126053 15 F s 445 2.767112 16 F s 186 -2.425910 7 C py 449 2.306029 16 F s 420 -2.234120 15 F s 275 1.941688 10 C s 362 -1.851751 13 C s 358 -1.825595 13 C s Vector 284 Occ=0.000000D+00 E= 2.620057D+00 MO Center= 3.4D-01, -3.3D-01, 5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.875471 7 C s 271 -4.156647 10 C s 275 -3.482816 10 C s 187 3.041083 7 C pz 358 -2.843251 13 C s 188 2.761489 7 C s 360 2.667480 13 C py 180 -2.227073 7 C s 391 2.118506 14 F s 213 -2.098722 8 F s Vector 285 Occ=0.000000D+00 E= 2.643563D+00 MO Center= 5.4D-01, -4.9D-02, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.854390 7 C s 39 -3.148765 2 C s 273 2.769099 10 C py 271 -2.645239 10 C s 300 2.578179 11 F s 329 -2.223376 12 F s 180 -2.024249 7 C s 360 -1.721931 13 C py 359 1.680107 13 C px 272 -1.628230 10 C px Vector 286 Occ=0.000000D+00 E= 2.657714D+00 MO Center= -3.9D-01, 1.2D-01, -5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.665893 10 C s 97 -4.167158 4 C s 100 -3.834972 4 C pz 39 3.470901 2 C s 184 -2.843993 7 C s 186 -2.584665 7 C py 358 -2.581412 13 C s 272 -2.462544 10 C px 126 2.328835 5 F s 242 2.222730 9 F s Vector 287 Occ=0.000000D+00 E= 2.670999D+00 MO Center= 2.8D-01, -2.9D-01, -4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.714002 10 C s 97 6.678606 4 C s 275 -2.509551 10 C s 93 -2.452870 4 C s 272 1.878721 10 C px 186 1.785455 7 C py 416 -1.771030 15 F s 101 1.745708 4 C s 267 1.651527 10 C s 111 -1.425909 4 C dxx Vector 288 Occ=0.000000D+00 E= 2.685009D+00 MO Center= -3.5D-02, -4.0D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.782710 7 C py 213 2.961189 8 F s 39 -2.787281 2 C s 184 2.558775 7 C s 101 -2.057260 4 C s 242 -2.056741 9 F s 35 1.817868 2 C s 100 1.799361 4 C pz 201 -1.802161 7 C dyy 217 1.745442 8 F s Vector 289 Occ=0.000000D+00 E= 2.699117D+00 MO Center= -6.0D-01, -7.2D-02, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.063390 6 F s 100 2.645471 4 C pz 97 2.561526 4 C s 93 -2.352480 4 C s 184 -2.346801 7 C s 116 -2.021712 4 C dzz 186 -1.706862 7 C py 98 1.641547 4 C px 99 1.519700 4 C py 272 1.407343 10 C px Vector 290 Occ=0.000000D+00 E= 2.723835D+00 MO Center= 4.1D-01, -1.5D-01, -3.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.067690 7 C s 97 -4.645984 4 C s 188 -3.646184 7 C s 358 -2.772490 13 C s 362 2.557134 13 C s 361 2.204809 13 C pz 187 2.120500 7 C pz 180 -2.024217 7 C s 300 -1.866734 11 F s 273 -1.774956 10 C py Vector 291 Occ=0.000000D+00 E= 2.732421D+00 MO Center= 2.0D-01, 1.4D-01, -3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.857739 10 C s 184 5.553418 7 C s 187 2.543645 7 C pz 273 2.521192 10 C py 358 2.382992 13 C s 126 -2.211488 5 F s 188 -2.205123 7 C s 288 2.169509 10 C dyy 267 2.137497 10 C s 97 -1.950381 4 C s Vector 292 Occ=0.000000D+00 E= 2.791887D+00 MO Center= -5.3D-01, 3.5D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.588692 4 C s 39 -5.605096 2 C s 101 -4.690353 4 C s 184 -4.309484 7 C s 185 2.741625 7 C px 99 2.373972 4 C py 466 2.341241 17 H s 43 2.140763 2 C s 275 1.988734 10 C s 41 1.840821 2 C py Vector 293 Occ=0.000000D+00 E= 2.816999D+00 MO Center= -5.9D-01, 5.0D-01, -2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.513103 10 C s 101 5.381056 4 C s 358 -5.245157 13 C s 39 5.136805 2 C s 275 -4.544148 10 C s 267 -2.877124 10 C s 466 -2.776498 17 H s 272 -2.599982 10 C px 97 -2.397541 4 C s 43 -2.302633 2 C s Vector 294 Occ=0.000000D+00 E= 2.828014D+00 MO Center= -8.0D-01, 2.1D-01, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.313771 10 C s 39 3.538628 2 C s 101 3.506051 4 C s 466 -2.642832 17 H s 43 -1.972589 2 C s 57 1.885301 2 C dyz 187 -1.870635 7 C pz 242 -1.658757 9 F s 99 -1.602178 4 C py 202 -1.596652 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.909591D+00 MO Center= 4.4D-03, -1.1D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.589179 10 C s 271 -5.277384 10 C s 358 4.282478 13 C s 362 -3.072139 13 C s 184 2.540709 7 C s 97 2.462772 4 C s 354 -2.437971 13 C s 185 2.419751 7 C px 466 -2.350843 17 H s 101 -2.172296 4 C s Vector 296 Occ=0.000000D+00 E= 2.938591D+00 MO Center= 2.1D-01, 1.3D-01, -4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.691781 9 F s 286 2.428038 10 C dxy 466 -2.132072 17 H s 43 2.067018 2 C s 186 -1.890074 7 C py 271 -1.671024 10 C s 187 1.556847 7 C pz 203 -1.556622 7 C dzz 416 1.556782 15 F s 185 -1.478686 7 C px Vector 297 Occ=0.000000D+00 E= 2.982542D+00 MO Center= -1.4D+00, 4.9D-01, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.530749 4 C s 101 3.305589 4 C s 275 -3.241955 10 C s 466 -2.585092 17 H s 40 -2.542708 2 C px 43 -2.553170 2 C s 39 -2.021813 2 C s 362 1.919275 13 C s 358 -1.897235 13 C s 116 -1.580436 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000086D+00 MO Center= -7.0D-01, -4.4D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.979368 4 C s 39 -3.588708 2 C s 184 -3.347403 7 C s 99 2.653295 4 C py 112 -2.531988 4 C dxy 213 -2.148762 8 F s 199 -2.086357 7 C dxy 186 -2.028725 7 C py 273 -1.718921 10 C py 333 1.659529 12 F s Vector 299 Occ=0.000000D+00 E= 3.049847D+00 MO Center= -3.7D-02, -2.1D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.359112 7 C s 271 -3.538824 10 C s 186 2.480034 7 C py 113 2.264807 4 C dxz 272 2.258687 10 C px 187 2.178485 7 C pz 200 1.956762 7 C dxz 180 -1.821508 7 C s 100 -1.786599 4 C pz 466 -1.699806 17 H s Vector 300 Occ=0.000000D+00 E= 3.111925D+00 MO Center= 1.6D-01, -5.3D-02, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.005246 7 C s 184 -2.863157 7 C s 97 2.835771 4 C s 43 -2.630113 2 C s 274 -2.052340 10 C pz 213 -1.894183 8 F s 362 -1.835281 13 C s 358 1.585470 13 C s 201 1.508169 7 C dyy 98 1.497718 4 C px Vector 301 Occ=0.000000D+00 E= 3.134723D+00 MO Center= 2.8D-01, -1.1D-01, 9.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.215086 7 C s 39 2.938070 2 C s 271 -2.242491 10 C s 188 -2.209880 7 C s 287 -1.970074 10 C dxz 373 1.967614 13 C dxy 272 1.821929 10 C px 300 -1.594797 11 F s 275 1.505127 10 C s 97 -1.206643 4 C s Vector 302 Occ=0.000000D+00 E= 3.147518D+00 MO Center= 6.5D-01, -2.2D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -1.980076 12 F s 273 1.896025 10 C py 376 -1.832020 13 C dyz 288 1.615972 10 C dyy 362 1.492161 13 C s 289 -1.346241 10 C dyz 188 -1.303295 7 C s 271 -1.283204 10 C s 372 1.244624 13 C dxx 100 1.110382 4 C pz Vector 303 Occ=0.000000D+00 E= 3.241624D+00 MO Center= -3.2D-03, -6.8D-02, 2.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.169304 10 C s 188 2.548000 7 C s 329 2.020685 12 F s 416 1.955941 15 F s 126 -1.862754 5 F s 185 -1.772402 7 C px 445 1.765949 16 F s 155 -1.637931 6 F s 362 -1.606607 13 C s 99 -1.595634 4 C py Vector 304 Occ=0.000000D+00 E= 3.309765D+00 MO Center= -5.3D-01, 7.8D-02, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.962967 7 C s 242 -2.026517 9 F s 39 1.979461 2 C s 101 -1.867151 4 C s 275 -1.661749 10 C s 97 1.641872 4 C s 466 1.365242 17 H s 99 -1.309276 4 C py 186 1.203864 7 C py 246 -1.182127 9 F s Vector 305 Occ=0.000000D+00 E= 3.329920D+00 MO Center= -6.4D-02, -4.2D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.182029 11 F s 155 1.100241 6 F s 100 1.022952 4 C pz 272 -1.019388 10 C px 35 -0.861854 2 C s 188 0.840536 7 C s 112 -0.830597 4 C dxy 159 0.827428 6 F s 184 -0.784849 7 C s 466 0.771019 17 H s Vector 306 Occ=0.000000D+00 E= 3.348907D+00 MO Center= -1.1D+00, 5.6D-01, -7.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.036858 2 C dyz 38 1.552176 2 C pz 100 1.507988 4 C pz 68 1.466313 3 F s 55 1.321405 2 C dxz 42 1.264594 2 C pz 155 1.108031 6 F s 10 -1.024503 1 F s 362 0.976711 13 C s 188 -0.944965 7 C s Vector 307 Occ=0.000000D+00 E= 3.365309D+00 MO Center= -7.7D-02, 1.1D-01, -7.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.528067 7 C s 101 -2.512527 4 C s 39 2.273482 2 C s 185 1.381410 7 C px 300 -1.364886 11 F s 387 -1.349182 14 F s 57 -1.335244 2 C dyz 41 -1.326982 2 C py 275 1.311150 10 C s 10 1.285999 1 F s Vector 308 Occ=0.000000D+00 E= 3.385740D+00 MO Center= 1.0D-01, 1.9D-01, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.606765 4 C s 188 -2.463030 7 C s 39 -2.193253 2 C s 300 1.790213 11 F s 272 -1.699132 10 C px 275 -1.381273 10 C s 466 -1.387614 17 H s 41 1.251109 2 C py 445 1.131326 16 F s 35 1.107876 2 C s Vector 309 Occ=0.000000D+00 E= 3.403437D+00 MO Center= 9.0D-02, -9.8D-02, 6.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.397351 10 C s 271 -2.040952 10 C s 416 1.897693 15 F s 184 1.836861 7 C s 359 -1.736054 13 C px 374 -1.575055 13 C dxz 186 1.281190 7 C py 272 1.247644 10 C px 39 -1.215212 2 C s 187 1.115630 7 C pz Vector 310 Occ=0.000000D+00 E= 3.429123D+00 MO Center= 9.5D-02, -3.8D-02, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.809082 4 C s 358 2.498887 13 C s 466 -1.989324 17 H s 39 -1.769414 2 C s 184 -1.720309 7 C s 242 -1.576047 9 F s 387 -1.562090 14 F s 187 -1.460026 7 C pz 360 -1.458326 13 C py 35 1.446463 2 C s Vector 311 Occ=0.000000D+00 E= 3.457736D+00 MO Center= -1.2D-02, -4.8D-02, 6.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.417023 4 C s 126 -1.735927 5 F s 274 -1.593490 10 C pz 213 -1.559520 8 F s 300 -1.454142 11 F s 329 -1.453496 12 F s 376 -1.333517 13 C dyz 374 1.323882 13 C dxz 416 -1.329725 15 F s 39 -1.310222 2 C s Vector 312 Occ=0.000000D+00 E= 3.461882D+00 MO Center= -1.3D+00, 7.0D-01, -7.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.624797 17 H s 188 -2.232265 7 C s 55 -1.940856 2 C dxz 40 1.806427 2 C px 358 -1.808478 13 C s 97 -1.462623 4 C s 98 -1.274492 4 C px 41 1.232193 2 C py 43 1.188782 2 C s 271 1.186105 10 C s Vector 313 Occ=0.000000D+00 E= 3.465308D+00 MO Center= -6.1D-01, 4.1D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.997067 13 C s 188 1.909102 7 C s 376 -1.540567 13 C dyz 41 -1.452216 2 C py 275 -1.457164 10 C s 93 -1.426278 4 C s 43 -1.416668 2 C s 98 1.398757 4 C px 42 -1.353154 2 C pz 97 1.255991 4 C s Vector 314 Occ=0.000000D+00 E= 3.482617D+00 MO Center= -6.7D-02, 4.6D-02, 3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.427900 10 C s 373 2.514068 13 C dxy 101 -2.356846 4 C s 445 2.131479 16 F s 155 2.019536 6 F s 115 -1.553361 4 C dyz 359 1.437572 13 C px 362 -1.417240 13 C s 41 -1.393585 2 C py 358 -1.327194 13 C s Vector 315 Occ=0.000000D+00 E= 3.519684D+00 MO Center= 1.3D-01, -2.6D-02, 6.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.387259 7 C s 101 -3.911045 4 C s 376 -2.543202 13 C dyz 273 -1.761192 10 C py 358 1.722880 13 C s 113 1.638024 4 C dxz 300 -1.625800 11 F s 100 -1.599220 4 C pz 272 1.350510 10 C px 184 1.317599 7 C s Vector 316 Occ=0.000000D+00 E= 3.532145D+00 MO Center= 4.6D-01, -2.2D-01, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -2.444428 13 C dxz 275 2.278886 10 C s 362 -1.997113 13 C s 361 -1.750315 13 C pz 376 -1.679115 13 C dyz 267 -1.549412 10 C s 271 1.498519 10 C s 360 1.504672 13 C py 290 -1.345107 10 C dzz 97 -1.105934 4 C s Vector 317 Occ=0.000000D+00 E= 3.558785D+00 MO Center= 4.7D-01, -1.8D-01, 7.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.080197 7 C s 358 4.664591 13 C s 361 -4.397180 13 C pz 275 -4.323252 10 C s 274 -3.522007 10 C pz 271 -2.963675 10 C s 101 -2.078302 4 C s 272 1.943505 10 C px 377 1.780339 13 C dzz 287 1.746000 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571726D+00 MO Center= -1.1D+00, 5.5D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.858467 4 C s 188 -5.098619 7 C s 99 3.490337 4 C py 54 2.970583 2 C dxy 39 -2.490664 2 C s 41 2.485650 2 C py 43 -1.955133 2 C s 275 1.880975 10 C s 187 -1.491672 7 C pz 114 1.350634 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.616306D+00 MO Center= -1.4D-01, -8.2D-02, -4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.534888 10 C s 185 -3.167055 7 C px 187 -2.735509 7 C pz 98 -2.707592 4 C px 272 -2.353361 10 C px 97 -1.894556 4 C s 111 -1.771892 4 C dxx 100 -1.761664 4 C pz 275 1.627252 10 C s 181 -1.494406 7 C px Vector 320 Occ=0.000000D+00 E= 3.632074D+00 MO Center= 1.6D-01, -2.1D-01, -4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.664998 2 C s 188 2.540893 7 C s 185 1.691421 7 C px 272 1.690748 10 C px 112 -1.656693 4 C dxy 273 -1.532159 10 C py 274 1.514145 10 C pz 329 1.491325 12 F s 43 -1.430066 2 C s 202 1.435678 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.659967D+00 MO Center= -6.4D-02, -1.1D-01, -3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.783179 4 C s 184 -4.176944 7 C s 43 -3.930995 2 C s 98 3.289495 4 C px 274 -2.620741 10 C pz 188 -2.502813 7 C s 186 -2.372514 7 C py 287 2.354710 10 C dxz 112 2.227854 4 C dxy 187 -2.230723 7 C pz Vector 322 Occ=0.000000D+00 E= 3.672342D+00 MO Center= -6.5D-01, 4.5D-01, -5.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.779174 2 C s 184 -3.077473 7 C s 101 3.030794 4 C s 40 2.952459 2 C px 466 2.349632 17 H s 36 2.010179 2 C px 43 -1.995346 2 C s 68 -1.977683 3 F s 329 1.975193 12 F s 10 -1.828963 1 F s Vector 323 Occ=0.000000D+00 E= 3.680550D+00 MO Center= -2.4D-01, -4.6D-02, -6.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.867543 7 C s 115 -2.149114 4 C dyz 101 -1.865617 4 C s 274 1.818478 10 C pz 126 -1.801441 5 F s 187 1.642458 7 C pz 287 -1.499042 10 C dxz 466 1.479128 17 H s 289 -1.417734 10 C dyz 10 -1.393936 1 F s Vector 324 Occ=0.000000D+00 E= 3.696716D+00 MO Center= 2.8D-01, -8.2D-02, -1.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.943553 10 C dyz 97 2.681432 4 C s 271 -2.543821 10 C s 185 2.344386 7 C px 115 -2.008126 4 C dyz 98 1.810220 4 C px 287 -1.768827 10 C dxz 198 -1.514773 7 C dxx 113 1.450294 4 C dxz 283 -1.291561 10 C dyz Vector 325 Occ=0.000000D+00 E= 3.701311D+00 MO Center= -2.8D-01, 3.0D-02, -3.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.337830 4 C s 275 -5.151139 10 C s 43 -2.824673 2 C s 112 2.754885 4 C dxy 186 -2.127752 7 C py 362 1.827610 13 C s 286 -1.817963 10 C dxy 115 1.609420 4 C dyz 68 -1.499661 3 F s 272 1.324697 10 C px Vector 326 Occ=0.000000D+00 E= 3.721271D+00 MO Center= -2.8D-01, -7.7D-02, -4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.538242 7 C s 113 -3.669489 4 C dxz 184 3.176573 7 C s 202 2.352751 7 C dyz 200 -2.013807 7 C dxz 187 1.586024 7 C pz 275 -1.585702 10 C s 289 1.521466 10 C dyz 57 1.276368 2 C dyz 126 -1.264167 5 F s Vector 327 Occ=0.000000D+00 E= 3.793145D+00 MO Center= 2.3D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.639934 10 C s 188 5.525866 7 C s 199 -3.020582 7 C dxy 198 -2.571369 7 C dxx 290 2.318551 10 C dzz 300 -2.273930 11 F s 112 -2.214504 4 C dxy 329 1.999399 12 F s 273 -1.841274 10 C py 289 1.831202 10 C dyz Vector 328 Occ=0.000000D+00 E= 3.825589D+00 MO Center= -1.1D-01, -5.7D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.815915 8 F s 242 -3.737467 9 F s 186 2.906256 7 C py 200 -2.775914 7 C dxz 188 2.280461 7 C s 466 2.282209 17 H s 115 2.202446 4 C dyz 101 -2.144198 4 C s 182 2.049525 7 C py 155 -2.007967 6 F s Vector 329 Occ=0.000000D+00 E= 3.884623D+00 MO Center= -1.2D-01, -8.6D-03, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.723466 2 C s 466 2.312163 17 H s 40 2.161029 2 C px 242 2.020043 9 F s 358 -2.009881 13 C s 185 -1.819019 7 C px 99 -1.787771 4 C py 274 1.741083 10 C pz 213 -1.726511 8 F s 126 1.704384 5 F s Vector 330 Occ=0.000000D+00 E= 3.946690D+00 MO Center= -6.0D-01, 2.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.337626 13 C s 275 -3.152436 10 C s 43 2.941987 2 C s 188 -2.862860 7 C s 416 2.617955 15 F s 445 -2.569633 16 F s 155 2.476488 6 F s 466 2.483063 17 H s 359 -2.275373 13 C px 126 -2.224286 5 F s Vector 331 Occ=0.000000D+00 E= 4.001083D+00 MO Center= -1.3D+00, 1.2D+00, -9.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.310647 3 F s 10 -4.110469 1 F s 275 -3.614427 10 C s 14 2.526238 1 F s 72 -2.431372 3 F s 362 2.287556 13 C s 329 -2.073830 12 F s 184 -1.841826 7 C s 155 -1.828935 6 F s 38 1.771601 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036858D+00 MO Center= 8.7D-01, -5.0D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 6.928859 14 F s 416 -6.380771 15 F s 101 -3.607568 4 C s 300 -3.216727 11 F s 271 2.783068 10 C s 360 2.490969 13 C py 389 2.272288 14 F py 356 2.216478 13 C py 43 1.905699 2 C s 275 -1.812788 10 C s Vector 333 Occ=0.000000D+00 E= 4.046081D+00 MO Center= 1.3D-01, -2.3D-02, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 5.963199 16 F s 416 -4.918067 15 F s 387 -3.107474 14 F s 184 2.338964 7 C s 275 2.167875 10 C s 358 1.875432 13 C s 101 1.817122 4 C s 43 -1.626408 2 C s 126 1.631474 5 F s 449 -1.614238 16 F s Vector 334 Occ=0.000000D+00 E= 4.049593D+00 MO Center= -2.1D+00, 1.0D+00, -1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.752006 1 F s 42 -3.497507 2 C pz 68 -2.495000 3 F s 271 -2.405567 10 C s 72 -1.536292 3 F s 358 1.428935 13 C s 188 -1.397710 7 C s 39 -1.290107 2 C s 57 -1.269187 2 C dyz 101 1.188458 4 C s Vector 335 Occ=0.000000D+00 E= 4.093401D+00 MO Center= -6.4D-01, -2.0D-01, -8.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.020396 6 F s 275 -4.860272 10 C s 213 4.027356 8 F s 97 -3.523617 4 C s 362 3.538223 13 C s 126 -3.082647 5 F s 242 -2.843045 9 F s 329 -2.654297 12 F s 68 -2.540899 3 F s 188 2.520408 7 C s Vector 336 Occ=0.000000D+00 E= 4.122218D+00 MO Center= -2.6D-01, 3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.382961 4 C s 188 -5.370277 7 C s 242 -4.530365 9 F s 43 -4.010493 2 C s 126 3.927141 5 F s 275 3.726175 10 C s 329 3.125836 12 F s 68 -3.004446 3 F s 10 -2.964292 1 F s 97 -2.918739 4 C s Vector 337 Occ=0.000000D+00 E= 4.127998D+00 MO Center= -1.5D+00, 5.2D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.897206 2 C s 184 3.215054 7 C s 199 -1.824374 7 C dxy 97 -1.690913 4 C s 155 -1.669356 6 F s 35 -1.553994 2 C s 53 -1.528107 2 C dxx 112 -1.445363 4 C dxy 387 -1.423095 14 F s 40 1.327423 2 C px Vector 338 Occ=0.000000D+00 E= 4.145306D+00 MO Center= 7.7D-01, -1.7D-01, 7.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.977275 7 C s 275 -4.712742 10 C s 300 -4.698326 11 F s 416 4.118344 15 F s 358 -3.992346 13 C s 213 3.094653 8 F s 271 3.068394 10 C s 445 2.967040 16 F s 362 2.773026 13 C s 10 2.325343 1 F s Vector 339 Occ=0.000000D+00 E= 4.195068D+00 MO Center= 2.2D-01, -2.3D-01, -4.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.165186 4 C s 300 -5.687033 11 F s 155 5.366401 6 F s 387 -4.170386 14 F s 275 -3.121803 10 C s 68 2.815820 3 F s 329 2.755025 12 F s 100 2.335659 4 C pz 272 2.341938 10 C px 126 -2.202598 5 F s Vector 340 Occ=0.000000D+00 E= 4.224131D+00 MO Center= 2.6D-01, -2.7D-01, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.670652 8 F s 242 -4.459063 9 F s 358 4.010919 13 C s 445 -3.492570 16 F s 97 3.298274 4 C s 43 3.196185 2 C s 155 -3.140295 6 F s 101 -2.624474 4 C s 10 2.606672 1 F s 387 -2.398694 14 F s Vector 341 Occ=0.000000D+00 E= 4.247741D+00 MO Center= 4.6D-01, 2.8D-01, -4.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.180445 10 C s 329 -4.598314 12 F s 68 -4.050725 3 F s 300 -3.948967 11 F s 10 -3.583338 1 F s 39 3.452436 2 C s 362 2.749450 13 C s 155 -2.704994 6 F s 213 -2.693449 8 F s 275 -2.392357 10 C s Vector 342 Occ=0.000000D+00 E= 4.275440D+00 MO Center= 2.4D-01, -1.0D-01, 4.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.021179 7 C s 445 3.458469 16 F s 101 -2.778107 4 C s 213 -2.733805 8 F s 275 -2.535201 10 C s 362 2.444347 13 C s 97 -2.345134 4 C s 387 2.354276 14 F s 188 2.254331 7 C s 68 1.811472 3 F s Vector 343 Occ=0.000000D+00 E= 4.289047D+00 MO Center= -5.5D-03, -3.1D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.672390 4 C s 184 -4.183353 7 C s 97 3.299679 4 C s 329 2.953117 12 F s 43 -2.735280 2 C s 188 -2.602767 7 C s 271 -1.964103 10 C s 126 -1.877538 5 F s 213 1.861916 8 F s 10 -1.676933 1 F s Vector 344 Occ=0.000000D+00 E= 4.309244D+00 MO Center= -3.2D-01, -4.3D-01, -4.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.406263 4 C s 126 7.149031 5 F s 97 -5.910667 4 C s 271 4.569597 10 C s 329 -4.569141 12 F s 43 -4.283851 2 C s 184 -3.842679 7 C s 213 3.805359 8 F s 155 3.553382 6 F s 103 1.900501 4 C py Vector 345 Occ=0.000000D+00 E= 4.324556D+00 MO Center= 3.3D-01, 4.4D-01, -4.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.122712 10 C s 184 -6.308488 7 C s 242 5.797588 9 F s 362 -3.775382 13 C s 329 3.179418 12 F s 43 -2.796036 2 C s 188 2.740803 7 C s 300 2.653163 11 F s 213 1.903486 8 F s 68 -1.891399 3 F s Vector 346 Occ=0.000000D+00 E= 4.327872D+00 MO Center= -4.1D-01, 6.1D-02, 3.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.324062 7 C s 275 -10.607262 10 C s 184 -5.391094 7 C s 101 -5.346017 4 C s 242 3.308116 9 F s 445 -3.322151 16 F s 10 -3.257143 1 F s 362 2.905812 13 C s 213 2.576914 8 F s 191 2.288694 7 C pz Vector 347 Occ=0.000000D+00 E= 4.360680D+00 MO Center= -9.3D-02, -6.3D-02, -5.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.692506 4 C s 275 -11.862529 10 C s 362 8.359161 13 C s 43 -8.141343 2 C s 188 -5.433312 7 C s 300 -3.296337 11 F s 155 3.126717 6 F s 126 3.023225 5 F s 103 3.005344 4 C py 159 -2.540564 6 F s Vector 348 Occ=0.000000D+00 E= 4.371274D+00 MO Center= 6.6D-01, -7.6D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.114239 7 C s 275 -14.747483 10 C s 101 -9.023216 4 C s 213 4.773786 8 F s 217 -3.309625 8 F s 191 3.151564 7 C pz 242 3.010404 9 F s 271 -2.565643 10 C s 362 2.468285 13 C s 102 -2.410288 4 C px Vector 349 Occ=0.000000D+00 E= 4.377849D+00 MO Center= 3.1D-01, -9.3D-02, 2.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.179859 7 C s 362 -3.487193 13 C s 242 3.208257 9 F s 213 -3.047234 8 F s 97 -2.836878 4 C s 271 2.780889 10 C s 300 -2.691218 11 F s 445 -2.561873 16 F s 449 2.428469 16 F s 184 2.263930 7 C s Vector 350 Occ=0.000000D+00 E= 4.405362D+00 MO Center= -3.8D-02, -7.9D-02, -1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.041222 10 C s 362 -5.274663 13 C s 188 3.695901 7 C s 242 -3.345149 9 F s 358 -2.832042 13 C s 184 2.546470 7 C s 97 2.521908 4 C s 43 -2.504330 2 C s 126 -2.506171 5 F s 271 2.377378 10 C s Vector 351 Occ=0.000000D+00 E= 4.419461D+00 MO Center= -2.7D-01, 3.2D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.749020 4 C s 275 -6.933502 10 C s 43 -5.622683 2 C s 97 3.599364 4 C s 329 -3.529061 12 F s 213 -2.467833 8 F s 39 -2.357690 2 C s 188 2.144980 7 C s 126 2.102140 5 F s 362 2.109031 13 C s Vector 352 Occ=0.000000D+00 E= 4.429583D+00 MO Center= -3.1D-01, 1.3D-01, 4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.480807 10 C s 101 6.375972 4 C s 43 -5.193420 2 C s 126 5.121978 5 F s 362 -4.935756 13 C s 329 4.656190 12 F s 130 -3.794471 5 F s 333 -3.767733 12 F s 184 -2.909699 7 C s 188 2.604651 7 C s Vector 353 Occ=0.000000D+00 E= 4.477307D+00 MO Center= -2.7D-01, 1.4D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.074872 2 C s 97 1.961790 4 C s 184 -1.857389 7 C s 358 -1.862020 13 C s 213 1.835395 8 F s 101 -1.739737 4 C s 181 -1.670603 7 C px 39 1.590908 2 C s 94 -1.559069 4 C px 362 -1.563112 13 C s Vector 354 Occ=0.000000D+00 E= 4.860801D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.616023 4 C s 43 -5.663290 2 C s 188 -2.260752 7 C s 184 1.575816 7 C s 275 -1.522834 10 C s 36 -1.419847 2 C px 103 1.387965 4 C py 467 1.345031 17 H s 469 -1.207692 17 H px 97 -1.044305 4 C s Vector 355 Occ=0.000000D+00 E= 6.290635D+00 MO Center= 1.2D+00, -7.4D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.906306 7 C s 101 -2.750152 4 C s 278 1.898716 10 C pz 362 -1.819753 13 C s 43 1.520240 2 C s 271 0.997718 10 C s 190 0.953739 7 C py 275 -0.925470 10 C s 384 0.838090 14 F px 103 -0.723725 4 C py Vector 356 Occ=0.000000D+00 E= 6.316264D+00 MO Center= 2.8D-01, -9.5D-02, 6.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.811567 10 C s 43 1.505720 2 C s 101 -1.511486 4 C s 97 -1.502898 4 C s 188 -1.104266 7 C s 414 -0.903249 15 F py 410 0.722805 15 F py 39 0.664684 2 C s 103 -0.662867 4 C py 418 0.631532 15 F py Vector 357 Occ=0.000000D+00 E= 6.321670D+00 MO Center= 1.4D-01, 5.3D-01, -3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -1.194362 4 C s 43 1.164943 2 C s 189 -0.900146 7 C px 188 -0.870003 7 C s 362 0.873363 13 C s 191 -0.778770 7 C pz 97 -0.754067 4 C s 65 0.707659 3 F px 271 0.702464 10 C s 39 0.698717 2 C s Vector 358 Occ=0.000000D+00 E= 6.328664D+00 MO Center= -3.5D-01, 4.1D-01, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.100290 7 C s 39 -2.527530 2 C s 43 -2.409858 2 C s 102 -0.956978 4 C px 103 0.939917 4 C py 14 0.824914 1 F s 35 0.756257 2 C s 362 -0.742004 13 C s 414 -0.709627 15 F py 72 0.700113 3 F s Vector 359 Occ=0.000000D+00 E= 6.334426D+00 MO Center= 1.2D-01, -2.9D-01, 1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.131479 7 C s 43 2.002358 2 C s 275 -1.923728 10 C s 362 1.863828 13 C s 97 1.065612 4 C s 360 1.052029 13 C py 391 0.840189 14 F s 184 0.831100 7 C s 189 0.823071 7 C px 103 -0.718857 4 C py Vector 360 Occ=0.000000D+00 E= 6.344576D+00 MO Center= 1.2D-01, 3.1D-01, 4.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.305898 7 C s 275 -2.735937 10 C s 39 -2.480592 2 C s 101 -2.298836 4 C s 43 -1.495839 2 C s 102 -1.376926 4 C px 278 0.886683 10 C pz 97 0.801713 4 C s 276 0.772504 10 C px 35 0.678726 2 C s Vector 361 Occ=0.000000D+00 E= 6.353470D+00 MO Center= 3.0D-02, 1.4D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.260507 10 C s 362 -3.199796 13 C s 358 -2.328756 13 C s 101 2.294532 4 C s 188 -2.233428 7 C s 43 -1.693226 2 C s 184 1.653318 7 C s 39 -1.242752 2 C s 449 0.933647 16 F s 365 0.901516 13 C pz Vector 362 Occ=0.000000D+00 E= 6.368290D+00 MO Center= -7.9D-01, -2.2D-01, -9.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.510507 10 C s 101 -2.819671 4 C s 189 -2.635247 7 C px 278 -1.810504 10 C pz 191 -1.533104 7 C pz 97 1.502122 4 C s 188 -1.462199 7 C s 39 -1.214212 2 C s 102 -1.132425 4 C px 43 -0.997571 2 C s Vector 363 Occ=0.000000D+00 E= 6.382841D+00 MO Center= 6.9D-02, 1.6D-01, 4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.062269 4 C s 188 -3.007268 7 C s 189 1.629547 7 C px 102 1.620488 4 C px 97 -1.259948 4 C s 358 1.097641 13 C s 43 -1.091352 2 C s 184 1.072036 7 C s 39 0.936888 2 C s 275 -0.940634 10 C s Vector 364 Occ=0.000000D+00 E= 6.394564D+00 MO Center= 4.5D-01, -2.3D-01, 8.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.287124 10 C s 188 -2.390268 7 C s 362 -2.369478 13 C s 358 -1.163722 13 C s 97 -1.044862 4 C s 39 0.873127 2 C s 391 0.871013 14 F s 272 -0.819758 10 C px 191 -0.802454 7 C pz 359 -0.798607 13 C px Vector 365 Occ=0.000000D+00 E= 6.401372D+00 MO Center= -9.6D-02, 6.1D-01, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.921013 4 C s 188 -1.504674 7 C s 275 -1.480482 10 C s 39 1.246014 2 C s 97 -1.043923 4 C s 189 0.952279 7 C px 358 -0.875720 13 C s 449 0.793261 16 F s 14 -0.749313 1 F s 43 -0.749761 2 C s Vector 366 Occ=0.000000D+00 E= 6.404191D+00 MO Center= 5.3D-01, 8.8D-02, 1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.448979 7 C s 101 1.399897 4 C s 271 -1.137854 10 C s 360 -1.078014 13 C py 275 0.949257 10 C s 391 -0.938667 14 F s 39 -0.907261 2 C s 189 0.907483 7 C px 329 0.802976 12 F s 272 0.739715 10 C px Vector 367 Occ=0.000000D+00 E= 6.408423D+00 MO Center= 5.2D-02, 3.5D-02, -8.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.270744 13 C s 275 3.109865 10 C s 188 -2.293390 7 C s 271 -1.800968 10 C s 101 1.256996 4 C s 43 -1.084644 2 C s 184 1.059574 7 C s 354 -0.951322 13 C s 210 -0.766759 8 F px 65 0.755180 3 F px Vector 368 Occ=0.000000D+00 E= 6.419010D+00 MO Center= -2.9D-01, -4.3D-02, -5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.778110 4 C s 188 -3.762253 7 C s 275 3.085281 10 C s 43 -1.767858 2 C s 362 -1.693541 13 C s 271 -1.435572 10 C s 102 1.402395 4 C px 358 1.262591 13 C s 184 -1.070533 7 C s 124 0.850567 5 F py Vector 369 Occ=0.000000D+00 E= 6.422282D+00 MO Center= -1.3D-01, -6.4D-01, -5.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.571071 4 C s 275 -1.455232 10 C s 278 0.971489 10 C pz 98 -0.965781 4 C px 184 0.878435 7 C s 102 0.867496 4 C px 189 0.852356 7 C px 130 -0.790725 5 F s 99 -0.767313 4 C py 210 -0.747728 8 F px Vector 370 Occ=0.000000D+00 E= 6.434262D+00 MO Center= 1.2D-01, -1.9D-01, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.788664 7 C s 184 -1.854338 7 C s 362 -1.775859 13 C s 101 1.662141 4 C s 43 -1.507867 2 C s 130 -1.312305 5 F s 100 1.172426 4 C pz 333 -1.113478 12 F s 273 0.986596 10 C py 191 0.925611 7 C pz Vector 371 Occ=0.000000D+00 E= 6.447220D+00 MO Center= 7.6D-01, 3.1D-01, 5.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.285352 4 C s 43 -2.750532 2 C s 275 2.757737 10 C s 188 -2.694854 7 C s 358 2.529991 13 C s 97 -2.093374 4 C s 333 -1.392886 12 F s 273 1.025344 10 C py 186 0.963754 7 C py 278 -0.900131 10 C pz Vector 372 Occ=0.000000D+00 E= 6.453174D+00 MO Center= 2.5D-01, -6.1D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.475805 13 C s 358 2.455144 13 C s 275 -2.335088 10 C s 271 2.166128 10 C s 188 1.548365 7 C s 43 -1.460741 2 C s 187 -1.428070 7 C pz 246 -1.376996 9 F s 416 -0.902793 15 F s 185 0.877018 7 C px Vector 373 Occ=0.000000D+00 E= 6.462195D+00 MO Center= 1.4D-01, -1.0D-02, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.694085 10 C s 358 3.557184 13 C s 101 -1.907093 4 C s 272 1.781256 10 C px 39 -1.717435 2 C s 271 -1.575804 10 C s 362 -1.415869 13 C s 188 -1.368578 7 C s 43 1.159816 2 C s 186 1.089455 7 C py Vector 374 Occ=0.000000D+00 E= 6.508353D+00 MO Center= -8.9D-01, 2.9D-01, 6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.976238 4 C s 188 -6.388262 7 C s 184 2.952317 7 C s 275 2.710501 10 C s 43 -1.935834 2 C s 39 1.891700 2 C s 99 -1.303105 4 C py 445 1.221928 16 F s 271 -1.111840 10 C s 362 -1.032046 13 C s Vector 375 Occ=0.000000D+00 E= 6.521488D+00 MO Center= 4.4D-01, 5.2D-01, 9.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.423036 7 C s 275 -3.471607 10 C s 97 3.427797 4 C s 271 3.004686 10 C s 184 -1.776591 7 C s 130 -1.642376 5 F s 358 -1.324511 13 C s 191 1.269245 7 C pz 39 -1.243515 2 C s 159 -1.074552 6 F s Vector 376 Occ=0.000000D+00 E= 6.527354D+00 MO Center= 2.3D-01, -4.7D-01, -8.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.726140 4 C s 185 1.575695 7 C px 362 -1.543247 13 C s 275 1.456566 10 C s 188 1.390386 7 C s 304 -1.194393 11 F s 246 -1.127998 9 F s 130 -0.931485 5 F s 272 0.845979 10 C px 278 0.802237 10 C pz Vector 377 Occ=0.000000D+00 E= 6.551436D+00 MO Center= 1.4D-01, -2.5D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.816605 10 C s 362 -5.591824 13 C s 188 3.341816 7 C s 101 3.066827 4 C s 43 -2.690484 2 C s 97 2.539217 4 C s 184 2.447090 7 C s 217 -2.154963 8 F s 246 -1.856742 9 F s 278 1.777849 10 C pz Vector 378 Occ=0.000000D+00 E= 6.565564D+00 MO Center= -4.0D-01, -1.6D-01, -1.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.303251 10 C s 101 -3.590184 4 C s 362 -2.890906 13 C s 184 2.798037 7 C s 271 2.559595 10 C s 358 -2.105060 13 C s 97 -1.994136 4 C s 39 -1.872555 2 C s 188 1.815279 7 C s 126 1.607314 5 F s Vector 379 Occ=0.000000D+00 E= 6.575344D+00 MO Center= -1.6D-01, -4.8D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.477251 7 C s 97 3.406379 4 C s 275 -3.405703 10 C s 43 2.045757 2 C s 188 -1.852273 7 C s 271 -1.680168 10 C s 189 1.667779 7 C px 304 1.619525 11 F s 213 1.543482 8 F s 272 -1.535115 10 C px Vector 380 Occ=0.000000D+00 E= 6.582303D+00 MO Center= 1.1D+00, -9.6D-02, -3.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.131186 10 C s 188 8.610280 7 C s 271 -4.301770 10 C s 101 -3.969362 4 C s 184 3.909547 7 C s 362 3.098366 13 C s 333 1.461313 12 F s 304 1.371408 11 F s 191 1.224006 7 C pz 267 1.165501 10 C s Vector 381 Occ=0.000000D+00 E= 6.619515D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.174458 4 C s 43 -5.470774 2 C s 39 -4.835043 2 C s 97 3.764889 4 C s 271 -1.508033 10 C s 184 1.461453 7 C s 103 1.440553 4 C py 358 1.363727 13 C s 14 1.179881 1 F s 246 -1.162618 9 F s Vector 382 Occ=0.000000D+00 E= 6.742246D+00 MO Center= -1.3D+00, 1.2D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.151290 7 C s 275 -2.114595 10 C s 101 1.599938 4 C s 271 -1.551412 10 C s 97 1.465735 4 C s 184 1.288555 7 C s 43 -1.235907 2 C s 39 -1.011564 2 C s 9 1.005482 1 F pz 5 -0.746145 1 F pz Vector 383 Occ=0.000000D+00 E= 6.775040D+00 MO Center= 7.2D-01, -5.8D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.152095 4 C s 101 1.076853 4 C s 385 -1.070653 14 F py 381 0.792018 14 F py 360 0.767365 13 C py 188 -0.739622 7 C s 391 0.630636 14 F s 273 -0.626243 10 C py 356 -0.629347 13 C py 327 0.594388 12 F py Vector 384 Occ=0.000000D+00 E= 6.811410D+00 MO Center= 2.5D-01, -3.8D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.915594 7 C s 100 0.838296 4 C pz 362 -0.692507 13 C s 290 0.680400 10 C dzz 185 -0.660997 7 C px 273 -0.662325 10 C py 275 0.659828 10 C s 211 -0.645703 8 F py 297 -0.606936 11 F px 39 -0.574422 2 C s Vector 385 Occ=0.000000D+00 E= 6.833391D+00 MO Center= 2.1D-01, -9.4D-02, 1.6D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.567667 7 C s 184 1.766620 7 C s 101 -1.546198 4 C s 271 1.231076 10 C s 358 -1.045990 13 C s 442 -1.029203 16 F px 97 -0.977553 4 C s 362 -0.845602 13 C s 186 -0.825152 7 C py 355 -0.801113 13 C px Vector 386 Occ=0.000000D+00 E= 6.884433D+00 MO Center= 1.6D-01, -9.2D-02, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.599331 7 C s 101 -2.816510 4 C s 275 -2.190390 10 C s 184 1.195186 7 C s 43 0.926054 2 C s 115 -0.810329 4 C dyz 297 -0.708495 11 F px 202 0.657575 7 C dyz 186 0.650702 7 C py 200 0.649619 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.940360D+00 MO Center= 5.7D-01, -3.8D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.025592 13 C s 39 0.962926 2 C s 275 -0.892225 10 C s 211 0.886108 8 F py 362 0.863535 13 C s 97 0.773941 4 C s 288 0.741864 10 C dyy 327 0.723501 12 F py 99 0.707655 4 C py 241 -0.688132 9 F pz Vector 388 Occ=0.000000D+00 E= 8.668765D+00 MO Center= 8.2D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.829341 13 C s 271 -9.784694 10 C s 354 3.301455 13 C s 372 -3.115782 13 C dxx 375 -3.097416 13 C dyy 377 -3.049708 13 C dzz 184 2.579054 7 C s 366 -2.530465 13 C dxx 369 -2.532521 13 C dyy 371 -2.487880 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677102D+00 MO Center= 3.4D-02, -3.2D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.490552 7 C s 97 -8.471078 4 C s 271 -4.748975 10 C s 358 -3.676017 13 C s 180 2.876518 7 C s 203 -2.812090 7 C dzz 198 -2.793395 7 C dxx 201 -2.775931 7 C dyy 195 -2.262024 7 C dyy 197 -2.240975 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.700024D+00 MO Center= -1.2D+00, 6.5D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.626643 2 C s 97 -6.656159 4 C s 271 4.505195 10 C s 184 -3.916697 7 C s 35 3.386738 2 C s 53 -3.014322 2 C dxx 58 -2.873401 2 C dzz 56 -2.854901 2 C dyy 101 -2.587653 4 C s 47 -2.483191 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722769D+00 MO Center= -6.4D-01, 2.4D-01, -3.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.016374 4 C s 39 5.218343 2 C s 271 -4.944330 10 C s 358 -3.851997 13 C s 35 3.183049 2 C s 93 2.821531 4 C s 101 -2.204991 4 C s 114 -2.154128 4 C dyy 116 -2.131635 4 C dzz 267 -2.081102 10 C s Vector 392 Occ=0.000000D+00 E= 8.771061D+00 MO Center= 3.1D-01, -1.7D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.749531 7 C s 271 6.475288 10 C s 97 3.876049 4 C s 180 3.292662 7 C s 267 3.118729 10 C s 93 2.473317 4 C s 192 -1.951272 7 C dxx 198 -1.945805 7 C dxx 197 -1.933932 7 C dzz 203 -1.933934 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.984155D+00 MO Center= 3.5D-01, -3.7D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.717662 4 C s 188 -1.286150 7 C s 271 1.113652 10 C s 275 1.057984 10 C s 184 -1.001130 7 C s 39 -0.977251 2 C s 397 -0.951822 14 F dxz 457 0.810024 16 F dyz 101 0.796432 4 C s 428 -0.540366 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993571D+00 MO Center= 7.8D-01, -6.9D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.900285 10 C s 97 0.797944 4 C s 428 -0.756413 15 F dyz 39 -0.627397 2 C s 188 0.609335 7 C s 395 0.567790 14 F dxx 184 -0.541732 7 C s 400 -0.538518 14 F dzz 251 -0.486875 9 F dxy 43 -0.466033 2 C s Vector 395 Occ=0.000000D+00 E= 9.008320D+00 MO Center= 5.1D-01, 8.4D-02, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.359827 2 C s 188 -1.137131 7 C s 358 -0.970215 13 C s 184 -0.864962 7 C s 425 0.813661 15 F dxy 457 0.748534 16 F dyz 454 0.656221 16 F dxy 14 -0.589041 1 F s 97 -0.567780 4 C s 426 -0.494618 15 F dxz Vector 396 Occ=0.000000D+00 E= 9.010383D+00 MO Center= -9.2D-01, -2.6D-01, -8.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.100891 7 C s 97 -0.976270 4 C s 101 -0.700244 4 C s 39 0.648950 2 C s 136 0.635535 5 F dxz 138 -0.626734 5 F dyz 184 0.583574 7 C s 167 -0.580051 6 F dyz 187 0.517230 7 C pz 165 0.427733 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.011197D+00 MO Center= -1.7D-01, 2.6D-01, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.093388 13 C s 78 -0.716927 3 F dxz 271 -0.696252 10 C s 457 -0.479566 16 F dyz 20 -0.469977 1 F dxz 77 -0.432074 3 F dxy 273 0.425967 10 C py 312 -0.420539 11 F dyz 397 0.399947 14 F dxz 329 -0.375846 12 F s Vector 398 Occ=0.000000D+00 E= 9.021575D+00 MO Center= 9.0D-01, 1.8D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.396789 13 C s 39 1.170334 2 C s 97 1.165263 4 C s 188 1.057525 7 C s 312 -1.035475 11 F dyz 339 0.903538 12 F dxz 362 -0.841475 13 C s 275 0.744470 10 C s 213 0.553002 8 F s 318 0.505115 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023274D+00 MO Center= 4.5D-01, -3.1D-01, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.792041 9 F dxy 223 0.745697 8 F dxz 188 -0.681090 7 C s 39 0.637830 2 C s 275 0.626671 10 C s 101 0.574011 4 C s 271 0.501351 10 C s 126 0.448237 5 F s 329 0.439030 12 F s 78 -0.423546 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025336D+00 MO Center= 2.7D-01, -2.8D-01, -6.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.818609 4 C s 358 -0.732092 13 C s 188 0.679876 7 C s 164 0.577387 6 F dxy 184 0.539262 7 C s 312 -0.530201 11 F dyz 35 0.491837 2 C s 165 -0.475320 6 F dxz 223 0.450016 8 F dxz 135 -0.428009 5 F dxy Vector 401 Occ=0.000000D+00 E= 9.068015D+00 MO Center= -1.1D-01, 5.1D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.674101 10 C s 39 -0.578278 2 C s 80 0.552965 3 F dyz 362 0.545363 13 C s 101 -0.523987 4 C s 72 0.467412 3 F s 164 0.438215 6 F dxy 285 -0.438878 10 C dxx 77 0.431328 3 F dxy 275 -0.420092 10 C s Vector 402 Occ=0.000000D+00 E= 9.084625D+00 MO Center= 9.8D-02, -3.4D-01, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.031873 13 C s 275 0.866279 10 C s 251 -0.525423 9 F dxy 135 0.506191 5 F dxy 39 -0.480285 2 C s 223 0.476456 8 F dxz 101 -0.471279 4 C s 271 -0.445045 10 C s 329 0.422963 12 F s 273 -0.419771 10 C py Vector 403 Occ=0.000000D+00 E= 9.086621D+00 MO Center= -6.7D-01, 8.3D-01, -9.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.329315 10 C s 271 1.149454 10 C s 77 0.885761 3 F dxy 43 -0.813084 2 C s 101 0.741812 4 C s 362 -0.743318 13 C s 19 -0.624234 1 F dxy 80 0.625920 3 F dyz 246 -0.586548 9 F s 180 -0.514147 7 C s Vector 404 Occ=0.000000D+00 E= 9.098715D+00 MO Center= 3.2D-01, -6.4D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.925704 14 F dxy 397 0.814085 14 F dxz 180 0.521035 7 C s 39 -0.517438 2 C s 425 -0.489374 15 F dxy 358 -0.481947 13 C s 402 -0.469742 14 F dxy 164 0.467082 6 F dxy 428 -0.439655 15 F dyz 403 -0.420005 14 F dxz Vector 405 Occ=0.000000D+00 E= 9.106455D+00 MO Center= 3.1D-01, 7.1D-02, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.190212 7 C s 39 -0.914337 2 C s 101 -0.704831 4 C s 275 0.689279 10 C s 455 0.668591 16 F dxz 180 0.647567 7 C s 362 -0.558104 13 C s 397 0.538834 14 F dxz 271 0.518126 10 C s 339 -0.506928 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.115118D+00 MO Center= -7.3D-01, 3.8D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.454051 13 C s 97 -0.845052 4 C s 184 0.756433 7 C s 19 0.742957 1 F dxy 180 -0.601351 7 C s 333 -0.562074 12 F s 185 -0.495500 7 C px 275 -0.496568 10 C s 466 0.469365 17 H s 360 0.420697 13 C py Vector 407 Occ=0.000000D+00 E= 9.120181D+00 MO Center= -6.0D-01, 3.2D-01, -6.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.227725 4 C s 19 -0.995446 1 F dxy 358 -0.810903 13 C s 362 -0.767475 13 C s 275 0.752015 10 C s 164 -0.729501 6 F dxy 271 0.677516 10 C s 77 -0.539210 3 F dxy 101 0.540291 4 C s 25 0.519332 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126635D+00 MO Center= 4.9D-01, -2.0D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.825918 13 C s 101 1.760377 4 C s 271 1.320504 10 C s 354 0.681410 13 C s 43 -0.649543 2 C s 362 -0.576945 13 C s 93 0.572225 4 C s 217 -0.514323 8 F s 189 0.501453 7 C px 361 0.503572 13 C pz Vector 409 Occ=0.000000D+00 E= 9.134729D+00 MO Center= -3.6D-01, -1.6D-01, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.354328 10 C s 101 0.879101 4 C s 362 -0.701001 13 C s 338 -0.645628 12 F dxy 39 -0.627728 2 C s 43 -0.628336 2 C s 97 -0.621586 4 C s 188 -0.589518 7 C s 100 -0.554930 4 C pz 223 -0.542635 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.141058D+00 MO Center= 8.1D-01, 1.4D-01, -5.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.409321 10 C s 43 0.911574 2 C s 39 0.901178 2 C s 101 -0.735709 4 C s 309 -0.726824 11 F dxy 251 0.711983 9 F dxy 97 -0.654317 4 C s 186 -0.652621 7 C py 252 0.626306 9 F dxz 362 -0.609730 13 C s Vector 411 Occ=0.000000D+00 E= 9.147250D+00 MO Center= 5.1D-01, -1.7D-01, 7.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.901923 4 C s 358 0.869505 13 C s 43 -0.796399 2 C s 188 0.682046 7 C s 304 0.634056 11 F s 184 -0.596743 7 C s 354 -0.596922 13 C s 271 -0.567397 10 C s 339 -0.508837 12 F dxz 93 -0.495247 4 C s Vector 412 Occ=0.000000D+00 E= 9.148855D+00 MO Center= -4.9D-01, 2.1D-01, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.588997 4 C s 77 -0.673909 3 F dxy 184 0.672494 7 C s 35 0.663289 2 C s 39 -0.633057 2 C s 354 0.603989 13 C s 358 -0.599937 13 C s 93 -0.562096 4 C s 19 -0.517684 1 F dxy 164 0.490351 6 F dxy Vector 413 Occ=0.000000D+00 E= 9.164023D+00 MO Center= -4.6D-01, 8.2D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.506063 4 C s 39 -1.105893 2 C s 97 1.034105 4 C s 358 0.905926 13 C s 42 -0.625311 2 C pz 338 -0.605366 12 F dxy 188 -0.589037 7 C s 43 -0.539880 2 C s 19 -0.528512 1 F dxy 81 -0.490858 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.171818D+00 MO Center= 2.7D-01, -2.3D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.574869 10 C s 267 -1.196356 10 C s 275 1.072472 10 C s 39 0.628245 2 C s 304 -0.545994 11 F s 101 -0.538948 4 C s 333 -0.526720 12 F s 285 -0.481044 10 C dxx 428 -0.473392 15 F dyz 288 -0.468717 10 C dyy Vector 415 Occ=0.000000D+00 E= 9.181203D+00 MO Center= -1.0D-01, -2.5D-02, -1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.980097 7 C s 97 -1.599643 4 C s 271 -1.562710 10 C s 180 -1.333018 7 C s 101 0.891378 4 C s 201 -0.836874 7 C dyy 203 -0.787202 7 C dzz 275 0.767608 10 C s 100 -0.742876 4 C pz 198 -0.702806 7 C dxx Vector 416 Occ=0.000000D+00 E= 9.187586D+00 MO Center= -1.8D-02, 1.0D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.342639 7 C s 271 -1.758956 10 C s 272 0.980772 10 C px 180 -0.905175 7 C s 100 0.734086 4 C pz 338 -0.687782 12 F dxy 273 -0.653011 10 C py 39 -0.601750 2 C s 97 -0.597135 4 C s 309 0.543702 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.216610D+00 MO Center= 1.4D-02, -3.6D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.053846 10 C s 39 1.965864 2 C s 358 -1.368340 13 C s 186 -0.875107 7 C py 35 -0.791615 2 C s 242 0.723865 9 F s 267 0.716743 10 C s 187 0.691098 7 C pz 213 -0.628444 8 F s 184 -0.588513 7 C s Vector 418 Occ=0.000000D+00 E= 9.221028D+00 MO Center= 4.8D-01, -3.6D-01, -9.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.431054 10 C s 188 2.201107 7 C s 97 2.082089 4 C s 358 -1.715630 13 C s 275 -1.116672 10 C s 223 0.895491 8 F dxz 267 -0.782109 10 C s 100 -0.771434 4 C pz 300 -0.741379 11 F s 155 -0.736260 6 F s Vector 419 Occ=0.000000D+00 E= 9.226741D+00 MO Center= -1.5D-01, -7.6D-02, 7.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.899158 4 C s 271 -2.089805 10 C s 101 -1.175208 4 C s 93 -1.086362 4 C s 184 -0.875696 7 C s 267 0.866351 10 C s 358 0.842503 13 C s 185 0.766774 7 C px 242 -0.681421 9 F s 213 0.661151 8 F s Vector 420 Occ=0.000000D+00 E= 9.241327D+00 MO Center= 6.7D-01, -3.0D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.416204 4 C s 271 -1.409843 10 C s 184 -1.114966 7 C s 359 -0.864858 13 C px 275 -0.778033 10 C s 457 0.751832 16 F dyz 101 0.733012 4 C s 43 -0.645247 2 C s 396 -0.638927 14 F dxy 429 -0.604398 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.257066D+00 MO Center= 5.7D-01, -4.7D-02, 1.7D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.526550 10 C s 184 -1.197548 7 C s 275 -0.902079 10 C s 455 -0.815730 16 F dxz 329 -0.789859 12 F s 428 -0.785189 15 F dyz 399 0.704188 14 F dyz 188 0.587500 7 C s 457 -0.583706 16 F dyz 272 -0.572426 10 C px Vector 422 Occ=0.000000D+00 E= 9.299371D+00 MO Center= -9.7D-01, 8.9D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.696296 4 C s 39 1.631127 2 C s 271 -1.127602 10 C s 78 0.734458 3 F dxz 93 -0.737456 4 C s 275 0.724538 10 C s 80 -0.708020 3 F dyz 184 -0.641637 7 C s 40 0.630724 2 C px 101 0.602670 4 C s Vector 423 Occ=0.000000D+00 E= 9.308580D+00 MO Center= -1.1D+00, 2.9D-01, -6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.112845 10 C s 184 -1.766131 7 C s 358 -1.447909 13 C s 97 1.358838 4 C s 20 -0.711337 1 F dxz 180 0.579694 7 C s 225 0.559530 8 F dyz 267 -0.558851 10 C s 19 -0.551757 1 F dxy 93 -0.521659 4 C s Vector 424 Occ=0.000000D+00 E= 9.317325D+00 MO Center= 2.1D-01, 4.0D-02, -3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.429394 7 C s 39 -0.721211 2 C s 274 0.692708 10 C pz 341 -0.675522 12 F dyz 271 -0.604083 10 C s 310 -0.539744 11 F dxz 251 -0.528497 9 F dxy 43 -0.521027 2 C s 20 0.516718 1 F dxz 222 0.515199 8 F dxy Vector 425 Occ=0.000000D+00 E= 9.340823D+00 MO Center= 3.9D-01, 1.7D-01, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.327554 7 C s 97 -1.043648 4 C s 341 0.876541 12 F dyz 362 -0.648032 13 C s 180 -0.581515 7 C s 347 -0.567087 12 F dyz 275 0.552352 10 C s 101 0.541886 4 C s 225 -0.528654 8 F dyz 358 0.500031 13 C s Vector 426 Occ=0.000000D+00 E= 9.376431D+00 MO Center= 2.9D-01, -3.8D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.280454 7 C s 39 -1.509003 2 C s 271 1.504104 10 C s 358 -1.162755 13 C s 180 -0.989040 7 C s 310 0.860909 11 F dxz 267 -0.769052 10 C s 35 0.641632 2 C s 316 -0.571550 11 F dxz 399 -0.559421 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.418750D+00 MO Center= 7.2D-01, -3.0D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.293230 7 C s 271 -2.137794 10 C s 97 1.382609 4 C s 39 -1.349915 2 C s 267 1.092481 10 C s 180 -1.078171 7 C s 399 0.727576 14 F dyz 310 0.701301 11 F dxz 455 0.575785 16 F dxz 358 -0.561007 13 C s Vector 428 Occ=0.000000D+00 E= 9.432585D+00 MO Center= 2.1D-01, 2.5D-01, -6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.143727 4 C s 271 -1.049935 10 C s 188 -0.879193 7 C s 275 -0.836190 10 C s 289 -0.748084 10 C dyz 185 -0.723587 7 C px 310 -0.722972 11 F dxz 184 0.701870 7 C s 55 -0.646002 2 C dxz 115 0.568240 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.452818D+00 MO Center= 6.6D-01, -3.5D-01, -3.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115791 4 C s 271 -1.398628 10 C s 222 -1.080295 8 F dxy 358 1.084670 13 C s 341 -1.000641 12 F dyz 93 -0.886269 4 C s 184 -0.860878 7 C s 228 0.742183 8 F dxy 347 0.693767 12 F dyz 98 0.604598 4 C px Vector 430 Occ=0.000000D+00 E= 9.511740D+00 MO Center= -5.5D-01, -1.1D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.711317 7 C s 275 -1.278376 10 C s 115 1.121677 4 C dyz 113 -0.844228 4 C dxz 39 -0.720867 2 C s 271 0.705151 10 C s 57 0.691355 2 C dyz 199 0.640838 7 C dxy 200 -0.637669 7 C dxz 55 -0.617493 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549035D+00 MO Center= -6.5D-01, 6.0D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.019299 4 C s 184 -1.983586 7 C s 188 1.957868 7 C s 39 -1.925404 2 C s 101 -1.024582 4 C s 271 1.023242 10 C s 358 -0.912464 13 C s 116 -0.854922 4 C dzz 58 0.763528 2 C dzz 165 -0.735408 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.578289D+00 MO Center= 3.1D-01, 5.3D-01, -8.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.827434 10 C s 101 -1.202354 4 C s 271 -1.207508 10 C s 97 1.061462 4 C s 39 -0.854936 2 C s 184 0.841025 7 C s 286 -0.826548 10 C dxy 338 0.809575 12 F dxy 358 0.794593 13 C s 188 -0.788222 7 C s Vector 433 Occ=0.000000D+00 E= 9.604800D+00 MO Center= 3.3D-02, 2.3D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.570227 4 C s 39 -1.120058 2 C s 271 -0.808101 10 C s 338 -0.792113 12 F dxy 225 -0.777064 8 F dyz 286 0.754454 10 C dxy 202 0.705781 7 C dyz 112 -0.631537 4 C dxy 267 0.624288 10 C s 344 0.611552 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.610398D+00 MO Center= -4.5D-01, -2.9D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.292710 4 C s 200 1.010645 7 C dxz 112 -0.890299 4 C dxy 113 0.834797 4 C dxz 93 -0.815080 4 C s 39 -0.709755 2 C s 202 -0.683676 7 C dyz 225 0.670667 8 F dyz 289 -0.654246 10 C dyz 252 -0.564236 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657195D+00 MO Center= 6.5D-01, -2.5D-01, 1.7D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.367690 13 C s 373 -1.068194 13 C dxy 372 -0.986386 13 C dxx 396 0.888465 14 F dxy 416 0.889663 15 F s 290 0.744121 10 C dzz 402 -0.716168 14 F dxy 287 0.634109 10 C dxz 426 -0.635070 15 F dxz 419 -0.577040 15 F pz Vector 436 Occ=0.000000D+00 E= 9.676389D+00 MO Center= 5.5D-01, -3.8D-01, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.198584 13 C dyz 184 1.164162 7 C s 455 1.028738 16 F dxz 275 0.950941 10 C s 445 0.927393 16 F s 373 0.919319 13 C dxy 271 -0.895951 10 C s 461 -0.866669 16 F dxz 289 0.828597 10 C dyz 287 -0.802175 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.736113D+00 MO Center= 1.6D-02, -1.6D-01, 7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.010714 13 C s 184 2.655107 7 C s 271 -2.351539 10 C s 275 2.307572 10 C s 362 -1.582980 13 C s 97 -1.482755 4 C s 375 -1.476890 13 C dyy 372 -1.337941 13 C dxx 387 1.298436 14 F s 39 1.289892 2 C s Vector 438 Occ=0.000000D+00 E= 9.756341D+00 MO Center= -6.8D-01, 3.1D-01, -7.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.561551 13 C s 39 -3.007049 2 C s 275 1.888843 10 C s 97 1.703208 4 C s 68 -1.340797 3 F s 362 -1.269276 13 C s 375 -1.268839 13 C dyy 271 -1.203872 10 C s 372 -1.205743 13 C dxx 58 1.104284 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775439D+00 MO Center= -1.2D+00, 1.5D+00, -6.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.039102 1 F s 101 1.830948 4 C s 42 -1.607748 2 C pz 68 -1.600316 3 F s 43 -1.258920 2 C s 100 -1.259069 4 C pz 188 1.197609 7 C s 22 -1.123764 1 F dyz 38 -1.126736 2 C pz 57 -1.109928 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795875D+00 MO Center= 5.2D-01, 9.3D-02, 1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.902042 11 F s 329 -1.801223 12 F s 188 -1.555995 7 C s 273 1.527101 10 C py 362 1.491411 13 C s 97 -1.269044 4 C s 275 -1.270407 10 C s 155 1.184938 6 F s 304 1.186674 11 F s 184 1.156142 7 C s Vector 441 Occ=0.000000D+00 E= 9.806702D+00 MO Center= 1.4D-01, 1.3D-01, -3.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.383079 12 F s 126 -1.880642 5 F s 242 1.553880 9 F s 100 1.542145 4 C pz 273 -1.520169 10 C py 155 1.404663 6 F s 331 -1.271393 12 F py 275 -1.157939 10 C s 416 1.149883 15 F s 186 -1.109171 7 C py Vector 442 Occ=0.000000D+00 E= 9.819920D+00 MO Center= 9.3D-02, -1.1D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.797055 10 C s 126 2.121258 5 F s 300 1.987687 11 F s 100 -1.434553 4 C pz 272 -1.351948 10 C px 285 -1.316841 10 C dxx 416 1.136854 15 F s 101 -1.119305 4 C s 288 -1.006695 10 C dyy 301 -0.970206 11 F px Vector 443 Occ=0.000000D+00 E= 9.832445D+00 MO Center= 3.8D-01, -1.0D+00, -6.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.935375 8 F s 186 2.390350 7 C py 271 -1.961724 10 C s 39 -1.944534 2 C s 184 1.730957 7 C s 242 -1.611265 9 F s 215 1.535174 8 F py 201 -1.315208 7 C dyy 97 1.265205 4 C s 101 -1.171317 4 C s Vector 444 Occ=0.000000D+00 E= 9.848249D+00 MO Center= -3.4D-01, -3.2D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.293633 4 C s 155 2.087312 6 F s 387 1.582787 14 F s 360 1.402596 13 C py 68 1.199967 3 F s 116 -1.183526 4 C dzz 271 -1.110123 10 C s 445 -1.055450 16 F s 100 1.035969 4 C pz 158 0.956721 6 F pz Vector 445 Occ=0.000000D+00 E= 9.855478D+00 MO Center= 7.3D-01, -1.1D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.296212 7 C s 242 2.661352 9 F s 416 -1.993522 15 F s 358 -1.943285 13 C s 187 1.740418 7 C pz 359 1.652029 13 C px 101 -1.483418 4 C s 43 1.471905 2 C s 203 -1.318891 7 C dzz 449 1.223722 16 F s Vector 446 Occ=0.000000D+00 E= 9.869421D+00 MO Center= 5.2D-01, -3.4D-01, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.220438 7 C s 184 -1.749049 7 C s 242 -1.578997 9 F s 213 -1.570308 8 F s 445 1.564844 16 F s 271 1.434276 10 C s 300 1.107552 11 F s 359 1.066743 13 C px 329 -1.030586 12 F s 201 0.988311 7 C dyy Vector 447 Occ=0.000000D+00 E= 9.879719D+00 MO Center= 6.9D-01, -3.4D-01, 6.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.500317 10 C s 97 -2.166945 4 C s 275 -2.169847 10 C s 300 1.897292 11 F s 387 1.818752 14 F s 358 -1.384531 13 C s 155 -1.358433 6 F s 272 -1.348029 10 C px 285 -1.295867 10 C dxx 416 -1.276515 15 F s Vector 448 Occ=0.000000D+00 E= 2.298996D+01 MO Center= -9.5D-01, 1.2D+00, -7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.666213 3 F s 275 -5.634233 10 C s 6 -4.344803 1 F s 188 4.140560 7 C s 101 -4.108798 4 C s 68 3.965903 3 F s 10 -3.113629 1 F s 362 2.576603 13 C s 76 -2.268081 3 F dxx 79 -2.273275 3 F dyy Vector 449 Occ=0.000000D+00 E= 2.301391D+01 MO Center= 1.3D+00, 1.7D-03, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.747400 15 F s 416 4.967768 15 F s 441 -3.752681 16 F s 445 -2.766692 16 F s 424 -2.721751 15 F dxx 429 -2.717820 15 F dzz 296 2.700934 11 F s 427 -2.708419 15 F dyy 275 -2.625271 10 C s 433 -2.295696 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306617D+01 MO Center= 2.5D-01, -5.5D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.777749 14 F s 101 -5.061284 4 C s 387 4.335106 14 F s 441 -3.473216 16 F s 412 -3.078630 15 F s 445 -2.527121 16 F s 395 -2.335324 14 F dxx 398 -2.341248 14 F dyy 400 -2.332740 14 F dzz 416 -2.312336 15 F s Vector 451 Occ=0.000000D+00 E= 2.316596D+01 MO Center= -1.4D-01, -1.9D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.233549 6 F s 296 4.268422 11 F s 155 4.025762 6 F s 300 3.318459 11 F s 64 -3.241139 3 F s 188 -2.984359 7 C s 101 2.591610 4 C s 68 -2.346038 3 F s 43 -2.200054 2 C s 163 -2.121582 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323425D+01 MO Center= -1.7D-01, 1.6D-01, -9.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.807901 9 F s 242 4.268928 9 F s 6 4.080533 1 F s 209 -3.340258 8 F s 10 3.034190 1 F s 213 -2.969333 8 F s 43 2.635544 2 C s 64 2.320598 3 F s 151 2.238021 6 F s 155 2.027155 6 F s Vector 453 Occ=0.000000D+00 E= 2.327807D+01 MO Center= 3.1D-01, 1.7D-01, -3.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.458384 11 F s 300 3.952366 11 F s 64 3.106259 3 F s 325 -3.040595 12 F s 151 -2.937669 6 F s 43 2.816331 2 C s 329 -2.706374 12 F s 155 -2.617455 6 F s 68 2.479300 3 F s 122 2.390302 5 F s Vector 454 Occ=0.000000D+00 E= 2.331524D+01 MO Center= 7.4D-03, -3.3D-01, 5.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.798025 8 F s 383 3.813399 14 F s 275 -3.597069 10 C s 213 3.525821 8 F s 6 3.424212 1 F s 188 3.167179 7 C s 387 3.181815 14 F s 441 3.007830 16 F s 10 2.963239 1 F s 362 2.693181 13 C s Vector 455 Occ=0.000000D+00 E= 2.336886D+01 MO Center= -2.4D-02, -8.7D-02, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.008793 16 F s 445 4.163273 16 F s 383 3.299663 14 F s 6 -2.965737 1 F s 238 2.907334 9 F s 387 2.726275 14 F s 242 2.665975 9 F s 362 2.664975 13 C s 101 -2.602050 4 C s 10 -2.368833 1 F s Vector 456 Occ=0.000000D+00 E= 2.348576D+01 MO Center= 2.3D-01, -3.9D-01, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.794678 7 C s 275 -9.342815 10 C s 101 -9.209996 4 C s 238 4.003367 9 F s 209 3.969048 8 F s 122 -3.585184 5 F s 325 -3.341352 12 F s 242 3.304092 9 F s 213 3.252024 8 F s 126 -3.096156 5 F s Vector 457 Occ=0.000000D+00 E= 2.351992D+01 MO Center= -3.5D-01, -1.5D-01, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.558509 4 C s 275 -11.204596 10 C s 43 -6.248851 2 C s 122 5.238811 5 F s 362 5.201958 13 C s 126 4.967302 5 F s 325 -4.204771 12 F s 329 -3.955196 12 F s 151 3.095259 6 F s 97 -3.073086 4 C s Vector 458 Occ=0.000000D+00 E= 2.354622D+01 MO Center= 4.3D-01, -2.3D-02, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.893832 7 C s 362 -5.707950 13 C s 275 4.956786 10 C s 325 4.181726 12 F s 184 -4.019652 7 C s 329 3.988030 12 F s 238 3.787405 9 F s 242 3.786634 9 F s 209 3.663001 8 F s 43 -3.637419 2 C s Vector 459 Occ=0.000000D+00 E= 3.557631D+01 MO Center= -8.4D-01, 3.3D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.703398 2 C s 97 6.934925 4 C s 184 6.139944 7 C s 35 3.362469 2 C s 271 3.066962 10 C s 358 3.074291 13 C s 31 -3.030270 2 C s 93 2.334186 4 C s 56 -2.273707 2 C dyy 89 -2.268235 4 C s Vector 460 Occ=0.000000D+00 E= 3.579659D+01 MO Center= 1.1D-01, 2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.093781 10 C s 39 -8.001401 2 C s 358 6.037813 13 C s 184 4.158989 7 C s 263 -2.899944 10 C s 267 2.714941 10 C s 290 -2.618830 10 C dzz 31 2.544118 2 C s 285 -2.478449 10 C dxx 354 2.404693 13 C s Vector 461 Occ=0.000000D+00 E= 3.600602D+01 MO Center= -2.2D-01, -9.6D-02, 3.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.662515 13 C s 97 -8.745847 4 C s 39 7.906030 2 C s 184 -3.557664 7 C s 350 -3.170341 13 C s 375 -2.974820 13 C dyy 377 -2.979262 13 C dzz 372 -2.949083 13 C dxx 89 2.491709 4 C s 354 2.416492 13 C s Vector 462 Occ=0.000000D+00 E= 3.636001D+01 MO Center= -3.1D-01, -1.6D-01, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.705600 4 C s 358 8.354624 13 C s 184 -6.414208 7 C s 39 -5.737942 2 C s 271 -5.682220 10 C s 89 -3.145630 4 C s 116 -3.018546 4 C dzz 114 -2.937629 4 C dyy 111 -2.907256 4 C dxx 93 2.394093 4 C s Vector 463 Occ=0.000000D+00 E= 3.638590D+01 MO Center= 5.9D-01, -1.8D-01, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.503038 7 C s 271 -11.769717 10 C s 358 4.502507 13 C s 97 -3.630457 4 C s 176 -3.301255 7 C s 201 -3.200290 7 C dyy 198 -3.172271 7 C dxx 39 -3.145982 2 C s 203 -3.135433 7 C dzz 263 2.998316 10 C s Vector 464 Occ=0.000000D+00 E= 8.518327D+01 MO Center= -6.7D-01, 1.2D+00, -4.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.536074 10 C s 101 3.656841 4 C s 64 -3.396391 3 F s 68 -3.318138 3 F s 188 -3.315397 7 C s 60 2.760418 3 F s 6 2.690689 1 F s 10 2.659223 1 F s 362 -2.322646 13 C s 2 -2.196518 1 F s Vector 465 Occ=0.000000D+00 E= 8.525420D+01 MO Center= 9.3D-01, 1.5D-01, 1.8D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.010333 10 C s 416 -3.848147 15 F s 412 -3.715088 15 F s 408 3.031930 15 F s 188 -2.517770 7 C s 445 2.505851 16 F s 441 2.381999 16 F s 407 -1.985311 15 F s 437 -1.964438 16 F s 300 -1.820455 11 F s Vector 466 Occ=0.000000D+00 E= 8.543985D+01 MO Center= 2.3D-01, -6.4D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.149741 4 C s 387 -3.809453 14 F s 383 -3.621981 14 F s 379 2.962489 14 F s 43 -2.218279 2 C s 445 2.212786 16 F s 441 2.174737 16 F s 416 2.080925 15 F s 412 1.962628 15 F s 378 -1.935875 14 F s Vector 467 Occ=0.000000D+00 E= 8.578037D+01 MO Center= -2.4D-01, -1.6D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.578543 6 F s 151 3.286159 6 F s 300 2.747175 11 F s 147 -2.684678 6 F s 296 2.517555 11 F s 68 -2.098581 3 F s 64 -2.060889 3 F s 188 -2.049531 7 C s 292 -2.059441 11 F s 43 -1.986430 2 C s Vector 468 Occ=0.000000D+00 E= 8.607865D+01 MO Center= -3.8D-01, 4.5D-01, -8.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.403155 9 F s 43 3.075805 2 C s 10 2.975634 1 F s 6 2.791874 1 F s 238 2.663207 9 F s 2 -2.252577 1 F s 68 2.232658 3 F s 234 -2.236368 9 F s 64 1.965905 3 F s 213 -1.945969 8 F s Vector 469 Occ=0.000000D+00 E= 8.623897D+01 MO Center= 4.8D-01, -4.9D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.432478 11 F s 296 2.724211 11 F s 43 2.573775 2 C s 329 -2.507140 12 F s 155 -2.354615 6 F s 292 -2.268560 11 F s 213 2.252100 8 F s 101 -2.019710 4 C s 126 1.957332 5 F s 275 1.935203 10 C s Vector 470 Occ=0.000000D+00 E= 8.640778D+01 MO Center= 4.2D-02, -3.0D-01, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.679271 10 C s 213 3.656744 8 F s 10 2.955511 1 F s 188 2.802429 7 C s 209 2.776725 8 F s 6 2.435096 1 F s 205 -2.325046 8 F s 362 2.192253 13 C s 387 2.178733 14 F s 2 -2.012003 1 F s Vector 471 Occ=0.000000D+00 E= 8.652276D+01 MO Center= 1.2D-01, -2.3D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.304537 16 F s 101 -3.873278 4 C s 441 3.670559 16 F s 437 -2.994501 16 F s 362 2.871916 13 C s 387 2.685970 14 F s 188 2.442557 7 C s 383 2.332012 14 F s 242 2.302487 9 F s 436 1.933558 16 F s Vector 472 Occ=0.000000D+00 E= 8.691843D+01 MO Center= 3.6D-01, -3.1D-01, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.284262 7 C s 275 -9.724467 10 C s 101 -8.122164 4 C s 242 2.892592 9 F s 213 2.798976 8 F s 329 -2.812314 12 F s 238 2.532038 9 F s 126 -2.510973 5 F s 209 2.490594 8 F s 325 -2.314955 12 F s Vector 473 Occ=0.000000D+00 E= 8.707526D+01 MO Center= -2.9D-01, -9.0D-02, -1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.540832 4 C s 275 -10.972795 10 C s 43 -5.619031 2 C s 362 5.558737 13 C s 126 4.405195 5 F s 329 -3.837970 12 F s 122 3.281609 5 F s 325 -2.883301 12 F s 118 -2.736396 5 F s 97 -2.695982 4 C s Vector 474 Occ=0.000000D+00 E= 8.720128D+01 MO Center= 2.8D-01, -1.8D-01, -4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.243487 7 C s 362 -4.833733 13 C s 43 -3.954458 2 C s 184 -3.886982 7 C s 242 3.659965 9 F s 213 3.381800 8 F s 275 3.350685 10 C s 329 3.316642 12 F s 126 3.054130 5 F s 238 2.532005 9 F s center of mass -------------- x = 0.03783896 y = -0.00044426 z = 0.03171373 moments of inertia (a.u.) ------------------ 3446.835203779311 320.243499074748 -774.494701926110 320.243499074748 3947.262613202131 230.880031779169 -774.494701926110 230.880031779169 2938.221024627939 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.679501 -1.180326 -1.180326 1.681151 1 0 1 0 0.099645 -0.516128 -0.516128 1.131901 1 0 0 1 -0.072265 -1.252621 -1.252621 2.432978 2 2 0 0 -60.219637 -448.322431 -448.322431 836.425225 2 1 1 0 -1.481638 79.178351 79.178351 -159.838340 2 1 0 1 1.928630 -188.397185 -188.397185 378.722999 2 0 2 0 -65.721342 -323.742086 -323.742086 581.762831 2 0 1 1 -0.550331 56.422434 56.422434 -113.395200 2 0 0 2 -65.230980 -565.441935 -565.441935 1065.652890 Line search: step= 1.00 grad=-4.3D-05 hess= 9.5D-06 energy= -1289.819143 mode=downhill new step= 2.28 predicted energy= -1289.819158 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58049293 1.83591293 0.11602291 2 C 6.0000 -1.73557991 1.18150368 -1.05634018 3 F 9.0000 -1.10667792 1.87247604 -2.03166296 4 C 6.0000 -1.16984447 -0.25161649 -0.96075621 5 F 9.0000 -1.79079355 -0.86703879 0.07484177 6 F 9.0000 -1.53940443 -0.88087925 -2.10369132 7 C 6.0000 0.36651591 -0.48672524 -0.82307928 8 F 9.0000 0.55318149 -1.82339145 -0.84899307 9 F 9.0000 0.95971098 0.04441512 -1.91392093 10 C 6.0000 1.15307876 0.07903786 0.40688822 11 F 9.0000 2.43084354 -0.31814787 0.23944027 12 F 9.0000 1.11080341 1.42558519 0.36007027 13 C 6.0000 0.71941391 -0.36199566 1.83788628 14 F 9.0000 0.57271155 -1.68688121 1.90561253 15 F 9.0000 1.66925160 0.00859913 2.70083198 16 F 9.0000 -0.42395254 0.22361230 2.19149570 17 H 1.0000 -2.79817450 1.10944740 -1.29152806 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.1751959629 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.7006809313 1.0942110677 2.5444957838 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 184.6 Time prior to 1st pass: 184.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8188616399 -2.78D+03 3.11D-04 1.78D-03 186.5 d= 0,ls=0.0,diis 2 -1289.8191624087 -3.01D-04 1.65D-05 2.42D-05 188.3 d= 0,ls=0.0,diis 3 -1289.8191644632 -2.05D-06 5.25D-06 1.17D-05 190.2 d= 0,ls=0.0,diis 4 -1289.8191650696 -6.06D-07 2.00D-06 2.75D-06 192.0 Total DFT energy = -1289.819165069616 One electron energy = -4755.660905944121 Coulomb energy = 2119.333601990456 Exchange-Corr. energy = -142.667057078865 Nuclear repulsion energy = 1489.175195962913 Numeric. integr. density = 130.000007618917 Total iterative time = 7.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475959D+01 MO Center= 5.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548721 14 F s 379 0.466839 14 F s 387 0.027540 14 F s Vector 2 Occ=2.000000D+00 E=-2.475955D+01 MO Center= -4.2D-01, 2.2D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548727 16 F s 437 0.466803 16 F s 445 0.028073 16 F s Vector 3 Occ=2.000000D+00 E=-2.475740D+01 MO Center= 1.7D+00, 8.6D-03, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466903 15 F s 275 -0.026472 10 C s 416 0.026128 15 F s Vector 4 Occ=2.000000D+00 E=-2.475639D+01 MO Center= 1.1D+00, 1.4D+00, 3.6D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466693 12 F s 275 0.055881 10 C s 329 0.031924 12 F s 362 -0.028756 13 C s Vector 5 Occ=2.000000D+00 E=-2.475585D+01 MO Center= -1.8D+00, -8.7D-01, 7.5D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466695 5 F s 101 0.057851 4 C s 126 0.031779 5 F s 43 -0.028554 2 C s Vector 6 Occ=2.000000D+00 E=-2.475492D+01 MO Center= 2.4D+00, -3.2D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466781 11 F s 275 0.043933 10 C s 300 0.029674 11 F s Vector 7 Occ=2.000000D+00 E=-2.475326D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548731 6 F s 147 0.466781 6 F s 101 0.044362 4 C s 155 0.029456 6 F s Vector 8 Occ=2.000000D+00 E=-2.475310D+01 MO Center= 5.5D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548744 8 F s 205 0.466709 8 F s 188 0.053667 7 C s 213 0.031560 8 F s Vector 9 Occ=2.000000D+00 E=-2.475225D+01 MO Center= 9.6D-01, 4.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052275 7 C s 242 0.031658 9 F s Vector 10 Occ=2.000000D+00 E=-2.474127D+01 MO Center= -1.6D+00, 1.8D+00, 1.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466838 1 F s 10 0.027104 1 F s Vector 11 Occ=2.000000D+00 E=-2.474092D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466891 3 F s 68 0.026100 3 F s Vector 12 Occ=2.000000D+00 E=-1.047929D+01 MO Center= 7.2D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565583 13 C s 350 0.453210 13 C s 358 0.100395 13 C s 377 -0.026108 13 C dzz 375 -0.025283 13 C dyy 372 -0.025153 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042389D+01 MO Center= 1.1D+00, 7.2D-02, 3.9D-01, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.562135 10 C s 263 0.450346 10 C s 271 0.101237 10 C s 175 0.061424 7 C s 176 0.049302 7 C s 290 -0.027313 10 C dzz 285 -0.026005 10 C dxx 288 -0.025132 10 C dyy Vector 14 Occ=2.000000D+00 E=-1.042308D+01 MO Center= 3.8D-01, -4.8D-01, -8.1D-01, r^2= 5.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.562101 7 C s 176 0.450277 7 C s 184 0.100926 7 C s 262 -0.061489 10 C s 263 -0.049158 10 C s 198 -0.026656 7 C dxx 203 -0.026138 7 C dzz 201 -0.025436 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041641D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565422 4 C s 89 0.452979 4 C s 97 0.106162 4 C s 111 -0.027097 4 C dxx 114 -0.026881 4 C dyy 116 -0.026259 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039496D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453142 2 C s 39 0.091481 2 C s Vector 17 Occ=2.000000D+00 E=-1.368073D+00 MO Center= 6.9D-01, -3.8D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280988 16 F s 383 0.275290 14 F s 412 0.274241 15 F s 445 0.217052 16 F s 387 0.213197 14 F s 354 0.209926 13 C s 416 0.205619 15 F s 296 0.099546 11 F s 325 0.098258 12 F s 437 -0.094785 16 F s Vector 18 Occ=2.000000D+00 E=-1.341265D+00 MO Center= 1.4D-01, -4.9D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.240862 8 F s 238 0.239378 9 F s 213 0.199271 8 F s 242 0.198359 9 F s 151 0.196337 6 F s 122 0.185615 5 F s 155 0.161340 6 F s 126 0.153753 5 F s 296 0.153735 11 F s 180 0.150156 7 C s Vector 19 Occ=2.000000D+00 E=-1.326575D+00 MO Center= 7.4D-02, -4.9D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -0.259720 11 F s 325 -0.258309 12 F s 122 0.246877 5 F s 151 0.229577 6 F s 300 -0.204393 11 F s 329 -0.202064 12 F s 126 0.195996 5 F s 155 0.184430 6 F s 101 0.137918 4 C s 267 -0.126408 10 C s Vector 20 Occ=2.000000D+00 E=-1.312435D+00 MO Center= 1.4D-01, 1.9D-01, -7.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.266412 8 F s 238 0.234029 9 F s 325 -0.211567 12 F s 6 -0.205968 1 F s 213 0.197653 8 F s 64 -0.188699 3 F s 242 0.179640 9 F s 10 -0.156707 1 F s 329 -0.155226 12 F s 296 -0.153397 11 F s Vector 21 Occ=2.000000D+00 E=-1.304753D+00 MO Center= -1.1D+00, 8.6D-01, -9.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.305824 3 F s 6 0.297147 1 F s 68 0.225710 3 F s 10 0.219963 1 F s 122 -0.209046 5 F s 151 -0.176521 6 F s 126 -0.153249 5 F s 238 0.139901 9 F s 155 -0.125763 6 F s 35 0.123524 2 C s Vector 22 Occ=2.000000D+00 E=-1.278933D+00 MO Center= 4.2D-01, -3.2D-01, 1.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.401208 16 F s 383 -0.319290 14 F s 445 0.280803 16 F s 387 -0.218225 14 F s 296 -0.182001 11 F s 325 0.159372 12 F s 437 -0.132739 16 F s 300 -0.127430 11 F s 329 0.112154 12 F s 379 0.105398 14 F s Vector 23 Occ=2.000000D+00 E=-1.273924D+00 MO Center= 1.1D+00, -4.4D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.463564 15 F s 416 0.323546 15 F s 383 -0.310418 14 F s 387 -0.222120 14 F s 408 -0.152964 15 F s 441 -0.128379 16 F s 275 -0.105569 10 C s 379 0.102738 14 F s 407 -0.099418 15 F s 445 -0.090924 16 F s Vector 24 Occ=2.000000D+00 E=-1.268165D+00 MO Center= -1.7D-01, -5.4D-01, -7.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278060 6 F s 209 -0.245470 8 F s 122 -0.235220 5 F s 238 0.224100 9 F s 155 0.208757 6 F s 213 -0.181441 8 F s 126 -0.174102 5 F s 242 0.169635 9 F s 296 -0.167334 11 F s 325 0.154965 12 F s Vector 25 Occ=2.000000D+00 E=-1.264835D+00 MO Center= 3.2D-01, -5.5D-03, 7.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.303515 11 F s 325 -0.268457 12 F s 151 0.241784 6 F s 122 -0.223150 5 F s 300 0.216619 11 F s 329 -0.193857 12 F s 441 0.189791 16 F s 155 0.166122 6 F s 126 -0.159615 5 F s 445 0.134157 16 F s Vector 26 Occ=2.000000D+00 E=-1.260976D+00 MO Center= 4.5D-01, -5.3D-01, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.332843 9 F s 209 0.326504 8 F s 242 -0.244210 9 F s 213 0.239191 8 F s 325 0.190021 12 F s 122 -0.185255 5 F s 296 -0.164004 11 F s 151 0.161212 6 F s 329 0.143351 12 F s 126 -0.139713 5 F s Vector 27 Occ=2.000000D+00 E=-1.249254D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.398326 3 F s 6 0.395589 1 F s 10 0.276263 1 F s 68 -0.275426 3 F s 151 0.132400 6 F s 60 0.131188 3 F s 2 -0.130471 1 F s 122 -0.129011 5 F s 126 -0.097924 5 F s 155 0.097676 6 F s Vector 28 Occ=2.000000D+00 E=-8.606388D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289548 7 C s 267 0.265396 10 C s 93 0.243917 4 C s 275 -0.176987 10 C s 101 -0.161759 4 C s 43 0.154449 2 C s 362 0.142677 13 C s 354 0.135315 13 C s 188 -0.125341 7 C s 209 -0.121415 8 F s Vector 29 Occ=2.000000D+00 E=-8.217362D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276770 4 C s 267 -0.253702 10 C s 35 0.240354 2 C s 354 -0.217603 13 C s 101 -0.189659 4 C s 275 0.166893 10 C s 151 -0.119792 6 F s 296 0.107961 11 F s 122 -0.104716 5 F s 155 -0.102882 6 F s Vector 30 Occ=2.000000D+00 E=-7.756897D-01 MO Center= -1.6D-01, 6.0D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.331277 7 C s 180 -0.292878 7 C s 35 0.254105 2 C s 354 0.248511 13 C s 362 -0.197819 13 C s 238 0.113865 9 F s 209 0.113093 8 F s 270 0.111656 10 C pz 43 -0.105580 2 C s 213 0.105473 8 F s Vector 31 Occ=2.000000D+00 E=-7.337709D-01 MO Center= 4.6D-02, -2.9D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481385 10 C s 101 -0.342868 4 C s 362 -0.321865 13 C s 354 0.242802 13 C s 43 0.222467 2 C s 267 -0.201730 10 C s 35 -0.200015 2 C s 93 0.182238 4 C s 181 -0.123837 7 C px 412 -0.098641 15 F s Vector 32 Occ=2.000000D+00 E=-6.960674D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.467945 7 C s 101 -0.423657 4 C s 275 -0.355347 10 C s 93 0.170934 4 C s 180 -0.168486 7 C s 362 0.164603 13 C s 43 0.144303 2 C s 354 -0.140034 13 C s 267 0.137831 10 C s 35 -0.127710 2 C s Vector 33 Occ=2.000000D+00 E=-6.636649D-01 MO Center= 5.3D-03, -9.7D-02, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.265569 4 C s 188 -0.235704 7 C s 275 0.182953 10 C s 43 -0.179306 2 C s 270 0.131800 10 C pz 357 -0.117990 13 C pz 94 0.112175 4 C px 35 0.111578 2 C s 125 0.110568 5 F pz 93 -0.108508 4 C s Vector 34 Occ=2.000000D+00 E=-6.538963D-01 MO Center= 8.7D-01, -1.8D-01, 8.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.191437 7 C s 362 -0.187224 13 C s 413 0.136198 15 F px 275 0.130557 10 C s 268 -0.117300 10 C px 415 0.116618 15 F pz 412 0.111085 15 F s 355 -0.109872 13 C px 357 -0.107885 13 C pz 416 0.106735 15 F s Vector 35 Occ=2.000000D+00 E=-6.515723D-01 MO Center= 4.6D-01, -1.7D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.352486 7 C s 275 -0.324409 10 C s 442 0.185215 16 F px 327 -0.150401 12 F py 446 0.138819 16 F px 356 0.136287 13 C py 362 0.134651 13 C s 438 0.128772 16 F px 385 -0.127489 14 F py 445 -0.124226 16 F s Vector 36 Occ=2.000000D+00 E=-6.403251D-01 MO Center= -3.0D-01, -3.9D-01, -1.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.390626 4 C s 43 -0.273875 2 C s 211 -0.161138 8 F py 125 0.131542 5 F pz 97 0.129676 4 C s 215 -0.127419 8 F py 442 -0.122068 16 F px 182 0.114298 7 C py 385 0.113946 14 F py 207 -0.111936 8 F py Vector 37 Occ=2.000000D+00 E=-6.337270D-01 MO Center= -1.9D-01, 1.6D-01, -9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.307890 7 C s 275 -0.301904 10 C s 9 -0.133177 1 F pz 37 0.132328 2 C py 39 -0.120543 2 C s 184 0.119707 7 C s 95 -0.117277 4 C py 385 0.117553 14 F py 13 -0.108008 1 F pz 241 -0.096401 9 F pz Vector 38 Occ=2.000000D+00 E=-6.310305D-01 MO Center= -3.4D-01, -2.3D-01, 1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.214844 4 C s 96 -0.151802 4 C pz 188 -0.133640 7 C s 413 0.123888 15 F px 153 0.116757 6 F py 154 0.114053 6 F pz 355 -0.108445 13 C px 415 0.107010 15 F pz 123 -0.103112 5 F px 416 0.102563 15 F s Vector 39 Occ=2.000000D+00 E=-6.133126D-01 MO Center= -2.9D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.205183 10 C s 67 0.129135 3 F pz 43 -0.110853 2 C s 183 0.109907 7 C pz 124 -0.109217 5 F py 327 0.109331 12 F py 38 -0.107280 2 C pz 154 0.103681 6 F pz 68 -0.101916 3 F s 362 -0.100685 13 C s Vector 40 Occ=2.000000D+00 E=-6.093805D-01 MO Center= 6.8D-01, 2.5D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225448 11 F px 301 0.166028 11 F px 293 0.155471 11 F px 268 -0.153052 10 C px 101 -0.140152 4 C s 327 -0.138061 12 F py 275 0.127023 10 C s 300 0.124071 11 F s 43 0.107219 2 C s 188 -0.103607 7 C s Vector 41 Occ=2.000000D+00 E=-6.007271D-01 MO Center= -4.6D-02, -8.6D-02, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231541 4 C s 241 -0.184283 9 F pz 211 0.177651 8 F py 188 -0.155372 7 C s 9 0.135899 1 F pz 245 -0.135105 9 F pz 182 -0.130582 7 C py 237 -0.127178 9 F pz 215 0.126312 8 F py 207 0.122285 8 F py Vector 42 Occ=2.000000D+00 E=-5.892202D-01 MO Center= -8.3D-01, 6.9D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193866 2 C px 67 0.166983 3 F pz 43 -0.156193 2 C s 7 0.151804 1 F px 39 -0.141796 2 C s 71 0.133555 3 F pz 211 0.132481 8 F py 32 0.130939 2 C px 11 0.128428 1 F px 63 0.115404 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873563D-01 MO Center= -1.2D+00, 6.5D-01, -9.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.204159 7 C s 9 -0.172902 1 F pz 38 0.165570 2 C pz 275 -0.151203 10 C s 65 0.138507 3 F px 8 -0.137100 1 F py 154 0.135928 6 F pz 13 -0.129168 1 F pz 96 -0.128235 4 C pz 5 -0.118887 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288609D-01 MO Center= 1.1D+00, -1.3D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.345336 10 C s 188 -0.281030 7 C s 101 0.191880 4 C s 326 0.191721 12 F px 362 -0.175413 13 C s 330 0.168837 12 F px 298 0.162214 11 F py 415 -0.152230 15 F pz 302 0.139803 11 F py 322 0.134499 12 F px Vector 45 Occ=2.000000D+00 E=-5.221182D-01 MO Center= 2.3D-02, -4.1D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.222967 4 C s 43 -0.161485 2 C s 299 0.162278 11 F pz 152 -0.156174 6 F px 444 0.152515 16 F pz 239 -0.148391 9 F px 123 -0.147283 5 F px 303 0.141034 11 F pz 448 0.138923 16 F pz 127 -0.135792 5 F px Vector 46 Occ=2.000000D+00 E=-5.152865D-01 MO Center= 5.1D-01, -4.9D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.345962 7 C s 275 -0.265012 10 C s 443 -0.218730 16 F py 386 0.193496 14 F pz 447 -0.184482 16 F py 390 0.160589 14 F pz 439 -0.152650 16 F py 278 0.146650 10 C pz 384 -0.142269 14 F px 299 0.135741 11 F pz Vector 47 Occ=2.000000D+00 E=-5.146870D-01 MO Center= 2.8D-01, -2.9D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.405422 7 C s 101 -0.320255 4 C s 444 0.223739 16 F pz 448 0.187514 16 F pz 414 0.157802 15 F py 440 0.155632 16 F pz 275 -0.152021 10 C s 384 -0.144042 14 F px 328 0.137728 12 F pz 418 0.133717 15 F py Vector 48 Occ=2.000000D+00 E=-5.069202D-01 MO Center= -1.4D-01, -2.7D-01, 3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.193251 14 F px 153 0.166708 6 F py 388 0.165829 14 F px 157 0.144300 6 F py 380 0.135060 14 F px 8 0.130328 1 F py 212 0.116746 8 F pz 149 0.115982 6 F py 12 0.115041 1 F py 442 0.109456 16 F px Vector 49 Occ=2.000000D+00 E=-5.012517D-01 MO Center= -1.5D-01, 3.6D-01, -7.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.430188 4 C s 188 -0.427354 7 C s 328 0.234312 12 F pz 189 0.215679 7 C px 332 0.207538 12 F pz 102 0.184827 4 C px 124 -0.164380 5 F py 324 0.163911 12 F pz 8 -0.142677 1 F py 128 -0.139435 5 F py Vector 50 Occ=2.000000D+00 E=-4.925296D-01 MO Center= 1.4D-01, 8.4D-02, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.294057 7 C s 101 -0.207871 4 C s 328 -0.156328 12 F pz 66 -0.155086 3 F py 210 0.149941 8 F px 332 -0.137999 12 F pz 70 -0.136517 3 F py 214 0.126008 8 F px 275 -0.116330 10 C s 386 -0.111976 14 F pz Vector 51 Occ=2.000000D+00 E=-4.872429D-01 MO Center= -1.0D+00, -4.2D-01, -8.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.493812 10 C s 188 -0.354286 7 C s 362 -0.243200 13 C s 101 0.221185 4 C s 152 0.216120 6 F px 123 -0.196247 5 F px 156 0.182374 6 F px 153 -0.176713 6 F py 127 -0.172841 5 F px 124 0.163525 5 F py Vector 52 Occ=2.000000D+00 E=-4.855187D-01 MO Center= 7.6D-01, -3.2D-02, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.567293 4 C s 43 -0.304426 2 C s 299 -0.234588 11 F pz 239 -0.220367 9 F px 303 -0.204633 11 F pz 243 -0.192787 9 F px 295 -0.163873 11 F pz 235 -0.154163 9 F px 275 -0.146548 10 C s 444 -0.144212 16 F pz Vector 53 Occ=2.000000D+00 E=-4.799539D-01 MO Center= 1.6D-01, -1.5D-01, 6.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343890 10 C s 188 -0.261464 7 C s 386 -0.182773 14 F pz 390 -0.168049 14 F pz 413 -0.152081 15 F px 414 -0.142119 15 F py 212 0.135594 8 F pz 382 -0.128481 14 F pz 216 0.126089 8 F pz 65 -0.125186 3 F px Vector 54 Occ=2.000000D+00 E=-4.739026D-01 MO Center= 3.9D-01, -2.4D-01, 5.4D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.316639 10 C s 188 -0.235604 7 C s 210 0.215797 8 F px 214 0.184870 8 F px 362 -0.177194 13 C s 206 0.150595 8 F px 239 -0.142072 9 F px 443 0.142755 16 F py 243 -0.123121 9 F px 447 0.122993 16 F py Vector 55 Occ=2.000000D+00 E=-4.710926D-01 MO Center= -5.8D-02, 4.5D-01, 3.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.183000 1 F px 413 0.164870 15 F px 11 0.159249 1 F px 275 0.159536 10 C s 65 -0.146213 3 F px 417 0.138632 15 F px 299 -0.131927 11 F pz 69 -0.130270 3 F px 3 0.127757 1 F px 415 -0.124303 15 F pz Vector 56 Occ=2.000000D+00 E=-4.657708D-01 MO Center= -1.5D-01, -3.6D-01, -9.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.360795 7 C s 152 -0.163561 6 F px 101 -0.150380 4 C s 210 0.148241 8 F px 156 -0.144974 6 F px 153 -0.140907 6 F py 241 -0.133955 9 F pz 214 0.128415 8 F px 157 -0.126928 6 F py 326 0.125124 12 F px Vector 57 Occ=2.000000D+00 E=-4.637186D-01 MO Center= 5.9D-01, -2.3D-01, 2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.234415 11 F py 302 0.208457 11 F py 188 0.180562 7 C s 294 0.163575 11 F py 414 -0.161949 15 F py 275 -0.150210 10 C s 418 -0.143050 15 F py 152 0.136460 6 F px 125 -0.131473 5 F pz 156 0.123736 6 F px Vector 58 Occ=2.000000D+00 E=-4.575365D-01 MO Center= 5.2D-01, 1.3D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.300853 10 C s 326 0.259037 12 F px 101 0.255199 4 C s 330 0.232998 12 F px 43 -0.188660 2 C s 322 0.181342 12 F px 298 -0.179304 11 F py 302 -0.159154 11 F py 362 -0.139724 13 C s 294 -0.124666 11 F py Vector 59 Occ=2.000000D+00 E=-4.569897D-01 MO Center= 2.6D-01, -1.5D-01, -5.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.392276 10 C s 240 0.261294 9 F py 244 0.230569 9 F py 212 -0.208101 8 F pz 188 -0.189538 7 C s 216 -0.184653 8 F pz 236 0.182042 9 F py 208 -0.145441 8 F pz 362 -0.135856 13 C s 7 0.132700 1 F px Vector 60 Occ=2.000000D+00 E=-4.533848D-01 MO Center= 2.2D-01, -3.3D-02, 6.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.192464 4 C s 384 0.182338 14 F px 414 0.176135 15 F py 388 0.163363 14 F px 418 0.156910 15 F py 443 -0.148631 16 F py 188 -0.146847 7 C s 66 -0.139743 3 F py 447 -0.136006 16 F py 380 0.127081 14 F px Vector 61 Occ=2.000000D+00 E=-4.503786D-01 MO Center= -4.2D-01, 1.6D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.244515 4 C s 414 0.150440 15 F py 362 -0.149688 13 C s 188 -0.138079 7 C s 418 0.135142 15 F py 444 -0.132828 16 F pz 65 0.127076 3 F px 384 0.125736 14 F px 124 -0.121284 5 F py 212 0.121638 8 F pz Vector 62 Occ=2.000000D+00 E=-4.469733D-01 MO Center= -1.3D+00, 1.1D+00, -7.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.218528 3 F pz 8 0.205594 1 F py 9 -0.191301 1 F pz 71 -0.191492 3 F pz 12 0.183998 1 F py 13 -0.166376 1 F pz 63 -0.151288 3 F pz 4 0.144118 1 F py 66 -0.144460 3 F py 5 -0.132656 1 F pz Vector 63 Occ=2.000000D+00 E=-4.304028D-01 MO Center= -2.3D-01, 1.6D-01, -1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.192020 10 C s 7 0.158233 1 F px 239 -0.147031 9 F px 123 0.139700 5 F px 11 0.138485 1 F px 101 -0.137101 4 C s 243 -0.137299 9 F px 444 0.124466 16 F pz 127 0.122875 5 F px 65 0.116773 3 F px Vector 64 Occ=2.000000D+00 E=-3.981866D-01 MO Center= 2.9D-01, 2.3D-01, 4.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172830 10 C pz 328 -0.161112 12 F pz 332 -0.153395 12 F pz 299 -0.151938 11 F pz 303 -0.148903 11 F pz 362 0.141481 13 C s 275 -0.124615 10 C s 357 -0.118838 13 C pz 188 -0.117806 7 C s 266 0.117698 10 C pz Vector 65 Occ=2.000000D+00 E=-3.769778D-01 MO Center= -7.3D-01, 2.3D-01, -8.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.189359 4 C s 43 -0.164811 2 C s 181 -0.150125 7 C px 94 0.144044 4 C px 95 -0.138369 4 C py 65 0.124386 3 F px 275 -0.121976 10 C s 99 -0.121096 4 C py 7 0.120067 1 F px 239 0.116428 9 F px Vector 66 Occ=0.000000D+00 E=-1.599505D-02 MO Center= -1.2D+00, 8.9D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.503778 4 C s 43 -2.601758 2 C s 468 1.909350 17 H s 188 -1.869845 7 C s 275 -1.244286 10 C s 102 0.771862 4 C px 362 0.773795 13 C s 189 0.769075 7 C px 45 0.594136 2 C py 467 0.530444 17 H s Vector 67 Occ=0.000000D+00 E=-1.299067D-02 MO Center= -1.1D-01, -2.0D-01, -6.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.124004 2 C s 362 1.864228 13 C s 101 -1.431544 4 C s 188 -1.420938 7 C s 275 -1.023336 10 C s 103 -0.697212 4 C py 278 -0.598986 10 C pz 45 -0.517150 2 C py 184 0.490871 7 C s 365 -0.465739 13 C pz Vector 68 Occ=0.000000D+00 E=-4.295733D-03 MO Center= -2.5D+00, 1.0D-02, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.951287 17 H s 43 -2.615816 2 C s 188 -1.679785 7 C s 101 1.422736 4 C s 44 1.149085 2 C px 362 0.695581 13 C s 39 -0.568319 2 C s 190 -0.556488 7 C py 467 0.528569 17 H s 333 0.412183 12 F s Vector 69 Occ=0.000000D+00 E= 1.158818D-02 MO Center= 4.9D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.020239 10 C s 362 -2.984540 13 C s 43 -2.449804 2 C s 358 -1.495471 13 C s 276 -1.338013 10 C px 188 -1.234474 7 C s 277 -0.811017 10 C py 420 0.781236 15 F s 189 -0.701280 7 C px 468 0.594646 17 H s Vector 70 Occ=0.000000D+00 E= 3.062309D-02 MO Center= -5.4D-01, -6.9D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.787218 4 C s 43 -4.574382 2 C s 103 1.881435 4 C py 45 1.306539 2 C py 102 1.300483 4 C px 44 -1.288731 2 C px 362 -1.230563 13 C s 191 1.208684 7 C pz 275 -0.999146 10 C s 184 -0.696322 7 C s Vector 71 Occ=0.000000D+00 E= 3.693083D-02 MO Center= -9.7D-01, 7.7D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.822401 4 C s 188 -4.968704 7 C s 43 -2.141031 2 C s 362 1.836678 13 C s 45 1.562090 2 C py 103 1.282543 4 C py 190 -1.258846 7 C py 39 1.198957 2 C s 358 1.056640 13 C s 72 -0.975912 3 F s Vector 72 Occ=0.000000D+00 E= 4.067220D-02 MO Center= 6.5D-01, -8.9D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.332378 13 C s 275 6.787912 10 C s 188 5.036955 7 C s 101 -3.701063 4 C s 365 3.113953 13 C pz 278 2.640716 10 C pz 358 1.617512 13 C s 190 1.573500 7 C py 277 -1.309692 10 C py 276 -1.272044 10 C px Vector 73 Occ=0.000000D+00 E= 5.045535D-02 MO Center= 1.9D-01, -1.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.324970 10 C s 188 -9.157207 7 C s 43 8.860652 2 C s 101 -5.052932 4 C s 362 -3.758109 13 C s 103 -3.509300 4 C py 191 -3.045797 7 C pz 276 -2.376368 10 C px 45 -2.019185 2 C py 468 -1.554306 17 H s Vector 74 Occ=0.000000D+00 E= 5.197402D-02 MO Center= -5.4D-02, 4.9D-01, 5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.636698 4 C s 275 -5.770700 10 C s 43 -5.151892 2 C s 362 3.188291 13 C s 103 1.884431 4 C py 277 1.520777 10 C py 363 1.486713 13 C px 276 1.438778 10 C px 468 1.362769 17 H s 188 -1.239125 7 C s Vector 75 Occ=0.000000D+00 E= 6.555566D-02 MO Center= 3.3D-01, 3.2D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.278237 10 C s 362 -4.621901 13 C s 276 -2.542856 10 C px 188 -1.470790 7 C s 189 -1.408966 7 C px 43 -1.377254 2 C s 45 1.304249 2 C py 365 1.285220 13 C pz 102 -1.095992 4 C px 271 -1.092190 10 C s Vector 76 Occ=0.000000D+00 E= 6.846542D-02 MO Center= 1.9D-03, -6.1D-01, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.687650 7 C s 101 -18.047837 4 C s 275 -14.070638 10 C s 43 6.954769 2 C s 102 -4.437945 4 C px 362 4.093221 13 C s 276 3.468308 10 C px 190 3.215734 7 C py 191 3.069202 7 C pz 103 -2.990293 4 C py Vector 77 Occ=0.000000D+00 E= 7.241479D-02 MO Center= -3.8D-01, -5.1D-01, -5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.169349 4 C s 188 -7.115587 7 C s 275 6.315558 10 C s 362 -4.275941 13 C s 43 -3.674284 2 C s 104 2.943574 4 C pz 191 -2.583475 7 C pz 103 1.743694 4 C py 102 1.541418 4 C px 277 -1.521236 10 C py Vector 78 Occ=0.000000D+00 E= 7.624013D-02 MO Center= -3.9D-01, 3.3D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.708771 4 C s 43 -14.365888 2 C s 188 -7.531522 7 C s 103 4.146278 4 C py 45 3.238455 2 C py 468 3.016385 17 H s 275 2.211309 10 C s 190 -1.792610 7 C py 364 -1.711917 13 C py 97 -1.580050 4 C s Vector 79 Occ=0.000000D+00 E= 9.007431D-02 MO Center= 1.6D-01, -5.5D-01, 6.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.503695 2 C s 104 1.691885 4 C pz 276 1.684165 10 C px 363 -1.616368 13 C px 275 -1.608100 10 C s 190 -1.291753 7 C py 102 1.281788 4 C px 364 1.280881 13 C py 46 -1.221993 2 C pz 101 -1.193869 4 C s Vector 80 Occ=0.000000D+00 E= 9.630092D-02 MO Center= -5.4D-02, -1.0D-01, -5.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.136987 2 C s 362 3.716417 13 C s 188 -2.980776 7 C s 468 -2.901374 17 H s 101 -2.854831 4 C s 277 -2.528563 10 C py 365 -2.095306 13 C pz 184 -1.844017 7 C s 45 -1.834073 2 C py 39 1.693816 2 C s Vector 81 Occ=0.000000D+00 E= 9.901616D-02 MO Center= -2.5D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.451997 10 C s 43 -3.888841 2 C s 277 -3.464052 10 C py 362 -3.422680 13 C s 102 -2.661145 4 C px 191 -2.668148 7 C pz 45 2.373533 2 C py 101 2.241247 4 C s 189 -2.060760 7 C px 104 1.861061 4 C pz Vector 82 Occ=0.000000D+00 E= 1.037248D-01 MO Center= -5.4D-01, 4.0D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.479467 4 C s 275 -9.515486 10 C s 102 5.076837 4 C px 44 -4.647305 2 C px 468 -3.560320 17 H s 276 3.156078 10 C px 278 2.527658 10 C pz 277 2.393701 10 C py 159 -1.434597 6 F s 190 1.422616 7 C py Vector 83 Occ=0.000000D+00 E= 1.060058D-01 MO Center= -1.3D+00, 1.5D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.720879 4 C s 188 -12.838744 7 C s 43 -10.729064 2 C s 468 5.101276 17 H s 102 4.042257 4 C px 189 3.844996 7 C px 275 -2.917697 10 C s 362 2.015945 13 C s 276 1.923608 10 C px 278 1.924277 10 C pz Vector 84 Occ=0.000000D+00 E= 1.101463D-01 MO Center= -4.3D-01, 4.9D-02, 2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.744467 10 C s 362 -12.201759 13 C s 188 -6.742561 7 C s 468 -4.132152 17 H s 365 3.954315 13 C pz 104 -3.186064 4 C pz 101 2.292984 4 C s 271 2.075330 10 C s 102 -2.032909 4 C px 44 -1.965671 2 C px Vector 85 Occ=0.000000D+00 E= 1.163476D-01 MO Center= -7.2D-01, 3.0D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.291088 10 C s 43 -3.433384 2 C s 278 -2.200813 10 C pz 188 -2.000074 7 C s 277 -1.691291 10 C py 276 -1.568957 10 C px 103 -1.534763 4 C py 362 -1.517044 13 C s 46 -1.438752 2 C pz 365 1.255732 13 C pz Vector 86 Occ=0.000000D+00 E= 1.182201D-01 MO Center= -1.2D+00, 6.0D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.268824 4 C s 43 -10.666179 2 C s 45 4.641194 2 C py 468 -4.540736 17 H s 103 4.333458 4 C py 102 -3.912200 4 C px 44 -3.472027 2 C px 362 2.905594 13 C s 46 -1.977173 2 C pz 365 -1.358742 13 C pz Vector 87 Occ=0.000000D+00 E= 1.290714D-01 MO Center= 2.5D-01, 1.1D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.339058 10 C s 188 -21.935599 7 C s 362 -21.897419 13 C s 101 19.163757 4 C s 43 -12.606655 2 C s 191 -7.091329 7 C pz 278 6.509639 10 C pz 365 4.957987 13 C pz 276 -4.766805 10 C px 103 4.656929 4 C py Vector 88 Occ=0.000000D+00 E= 1.409822D-01 MO Center= 5.0D-01, -1.3D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.375895 4 C s 188 -18.983420 7 C s 189 14.385315 7 C px 102 7.004491 4 C px 275 -6.520801 10 C s 276 -4.124327 10 C px 278 3.990680 10 C pz 43 -3.824393 2 C s 103 -3.368454 4 C py 44 -3.078967 2 C px Vector 89 Occ=0.000000D+00 E= 1.502673D-01 MO Center= -9.8D-02, -1.4D-01, -7.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.477467 7 C s 275 -40.458060 10 C s 101 -15.968138 4 C s 278 11.108982 10 C pz 102 -10.359614 4 C px 191 9.914283 7 C pz 43 -9.349597 2 C s 276 8.377289 10 C px 190 6.352595 7 C py 104 -5.391100 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571892D-01 MO Center= 2.9D-01, -1.1D-02, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.485972 13 C s 43 -18.152352 2 C s 278 -13.327259 10 C pz 189 -10.208240 7 C px 103 8.652009 4 C py 102 -8.171533 4 C px 275 -7.188405 10 C s 190 -5.908543 7 C py 365 -5.597464 13 C pz 45 4.739070 2 C py Vector 91 Occ=0.000000D+00 E= 1.596377D-01 MO Center= 6.3D-01, -2.0D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.641997 4 C s 275 -37.732834 10 C s 362 15.320411 13 C s 188 -14.391448 7 C s 189 12.576459 7 C px 277 7.717616 10 C py 102 7.567744 4 C px 191 7.331757 7 C pz 43 -5.292827 2 C s 190 -4.939115 7 C py Vector 92 Occ=0.000000D+00 E= 1.650095D-01 MO Center= 3.6D-01, 3.5D-02, 9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.989558 2 C s 188 15.213589 7 C s 275 -14.743705 10 C s 278 11.317571 10 C pz 362 -11.213708 13 C s 189 8.210887 7 C px 101 -8.076398 4 C s 103 -7.843987 4 C py 191 6.233296 7 C pz 102 5.739802 4 C px Vector 93 Occ=0.000000D+00 E= 1.715316D-01 MO Center= -5.0D-01, -2.7D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.913028 2 C s 188 -30.149614 7 C s 101 -20.612854 4 C s 362 12.878731 13 C s 103 -11.970903 4 C py 191 -6.946921 7 C pz 45 -6.581716 2 C py 102 4.480244 4 C px 189 4.390628 7 C px 365 -3.903274 13 C pz Vector 94 Occ=0.000000D+00 E= 1.807833D-01 MO Center= 2.7D-01, -2.6D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.305407 7 C s 101 16.436390 4 C s 362 13.637577 13 C s 43 -8.401532 2 C s 278 -6.506921 10 C pz 103 3.972640 4 C py 365 -3.404983 13 C pz 190 -3.005898 7 C py 45 1.786675 2 C py 271 -1.759584 10 C s Vector 95 Occ=0.000000D+00 E= 1.865470D-01 MO Center= -5.8D-01, 7.0D-01, -5.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.659520 2 C s 362 -10.204132 13 C s 189 8.883488 7 C px 102 7.975046 4 C px 278 6.663760 10 C pz 275 -6.399021 10 C s 103 -5.521998 4 C py 188 -5.191785 7 C s 101 4.380331 4 C s 45 -4.125717 2 C py Vector 96 Occ=0.000000D+00 E= 1.885989D-01 MO Center= 7.8D-03, -1.1D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.109219 10 C s 362 -30.600174 13 C s 188 -29.443500 7 C s 101 27.412743 4 C s 276 -7.641230 10 C px 365 7.634877 13 C pz 43 -6.466315 2 C s 102 5.980568 4 C px 278 4.932698 10 C pz 189 3.733265 7 C px Vector 97 Occ=0.000000D+00 E= 1.998832D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.707150 4 C s 43 -29.796481 2 C s 188 -22.703106 7 C s 362 10.645240 13 C s 275 -9.330557 10 C s 103 8.753625 4 C py 45 6.432381 2 C py 102 5.592194 4 C px 278 -4.855412 10 C pz 189 3.601559 7 C px Vector 98 Occ=0.000000D+00 E= 2.091783D-01 MO Center= -5.5D-01, 1.6D-01, -6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.895723 4 C s 188 -15.901567 7 C s 43 -11.512567 2 C s 362 -6.445583 13 C s 102 5.902847 4 C px 189 5.821103 7 C px 468 4.356896 17 H s 39 -4.184547 2 C s 275 3.878832 10 C s 467 3.179575 17 H s Vector 99 Occ=0.000000D+00 E= 2.158999D-01 MO Center= 3.8D-01, -2.2D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 30.129181 10 C s 362 -18.638374 13 C s 43 15.908644 2 C s 101 -12.436727 4 C s 188 -12.131344 7 C s 103 -6.079461 4 C py 276 -4.729329 10 C px 278 4.583728 10 C pz 365 4.068181 13 C pz 45 -3.211634 2 C py Vector 100 Occ=0.000000D+00 E= 2.212551D-01 MO Center= -4.3D-01, 5.4D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.228240 4 C s 188 -5.787768 7 C s 275 5.174266 10 C s 362 -3.562645 13 C s 271 -2.967639 10 C s 189 2.590089 7 C px 102 2.447922 4 C px 43 2.288140 2 C s 72 -1.574870 3 F s 39 1.521603 2 C s Vector 101 Occ=0.000000D+00 E= 2.311276D-01 MO Center= 5.2D-01, -7.1D-02, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.235599 7 C s 275 -26.312142 10 C s 101 -14.170805 4 C s 191 6.487445 7 C pz 43 5.244369 2 C s 278 4.306961 10 C pz 362 3.888205 13 C s 277 3.570642 10 C py 271 -3.373970 10 C s 190 3.094599 7 C py Vector 102 Occ=0.000000D+00 E= 2.343067D-01 MO Center= -2.4D-01, 6.1D-02, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.277351 4 C s 188 -24.590248 7 C s 43 -15.082923 2 C s 275 7.282390 10 C s 102 5.021864 4 C px 189 5.032099 7 C px 45 3.442669 2 C py 184 2.986824 7 C s 103 2.888699 4 C py 190 -2.638880 7 C py Vector 103 Occ=0.000000D+00 E= 2.392545D-01 MO Center= -4.4D-01, -1.0D-02, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.262740 7 C s 275 12.982483 10 C s 362 -10.538744 13 C s 101 -9.337155 4 C s 97 -6.602842 4 C s 189 -5.992288 7 C px 43 -5.658156 2 C s 39 5.070575 2 C s 102 -3.989735 4 C px 365 2.940428 13 C pz Vector 104 Occ=0.000000D+00 E= 2.456795D-01 MO Center= 3.2D-01, 4.2D-02, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.576907 10 C s 362 -10.946913 13 C s 358 9.880746 13 C s 188 7.780356 7 C s 43 -6.197940 2 C s 278 3.870045 10 C pz 101 3.634771 4 C s 365 3.351544 13 C pz 449 -3.326335 16 F s 420 -2.913180 15 F s Vector 105 Occ=0.000000D+00 E= 2.496807D-01 MO Center= -1.3D-01, 4.3D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.419943 4 C s 275 -18.875911 10 C s 43 -12.584273 2 C s 189 6.479240 7 C px 191 4.728770 7 C pz 277 4.229295 10 C py 103 3.762310 4 C py 102 3.487029 4 C px 362 3.396192 13 C s 97 -3.052302 4 C s Vector 106 Occ=0.000000D+00 E= 2.519129D-01 MO Center= 3.9D-02, -9.2D-02, 3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.290740 10 C s 43 7.290963 2 C s 188 -7.136174 7 C s 101 -6.826912 4 C s 276 -2.690970 10 C px 97 2.236087 4 C s 103 -2.134161 4 C py 362 -2.114178 13 C s 45 -1.746748 2 C py 130 -1.680765 5 F s Vector 107 Occ=0.000000D+00 E= 2.646148D-01 MO Center= -3.2D-02, -3.7D-01, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.611051 4 C s 188 -12.248599 7 C s 43 -9.543236 2 C s 358 6.439602 13 C s 184 -4.429246 7 C s 189 3.623233 7 C px 102 3.594945 4 C px 97 -2.613386 4 C s 246 2.214646 9 F s 391 -1.987531 14 F s Vector 108 Occ=0.000000D+00 E= 2.707515D-01 MO Center= 5.4D-01, -4.6D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.005722 4 C s 188 -18.114566 7 C s 275 16.404403 10 C s 43 -14.769652 2 C s 362 -10.123158 13 C s 184 6.978473 7 C s 189 3.591115 7 C px 102 3.565788 4 C px 103 3.512142 4 C py 217 -3.419616 8 F s Vector 109 Occ=0.000000D+00 E= 2.742675D-01 MO Center= 6.4D-01, 7.0D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.362598 7 C s 275 -14.139886 10 C s 101 -8.987586 4 C s 271 6.651556 10 C s 362 5.227048 13 C s 43 4.579324 2 C s 39 -3.378048 2 C s 276 3.290175 10 C px 97 -2.583529 4 C s 304 -2.528318 11 F s Vector 110 Occ=0.000000D+00 E= 2.806279D-01 MO Center= -6.8D-02, -5.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.748676 10 C s 362 -17.171609 13 C s 101 -15.868534 4 C s 189 -5.767393 7 C px 191 -5.057409 7 C pz 365 5.022458 13 C pz 276 -4.437374 10 C px 43 4.383651 2 C s 277 -4.062279 10 C py 358 3.737894 13 C s Vector 111 Occ=0.000000D+00 E= 2.919798D-01 MO Center= 1.6D-02, 3.3D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.585061 7 C s 101 22.459831 4 C s 275 -10.556421 10 C s 189 8.680539 7 C px 39 -8.327993 2 C s 102 6.907235 4 C px 468 4.992583 17 H s 271 -4.947901 10 C s 44 4.467022 2 C px 304 3.562379 11 F s Vector 112 Occ=0.000000D+00 E= 3.024118D-01 MO Center= -3.8D-01, -3.3D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.137563 7 C s 101 -16.647939 4 C s 275 -14.702793 10 C s 191 4.976290 7 C pz 102 -4.791898 4 C px 278 3.998032 10 C pz 276 3.951316 10 C px 190 3.578387 7 C py 103 -3.296230 4 C py 362 -2.929547 13 C s Vector 113 Occ=0.000000D+00 E= 3.097414D-01 MO Center= 1.8D-01, -3.9D-01, 6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.484854 7 C s 275 -18.716404 10 C s 101 13.640163 4 C s 43 -9.300917 2 C s 191 6.844556 7 C pz 97 6.454053 4 C s 278 5.482161 10 C pz 362 -5.041185 13 C s 159 -3.606804 6 F s 184 -3.504744 7 C s Vector 114 Occ=0.000000D+00 E= 3.136226D-01 MO Center= 1.2D-02, -4.6D-01, -6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.799556 7 C s 275 -11.811303 10 C s 191 3.835270 7 C pz 43 -3.604782 2 C s 190 3.180310 7 C py 358 -3.126560 13 C s 184 2.719365 7 C s 276 2.626701 10 C px 103 2.455565 4 C py 246 -2.289334 9 F s Vector 115 Occ=0.000000D+00 E= 3.173389D-01 MO Center= 2.6D-01, 4.1D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.840879 10 C s 101 -4.751642 4 C s 184 3.848544 7 C s 276 -2.846531 10 C px 39 -2.618349 2 C s 358 2.443852 13 C s 104 -2.191921 4 C pz 102 -2.154290 4 C px 72 1.982845 3 F s 43 -1.813162 2 C s Vector 116 Occ=0.000000D+00 E= 3.214531D-01 MO Center= 8.2D-01, 2.6D-01, 8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.928294 10 C s 101 -8.663109 4 C s 188 4.696943 7 C s 362 -4.159304 13 C s 276 -4.019943 10 C px 189 -3.098933 7 C px 184 -3.070207 7 C s 391 -2.737143 14 F s 39 -2.440528 2 C s 271 2.317540 10 C s Vector 117 Occ=0.000000D+00 E= 3.269680D-01 MO Center= 5.5D-01, 3.1D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.794907 10 C s 358 -3.390933 13 C s 44 2.825162 2 C px 188 -2.167164 7 C s 468 2.094425 17 H s 39 -2.023420 2 C s 184 -1.882688 7 C s 190 -1.843605 7 C py 101 -1.704129 4 C s 363 1.707299 13 C px Vector 118 Occ=0.000000D+00 E= 3.303412D-01 MO Center= 3.2D-01, -4.8D-01, 8.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.723757 4 C s 362 -4.338651 13 C s 43 -4.214554 2 C s 188 3.860160 7 C s 278 2.969079 10 C pz 102 2.438291 4 C px 275 -2.300319 10 C s 97 -1.742572 4 C s 39 -1.669422 2 C s 358 1.633600 13 C s Vector 119 Occ=0.000000D+00 E= 3.346610D-01 MO Center= 4.8D-01, 1.9D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.018273 4 C s 362 -8.753756 13 C s 278 6.669643 10 C pz 102 3.880534 4 C px 43 -3.616402 2 C s 97 3.310489 4 C s 189 3.221495 7 C px 271 -2.473322 10 C s 159 -2.394763 6 F s 190 2.229038 7 C py Vector 120 Occ=0.000000D+00 E= 3.397852D-01 MO Center= -2.8D-01, -1.6D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.308062 10 C s 362 -13.993364 13 C s 101 -5.782268 4 C s 188 5.545619 7 C s 102 -3.945030 4 C px 278 3.488856 10 C pz 277 -3.289317 10 C py 365 2.838533 13 C pz 276 -2.428765 10 C px 304 -2.306936 11 F s Vector 121 Occ=0.000000D+00 E= 3.518148D-01 MO Center= -6.3D-01, -4.1D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.989768 2 C s 101 -10.569559 4 C s 275 -4.863828 10 C s 103 -3.539513 4 C py 102 3.491224 4 C px 39 2.879095 2 C s 188 2.819488 7 C s 104 2.457675 4 C pz 45 -2.417454 2 C py 276 2.171952 10 C px Vector 122 Occ=0.000000D+00 E= 3.545622D-01 MO Center= -1.6D-01, 4.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.430592 13 C s 97 3.140114 4 C s 101 -2.661838 4 C s 278 -2.379679 10 C pz 44 -2.299182 2 C px 14 2.243453 1 F s 468 -1.936993 17 H s 191 1.622769 7 C pz 73 1.369767 3 F px 104 -1.304233 4 C pz Vector 123 Occ=0.000000D+00 E= 3.556648D-01 MO Center= -3.3D-01, 7.3D-01, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.431247 10 C s 43 3.263648 2 C s 102 -3.244234 4 C px 101 -3.029249 4 C s 72 -2.165900 3 F s 190 1.916466 7 C py 217 1.872012 8 F s 191 -1.811808 7 C pz 188 1.684224 7 C s 275 -1.496548 10 C s Vector 124 Occ=0.000000D+00 E= 3.627996D-01 MO Center= 9.6D-02, -4.3D-01, -2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.445054 7 C pz 189 4.240378 7 C px 43 3.985853 2 C s 101 -3.573975 4 C s 104 -2.386541 4 C pz 362 -2.269622 13 C s 130 2.233312 5 F s 103 -2.221385 4 C py 333 -2.077371 12 F s 102 1.652964 4 C px Vector 125 Occ=0.000000D+00 E= 3.672376D-01 MO Center= -1.7D-03, -6.0D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.402140 10 C s 188 -6.228584 7 C s 101 5.676632 4 C s 190 -3.804376 7 C py 102 -3.550883 4 C px 43 -3.462617 2 C s 362 -3.458051 13 C s 278 3.288314 10 C pz 39 2.651458 2 C s 103 2.591822 4 C py Vector 126 Occ=0.000000D+00 E= 3.722783D-01 MO Center= 6.5D-02, 5.8D-02, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.121391 4 C s 43 9.763864 2 C s 97 -5.031759 4 C s 103 -4.895630 4 C py 39 4.562774 2 C s 277 -4.581919 10 C py 278 -3.591900 10 C pz 364 3.173328 13 C py 190 3.102822 7 C py 358 -2.490763 13 C s Vector 127 Occ=0.000000D+00 E= 3.735524D-01 MO Center= -1.1D+00, 6.9D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.510949 2 C s 362 -8.922658 13 C s 275 5.360900 10 C s 468 -4.642723 17 H s 97 3.162312 4 C s 365 2.607387 13 C pz 184 -2.406704 7 C s 44 -2.272924 2 C px 358 2.224696 13 C s 14 -2.211117 1 F s Vector 128 Occ=0.000000D+00 E= 3.841792D-01 MO Center= -1.2D-02, 1.7D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.713312 10 C s 362 -7.276833 13 C s 43 -5.894707 2 C s 276 -5.912177 10 C px 104 5.356486 4 C pz 101 4.885533 4 C s 184 -4.480534 7 C s 191 -3.401666 7 C pz 188 -3.182006 7 C s 271 2.936627 10 C s Vector 129 Occ=0.000000D+00 E= 3.865893D-01 MO Center= -1.0D-01, 1.6D-01, 4.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.541051 2 C s 101 -6.190763 4 C s 189 5.907704 7 C px 104 -4.801177 4 C pz 188 4.526169 7 C s 278 4.483996 10 C pz 103 -4.403082 4 C py 39 4.115924 2 C s 190 3.380762 7 C py 191 3.334422 7 C pz Vector 130 Occ=0.000000D+00 E= 3.935884D-01 MO Center= -4.2D-01, 5.1D-01, -7.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.794593 4 C s 43 -20.803549 2 C s 275 -9.096798 10 C s 362 -5.670761 13 C s 188 4.938114 7 C s 191 3.611357 7 C pz 420 3.604754 15 F s 189 3.566239 7 C px 45 3.484814 2 C py 271 3.218811 10 C s Vector 131 Occ=0.000000D+00 E= 4.060767D-01 MO Center= 1.3D-01, -4.5D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.147884 7 C s 43 -17.068188 2 C s 189 -11.449505 7 C px 362 -8.552978 13 C s 101 -8.432989 4 C s 103 8.435716 4 C py 102 -7.550784 4 C px 275 4.670005 10 C s 97 3.356430 4 C s 45 3.152379 2 C py Vector 132 Occ=0.000000D+00 E= 4.085487D-01 MO Center= -3.1D-02, -3.7D-02, -6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.757058 7 C s 275 -23.417183 10 C s 278 12.062982 10 C pz 190 8.363834 7 C py 191 7.400346 7 C pz 189 6.720589 7 C px 362 -6.127140 13 C s 104 -4.317093 4 C pz 246 -3.151809 9 F s 276 3.013465 10 C px Vector 133 Occ=0.000000D+00 E= 4.139073D-01 MO Center= -7.9D-02, 2.2D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.643150 7 C s 275 -30.229409 10 C s 101 -15.412243 4 C s 43 13.095913 2 C s 362 12.942716 13 C s 191 7.281083 7 C pz 276 4.151536 10 C px 72 -3.725985 3 F s 271 -3.699595 10 C s 277 3.369838 10 C py Vector 134 Occ=0.000000D+00 E= 4.173426D-01 MO Center= 2.5D-01, 1.4D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.729629 4 C s 188 -33.539356 7 C s 43 -17.045757 2 C s 362 11.469747 13 C s 275 -10.216521 10 C s 189 8.940403 7 C px 102 6.735298 4 C px 103 5.976011 4 C py 278 -5.479742 10 C pz 277 4.468681 10 C py Vector 135 Occ=0.000000D+00 E= 4.239354D-01 MO Center= 3.1D-01, -3.9D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.883285 7 C s 101 -20.268647 4 C s 275 -12.932746 10 C s 43 8.908375 2 C s 271 6.638998 10 C s 190 5.699562 7 C py 103 -4.672260 4 C py 304 -4.087066 11 F s 184 -3.535100 7 C s 358 -3.178303 13 C s Vector 136 Occ=0.000000D+00 E= 4.282196D-01 MO Center= 3.5D-01, -2.1D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.232220 7 C s 101 -23.333839 4 C s 275 -21.637008 10 C s 276 5.832201 10 C px 278 5.392502 10 C pz 102 -5.217173 4 C px 43 4.801978 2 C s 97 4.515817 4 C s 449 4.213076 16 F s 358 -4.166199 13 C s Vector 137 Occ=0.000000D+00 E= 4.413151D-01 MO Center= 2.6D-01, -7.2D-02, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.945637 10 C s 188 -35.272787 7 C s 362 -32.180861 13 C s 43 20.856675 2 C s 103 -9.749323 4 C py 102 8.213737 4 C px 276 -8.208868 10 C px 365 7.002894 13 C pz 278 6.579769 10 C pz 189 5.820617 7 C px Vector 138 Occ=0.000000D+00 E= 4.424988D-01 MO Center= -3.1D-01, -6.6D-01, 3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -42.167102 7 C s 101 40.679139 4 C s 275 21.659096 10 C s 362 -19.475226 13 C s 102 9.731398 4 C px 189 9.564281 7 C px 184 7.110232 7 C s 97 -5.961937 4 C s 278 5.008175 10 C pz 365 4.992012 13 C pz Vector 139 Occ=0.000000D+00 E= 4.527140D-01 MO Center= 2.6D-01, 5.0D-02, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.244804 10 C s 188 -24.230763 7 C s 362 -20.779990 13 C s 101 -14.003906 4 C s 43 11.032906 2 C s 191 -7.971443 7 C pz 276 -5.877986 10 C px 277 -5.050709 10 C py 365 4.665945 13 C pz 189 -3.897884 7 C px Vector 140 Occ=0.000000D+00 E= 4.606020D-01 MO Center= 4.1D-01, 2.2D-01, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.945856 10 C s 188 -30.800322 7 C s 43 -13.400168 2 C s 191 -11.485074 7 C pz 189 -10.651209 7 C px 278 -8.122813 10 C pz 276 -7.574154 10 C px 277 -5.713226 10 C py 102 -5.644487 4 C px 362 -5.140405 13 C s Vector 141 Occ=0.000000D+00 E= 4.672951D-01 MO Center= -5.9D-02, -1.6D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.102173 10 C s 188 -27.106575 7 C s 101 25.231214 4 C s 362 -19.513769 13 C s 43 -10.891017 2 C s 184 -10.151546 7 C s 276 -6.753405 10 C px 333 -4.657845 12 F s 365 4.534971 13 C pz 102 4.358773 4 C px Vector 142 Occ=0.000000D+00 E= 4.806405D-01 MO Center= -2.6D-01, -1.5D-01, -8.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.883185 7 C s 101 -26.548258 4 C s 275 12.739504 10 C s 97 -11.516930 4 C s 184 11.379021 7 C s 362 -11.099939 13 C s 102 -7.655611 4 C px 189 -6.804837 7 C px 246 -6.765729 9 F s 159 4.839710 6 F s Vector 143 Occ=0.000000D+00 E= 4.857882D-01 MO Center= 5.6D-01, -1.2D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.098096 4 C s 362 20.190958 13 C s 188 -19.902280 7 C s 275 -14.528479 10 C s 43 -12.322529 2 C s 278 -8.582798 10 C pz 190 -5.657384 7 C py 184 -5.487367 7 C s 103 5.275360 4 C py 217 4.495312 8 F s Vector 144 Occ=0.000000D+00 E= 5.013386D-01 MO Center= -2.5D-01, 1.3D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.663704 4 C s 43 -34.114876 2 C s 275 22.254939 10 C s 362 -19.633319 13 C s 103 9.466912 4 C py 39 -8.684135 2 C s 184 -8.603759 7 C s 188 -8.409251 7 C s 45 6.676210 2 C py 130 -5.870485 5 F s Vector 145 Occ=0.000000D+00 E= 5.072129D-01 MO Center= -3.6D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.429835 10 C s 188 -16.227573 7 C s 101 14.828737 4 C s 362 -13.342264 13 C s 97 9.392502 4 C s 333 -6.598882 12 F s 130 -5.489454 5 F s 43 -5.137332 2 C s 276 -4.986050 10 C px 277 -4.398435 10 C py Vector 146 Occ=0.000000D+00 E= 5.208920D-01 MO Center= 3.4D-01, -1.5D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.853404 7 C s 362 -18.930430 13 C s 101 -16.896460 4 C s 271 -16.806568 10 C s 278 7.322738 10 C pz 97 -7.036772 4 C s 217 -6.873121 8 F s 189 -6.450414 7 C px 190 6.432499 7 C py 102 -6.393118 4 C px Vector 147 Occ=0.000000D+00 E= 5.315120D-01 MO Center= 1.1D-01, 7.2D-02, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.426718 4 C s 271 15.808676 10 C s 184 -9.721850 7 C s 275 -9.291388 10 C s 43 -7.581455 2 C s 39 -6.145097 2 C s 358 -5.972651 13 C s 333 -4.638822 12 F s 103 4.524288 4 C py 130 -4.074714 5 F s Vector 148 Occ=0.000000D+00 E= 5.498370D-01 MO Center= -1.1D+00, 2.4D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.405977 4 C s 43 -35.344078 2 C s 275 -18.735388 10 C s 358 12.054175 13 C s 39 -10.335033 2 C s 103 9.924666 4 C py 45 6.744148 2 C py 189 6.254491 7 C px 188 -6.056528 7 C s 191 5.331680 7 C pz Vector 149 Occ=0.000000D+00 E= 5.641840D-01 MO Center= -6.8D-01, 4.7D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.666253 7 C s 358 -8.694597 13 C s 101 7.790823 4 C s 97 7.419804 4 C s 274 6.436595 10 C pz 43 -4.873355 2 C s 39 -4.673950 2 C s 42 3.824593 2 C pz 14 -2.989624 1 F s 361 2.967098 13 C pz Vector 150 Occ=0.000000D+00 E= 5.695848D-01 MO Center= -7.4D-01, 5.2D-01, -3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.629756 10 C s 188 -11.705594 7 C s 358 -10.365542 13 C s 362 -9.159994 13 C s 97 6.115794 4 C s 101 5.872099 4 C s 449 4.231186 16 F s 271 3.956349 10 C s 467 3.763292 17 H s 39 3.742824 2 C s Vector 151 Occ=0.000000D+00 E= 5.901485D-01 MO Center= -1.1D+00, 1.5D-01, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.200008 4 C s 43 -11.727700 2 C s 39 8.299492 2 C s 97 -6.357472 4 C s 358 -4.805530 13 C s 188 -4.570013 7 C s 275 -4.004080 10 C s 98 3.798056 4 C px 184 -3.531871 7 C s 14 -3.413138 1 F s Vector 152 Occ=0.000000D+00 E= 6.128028D-01 MO Center= -9.8D-01, 6.2D-01, -8.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.607447 7 C s 184 -16.015892 7 C s 362 -10.013247 13 C s 275 9.397178 10 C s 39 -8.693269 2 C s 43 -7.842240 2 C s 271 6.912836 10 C s 98 5.368342 4 C px 101 -5.093888 4 C s 41 -4.927797 2 C py Vector 153 Occ=0.000000D+00 E= 6.264684D-01 MO Center= -5.2D-02, -1.2D-01, 3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.216015 4 C s 358 -8.977589 13 C s 271 -8.361836 10 C s 275 -7.387722 10 C s 43 6.761966 2 C s 184 -5.297677 7 C s 391 5.261103 14 F s 93 -4.917061 4 C s 39 4.693261 2 C s 185 4.293737 7 C px Vector 154 Occ=0.000000D+00 E= 6.315630D-01 MO Center= -3.0D-01, 2.5D-01, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -16.090680 10 C s 188 15.647039 7 C s 275 -14.618543 10 C s 184 12.399303 7 C s 97 -7.872638 4 C s 101 -6.695330 4 C s 358 -5.895793 13 C s 449 5.014580 16 F s 361 -4.440117 13 C pz 14 4.153130 1 F s Vector 155 Occ=0.000000D+00 E= 6.406696D-01 MO Center= 3.1D-01, -4.4D-01, 9.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.978906 13 C s 39 8.453761 2 C s 101 -6.141520 4 C s 354 -5.072239 13 C s 420 -4.683078 15 F s 99 -4.316672 4 C py 41 -3.449553 2 C py 43 3.465487 2 C s 274 2.938344 10 C pz 98 2.902187 4 C px Vector 156 Occ=0.000000D+00 E= 6.471476D-01 MO Center= 3.6D-01, -9.6D-02, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.638177 13 C s 97 11.723336 4 C s 275 11.295094 10 C s 101 -10.974659 4 C s 184 -10.108775 7 C s 362 -6.165180 13 C s 274 -6.109375 10 C pz 271 -5.762561 10 C s 185 -5.528573 7 C px 43 4.823830 2 C s Vector 157 Occ=0.000000D+00 E= 6.583179D-01 MO Center= -4.8D-03, -4.0D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.014818 7 C s 188 8.647520 7 C s 130 -4.229302 5 F s 189 -4.019449 7 C px 180 -3.904088 7 C s 246 -3.822802 9 F s 361 -3.747525 13 C pz 72 3.699299 3 F s 362 -3.655512 13 C s 449 3.500849 16 F s Vector 158 Occ=0.000000D+00 E= 6.716738D-01 MO Center= 4.6D-01, -2.2D-01, -7.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.710120 7 C s 188 -14.533869 7 C s 275 14.411933 10 C s 101 11.970901 4 C s 358 11.586866 13 C s 271 -8.049236 10 C s 43 -7.195959 2 C s 362 -6.316857 13 C s 246 -6.045395 9 F s 180 -5.474065 7 C s Vector 159 Occ=0.000000D+00 E= 6.764916D-01 MO Center= -3.9D-01, 4.1D-01, -5.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.781753 10 C s 39 15.242686 2 C s 97 -10.715806 4 C s 101 -10.537969 4 C s 14 -5.896048 1 F s 43 5.463827 2 C s 159 4.918873 6 F s 304 -4.807761 11 F s 267 -4.562894 10 C s 358 -4.368167 13 C s Vector 160 Occ=0.000000D+00 E= 6.889855D-01 MO Center= -1.7D-01, 4.4D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.937100 2 C s 101 14.240131 4 C s 275 13.433768 10 C s 358 12.500468 13 C s 362 -10.133984 13 C s 43 -8.032619 2 C s 184 7.518436 7 C s 72 -6.772206 3 F s 271 -5.204683 10 C s 35 -4.750471 2 C s Vector 161 Occ=0.000000D+00 E= 6.964127D-01 MO Center= 2.5D-02, -2.3D-01, -4.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.195604 7 C s 97 22.480305 4 C s 271 21.330140 10 C s 184 -12.002672 7 C s 101 -11.325171 4 C s 39 -10.072159 2 C s 358 -9.673948 13 C s 362 -8.127779 13 C s 304 -7.647853 11 F s 333 -7.380597 12 F s Vector 162 Occ=0.000000D+00 E= 7.133731D-01 MO Center= -9.1D-02, 1.4D-01, 8.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.954853 4 C s 358 -19.252902 13 C s 271 13.097494 10 C s 43 -12.096311 2 C s 275 -9.528257 10 C s 97 5.823240 4 C s 159 -5.838013 6 F s 420 5.470497 15 F s 103 5.141217 4 C py 354 4.584027 13 C s Vector 163 Occ=0.000000D+00 E= 7.295380D-01 MO Center= 3.2D-01, -1.1D-01, -7.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.822940 10 C s 97 14.209219 4 C s 271 -13.932754 10 C s 188 -10.910793 7 C s 362 -10.175238 13 C s 39 -7.331044 2 C s 333 5.948603 12 F s 184 5.350005 7 C s 217 -4.341667 8 F s 276 -3.976500 10 C px Vector 164 Occ=0.000000D+00 E= 7.516945D-01 MO Center= 3.7D-01, -2.3D-01, 6.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.326001 7 C s 275 -22.755172 10 C s 101 -12.985436 4 C s 39 9.852211 2 C s 184 -8.587005 7 C s 43 7.904994 2 C s 97 7.896129 4 C s 271 -7.399067 10 C s 360 5.471407 13 C py 391 5.114447 14 F s Vector 165 Occ=0.000000D+00 E= 7.710233D-01 MO Center= -1.6D-01, -1.4D-01, 6.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.379806 7 C s 39 -16.147859 2 C s 101 14.316233 4 C s 275 12.968348 10 C s 188 -12.287542 7 C s 358 -11.964145 13 C s 43 -7.120023 2 C s 217 -5.459989 8 F s 180 -5.420945 7 C s 362 -5.407410 13 C s Vector 166 Occ=0.000000D+00 E= 7.848612D-01 MO Center= -1.0D+00, 6.0D-01, -6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.890388 13 C s 39 -12.504759 2 C s 275 -9.163291 10 C s 188 8.381349 7 C s 271 -7.291062 10 C s 14 6.264866 1 F s 184 6.166155 7 C s 97 5.856901 4 C s 362 4.929594 13 C s 130 -4.162219 5 F s Vector 167 Occ=0.000000D+00 E= 7.989259D-01 MO Center= -2.1D-01, 9.2D-02, -7.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.329076 4 C s 271 -23.255007 10 C s 358 21.237619 13 C s 39 -19.444364 2 C s 275 8.226300 10 C s 184 -5.790140 7 C s 93 -5.599458 4 C s 267 5.077812 10 C s 99 4.573719 4 C py 185 4.362633 7 C px Vector 168 Occ=0.000000D+00 E= 8.050835D-01 MO Center= 5.4D-01, -5.4D-02, 7.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.153673 2 C s 184 7.870797 7 C s 275 5.780124 10 C s 449 5.242652 16 F s 97 -4.920724 4 C s 359 4.637084 13 C px 14 -4.260523 1 F s 188 -4.169780 7 C s 273 3.855226 10 C py 43 3.789041 2 C s Vector 169 Occ=0.000000D+00 E= 8.196405D-01 MO Center= -1.1D-01, -2.6D-01, -3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.257546 7 C s 271 -17.527754 10 C s 101 -11.815134 4 C s 97 -10.358617 4 C s 39 -9.539186 2 C s 43 9.056740 2 C s 180 -5.457505 7 C s 187 4.969179 7 C pz 159 4.765045 6 F s 99 4.180457 4 C py Vector 170 Occ=0.000000D+00 E= 8.910960D-01 MO Center= -3.3D-01, 1.3D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.361175 4 C s 275 -5.531268 10 C s 188 -4.264464 7 C s 185 -4.051937 7 C px 130 -3.280307 5 F s 189 3.165267 7 C px 98 -2.990691 4 C px 102 2.953200 4 C px 333 2.623952 12 F s 186 -2.562632 7 C py Vector 171 Occ=0.000000D+00 E= 9.206642D-01 MO Center= -2.9D-01, 1.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.617200 10 C s 97 10.819977 4 C s 186 7.408261 7 C py 39 -5.772590 2 C s 100 5.706764 4 C pz 130 -4.778204 5 F s 246 -4.514511 9 F s 273 -4.379580 10 C py 358 4.332651 13 C s 217 3.968427 8 F s Vector 172 Occ=0.000000D+00 E= 9.756879D-01 MO Center= -5.9D-01, 3.2D-01, -2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.519180 2 C s 271 8.015560 10 C s 40 4.668244 2 C px 275 4.136558 10 C s 333 -3.916154 12 F s 101 3.779904 4 C s 184 -3.470092 7 C s 273 3.423292 10 C py 98 -3.355449 4 C px 362 -3.292338 13 C s Vector 173 Occ=0.000000D+00 E= 9.817779D-01 MO Center= -5.0D-01, 2.4D-01, -2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.295489 13 C s 188 -4.723619 7 C s 275 4.728915 10 C s 271 -4.400296 10 C s 362 -3.410390 13 C s 304 2.889416 11 F s 100 2.871717 4 C pz 187 -2.498035 7 C pz 360 -2.324203 13 C py 97 2.173537 4 C s Vector 174 Occ=0.000000D+00 E= 9.961725D-01 MO Center= -8.2D-01, 3.0D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.316881 10 C s 362 -5.705208 13 C s 188 -5.385425 7 C s 101 4.599444 4 C s 100 4.155987 4 C pz 159 3.723005 6 F s 186 -3.595283 7 C py 187 -2.487127 7 C pz 42 -2.295779 2 C pz 97 2.141984 4 C s Vector 175 Occ=0.000000D+00 E= 1.022439D+00 MO Center= -7.7D-02, -6.0D-02, 5.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.608965 2 C s 97 -8.242014 4 C s 358 -7.036359 13 C s 362 -5.442412 13 C s 275 4.446649 10 C s 184 4.303956 7 C s 272 -4.167318 10 C px 99 -3.983209 4 C py 188 3.938360 7 C s 271 3.627486 10 C s Vector 176 Occ=0.000000D+00 E= 1.029183D+00 MO Center= -2.2D-01, 2.3D-01, 6.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.027146 7 C s 184 6.578611 7 C s 101 -5.670751 4 C s 272 4.942413 10 C px 362 -4.609644 13 C s 185 -3.520258 7 C px 189 -3.347710 7 C px 333 -2.742693 12 F s 304 -2.672111 11 F s 98 -2.656881 4 C px Vector 177 Occ=0.000000D+00 E= 1.059030D+00 MO Center= 2.1D-02, -2.4D-02, 2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.142593 2 C s 101 -6.400592 4 C s 185 -4.637812 7 C px 186 -3.782061 7 C py 360 3.652210 13 C py 246 3.591593 9 F s 274 -3.497722 10 C pz 420 -3.361804 15 F s 97 -3.027614 4 C s 98 -2.925096 4 C px Vector 178 Occ=0.000000D+00 E= 1.082177D+00 MO Center= -8.1D-01, 3.9D-01, -4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.718686 4 C s 188 -11.356798 7 C s 184 -7.287508 7 C s 97 5.442090 4 C s 43 -4.943774 2 C s 100 4.523520 4 C pz 39 -4.145993 2 C s 273 4.003256 10 C py 362 3.441359 13 C s 42 -3.264366 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113356D+00 MO Center= -4.8D-01, 1.0D-01, -3.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.956062 7 C s 271 -8.737981 10 C s 275 -6.334464 10 C s 358 4.882361 13 C s 188 4.616594 7 C s 272 3.825268 10 C px 449 -3.742181 16 F s 359 -3.630289 13 C px 100 3.384814 4 C pz 360 2.594985 13 C py Vector 180 Occ=0.000000D+00 E= 1.134496D+00 MO Center= 5.1D-02, 7.3D-02, 9.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.381271 4 C s 97 9.110914 4 C s 275 -8.207541 10 C s 271 -6.856267 10 C s 39 -5.961692 2 C s 43 -5.718274 2 C s 186 -4.348291 7 C py 99 4.298334 4 C py 217 -3.461072 8 F s 360 3.278879 13 C py Vector 181 Occ=0.000000D+00 E= 1.145718D+00 MO Center= -5.7D-01, 1.4D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.401193 7 C pz 275 -4.058361 10 C s 42 -3.665144 2 C pz 72 -3.121378 3 F s 246 3.095801 9 F s 101 2.712946 4 C s 362 2.651877 13 C s 360 -2.427831 13 C py 188 -2.329967 7 C s 39 2.171894 2 C s Vector 182 Occ=0.000000D+00 E= 1.179057D+00 MO Center= -7.9D-01, 3.6D-01, -3.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.274301 7 C s 271 -7.510812 10 C s 358 4.820831 13 C s 14 3.653690 1 F s 272 3.548506 10 C px 275 -3.222397 10 C s 361 -3.204925 13 C pz 42 -2.854360 2 C pz 184 2.549605 7 C s 185 -2.261776 7 C px Vector 183 Occ=0.000000D+00 E= 1.189315D+00 MO Center= -4.9D-01, 2.6D-01, -3.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.517799 10 C s 101 10.049261 4 C s 188 -9.825550 7 C s 184 -7.605082 7 C s 358 -6.003660 13 C s 361 4.369534 13 C pz 275 4.029155 10 C s 43 -3.711901 2 C s 97 3.659732 4 C s 42 -3.445980 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205334D+00 MO Center= -3.7D-01, 2.3D-01, -5.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.084891 7 C s 97 -4.496100 4 C s 39 4.404846 2 C s 271 -4.364262 10 C s 41 -3.791075 2 C py 188 3.321938 7 C s 187 2.584897 7 C pz 358 2.541789 13 C s 99 -2.467008 4 C py 43 -2.443191 2 C s Vector 185 Occ=0.000000D+00 E= 1.217939D+00 MO Center= -5.2D-01, 2.5D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.626964 10 C s 41 -5.072630 2 C py 98 4.191231 4 C px 39 4.076693 2 C s 184 -3.852899 7 C s 186 -2.354466 7 C py 358 -2.306969 13 C s 99 -2.186617 4 C py 275 -2.196029 10 C s 10 2.163723 1 F s Vector 186 Occ=0.000000D+00 E= 1.246590D+00 MO Center= 2.2D-02, -1.3D-01, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.383373 13 C s 271 -6.777740 10 C s 39 5.944101 2 C s 361 -5.455110 13 C pz 274 -4.360289 10 C pz 43 3.806519 2 C s 184 3.800003 7 C s 101 -3.670842 4 C s 372 -2.762934 13 C dxx 99 -2.693302 4 C py Vector 187 Occ=0.000000D+00 E= 1.255731D+00 MO Center= 2.6D-01, 1.0D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.036289 13 C s 449 -3.023229 16 F s 98 2.821564 4 C px 275 2.414963 10 C s 39 2.150236 2 C s 359 -2.155648 13 C px 130 2.006244 5 F s 180 -2.002139 7 C s 271 -1.994337 10 C s 72 -1.896975 3 F s Vector 188 Occ=0.000000D+00 E= 1.258769D+00 MO Center= -4.4D-03, 7.4D-02, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.329733 4 C s 188 5.018521 7 C s 184 -4.450610 7 C s 101 -3.399018 4 C s 39 -3.368216 2 C s 333 -2.999597 12 F s 14 2.882219 1 F s 273 2.837679 10 C py 391 2.546932 14 F s 360 2.353257 13 C py Vector 189 Occ=0.000000D+00 E= 1.264679D+00 MO Center= 7.7D-02, 2.3D-01, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.272885 7 C s 271 -12.547473 10 C s 97 -8.246864 4 C s 267 4.599400 10 C s 101 3.699196 4 C s 180 -3.714624 7 C s 288 3.500116 10 C dyy 14 3.077993 1 F s 285 3.044533 10 C dxx 290 3.058137 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286026D+00 MO Center= -7.5D-02, -1.8D-01, -5.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.806323 2 C s 184 -3.751831 7 C s 188 -3.696536 7 C s 14 2.789459 1 F s 97 2.676291 4 C s 39 -2.594936 2 C s 159 -2.352457 6 F s 242 -2.174900 9 F s 72 -2.101877 3 F s 180 2.071814 7 C s Vector 191 Occ=0.000000D+00 E= 1.296295D+00 MO Center= 1.8D-01, -1.7D-01, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.347672 10 C s 101 5.298282 4 C s 97 -4.252435 4 C s 362 -3.759042 13 C s 188 -3.668292 7 C s 272 -2.565108 10 C px 304 2.360009 11 F s 72 -2.116826 3 F s 100 -1.715286 4 C pz 159 -1.676843 6 F s Vector 192 Occ=0.000000D+00 E= 1.299349D+00 MO Center= 4.9D-01, 9.9D-02, 4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.785946 10 C s 43 -6.714316 2 C s 101 6.364938 4 C s 362 -5.355073 13 C s 420 2.993013 15 F s 103 2.520516 4 C py 184 -2.449503 7 C s 188 -2.202988 7 C s 273 -2.104697 10 C py 333 2.091496 12 F s Vector 193 Occ=0.000000D+00 E= 1.309943D+00 MO Center= 1.4D-01, -3.7D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.009102 7 C s 101 -3.104423 4 C s 97 -2.925108 4 C s 271 -2.639716 10 C s 391 -2.601881 14 F s 43 2.423520 2 C s 449 2.172690 16 F s 72 -2.153149 3 F s 387 2.052499 14 F s 198 -1.775363 7 C dxx Vector 194 Occ=0.000000D+00 E= 1.314916D+00 MO Center= 4.0D-01, -6.5D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.597853 10 C s 362 -6.740411 13 C s 358 3.867504 13 C s 271 -3.504853 10 C s 43 -3.043283 2 C s 246 -2.868173 9 F s 185 2.360626 7 C px 101 2.320477 4 C s 184 -2.283139 7 C s 203 2.138729 7 C dzz Vector 195 Occ=0.000000D+00 E= 1.322023D+00 MO Center= -8.9D-02, -5.5D-02, -5.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.407753 4 C px 329 -3.226397 12 F s 274 2.998199 10 C pz 185 2.850586 7 C px 271 2.777202 10 C s 43 2.692127 2 C s 101 -2.681678 4 C s 184 -2.442054 7 C s 126 2.269104 5 F s 358 -2.106963 13 C s Vector 196 Occ=0.000000D+00 E= 1.323620D+00 MO Center= -1.8D-01, 2.4D-01, -2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.530983 7 C s 184 -5.812372 7 C s 271 -5.225389 10 C s 362 -3.695874 13 C s 97 3.004440 4 C s 68 2.873436 3 F s 185 2.852420 7 C px 98 2.702061 4 C px 358 2.333857 13 C s 217 -2.109253 8 F s Vector 197 Occ=0.000000D+00 E= 1.335079D+00 MO Center= 2.3D-03, 1.9D-01, 1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.224975 2 C s 188 -7.431479 7 C s 101 -6.716206 4 C s 184 5.665666 7 C s 39 -4.770478 2 C s 97 -3.305284 4 C s 275 3.271110 10 C s 159 2.925364 6 F s 358 -2.918470 13 C s 362 2.606917 13 C s Vector 198 Occ=0.000000D+00 E= 1.339916D+00 MO Center= 5.9D-02, 4.2D-02, 9.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.233195 4 C s 184 8.713838 7 C s 97 -7.364017 4 C s 358 -5.585630 13 C s 43 -4.723288 2 C s 188 -4.302892 7 C s 39 2.807084 2 C s 93 2.182634 4 C s 449 2.147444 16 F s 274 2.080594 10 C pz Vector 199 Occ=0.000000D+00 E= 1.343504D+00 MO Center= -3.4D-02, 7.9D-02, 4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.454595 13 C s 101 8.194092 4 C s 97 7.361219 4 C s 43 -6.713819 2 C s 275 -6.022490 10 C s 188 -5.434675 7 C s 39 -5.002644 2 C s 278 -3.693450 10 C pz 449 -3.510289 16 F s 271 -3.489696 10 C s Vector 200 Occ=0.000000D+00 E= 1.350457D+00 MO Center= -6.7D-01, 2.5D-02, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.703550 10 C s 101 6.106834 4 C s 275 -5.388827 10 C s 97 -5.174351 4 C s 267 -2.439843 10 C s 68 2.048360 3 F s 288 -1.892970 10 C dyy 445 -1.864485 16 F s 159 -1.835063 6 F s 285 -1.839892 10 C dxx Vector 201 Occ=0.000000D+00 E= 1.355626D+00 MO Center= 2.2D-01, -5.4D-02, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.479818 7 C s 271 7.393150 10 C s 184 -6.985995 7 C s 362 -5.051163 13 C s 275 -4.816566 10 C s 278 3.607708 10 C pz 187 -3.016978 7 C pz 274 -2.842962 10 C pz 246 -2.448806 9 F s 391 2.430737 14 F s Vector 202 Occ=0.000000D+00 E= 1.359268D+00 MO Center= -5.5D-02, -2.9D-01, -5.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.997887 7 C s 275 -4.193145 10 C s 39 4.063180 2 C s 271 3.105856 10 C s 358 3.079449 13 C s 191 3.011929 7 C pz 445 -2.979367 16 F s 213 2.890504 8 F s 43 -2.727256 2 C s 362 -2.720930 13 C s Vector 203 Occ=0.000000D+00 E= 1.363834D+00 MO Center= -2.4D-02, 8.2D-02, 2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.983285 2 C s 275 11.448042 10 C s 362 -10.958326 13 C s 101 -10.519825 4 C s 103 -3.974284 4 C py 278 3.144399 10 C pz 391 3.088607 14 F s 184 3.016660 7 C s 274 2.835887 10 C pz 188 -2.746563 7 C s Vector 204 Occ=0.000000D+00 E= 1.373959D+00 MO Center= -2.8D-01, 3.2D-02, -3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.588413 4 C s 275 13.031536 10 C s 188 -10.491404 7 C s 43 -8.711544 2 C s 362 -6.136147 13 C s 97 -5.165476 4 C s 271 -3.667575 10 C s 184 3.123466 7 C s 126 -2.762682 5 F s 103 2.438207 4 C py Vector 205 Occ=0.000000D+00 E= 1.378771D+00 MO Center= 4.3D-01, -1.2D-01, 5.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -14.179573 10 C s 101 13.911148 4 C s 189 5.130147 7 C px 97 -4.833013 4 C s 102 3.576728 4 C px 271 2.838618 10 C s 191 2.651373 7 C pz 276 2.176595 10 C px 184 -2.143880 7 C s 278 2.114730 10 C pz Vector 206 Occ=0.000000D+00 E= 1.386753D+00 MO Center= 3.0D-01, -1.5D-01, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.457061 2 C s 101 -8.266495 4 C s 358 -5.261688 13 C s 362 -3.860041 13 C s 275 3.829751 10 C s 300 3.172531 11 F s 103 -2.578833 4 C py 387 2.534748 14 F s 14 -2.206700 1 F s 42 2.213602 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387692D+00 MO Center= 2.0D-01, 2.0D-01, 1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.488621 4 C s 184 4.239016 7 C s 39 -4.016629 2 C s 275 -3.818928 10 C s 271 -3.566994 10 C s 43 -3.546379 2 C s 189 3.330269 7 C px 362 -2.828851 13 C s 304 2.586607 11 F s 278 2.400443 10 C pz Vector 208 Occ=0.000000D+00 E= 1.391844D+00 MO Center= -1.6D-01, 5.1D-01, -7.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.296690 7 C s 275 -13.345754 10 C s 362 7.335705 13 C s 101 -6.986653 4 C s 39 -5.359102 2 C s 43 -3.373048 2 C s 102 -3.310609 4 C px 300 -2.881057 11 F s 97 2.591901 4 C s 72 2.509867 3 F s Vector 209 Occ=0.000000D+00 E= 1.395374D+00 MO Center= 2.0D-01, -1.9D-01, 9.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.029978 7 C s 275 -12.297402 10 C s 101 -8.582000 4 C s 358 -5.672129 13 C s 271 4.954388 10 C s 184 4.768862 7 C s 102 -3.367503 4 C px 274 3.362448 10 C pz 191 2.743191 7 C pz 217 -2.469703 8 F s Vector 210 Occ=0.000000D+00 E= 1.409972D+00 MO Center= -1.6D-01, 5.6D-01, -7.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.252648 4 C s 275 -8.441551 10 C s 184 -5.591803 7 C s 188 -5.183649 7 C s 271 4.824006 10 C s 189 4.738578 7 C px 43 -4.519999 2 C s 102 3.590351 4 C px 358 -3.492237 13 C s 159 -2.779510 6 F s Vector 211 Occ=0.000000D+00 E= 1.413507D+00 MO Center= -3.4D-01, 8.0D-01, 2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.847022 4 C s 275 -7.415536 10 C s 39 -6.626788 2 C s 188 -5.998658 7 C s 362 5.110935 13 C s 416 3.907419 15 F s 10 3.410965 1 F s 14 -2.826784 1 F s 189 2.770909 7 C px 159 -2.495635 6 F s Vector 212 Occ=0.000000D+00 E= 1.421565D+00 MO Center= 5.5D-01, -2.8D-01, 6.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.958323 10 C s 188 -11.494882 7 C s 362 -8.448710 13 C s 101 -4.365994 4 C s 97 4.117973 4 C s 191 -3.836913 7 C pz 277 -3.026994 10 C py 358 3.006968 13 C s 365 2.183759 13 C pz 155 -2.035689 6 F s Vector 213 Occ=0.000000D+00 E= 1.426468D+00 MO Center= -1.4D-01, -7.9D-02, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.154130 7 C s 275 -14.588679 10 C s 101 -11.935656 4 C s 278 6.331003 10 C pz 190 4.327383 7 C py 43 4.088538 2 C s 358 4.000928 13 C s 271 -3.813797 10 C s 191 3.415209 7 C pz 362 -3.100002 13 C s Vector 214 Occ=0.000000D+00 E= 1.431118D+00 MO Center= -1.2D-01, -2.6D-01, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.826637 7 C s 275 -18.621588 10 C s 101 -9.771922 4 C s 362 8.070727 13 C s 271 3.703140 10 C s 213 3.522552 8 F s 102 -3.487754 4 C px 97 -3.208395 4 C s 191 3.214112 7 C pz 189 -3.170258 7 C px Vector 215 Occ=0.000000D+00 E= 1.436666D+00 MO Center= 2.4D-01, -1.7D-01, -5.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.167943 7 C s 101 -18.146833 4 C s 275 -10.049634 10 C s 43 7.334833 2 C s 358 -5.307591 13 C s 97 5.145362 4 C s 271 -3.834673 10 C s 361 -2.802238 13 C pz 191 2.706899 7 C pz 41 2.517811 2 C py Vector 216 Occ=0.000000D+00 E= 1.439233D+00 MO Center= -3.5D-01, -3.3D-03, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.730419 7 C s 43 -7.209502 2 C s 184 -5.402060 7 C s 39 -4.806493 2 C s 189 -4.059412 7 C px 101 -3.720502 4 C s 103 3.497470 4 C py 102 -3.434424 4 C px 360 -3.141167 13 C py 387 -2.732784 14 F s Vector 217 Occ=0.000000D+00 E= 1.458117D+00 MO Center= -1.7D-01, 2.4D-01, 4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.279027 4 C s 188 -9.340922 7 C s 39 -7.856834 2 C s 271 -4.713131 10 C s 362 -3.727025 13 C s 275 3.473308 10 C s 97 3.453618 4 C s 72 3.043862 3 F s 387 -2.953636 14 F s 43 -2.697468 2 C s Vector 218 Occ=0.000000D+00 E= 1.464345D+00 MO Center= 2.2D-01, 3.6D-01, -1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.163758 7 C s 101 -10.914843 4 C s 97 -5.295251 4 C s 362 -4.991326 13 C s 275 4.115424 10 C s 102 -3.516434 4 C px 189 -3.416855 7 C px 39 3.175842 2 C s 271 -2.646636 10 C s 445 -2.409545 16 F s Vector 219 Occ=0.000000D+00 E= 1.469091D+00 MO Center= 1.4D-01, 2.3D-02, 4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 10.986332 13 C s 101 -9.160430 4 C s 271 7.523019 10 C s 43 7.458821 2 C s 275 -6.741208 10 C s 188 -4.347678 7 C s 278 -4.193991 10 C pz 130 4.012375 5 F s 184 3.930559 7 C s 361 3.709258 13 C pz Vector 220 Occ=0.000000D+00 E= 1.478916D+00 MO Center= -1.5D-01, 1.4D-01, 3.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.552813 10 C s 362 -8.248912 13 C s 184 -5.870072 7 C s 101 5.357023 4 C s 97 4.804717 4 C s 358 4.703802 13 C s 130 -3.937033 5 F s 159 -3.393755 6 F s 333 -2.688304 12 F s 467 -2.563177 17 H s Vector 221 Occ=0.000000D+00 E= 1.484374D+00 MO Center= -3.2D-01, -8.1D-02, -5.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.578322 10 C s 271 4.315020 10 C s 188 -3.539758 7 C s 101 3.396906 4 C s 43 -3.284781 2 C s 97 -2.859663 4 C s 189 -2.760353 7 C px 191 -2.679493 7 C pz 246 2.576401 9 F s 387 2.526430 14 F s Vector 222 Occ=0.000000D+00 E= 1.496130D+00 MO Center= -3.8D-01, -6.9D-02, -3.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.725983 2 C s 101 -9.375236 4 C s 97 5.687359 4 C s 39 5.316597 2 C s 271 -4.453459 10 C s 358 -3.689277 13 C s 467 -3.039852 17 H s 72 -2.628282 3 F s 68 2.604082 3 F s 56 -2.345038 2 C dyy Vector 223 Occ=0.000000D+00 E= 1.501737D+00 MO Center= 3.1D-01, 3.0D-02, -2.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.111127 10 C s 101 -13.226128 4 C s 362 -10.403506 13 C s 39 5.588733 2 C s 304 -4.979284 11 F s 185 4.833240 7 C px 184 -4.559458 7 C s 276 -4.318103 10 C px 333 -4.207260 12 F s 98 3.691934 4 C px Vector 224 Occ=0.000000D+00 E= 1.511533D+00 MO Center= 2.9D-01, -1.1D-01, 5.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.162515 13 C s 39 5.854029 2 C s 101 5.360831 4 C s 391 -4.581292 14 F s 354 -3.825712 13 C s 359 3.282650 13 C px 184 3.151996 7 C s 372 -3.141631 13 C dxx 445 3.053984 16 F s 377 -2.880476 13 C dzz Vector 225 Occ=0.000000D+00 E= 1.515950D+00 MO Center= -8.4D-01, -1.4D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.687890 4 C s 43 -9.762262 2 C s 39 6.970308 2 C s 358 5.916457 13 C s 130 -4.216335 5 F s 362 -3.854661 13 C s 217 -3.791886 8 F s 72 -3.570597 3 F s 103 3.222839 4 C py 449 -3.012720 16 F s Vector 226 Occ=0.000000D+00 E= 1.538155D+00 MO Center= 1.1D-01, -1.5D-01, 3.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.409013 10 C s 101 -10.495398 4 C s 271 7.669226 10 C s 362 -5.442916 13 C s 189 -4.002651 7 C px 43 3.887488 2 C s 97 -3.812762 4 C s 130 3.238087 5 F s 387 3.043467 14 F s 185 -2.843383 7 C px Vector 227 Occ=0.000000D+00 E= 1.540347D+00 MO Center= -1.6D-01, 3.1D-01, -1.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.093454 4 C s 275 15.033384 10 C s 188 -14.638126 7 C s 43 -14.251480 2 C s 362 -8.942313 13 C s 358 -7.674104 13 C s 97 -6.807801 4 C s 333 -5.475040 12 F s 184 5.127620 7 C s 130 -4.924723 5 F s Vector 228 Occ=0.000000D+00 E= 1.546661D+00 MO Center= -2.2D-01, 2.8D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.058568 10 C s 188 -10.859600 7 C s 362 -9.716108 13 C s 358 8.507278 13 C s 184 7.270414 7 C s 271 -7.127922 10 C s 39 -4.637964 2 C s 101 4.422374 4 C s 333 -3.966805 12 F s 276 -3.761196 10 C px Vector 229 Occ=0.000000D+00 E= 1.558075D+00 MO Center= 3.6D-01, -6.1D-02, -3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.682918 7 C s 362 -5.380842 13 C s 43 -5.059085 2 C s 271 -4.431272 10 C s 184 -4.218105 7 C s 97 -3.657684 4 C s 275 3.092278 10 C s 217 -2.755681 8 F s 290 2.430906 10 C dzz 40 2.206118 2 C px Vector 230 Occ=0.000000D+00 E= 1.580418D+00 MO Center= -3.7D-01, -3.4D-02, -9.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.715730 13 C s 101 -10.443307 4 C s 39 -9.473548 2 C s 271 7.681134 10 C s 97 -7.128321 4 C s 188 4.945980 7 C s 275 3.886689 10 C s 184 -3.861531 7 C s 14 3.736972 1 F s 354 -3.672151 13 C s Vector 231 Occ=0.000000D+00 E= 1.582705D+00 MO Center= -3.3D-01, 2.0D-01, -4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.842870 4 C s 39 -13.030300 2 C s 43 -11.960424 2 C s 275 -7.696439 10 C s 188 -6.334822 7 C s 362 4.520981 13 C s 333 4.043351 12 F s 103 3.442426 4 C py 35 3.147756 2 C s 246 -3.074495 9 F s Vector 232 Occ=0.000000D+00 E= 1.587386D+00 MO Center= 4.7D-01, -4.0D-01, -4.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.201595 7 C s 362 -9.236235 13 C s 184 7.461103 7 C s 217 -6.714170 8 F s 246 -6.735016 9 F s 275 5.959704 10 C s 271 5.600095 10 C s 333 -4.983942 12 F s 101 -4.522815 4 C s 43 -4.424971 2 C s Vector 233 Occ=0.000000D+00 E= 1.609767D+00 MO Center= 1.1D-01, -1.2D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.316011 10 C s 97 -8.251032 4 C s 275 -7.541404 10 C s 184 -7.367728 7 C s 43 -5.677092 2 C s 358 5.326810 13 C s 362 5.286282 13 C s 101 4.062700 4 C s 188 3.686242 7 C s 217 3.559609 8 F s Vector 234 Occ=0.000000D+00 E= 1.617081D+00 MO Center= -2.2D-01, 1.1D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 14.949071 10 C s 97 -13.455673 4 C s 101 -12.408154 4 C s 358 11.435246 13 C s 275 10.255666 10 C s 43 6.366846 2 C s 184 -5.507310 7 C s 39 4.879821 2 C s 333 -4.770369 12 F s 267 -4.233769 10 C s Vector 235 Occ=0.000000D+00 E= 1.624535D+00 MO Center= -6.8D-02, -3.7D-01, -7.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.263853 7 C s 97 -11.364704 4 C s 101 8.962008 4 C s 39 -8.574700 2 C s 275 8.403842 10 C s 180 -6.937388 7 C s 43 -6.654041 2 C s 246 -6.189789 9 F s 188 -5.515425 7 C s 198 -5.225274 7 C dxx Vector 236 Occ=0.000000D+00 E= 1.640112D+00 MO Center= 6.3D-01, 1.0D-01, 8.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.882476 13 C s 271 -12.841188 10 C s 97 10.175889 4 C s 275 -8.793378 10 C s 101 6.763958 4 C s 43 -5.853084 2 C s 362 4.864413 13 C s 188 4.492957 7 C s 354 -4.507465 13 C s 130 -3.805168 5 F s Vector 237 Occ=0.000000D+00 E= 1.662068D+00 MO Center= 2.3D-01, 9.1D-02, -2.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.016228 7 C s 188 15.003869 7 C s 101 -12.933102 4 C s 358 -12.099517 13 C s 97 -9.430977 4 C s 275 -8.143866 10 C s 39 -6.702559 2 C s 43 5.612113 2 C s 180 -5.484263 7 C s 203 -4.301966 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.671647D+00 MO Center= 2.3D-02, -2.8D-01, -5.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.610403 7 C s 271 -9.749387 10 C s 275 -9.432645 10 C s 362 6.082790 13 C s 97 -5.775906 4 C s 188 4.951372 7 C s 358 -4.882578 13 C s 39 -4.220535 2 C s 99 3.754033 4 C py 201 -3.163328 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.693932D+00 MO Center= 9.2D-02, 3.8D-02, 1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.578212 4 C s 271 22.476628 10 C s 39 -16.920522 2 C s 358 -15.488242 13 C s 101 9.271924 4 C s 43 -6.819913 2 C s 93 -5.888297 4 C s 267 -5.686259 10 C s 304 -5.329081 11 F s 159 -5.058273 6 F s Vector 240 Occ=0.000000D+00 E= 1.707935D+00 MO Center= -3.1D-01, 9.8D-03, -7.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.159676 2 C s 358 -15.940537 13 C s 271 12.178576 10 C s 184 -7.610038 7 C s 186 -4.924611 7 C py 275 4.912495 10 C s 99 -4.611910 4 C py 188 -4.186401 7 C s 40 4.156309 2 C px 272 -3.784978 10 C px Vector 241 Occ=0.000000D+00 E= 1.749161D+00 MO Center= -1.1D-01, 8.5D-02, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.424475 2 C s 97 -20.191473 4 C s 271 15.471578 10 C s 358 -9.402391 13 C s 275 -7.919040 10 C s 101 7.680984 4 C s 35 -6.335853 2 C s 93 5.297432 4 C s 53 -4.726317 2 C dxx 56 -3.882385 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.770474D+00 MO Center= 6.2D-02, -9.1D-02, -8.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.400420 7 C s 271 -14.888281 10 C s 358 11.086746 13 C s 188 -10.510897 7 C s 97 -10.360681 4 C s 180 -5.734592 7 C s 275 5.602981 10 C s 198 -4.004159 7 C dxx 267 4.001996 10 C s 203 -3.734699 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793476D+00 MO Center= -1.6D-01, 1.7D-01, -3.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.065867 4 C s 275 -4.032346 10 C s 242 -3.931035 9 F s 329 -2.963633 12 F s 159 -2.766407 6 F s 100 -2.652404 4 C pz 304 2.598957 11 F s 68 -2.367349 3 F s 187 -2.336234 7 C pz 155 -2.295325 6 F s Vector 244 Occ=0.000000D+00 E= 1.836816D+00 MO Center= -4.6D-01, 7.3D-02, 2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.855543 2 C s 271 6.443074 10 C s 97 4.369180 4 C s 184 4.190606 7 C s 358 3.550380 13 C s 126 -3.207500 5 F s 213 -2.911828 8 F s 10 -2.887702 1 F s 445 -2.863078 16 F s 387 -2.696121 14 F s Vector 245 Occ=0.000000D+00 E= 1.958311D+00 MO Center= 1.2D-02, -2.2D-01, 5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.772573 7 C s 97 -4.977332 4 C s 275 -4.876687 10 C s 39 3.682620 2 C s 101 -3.537597 4 C s 358 -2.398404 13 C s 449 1.551581 16 F s 184 1.538494 7 C s 304 1.194157 11 F s 276 1.158650 10 C px Vector 246 Occ=0.000000D+00 E= 1.976929D+00 MO Center= 5.4D-01, -4.4D-01, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.229179 4 C s 39 -3.992847 2 C s 184 -3.490225 7 C s 275 2.991893 10 C s 271 2.480839 10 C s 362 -2.082656 13 C s 43 -1.647173 2 C s 185 1.322429 7 C px 188 1.288884 7 C s 93 -1.032359 4 C s Vector 247 Occ=0.000000D+00 E= 1.991405D+00 MO Center= 3.0D-01, 9.2D-02, -4.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.674533 2 C s 97 -2.894372 4 C s 188 -2.771152 7 C s 358 2.424085 13 C s 43 1.919751 2 C s 189 1.502760 7 C px 40 1.307362 2 C px 35 -1.146714 2 C s 271 -1.121418 10 C s 14 -1.037526 1 F s Vector 248 Occ=0.000000D+00 E= 2.002813D+00 MO Center= 1.3D-01, 7.7D-02, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.936630 2 C s 271 2.682884 10 C s 358 -2.460041 13 C s 184 -2.429118 7 C s 188 -2.380058 7 C s 275 2.218239 10 C s 362 -1.787841 13 C s 97 -1.639136 4 C s 14 -1.525402 1 F s 101 1.513733 4 C s Vector 249 Occ=0.000000D+00 E= 2.012747D+00 MO Center= 4.9D-02, -8.6D-02, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.057548 4 C s 275 -3.895116 10 C s 101 -3.217368 4 C s 188 3.168277 7 C s 43 2.227405 2 C s 39 -2.039129 2 C s 271 1.670416 10 C s 126 -1.635597 5 F s 184 -1.416573 7 C s 100 1.357950 4 C pz Vector 250 Occ=0.000000D+00 E= 2.030422D+00 MO Center= -1.4D-01, -8.4D-02, -5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.599001 4 C s 39 -2.992360 2 C s 187 -2.056417 7 C pz 188 -1.717671 7 C s 101 1.491288 4 C s 274 -1.405681 10 C pz 185 -1.212128 7 C px 93 -1.165253 4 C s 98 -1.137555 4 C px 358 1.114516 13 C s Vector 251 Occ=0.000000D+00 E= 2.038009D+00 MO Center= 4.2D-01, -3.2D-02, 8.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.705618 4 C s 39 -3.529045 2 C s 184 -3.109501 7 C s 358 -2.671233 13 C s 43 -2.586799 2 C s 188 -2.548921 7 C s 97 2.456239 4 C s 360 1.839999 13 C py 273 -1.659123 10 C py 391 1.552104 14 F s Vector 252 Occ=0.000000D+00 E= 2.043411D+00 MO Center= 8.9D-01, -3.6D-01, 1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.618006 7 C s 362 -2.680575 13 C s 39 -2.618726 2 C s 97 -2.609603 4 C s 275 2.604324 10 C s 300 1.947189 11 F s 329 1.880577 12 F s 359 1.765216 13 C px 101 -1.736820 4 C s 272 -1.707916 10 C px Vector 253 Occ=0.000000D+00 E= 2.055203D+00 MO Center= -1.2D-01, 5.9D-02, -3.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.421770 7 C s 362 -3.580954 13 C s 39 3.419541 2 C s 43 -2.880997 2 C s 275 2.553115 10 C s 271 2.114079 10 C s 333 -1.880504 12 F s 358 1.824400 13 C s 217 -1.648121 8 F s 213 1.491284 8 F s Vector 254 Occ=0.000000D+00 E= 2.066427D+00 MO Center= 3.1D-01, -1.9D-01, -4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.223632 4 C s 97 4.175094 4 C s 275 -3.755729 10 C s 358 3.392610 13 C s 271 -2.690632 10 C s 43 -2.634512 2 C s 188 1.819692 7 C s 191 1.542299 7 C pz 130 -1.502232 5 F s 93 -1.319965 4 C s Vector 255 Occ=0.000000D+00 E= 2.070685D+00 MO Center= -4.6D-01, -3.7D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.766785 2 C s 358 4.142224 13 C s 362 -3.768969 13 C s 101 3.665172 4 C s 97 -3.294048 4 C s 275 2.946448 10 C s 184 -2.605861 7 C s 274 -2.040155 10 C pz 188 -1.730987 7 C s 35 -1.483235 2 C s Vector 256 Occ=0.000000D+00 E= 2.086195D+00 MO Center= 2.9D-01, 3.6D-01, 5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.903394 2 C s 97 -3.883142 4 C s 101 -3.098854 4 C s 358 -2.614186 13 C s 271 2.222558 10 C s 14 -2.016044 1 F s 188 -1.700806 7 C s 159 1.622559 6 F s 99 1.540813 4 C py 242 1.539344 9 F s Vector 257 Occ=0.000000D+00 E= 2.092019D+00 MO Center= 3.4D-01, -3.8D-01, 6.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.443699 7 C s 39 5.896280 2 C s 184 -4.991982 7 C s 358 2.443954 13 C s 362 2.137162 13 C s 35 -1.833532 2 C s 246 1.648721 9 F s 278 -1.419541 10 C pz 43 1.334812 2 C s 126 1.301891 5 F s Vector 258 Occ=0.000000D+00 E= 2.101877D+00 MO Center= 2.3D-01, 1.7D-01, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.883696 10 C s 97 4.343579 4 C s 101 -2.810287 4 C s 271 -2.565079 10 C s 358 2.396857 13 C s 189 -2.150803 7 C px 362 -2.002877 13 C s 185 1.899780 7 C px 213 -1.730569 8 F s 102 -1.505067 4 C px Vector 259 Occ=0.000000D+00 E= 2.114205D+00 MO Center= 4.0D-02, -1.1D-01, 8.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.531777 7 C s 101 -5.466492 4 C s 97 -3.257320 4 C s 271 -2.602732 10 C s 275 -2.557350 10 C s 102 -1.497539 4 C px 99 -1.205089 4 C py 130 1.198063 5 F s 213 1.168090 8 F s 274 -1.120884 10 C pz Vector 260 Occ=0.000000D+00 E= 2.117612D+00 MO Center= -3.0D-01, 3.4D-02, 5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.030370 10 C s 39 -4.666443 2 C s 184 4.311265 7 C s 188 -4.151209 7 C s 275 4.106158 10 C s 101 2.896855 4 C s 98 -1.971409 4 C px 99 1.858600 4 C py 333 -1.866570 12 F s 267 -1.673612 10 C s Vector 261 Occ=0.000000D+00 E= 2.133167D+00 MO Center= -5.4D-01, -1.4D-01, -2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.256126 7 C s 97 -5.506029 4 C s 101 1.903346 4 C s 275 -1.885075 10 C s 358 -1.737823 13 C s 39 -1.604287 2 C s 93 1.576802 4 C s 300 1.536611 11 F s 180 -1.362370 7 C s 246 -1.317146 9 F s Vector 262 Occ=0.000000D+00 E= 2.150553D+00 MO Center= 3.2D-01, 3.3D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.739087 13 C s 184 -5.422684 7 C s 97 -4.770674 4 C s 275 -2.779413 10 C s 274 -2.619924 10 C pz 354 -2.575880 13 C s 185 -2.495498 7 C px 362 2.191248 13 C s 39 -1.712776 2 C s 361 -1.698525 13 C pz Vector 263 Occ=0.000000D+00 E= 2.180402D+00 MO Center= -6.6D-01, 3.8D-01, -7.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.449673 7 C s 97 -4.935878 4 C s 358 4.673932 13 C s 271 -3.920346 10 C s 188 3.285350 7 C s 246 -1.670071 9 F s 274 -1.623363 10 C pz 361 -1.630602 13 C pz 98 -1.553441 4 C px 333 -1.449379 12 F s Vector 264 Occ=0.000000D+00 E= 2.201907D+00 MO Center= 4.3D-01, -6.0D-02, -1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.240604 10 C s 39 4.251762 2 C s 97 -4.186933 4 C s 358 -3.654749 13 C s 186 -2.954879 7 C py 267 -2.903221 10 C s 333 -2.914878 12 F s 273 2.290797 10 C py 329 -2.163305 12 F s 275 2.062453 10 C s Vector 265 Occ=0.000000D+00 E= 2.220223D+00 MO Center= -6.9D-01, 4.6D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.118171 4 C s 39 -4.452000 2 C s 188 3.923752 7 C s 101 3.404584 4 C s 43 -3.166511 2 C s 362 -3.052350 13 C s 93 -2.045279 4 C s 130 -1.927147 5 F s 217 -1.790719 8 F s 35 1.757010 2 C s Vector 266 Occ=0.000000D+00 E= 2.237286D+00 MO Center= -3.2D-01, 5.8D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.397748 10 C s 184 -4.415231 7 C s 39 -3.703825 2 C s 304 -2.170171 11 F s 275 2.049924 10 C s 101 1.949554 4 C s 42 -1.676747 2 C pz 267 -1.447327 10 C s 358 1.452665 13 C s 273 -1.442476 10 C py Vector 267 Occ=0.000000D+00 E= 2.280435D+00 MO Center= -1.1D-01, -4.2D-01, 3.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.438297 7 C s 358 -5.773484 13 C s 101 4.934354 4 C s 180 -3.374590 7 C s 217 -2.574160 8 F s 213 -2.552087 8 F s 97 -2.324069 4 C s 186 -2.317318 7 C py 198 -2.248615 7 C dxx 43 -2.157194 2 C s Vector 268 Occ=0.000000D+00 E= 2.287167D+00 MO Center= 3.0D-01, -3.4D-01, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.346191 10 C s 184 -7.426357 7 C s 358 -4.681660 13 C s 275 -4.522396 10 C s 188 3.600657 7 C s 187 -3.217170 7 C pz 97 -2.722073 4 C s 267 -2.712430 10 C s 43 -2.622338 2 C s 272 -1.939798 10 C px Vector 269 Occ=0.000000D+00 E= 2.315324D+00 MO Center= 2.3D-01, 7.5D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.452241 10 C s 275 3.902842 10 C s 184 3.835522 7 C s 358 3.439288 13 C s 39 -2.907590 2 C s 242 -2.833293 9 F s 188 2.418142 7 C s 187 -2.327336 7 C pz 246 -2.196124 9 F s 362 -2.083202 13 C s Vector 270 Occ=0.000000D+00 E= 2.325842D+00 MO Center= -1.6D-01, -4.5D-02, -4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.340451 7 C s 358 3.532621 13 C s 39 -3.339363 2 C s 272 2.851811 10 C px 97 -2.506606 4 C s 100 2.436512 4 C pz 304 -1.956300 11 F s 159 1.653242 6 F s 273 -1.573436 10 C py 300 -1.553361 11 F s Vector 271 Occ=0.000000D+00 E= 2.340849D+00 MO Center= 6.9D-02, 2.7D-01, -5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.628218 4 C s 184 -11.309747 7 C s 188 7.052256 7 C s 275 -4.677683 10 C s 101 -4.402311 4 C s 93 -3.267532 4 C s 180 2.745358 7 C s 186 -2.349689 7 C py 358 -2.225391 13 C s 39 2.196480 2 C s Vector 272 Occ=0.000000D+00 E= 2.377282D+00 MO Center= 3.3D-01, -3.9D-01, 7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.652546 10 C s 184 5.439263 7 C s 97 -4.069393 4 C s 358 -2.472403 13 C s 100 -2.268681 4 C pz 101 -2.098790 4 C s 267 -2.007039 10 C s 359 1.792159 13 C px 126 1.651567 5 F s 333 -1.614440 12 F s Vector 273 Occ=0.000000D+00 E= 2.410647D+00 MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.990801 7 C s 101 -2.060743 4 C s 271 1.530458 10 C s 275 -1.468676 10 C s 290 -1.054480 10 C dzz 100 -1.044451 4 C pz 329 -0.991088 12 F s 184 0.965819 7 C s 41 -0.926541 2 C py 267 -0.861257 10 C s Vector 274 Occ=0.000000D+00 E= 2.430632D+00 MO Center= 9.1D-02, 8.0D-02, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.390946 10 C s 358 -5.375312 13 C s 184 -4.751275 7 C s 275 -2.478048 10 C s 272 -2.399890 10 C px 361 2.116864 13 C pz 186 -1.765371 7 C py 329 -1.614911 12 F s 267 -1.439917 10 C s 188 1.412995 7 C s Vector 275 Occ=0.000000D+00 E= 2.440779D+00 MO Center= -3.4D-01, -2.4D-01, -7.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.685056 4 C s 184 3.395862 7 C s 271 2.376284 10 C s 43 -1.919636 2 C s 159 -1.841562 6 F s 101 1.643128 4 C s 275 1.402869 10 C s 213 -1.362820 8 F s 155 -1.338168 6 F s 246 -1.269948 9 F s Vector 276 Occ=0.000000D+00 E= 2.459395D+00 MO Center= -8.0D-01, 4.0D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.170179 10 C s 97 -2.955236 4 C s 188 2.002816 7 C s 187 -1.830812 7 C pz 184 -1.602454 7 C s 273 -1.465897 10 C py 185 -1.437542 7 C px 39 -1.423472 2 C s 267 -1.106998 10 C s 242 -1.065238 9 F s Vector 277 Occ=0.000000D+00 E= 2.502269D+00 MO Center= 9.2D-02, 2.3D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.147328 7 C s 39 3.018836 2 C s 358 2.213428 13 C s 362 -2.012055 13 C s 271 -1.948356 10 C s 186 -1.692302 7 C py 274 -1.463438 10 C pz 275 1.209216 10 C s 101 1.124817 4 C s 278 1.071459 10 C pz Vector 278 Occ=0.000000D+00 E= 2.523246D+00 MO Center= 2.1D-01, -1.6D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.062322 10 C s 188 2.780377 7 C s 97 2.503908 4 C s 43 -2.044299 2 C s 98 2.024830 4 C px 304 -1.980634 11 F s 272 1.949683 10 C px 362 -1.853206 13 C s 358 1.815811 13 C s 100 -1.592692 4 C pz Vector 279 Occ=0.000000D+00 E= 2.540193D+00 MO Center= -3.5D-01, 2.2D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.364763 7 C s 100 3.153234 4 C pz 358 -2.687826 13 C s 273 -2.649412 10 C py 126 -2.601298 5 F s 42 2.315056 2 C pz 14 -2.175951 1 F s 333 2.113264 12 F s 188 -1.851039 7 C s 159 1.832227 6 F s Vector 280 Occ=0.000000D+00 E= 2.556519D+00 MO Center= -4.7D-01, 4.6D-01, -5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.531140 4 C s 184 4.664688 7 C s 358 -4.328129 13 C s 43 -3.979297 2 C s 362 -3.632563 13 C s 275 3.420725 10 C s 271 2.997769 10 C s 97 2.649989 4 C s 217 -2.546385 8 F s 159 -2.143320 6 F s Vector 281 Occ=0.000000D+00 E= 2.570329D+00 MO Center= -2.2D-01, 4.7D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.083093 4 C s 275 2.818506 10 C s 362 -2.143522 13 C s 42 1.543318 2 C pz 14 -1.489659 1 F s 273 1.427573 10 C py 246 -1.359573 9 F s 43 -1.285279 2 C s 358 1.231271 13 C s 72 1.147518 3 F s Vector 282 Occ=0.000000D+00 E= 2.585567D+00 MO Center= 5.3D-01, -2.1D-01, 9.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.180638 7 C s 97 -5.848092 4 C s 271 4.257900 10 C s 360 3.075530 13 C py 387 2.758701 14 F s 272 -2.433699 10 C px 329 -2.392026 12 F s 358 -2.348693 13 C s 361 2.351649 13 C pz 391 2.297281 14 F s Vector 283 Occ=0.000000D+00 E= 2.603688D+00 MO Center= 5.1D-01, -2.8D-01, 1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.312838 13 C px 39 3.863657 2 C s 416 -3.160907 15 F s 445 2.758465 16 F s 186 -2.372404 7 C py 449 2.287527 16 F s 420 -2.261148 15 F s 275 1.918970 10 C s 362 -1.811615 13 C s 374 1.770096 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.621332D+00 MO Center= 3.8D-01, -3.1D-01, 5.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.813487 7 C s 271 -4.173069 10 C s 275 -3.405961 10 C s 187 3.021037 7 C pz 358 -2.889642 13 C s 188 2.867700 7 C s 360 2.603931 13 C py 180 -2.185041 7 C s 213 -2.169270 8 F s 391 2.075334 14 F s Vector 285 Occ=0.000000D+00 E= 2.644231D+00 MO Center= 5.7D-01, -5.8D-02, 2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.975643 7 C s 39 -3.063506 2 C s 273 2.820115 10 C py 300 2.659602 11 F s 271 -2.484519 10 C s 329 -2.285646 12 F s 180 -2.062206 7 C s 272 -1.760730 10 C px 304 1.716860 11 F s 360 -1.675900 13 C py Vector 286 Occ=0.000000D+00 E= 2.656791D+00 MO Center= -3.5D-01, 9.2D-02, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.443023 10 C s 97 -4.579192 4 C s 100 -3.798961 4 C pz 39 3.706845 2 C s 184 -3.359680 7 C s 358 -2.757500 13 C s 186 -2.709903 7 C py 272 -2.614350 10 C px 242 2.268608 9 F s 126 2.232419 5 F s Vector 287 Occ=0.000000D+00 E= 2.670830D+00 MO Center= 2.0D-01, -2.4D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.295039 10 C s 97 6.248502 4 C s 275 -2.584593 10 C s 93 -2.349207 4 C s 186 1.770165 7 C py 416 -1.674797 15 F s 272 1.646795 10 C px 101 1.578561 4 C s 267 1.462563 10 C s 126 1.440142 5 F s Vector 288 Occ=0.000000D+00 E= 2.685082D+00 MO Center= -5.2D-02, -2.0D-02, -2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.614359 7 C py 213 2.860044 8 F s 39 -2.696685 2 C s 184 2.639898 7 C s 101 -2.036399 4 C s 100 1.946631 4 C pz 242 -1.948466 9 F s 35 1.814363 2 C s 201 -1.792220 7 C dyy 271 -1.735422 10 C s Vector 289 Occ=0.000000D+00 E= 2.699056D+00 MO Center= -5.9D-01, -1.0D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.910889 6 F s 97 2.569616 4 C s 184 -2.556835 7 C s 100 2.416386 4 C pz 93 -2.354356 4 C s 116 -2.022094 4 C dzz 186 -1.951231 7 C py 98 1.710600 4 C px 99 1.539351 4 C py 272 1.361227 10 C px Vector 290 Occ=0.000000D+00 E= 2.723516D+00 MO Center= 4.5D-01, -2.0D-01, -3.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.385270 7 C s 97 -4.723176 4 C s 188 -3.820134 7 C s 362 2.641226 13 C s 358 -2.513329 13 C s 187 2.327647 7 C pz 180 -2.163949 7 C s 361 2.169129 13 C pz 300 -1.876488 11 F s 272 1.807751 10 C px Vector 291 Occ=0.000000D+00 E= 2.732024D+00 MO Center= 1.9D-01, 1.8D-01, -2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.858415 10 C s 184 -4.712975 7 C s 358 -2.681649 13 C s 273 -2.644801 10 C py 187 -2.290051 7 C pz 126 2.270159 5 F s 288 -2.222056 10 C dyy 267 -2.143778 10 C s 329 2.025851 12 F s 242 -1.795268 9 F s Vector 292 Occ=0.000000D+00 E= 2.791194D+00 MO Center= -5.5D-01, 3.6D-01, -1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.579725 4 C s 39 -5.624812 2 C s 101 -4.752099 4 C s 184 -4.324395 7 C s 185 2.716559 7 C px 99 2.355680 4 C py 466 2.356800 17 H s 43 2.185294 2 C s 275 1.905368 10 C s 41 1.862205 2 C py Vector 293 Occ=0.000000D+00 E= 2.815852D+00 MO Center= -5.8D-01, 5.0D-01, -2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.309979 10 C s 358 -5.318093 13 C s 101 5.286088 4 C s 39 5.030790 2 C s 275 -4.602598 10 C s 267 -2.842722 10 C s 466 -2.706382 17 H s 272 -2.571284 10 C px 97 -2.274777 4 C s 300 2.247742 11 F s Vector 294 Occ=0.000000D+00 E= 2.828269D+00 MO Center= -8.0D-01, 2.2D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.509835 10 C s 39 3.682141 2 C s 101 3.698091 4 C s 466 -2.712107 17 H s 43 -2.083484 2 C s 187 -1.858273 7 C pz 57 1.843218 2 C dyz 99 -1.672635 4 C py 242 -1.638819 9 F s 202 -1.576786 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.910363D+00 MO Center= -2.2D-02, -1.1D-01, 2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.554930 10 C s 271 -5.306161 10 C s 358 4.199392 13 C s 362 -3.105178 13 C s 97 2.571077 4 C s 184 2.508082 7 C s 185 2.433836 7 C px 354 -2.413965 13 C s 466 -2.391288 17 H s 101 -2.143453 4 C s Vector 296 Occ=0.000000D+00 E= 2.938440D+00 MO Center= 2.3D-01, 1.3D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.714447 9 F s 286 2.455906 10 C dxy 43 2.092295 2 C s 466 -2.057410 17 H s 186 -1.945559 7 C py 185 -1.593766 7 C px 203 -1.579063 7 C dzz 416 1.538700 15 F s 187 1.521570 7 C pz 271 -1.510664 10 C s Vector 297 Occ=0.000000D+00 E= 2.982767D+00 MO Center= -1.4D+00, 4.9D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.611618 4 C s 101 3.305550 4 C s 275 -3.261223 10 C s 40 -2.543718 2 C px 43 -2.546710 2 C s 466 -2.554584 17 H s 39 -2.117551 2 C s 362 1.886072 13 C s 358 -1.823625 13 C s 116 -1.574493 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000797D+00 MO Center= -7.1D-01, -5.1D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.818062 4 C s 39 3.495961 2 C s 184 3.415094 7 C s 99 -2.622313 4 C py 112 2.511828 4 C dxy 213 2.189582 8 F s 199 2.083301 7 C dxy 186 2.067384 7 C py 273 1.715583 10 C py 329 -1.654940 12 F s Vector 299 Occ=0.000000D+00 E= 3.048905D+00 MO Center= -5.0D-02, -2.0D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.321509 7 C s 271 -3.482604 10 C s 186 2.510901 7 C py 113 2.254256 4 C dxz 272 2.230601 10 C px 187 2.156553 7 C pz 200 1.938809 7 C dxz 180 -1.822886 7 C s 100 -1.778952 4 C pz 466 -1.722976 17 H s Vector 300 Occ=0.000000D+00 E= 3.112819D+00 MO Center= 1.6D-01, -5.1D-02, 3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.990372 7 C s 184 -2.710702 7 C s 97 2.687048 4 C s 43 -2.649569 2 C s 274 -2.017642 10 C pz 213 -1.904092 8 F s 362 -1.793664 13 C s 358 1.566284 13 C s 99 -1.511570 4 C py 201 1.497948 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.135277D+00 MO Center= 2.7D-01, -9.8D-02, 9.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.040201 7 C s 39 2.872239 2 C s 188 -2.193625 7 C s 271 -2.112839 10 C s 287 -1.933879 10 C dxz 373 1.900104 13 C dxy 272 1.727935 10 C px 300 -1.522529 11 F s 275 1.368338 10 C s 376 1.247963 13 C dyz Vector 302 Occ=0.000000D+00 E= 3.147698D+00 MO Center= 6.7D-01, -2.4D-01, 1.2D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -1.934302 12 F s 273 1.870668 10 C py 376 -1.753509 13 C dyz 188 -1.642089 7 C s 288 1.618930 10 C dyy 362 1.556426 13 C s 271 -1.481804 10 C s 289 -1.353111 10 C dyz 372 1.279899 13 C dxx 100 1.126779 4 C pz Vector 303 Occ=0.000000D+00 E= 3.243154D+00 MO Center= -8.0D-03, -7.0D-02, 2.0D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.096092 10 C s 188 2.561115 7 C s 329 2.011229 12 F s 416 1.980949 15 F s 126 -1.852548 5 F s 185 -1.786568 7 C px 445 1.745915 16 F s 155 -1.673310 6 F s 362 -1.635301 13 C s 99 -1.617923 4 C py Vector 304 Occ=0.000000D+00 E= 3.309950D+00 MO Center= -5.4D-01, 8.1D-02, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.996575 7 C s 242 -2.025824 9 F s 39 1.974143 2 C s 101 -1.863981 4 C s 275 -1.591587 10 C s 97 1.576483 4 C s 99 -1.334005 4 C py 466 1.335744 17 H s 186 1.217378 7 C py 246 -1.180588 9 F s Vector 305 Occ=0.000000D+00 E= 3.329608D+00 MO Center= -5.3D-03, -6.7D-02, -3.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.202785 11 F s 155 1.109510 6 F s 100 1.095844 4 C pz 272 -1.037638 10 C px 188 0.984281 7 C s 35 -0.885363 2 C s 159 0.838869 6 F s 112 -0.808421 4 C dxy 466 0.801883 17 H s 184 -0.785421 7 C s Vector 306 Occ=0.000000D+00 E= 3.348538D+00 MO Center= -1.2D+00, 5.8D-01, -8.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.011625 2 C dyz 38 1.556319 2 C pz 68 1.442358 3 F s 100 1.436606 4 C pz 55 1.334116 2 C dxz 42 1.265530 2 C pz 155 1.038307 6 F s 10 -1.015848 1 F s 54 -0.922582 2 C dxy 362 0.920481 13 C s Vector 307 Occ=0.000000D+00 E= 3.365290D+00 MO Center= -7.8D-02, 1.0D-01, -5.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.444066 7 C s 101 -2.462113 4 C s 39 2.167036 2 C s 57 -1.407829 2 C dyz 275 1.379256 10 C s 185 1.336779 7 C px 387 -1.342727 14 F s 300 -1.308915 11 F s 10 1.286545 1 F s 41 -1.278786 2 C py Vector 308 Occ=0.000000D+00 E= 3.385369D+00 MO Center= 1.1D-01, 1.9D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.787469 4 C s 188 -2.567628 7 C s 39 -2.181206 2 C s 300 1.838608 11 F s 272 -1.793859 10 C px 275 -1.567109 10 C s 466 -1.440789 17 H s 41 1.265652 2 C py 445 1.165722 16 F s 35 1.130430 2 C s Vector 309 Occ=0.000000D+00 E= 3.401832D+00 MO Center= 9.5D-02, -9.9D-02, 6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.326187 10 C s 271 -1.976678 10 C s 416 1.952708 15 F s 184 1.677555 7 C s 359 -1.669445 13 C px 374 -1.596337 13 C dxz 39 -1.380700 2 C s 186 1.289715 7 C py 361 -1.131303 13 C pz 272 1.119021 10 C px Vector 310 Occ=0.000000D+00 E= 3.429572D+00 MO Center= 8.1D-02, -3.6D-02, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.868905 4 C s 358 2.471865 13 C s 466 -1.977796 17 H s 184 -1.876712 7 C s 39 -1.645637 2 C s 242 -1.556564 9 F s 387 -1.554075 14 F s 187 -1.476294 7 C pz 360 -1.456693 13 C py 35 1.399436 2 C s Vector 311 Occ=0.000000D+00 E= 3.457312D+00 MO Center= -5.6D-04, -5.4D-02, 6.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.355837 4 C s 126 -1.759863 5 F s 274 -1.558620 10 C pz 213 -1.541120 8 F s 300 -1.493314 11 F s 329 -1.462357 12 F s 39 -1.359565 2 C s 242 -1.338948 9 F s 374 1.342221 13 C dxz 416 -1.343255 15 F s Vector 312 Occ=0.000000D+00 E= 3.461526D+00 MO Center= -1.3D+00, 6.8D-01, -7.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.601824 17 H s 55 -2.080724 2 C dxz 358 -2.084263 13 C s 188 -1.992788 7 C s 40 1.806006 2 C px 100 1.324856 4 C pz 155 1.330904 6 F s 97 -1.303958 4 C s 445 1.307582 16 F s 49 1.174487 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465123D+00 MO Center= -6.9D-01, 4.4D-01, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.124908 7 C s 358 -1.741366 13 C s 41 -1.665417 2 C py 98 1.610544 4 C px 43 -1.590647 2 C s 376 -1.558336 13 C dyz 93 -1.488742 4 C s 97 1.419368 4 C s 275 -1.289279 10 C s 42 -1.248046 2 C pz Vector 314 Occ=0.000000D+00 E= 3.483438D+00 MO Center= -8.0D-02, 5.6D-02, 3.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.492669 10 C s 373 2.485552 13 C dxy 101 -2.369233 4 C s 445 2.066933 16 F s 155 2.028489 6 F s 115 -1.579860 4 C dyz 359 1.441416 13 C px 362 -1.408504 13 C s 41 -1.364291 2 C py 68 1.318231 3 F s Vector 315 Occ=0.000000D+00 E= 3.518660D+00 MO Center= 1.3D-01, -2.6D-02, 6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.413850 7 C s 101 -4.014192 4 C s 376 -2.514901 13 C dyz 273 -1.752010 10 C py 358 1.665508 13 C s 300 -1.656871 11 F s 113 1.561855 4 C dxz 100 -1.507656 4 C pz 272 1.408052 10 C px 304 -1.253353 11 F s Vector 316 Occ=0.000000D+00 E= 3.531143D+00 MO Center= 4.8D-01, -2.3D-01, 1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.488369 10 C s 374 -2.398565 13 C dxz 362 -2.056536 13 C s 376 -1.806023 13 C dyz 361 -1.696542 13 C pz 271 1.546641 10 C s 267 -1.514697 10 C s 360 1.459559 13 C py 290 -1.357746 10 C dzz 97 -1.166078 4 C s Vector 317 Occ=0.000000D+00 E= 3.558148D+00 MO Center= 5.0D-01, -1.9D-01, 7.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.044638 7 C s 358 4.594491 13 C s 361 -4.405439 13 C pz 275 -4.318455 10 C s 274 -3.515500 10 C pz 271 -2.861506 10 C s 101 -2.006474 4 C s 272 1.929941 10 C px 377 1.810275 13 C dzz 287 1.730498 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571484D+00 MO Center= -1.1D+00, 5.5D-01, -8.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.720659 4 C s 188 -4.904412 7 C s 99 3.494330 4 C py 54 2.971826 2 C dxy 41 2.479544 2 C py 39 -2.447437 2 C s 43 -1.884677 2 C s 275 1.707864 10 C s 187 -1.506397 7 C pz 114 1.366444 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.616847D+00 MO Center= -1.6D-01, -8.4D-02, -4.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.536467 10 C s 185 -3.177677 7 C px 187 -2.761949 7 C pz 98 -2.732139 4 C px 272 -2.332352 10 C px 97 -1.880937 4 C s 100 -1.789239 4 C pz 111 -1.781753 4 C dxx 275 1.570127 10 C s 274 -1.526312 10 C pz Vector 320 Occ=0.000000D+00 E= 3.631799D+00 MO Center= 1.7D-01, -2.1D-01, -4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.654904 2 C s 188 2.563690 7 C s 185 1.717345 7 C px 112 -1.671097 4 C dxy 272 1.669447 10 C px 273 -1.537910 10 C py 274 1.499555 10 C pz 329 1.494373 12 F s 43 -1.456980 2 C s 200 -1.435557 7 C dxz Vector 321 Occ=0.000000D+00 E= 3.660343D+00 MO Center= -4.8D-02, -1.1D-01, -3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.509176 4 C s 43 -3.776092 2 C s 184 -3.774422 7 C s 98 3.123163 4 C px 274 -2.576436 10 C pz 287 2.333799 10 C dxz 188 -2.318679 7 C s 186 -2.257994 7 C py 112 2.238591 4 C dxy 187 -2.166073 7 C pz Vector 322 Occ=0.000000D+00 E= 3.671794D+00 MO Center= -6.5D-01, 4.5D-01, -5.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.910527 2 C s 101 3.597922 4 C s 184 -3.472313 7 C s 40 3.013068 2 C px 43 -2.303061 2 C s 466 2.306802 17 H s 68 -2.072245 3 F s 36 2.012536 2 C px 329 2.010676 12 F s 10 -1.849448 1 F s Vector 323 Occ=0.000000D+00 E= 3.680358D+00 MO Center= -2.2D-01, -2.1D-02, -5.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.008495 7 C s 101 -2.231258 4 C s 115 -2.141053 4 C dyz 274 1.934924 10 C pz 126 -1.852425 5 F s 187 1.771780 7 C pz 287 -1.662458 10 C dxz 466 1.545045 17 H s 289 -1.415922 10 C dyz 98 -1.404549 4 C px Vector 324 Occ=0.000000D+00 E= 3.697050D+00 MO Center= 2.3D-01, -8.1D-02, -1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.838820 10 C dyz 97 2.741015 4 C s 271 -2.583071 10 C s 185 2.252577 7 C px 115 -1.890348 4 C dyz 98 1.767669 4 C px 287 -1.686105 10 C dxz 113 1.487277 4 C dxz 198 -1.419835 7 C dxx 199 1.321950 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.700880D+00 MO Center= -2.7D-01, 2.0D-02, -3.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.236122 4 C s 275 -5.230387 10 C s 112 2.698589 4 C dxy 43 -2.619133 2 C s 186 -2.177570 7 C py 362 1.838865 13 C s 286 -1.788817 10 C dxy 115 1.671568 4 C dyz 68 -1.439967 3 F s 185 -1.368044 7 C px Vector 326 Occ=0.000000D+00 E= 3.721569D+00 MO Center= -2.8D-01, -8.0D-02, -4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.542902 7 C s 113 -3.652508 4 C dxz 184 3.131753 7 C s 202 2.338976 7 C dyz 200 -2.030764 7 C dxz 275 -1.722992 10 C s 187 1.598923 7 C pz 289 1.525854 10 C dyz 57 1.264485 2 C dyz 126 -1.213369 5 F s Vector 327 Occ=0.000000D+00 E= 3.793683D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.729814 10 C s 188 5.514453 7 C s 199 -3.027348 7 C dxy 198 -2.594936 7 C dxx 290 2.333682 10 C dzz 300 -2.263089 11 F s 112 -2.215265 4 C dxy 329 2.000788 12 F s 289 1.859941 10 C dyz 273 -1.815912 10 C py Vector 328 Occ=0.000000D+00 E= 3.824561D+00 MO Center= -1.3D-01, -5.3D-02, -6.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.771716 8 F s 242 -3.677058 9 F s 186 2.858717 7 C py 200 -2.799952 7 C dxz 188 2.342266 7 C s 466 2.294954 17 H s 115 2.274763 4 C dyz 101 -2.098614 4 C s 100 -2.072657 4 C pz 155 -2.064943 6 F s Vector 329 Occ=0.000000D+00 E= 3.883788D+00 MO Center= -1.2D-01, -1.0D-02, -4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.701175 2 C s 466 2.301577 17 H s 40 2.150271 2 C px 242 2.028603 9 F s 358 -1.968196 13 C s 185 -1.857105 7 C px 99 -1.795527 4 C py 213 -1.744698 8 F s 274 1.748273 10 C pz 126 1.695527 5 F s Vector 330 Occ=0.000000D+00 E= 3.945975D+00 MO Center= -6.0D-01, 2.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.335855 13 C s 275 -3.183890 10 C s 43 2.969071 2 C s 188 -2.829028 7 C s 416 2.612483 15 F s 445 -2.606503 16 F s 466 2.489712 17 H s 155 2.462140 6 F s 359 -2.272387 13 C px 126 -2.239663 5 F s Vector 331 Occ=0.000000D+00 E= 4.001174D+00 MO Center= -1.4D+00, 1.3D+00, -9.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.346447 3 F s 10 -4.169997 1 F s 275 -3.664534 10 C s 14 2.527002 1 F s 72 -2.447046 3 F s 362 2.311217 13 C s 329 -2.058608 12 F s 155 -1.816625 6 F s 38 1.785785 2 C pz 184 -1.776543 7 C s Vector 332 Occ=0.000000D+00 E= 4.036806D+00 MO Center= 7.1D-01, -6.0D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.480105 14 F s 416 -5.410053 15 F s 101 -4.018377 4 C s 300 -2.875620 11 F s 445 -2.791735 16 F s 360 2.599982 13 C py 271 2.524248 10 C s 389 2.398422 14 F py 356 2.386486 13 C py 43 2.170958 2 C s Vector 333 Occ=0.000000D+00 E= 4.045433D+00 MO Center= 3.9D-01, 1.8D-03, 1.4D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 5.995156 15 F s 445 -5.691195 16 F s 184 -2.495147 7 C s 300 1.883810 11 F s 359 -1.732484 13 C px 387 1.728313 14 F s 275 -1.686906 10 C s 355 -1.662341 13 C px 358 -1.649598 13 C s 126 -1.522529 5 F s Vector 334 Occ=0.000000D+00 E= 4.049675D+00 MO Center= -2.2D+00, 1.0D+00, -1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.699453 1 F s 42 -3.529753 2 C pz 68 -2.660591 3 F s 271 -2.494691 10 C s 188 -1.652294 7 C s 358 1.637164 13 C s 72 -1.550940 3 F s 101 1.435472 4 C s 275 1.341084 10 C s 57 -1.294008 2 C dyz Vector 335 Occ=0.000000D+00 E= 4.092311D+00 MO Center= -6.5D-01, -2.0D-01, -8.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.010641 6 F s 275 -4.790762 10 C s 213 3.997080 8 F s 97 -3.537559 4 C s 362 3.511273 13 C s 126 -3.137159 5 F s 242 -2.790895 9 F s 329 -2.706200 12 F s 68 -2.540636 3 F s 188 2.441013 7 C s Vector 336 Occ=0.000000D+00 E= 4.121837D+00 MO Center= -2.0D-01, 3.0D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.299668 4 C s 188 -5.200888 7 C s 242 -4.559283 9 F s 43 -3.994771 2 C s 126 3.843514 5 F s 275 3.355242 10 C s 329 3.204375 12 F s 10 -2.952127 1 F s 68 -2.934690 3 F s 416 2.768160 15 F s Vector 337 Occ=0.000000D+00 E= 4.127493D+00 MO Center= -1.6D+00, 5.2D-01, -8.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.947559 2 C s 184 3.250142 7 C s 199 -1.819653 7 C dxy 155 -1.754165 6 F s 97 -1.743260 4 C s 35 -1.571587 2 C s 53 -1.552317 2 C dxx 112 -1.474408 4 C dxy 40 1.357141 2 C px 101 1.329673 4 C s Vector 338 Occ=0.000000D+00 E= 4.144513D+00 MO Center= 7.5D-01, -1.5D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.080089 7 C s 275 -4.853916 10 C s 300 -4.647632 11 F s 416 4.118651 15 F s 358 -3.963535 13 C s 213 3.063293 8 F s 445 3.031532 16 F s 271 2.937943 10 C s 362 2.835913 13 C s 10 2.433862 1 F s Vector 339 Occ=0.000000D+00 E= 4.193286D+00 MO Center= 2.1D-01, -2.2D-01, -3.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.956331 4 C s 300 -5.646317 11 F s 155 5.309876 6 F s 387 -4.185322 14 F s 275 -2.998537 10 C s 68 2.901378 3 F s 329 2.755570 12 F s 100 2.366945 4 C pz 272 2.325602 10 C px 126 -2.300005 5 F s Vector 340 Occ=0.000000D+00 E= 4.224820D+00 MO Center= 2.2D-01, -2.6D-01, 4.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.749338 8 F s 242 -4.556463 9 F s 358 3.957609 13 C s 445 -3.454812 16 F s 97 3.358029 4 C s 43 3.315591 2 C s 155 -3.255527 6 F s 101 -2.838826 4 C s 10 2.686325 1 F s 362 -2.470385 13 C s Vector 341 Occ=0.000000D+00 E= 4.249060D+00 MO Center= 4.9D-01, 2.5D-01, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.063391 10 C s 329 -4.471367 12 F s 300 -4.028247 11 F s 68 -3.971162 3 F s 10 -3.508206 1 F s 39 3.283172 2 C s 155 -2.810662 6 F s 213 -2.661528 8 F s 362 2.664230 13 C s 275 -2.098479 10 C s Vector 342 Occ=0.000000D+00 E= 4.275298D+00 MO Center= 2.3D-01, -9.1D-02, 4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.035432 7 C s 445 3.413553 16 F s 213 -2.603477 8 F s 101 -2.580621 4 C s 275 -2.496475 10 C s 97 -2.429269 4 C s 362 2.396363 13 C s 387 2.379655 14 F s 188 2.194420 7 C s 68 1.885253 3 F s Vector 343 Occ=0.000000D+00 E= 4.288436D+00 MO Center= -8.0D-05, -3.3D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.516821 4 C s 184 -4.171143 7 C s 97 3.385985 4 C s 329 2.916198 12 F s 43 -2.642815 2 C s 188 -2.427943 7 C s 271 -1.968136 10 C s 213 1.936531 8 F s 126 -1.863029 5 F s 358 1.637588 13 C s Vector 344 Occ=0.000000D+00 E= 4.309776D+00 MO Center= -2.8D-01, -4.4D-01, 1.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.399762 4 C s 126 7.106483 5 F s 97 -5.809386 4 C s 271 4.649486 10 C s 329 -4.531146 12 F s 43 -4.417183 2 C s 184 -4.087245 7 C s 213 3.848883 8 F s 155 3.508882 6 F s 103 1.924022 4 C py Vector 345 Occ=0.000000D+00 E= 4.324587D+00 MO Center= 3.6D-01, 4.2D-01, -4.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.069760 10 C s 184 -6.343319 7 C s 242 5.874380 9 F s 362 -3.760746 13 C s 329 3.392085 12 F s 188 3.170290 7 C s 300 2.723070 11 F s 43 -2.558059 2 C s 101 -1.962430 4 C s 68 -1.922367 3 F s Vector 346 Occ=0.000000D+00 E= 4.328376D+00 MO Center= -4.4D-01, 9.4D-02, 3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.932443 7 C s 275 -10.742457 10 C s 184 -5.305197 7 C s 101 -5.213756 4 C s 445 -3.371446 16 F s 10 -3.223780 1 F s 242 3.086311 9 F s 362 3.042818 13 C s 213 2.574356 8 F s 191 2.258278 7 C pz Vector 347 Occ=0.000000D+00 E= 4.359873D+00 MO Center= -6.9D-02, -5.8D-02, -5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.546572 4 C s 275 -12.016434 10 C s 362 8.399699 13 C s 43 -8.212284 2 C s 188 -5.071957 7 C s 300 -3.242777 11 F s 155 3.098250 6 F s 103 3.038211 4 C py 126 2.965928 5 F s 159 -2.513304 6 F s Vector 348 Occ=0.000000D+00 E= 4.370682D+00 MO Center= 6.1D-01, -7.8D-01, -6.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.154742 7 C s 275 -14.352847 10 C s 101 -9.533158 4 C s 213 4.847298 8 F s 217 -3.301289 8 F s 191 3.098964 7 C pz 242 3.020263 9 F s 271 -2.653124 10 C s 102 -2.463797 4 C px 246 -2.377479 9 F s Vector 349 Occ=0.000000D+00 E= 4.377210D+00 MO Center= 3.0D-01, -7.2D-02, 2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.495835 7 C s 242 3.239678 9 F s 362 -3.182422 13 C s 97 -2.981493 4 C s 213 -2.966394 8 F s 271 2.968500 10 C s 300 -2.911862 11 F s 445 -2.495424 16 F s 449 2.412375 16 F s 184 2.101348 7 C s Vector 350 Occ=0.000000D+00 E= 4.405929D+00 MO Center= -3.9D-02, -1.1D-01, -1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.084444 10 C s 362 -5.143409 13 C s 188 3.566996 7 C s 242 -3.459493 9 F s 358 -2.758507 13 C s 126 -2.744679 5 F s 184 2.579160 7 C s 271 2.474170 10 C s 97 2.351321 4 C s 217 -2.282819 8 F s Vector 351 Occ=0.000000D+00 E= 4.418553D+00 MO Center= -2.8D-01, 3.2D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.783185 4 C s 275 -6.866406 10 C s 43 -5.785552 2 C s 97 3.616819 4 C s 329 -3.480965 12 F s 188 2.563243 7 C s 213 -2.458999 8 F s 39 -2.372929 2 C s 130 -2.116527 5 F s 126 2.010946 5 F s Vector 352 Occ=0.000000D+00 E= 4.429513D+00 MO Center= -2.8D-01, 1.6D-01, 6.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.683529 10 C s 101 6.178666 4 C s 43 -5.257797 2 C s 362 -5.137380 13 C s 126 4.968220 5 F s 329 4.767596 12 F s 333 -3.835425 12 F s 130 -3.783550 5 F s 184 -2.953594 7 C s 188 2.904710 7 C s Vector 353 Occ=0.000000D+00 E= 4.478387D+00 MO Center= -2.7D-01, 1.3D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.055068 2 C s 97 1.936904 4 C s 358 -1.865736 13 C s 213 1.814714 8 F s 184 -1.804638 7 C s 101 -1.712496 4 C s 181 -1.677830 7 C px 39 1.582785 2 C s 362 -1.577551 13 C s 94 -1.563420 4 C px Vector 354 Occ=0.000000D+00 E= 4.861064D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.650900 4 C s 43 -5.666828 2 C s 188 -2.300002 7 C s 184 1.569755 7 C s 275 -1.502592 10 C s 36 -1.419433 2 C px 103 1.386101 4 C py 467 1.344427 17 H s 469 -1.206945 17 H px 97 -1.024847 4 C s Vector 355 Occ=0.000000D+00 E= 6.292498D+00 MO Center= 1.2D+00, -7.6D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.020208 7 C s 101 -2.670766 4 C s 278 1.936266 10 C pz 362 -1.882263 13 C s 43 1.448497 2 C s 271 1.002942 10 C s 190 0.961233 7 C py 275 -0.962295 10 C s 384 0.852562 14 F px 103 -0.695378 4 C py Vector 356 Occ=0.000000D+00 E= 6.315653D+00 MO Center= 3.4D-01, -2.6D-01, 6.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.862948 10 C s 43 1.370402 2 C s 97 -1.266579 4 C s 188 -1.237295 7 C s 101 -1.150559 4 C s 414 -0.859427 15 F py 103 -0.718127 4 C py 410 0.687329 15 F py 213 -0.651839 8 F s 186 -0.637748 7 C py Vector 357 Occ=0.000000D+00 E= 6.321245D+00 MO Center= -1.6D-02, 6.9D-01, -3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.557880 2 C s 101 -1.425579 4 C s 188 -1.290674 7 C s 97 -1.211762 4 C s 39 1.052556 2 C s 189 -0.875091 7 C px 191 -0.851932 7 C pz 271 0.774637 10 C s 362 0.703903 13 C s 65 0.696850 3 F px Vector 358 Occ=0.000000D+00 E= 6.328821D+00 MO Center= -3.4D-01, 3.4D-01, -7.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.814738 7 C s 39 -2.435511 2 C s 43 -2.217170 2 C s 103 0.889100 4 C py 102 -0.877398 4 C px 14 0.774295 1 F s 35 0.734027 2 C s 72 0.721333 3 F s 362 -0.717350 13 C s 414 -0.707301 15 F py Vector 359 Occ=0.000000D+00 E= 6.333232D+00 MO Center= 1.9D-01, -2.2D-01, 1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.224928 7 C s 275 -2.199754 10 C s 43 2.101318 2 C s 362 1.972952 13 C s 97 1.108615 4 C s 360 1.071362 13 C py 189 0.874089 7 C px 391 0.853040 14 F s 103 -0.737252 4 C py 184 0.698873 7 C s Vector 360 Occ=0.000000D+00 E= 6.344456D+00 MO Center= 1.7D-01, 2.6D-01, 4.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.403030 7 C s 275 -2.814483 10 C s 39 -2.436463 2 C s 101 -2.264757 4 C s 43 -1.525257 2 C s 102 -1.380175 4 C px 278 0.876224 10 C pz 276 0.796891 10 C px 97 0.732106 4 C s 358 0.677916 13 C s Vector 361 Occ=0.000000D+00 E= 6.353812D+00 MO Center= 3.0D-02, 1.8D-01, 7.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.137211 10 C s 362 -3.145958 13 C s 358 -2.381513 13 C s 101 2.242643 4 C s 188 -2.230658 7 C s 184 1.689561 7 C s 43 -1.666581 2 C s 39 -1.285583 2 C s 391 0.922954 14 F s 365 0.886537 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367750D+00 MO Center= -7.8D-01, -2.0D-01, -8.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.485112 10 C s 101 -2.812550 4 C s 189 -2.663358 7 C px 278 -1.859756 10 C pz 191 -1.537167 7 C pz 188 -1.490724 7 C s 97 1.465834 4 C s 39 -1.191156 2 C s 102 -1.126006 4 C px 43 -0.961537 2 C s Vector 363 Occ=0.000000D+00 E= 6.381592D+00 MO Center= 5.8D-02, 1.8D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.141031 4 C s 188 -2.854652 7 C s 189 1.708845 7 C px 102 1.655232 4 C px 275 -1.394069 10 C s 97 -1.226488 4 C s 184 1.083964 7 C s 43 -1.015655 2 C s 39 0.992582 2 C s 358 0.966515 13 C s Vector 364 Occ=0.000000D+00 E= 6.395374D+00 MO Center= 3.0D-01, -1.6D-01, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.275754 10 C s 188 -2.357612 7 C s 362 -2.150521 13 C s 358 -1.070413 13 C s 97 -0.977053 4 C s 191 -0.854262 7 C pz 391 0.846697 14 F s 359 -0.841418 13 C px 272 -0.833199 10 C px 449 -0.812330 16 F s Vector 365 Occ=0.000000D+00 E= 6.399380D+00 MO Center= 2.4D-02, 6.0D-01, 2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.507832 4 C s 188 -1.487555 7 C s 39 1.454284 2 C s 97 -1.184470 4 C s 275 -1.005056 10 C s 358 -0.962484 13 C s 362 -0.890813 13 C s 189 0.756460 7 C px 449 0.754555 16 F s 14 -0.721022 1 F s Vector 366 Occ=0.000000D+00 E= 6.404206D+00 MO Center= 4.9D-01, 4.1D-02, 1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.857867 4 C s 188 -1.773746 7 C s 271 -1.209562 10 C s 275 1.140263 10 C s 360 -1.124138 13 C py 391 -0.953589 14 F s 189 0.916966 7 C px 362 -0.809594 13 C s 329 0.802227 12 F s 39 -0.771255 2 C s Vector 367 Occ=0.000000D+00 E= 6.408974D+00 MO Center= 9.3D-02, 2.2D-02, -8.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.422605 10 C s 358 3.237005 13 C s 188 -2.332979 7 C s 271 -1.721540 10 C s 184 1.104303 7 C s 101 1.083176 4 C s 43 -1.036591 2 C s 354 -0.932144 13 C s 210 -0.761272 8 F px 65 0.743928 3 F px Vector 368 Occ=0.000000D+00 E= 6.418771D+00 MO Center= -3.0D-01, -3.9D-02, -5.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.876500 4 C s 188 -3.703303 7 C s 275 2.952520 10 C s 43 -1.822306 2 C s 362 -1.613508 13 C s 102 1.397790 4 C px 271 -1.396913 10 C s 358 1.318675 13 C s 184 -1.105148 7 C s 124 0.852305 5 F py Vector 369 Occ=0.000000D+00 E= 6.421923D+00 MO Center= -8.3D-02, -6.7D-01, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.811171 4 C s 275 -1.424206 10 C s 98 -0.961103 4 C px 102 0.875099 4 C px 184 0.859527 7 C s 278 0.860648 10 C pz 189 0.839595 7 C px 130 -0.776701 5 F s 99 -0.753138 4 C py 152 -0.732653 6 F px Vector 370 Occ=0.000000D+00 E= 6.434522D+00 MO Center= 6.6D-02, -1.6D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.926568 7 C s 362 -1.797691 13 C s 184 -1.685321 7 C s 101 1.628861 4 C s 43 -1.425073 2 C s 130 -1.323357 5 F s 100 1.171447 4 C pz 333 -1.057263 12 F s 278 0.966385 10 C pz 191 0.956779 7 C pz Vector 371 Occ=0.000000D+00 E= 6.447225D+00 MO Center= 8.3D-01, 2.5D-01, -3.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.295883 4 C s 275 3.012143 10 C s 188 -2.867629 7 C s 43 -2.590053 2 C s 358 2.437990 13 C s 97 -2.127472 4 C s 333 -1.406127 12 F s 273 1.065837 10 C py 186 1.017809 7 C py 354 -0.809600 13 C s Vector 372 Occ=0.000000D+00 E= 6.452689D+00 MO Center= 2.0D-01, -5.7D-01, 3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.750019 13 C s 362 2.578466 13 C s 271 2.171593 10 C s 275 -2.151251 10 C s 43 -1.684080 2 C s 187 -1.377862 7 C pz 188 1.381233 7 C s 246 -1.374633 9 F s 101 0.985357 4 C s 416 -0.915609 15 F s Vector 373 Occ=0.000000D+00 E= 6.461580D+00 MO Center= 1.3D-01, -4.3D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.547158 10 C s 358 3.395361 13 C s 101 -2.017425 4 C s 39 -1.779463 2 C s 272 1.722361 10 C px 271 -1.495479 10 C s 362 -1.435203 13 C s 43 1.252913 2 C s 188 -1.206057 7 C s 186 1.049816 7 C py Vector 374 Occ=0.000000D+00 E= 6.509501D+00 MO Center= -8.6D-01, 3.1D-01, 6.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.809596 4 C s 188 -6.097028 7 C s 184 2.859106 7 C s 275 2.706864 10 C s 43 -1.895604 2 C s 39 1.716586 2 C s 99 -1.265848 4 C py 445 1.261470 16 F s 362 -1.074567 13 C s 444 1.056289 16 F pz Vector 375 Occ=0.000000D+00 E= 6.521843D+00 MO Center= 2.5D-01, 3.8D-01, 8.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.919097 7 C s 97 3.548197 4 C s 275 -3.448419 10 C s 271 3.049413 10 C s 184 -1.980131 7 C s 130 -1.632069 5 F s 39 -1.429885 2 C s 358 -1.306587 13 C s 191 1.271715 7 C pz 333 -1.083004 12 F s Vector 376 Occ=0.000000D+00 E= 6.527231D+00 MO Center= 3.7D-01, -3.7D-01, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.849430 10 C s 362 -1.608939 13 C s 185 1.560902 7 C px 97 1.192253 4 C s 246 -1.140615 9 F s 304 -1.049626 11 F s 278 0.893946 10 C pz 245 -0.804118 9 F pz 188 0.798624 7 C s 210 0.754405 8 F px Vector 377 Occ=0.000000D+00 E= 6.550860D+00 MO Center= 1.8D-02, -2.6D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.507311 10 C s 362 -5.437147 13 C s 188 3.462534 7 C s 101 3.306473 4 C s 43 -2.835202 2 C s 97 2.681192 4 C s 184 2.387058 7 C s 217 -2.234254 8 F s 246 -1.835921 9 F s 278 1.725597 10 C pz Vector 378 Occ=0.000000D+00 E= 6.562825D+00 MO Center= -3.2D-01, -2.4D-01, -1.3D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.256959 10 C s 101 -3.534401 4 C s 362 -3.036018 13 C s 184 2.439840 7 C s 271 2.212305 10 C s 358 -2.004443 13 C s 188 1.791772 7 C s 39 -1.595020 2 C s 126 1.600263 5 F s 97 -1.555601 4 C s Vector 379 Occ=0.000000D+00 E= 6.574284D+00 MO Center= -8.0D-02, -3.8D-01, -6.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.767863 7 C s 275 -3.639519 10 C s 97 3.570963 4 C s 188 -2.173605 7 C s 271 -2.101745 10 C s 43 1.940869 2 C s 189 1.753051 7 C px 304 1.654486 11 F s 362 1.632399 13 C s 101 1.490936 4 C s Vector 380 Occ=0.000000D+00 E= 6.582185D+00 MO Center= 1.1D+00, -8.3D-02, -3.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.137631 10 C s 188 8.469891 7 C s 271 -4.395637 10 C s 101 -3.939916 4 C s 184 3.923549 7 C s 362 3.098472 13 C s 333 1.489363 12 F s 304 1.410326 11 F s 191 1.214373 7 C pz 267 1.196391 10 C s Vector 381 Occ=0.000000D+00 E= 6.619943D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.136128 4 C s 43 -5.431613 2 C s 39 -4.858979 2 C s 97 3.764126 4 C s 184 1.510880 7 C s 271 -1.518283 10 C s 103 1.421028 4 C py 358 1.339673 13 C s 14 1.185638 1 F s 246 -1.168848 9 F s Vector 382 Occ=0.000000D+00 E= 6.741741D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.151413 7 C s 275 -2.102353 10 C s 101 1.521948 4 C s 271 -1.525744 10 C s 97 1.388813 4 C s 184 1.265145 7 C s 43 -1.184775 2 C s 9 0.995446 1 F pz 39 -0.957124 2 C s 5 -0.739024 1 F pz Vector 383 Occ=0.000000D+00 E= 6.775427D+00 MO Center= 6.7D-01, -6.0D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.091143 4 C s 97 1.085206 4 C s 385 -1.080273 14 F py 381 0.798963 14 F py 188 -0.775536 7 C s 360 0.776583 13 C py 356 -0.638921 13 C py 391 0.625887 14 F s 273 -0.610660 10 C py 327 0.578444 12 F py Vector 384 Occ=0.000000D+00 E= 6.812240D+00 MO Center= 2.8D-01, -3.8D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.897273 7 C s 100 0.842584 4 C pz 290 0.699400 10 C dzz 273 -0.693794 10 C py 362 -0.692078 13 C s 185 -0.668211 7 C px 211 -0.641383 8 F py 275 0.639950 10 C s 297 -0.614586 11 F px 39 -0.597109 2 C s Vector 385 Occ=0.000000D+00 E= 6.831081D+00 MO Center= 2.3D-01, -9.2D-02, 1.6D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.519269 7 C s 184 1.755742 7 C s 101 -1.557375 4 C s 271 1.199841 10 C s 358 -1.087803 13 C s 442 -1.026700 16 F px 97 -0.960952 4 C s 362 -0.870454 13 C s 186 -0.832757 7 C py 355 -0.811317 13 C px Vector 386 Occ=0.000000D+00 E= 6.883637D+00 MO Center= 2.0D-01, -8.3D-02, -9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.571432 7 C s 101 -2.821073 4 C s 275 -2.228391 10 C s 184 1.107054 7 C s 43 0.946228 2 C s 115 -0.796346 4 C dyz 297 -0.723254 11 F px 276 0.651185 10 C px 327 0.650895 12 F py 200 0.645179 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.940801D+00 MO Center= 5.4D-01, -3.9D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -1.004056 13 C s 39 0.965689 2 C s 211 0.891662 8 F py 362 0.830517 13 C s 275 -0.785270 10 C s 97 0.758379 4 C s 288 0.735754 10 C dyy 99 0.716031 4 C py 327 0.711759 12 F py 241 -0.696338 9 F pz Vector 388 Occ=0.000000D+00 E= 8.668529D+00 MO Center= 8.3D-01, -2.3D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.766958 13 C s 271 -9.737515 10 C s 354 3.314435 13 C s 372 -3.105312 13 C dxx 375 -3.092645 13 C dyy 377 -3.042750 13 C dzz 184 2.796076 7 C s 366 -2.530574 13 C dxx 369 -2.531504 13 C dyy 371 -2.488058 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677345D+00 MO Center= 2.3D-02, -3.2D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.420228 7 C s 97 -8.526733 4 C s 271 -4.520314 10 C s 358 -3.973282 13 C s 180 2.856728 7 C s 203 -2.796397 7 C dzz 198 -2.774670 7 C dxx 201 -2.756554 7 C dyy 39 2.253153 2 C s 195 -2.247603 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700123D+00 MO Center= -1.2D+00, 6.4D-01, -7.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.574861 2 C s 97 -6.653993 4 C s 271 4.719615 10 C s 184 -4.051749 7 C s 35 3.357710 2 C s 53 -2.997247 2 C dxx 58 -2.857795 2 C dzz 56 -2.838461 2 C dyy 101 -2.577326 4 C s 47 -2.466618 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722447D+00 MO Center= -6.5D-01, 2.5D-01, -3.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.972741 4 C s 39 5.281629 2 C s 271 -4.999951 10 C s 358 -3.697538 13 C s 35 3.206422 2 C s 93 2.818116 4 C s 101 -2.231668 4 C s 114 -2.145351 4 C dyy 116 -2.123009 4 C dzz 267 -2.092822 10 C s Vector 392 Occ=0.000000D+00 E= 8.770747D+00 MO Center= 3.1D-01, -1.7D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.719026 7 C s 271 6.507714 10 C s 97 3.907859 4 C s 180 3.297609 7 C s 267 3.124874 10 C s 93 2.470528 4 C s 192 -1.950173 7 C dxx 197 -1.932957 7 C dzz 198 -1.942251 7 C dxx 203 -1.928125 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983818D+00 MO Center= 3.8D-01, -3.6D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.697242 4 C s 188 -1.258395 7 C s 271 1.074556 10 C s 275 1.078610 10 C s 39 -0.966490 2 C s 397 -0.951471 14 F dxz 184 -0.902236 7 C s 457 0.799007 16 F dyz 101 0.717214 4 C s 428 -0.561992 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993270D+00 MO Center= 7.8D-01, -7.2D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.793946 10 C s 428 -0.747549 15 F dyz 97 0.732704 4 C s 188 0.604365 7 C s 39 -0.590773 2 C s 395 0.569235 14 F dxx 400 -0.541041 14 F dzz 184 -0.501987 7 C s 251 -0.503816 9 F dxy 43 -0.468897 2 C s Vector 395 Occ=0.000000D+00 E= 9.008126D+00 MO Center= 4.6D-01, 7.3D-02, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.387067 2 C s 358 -1.003410 13 C s 188 -0.995689 7 C s 184 -0.784971 7 C s 425 0.788840 15 F dxy 457 0.778732 16 F dyz 454 0.665184 16 F dxy 97 -0.637829 4 C s 14 -0.582621 1 F s 271 0.492313 10 C s Vector 396 Occ=0.000000D+00 E= 9.010264D+00 MO Center= -1.0D+00, -1.3D-01, -8.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.254576 7 C s 97 -0.963845 4 C s 101 -0.762407 4 C s 184 0.626586 7 C s 136 0.622190 5 F dxz 138 -0.615146 5 F dyz 167 -0.579542 6 F dyz 39 0.517383 2 C s 187 0.493424 7 C pz 165 0.442638 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010967D+00 MO Center= -5.4D-02, 1.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.022719 13 C s 78 -0.672744 3 F dxz 271 -0.605184 10 C s 39 0.455090 2 C s 20 -0.432495 1 F dxz 312 -0.430894 11 F dyz 77 -0.424178 3 F dxy 273 0.420962 10 C py 457 -0.412871 16 F dyz 254 0.408208 9 F dyz Vector 398 Occ=0.000000D+00 E= 9.021413D+00 MO Center= 8.9D-01, 1.9D-01, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.368210 13 C s 97 1.151726 4 C s 39 1.131241 2 C s 188 1.070506 7 C s 312 -1.021586 11 F dyz 339 0.903208 12 F dxz 362 -0.815703 13 C s 275 0.692658 10 C s 213 0.558678 8 F s 318 0.498362 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023495D+00 MO Center= 5.1D-01, -3.4D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.801466 9 F dxy 223 0.759406 8 F dxz 39 0.677319 2 C s 188 -0.663263 7 C s 275 0.651097 10 C s 271 0.551546 10 C s 101 0.544832 4 C s 126 0.443651 5 F s 329 0.438684 12 F s 78 -0.408519 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025260D+00 MO Center= 2.5D-01, -2.4D-01, -3.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.837848 4 C s 188 0.777656 7 C s 358 -0.652400 13 C s 164 0.572986 6 F dxy 184 0.573099 7 C s 312 -0.551192 11 F dyz 35 0.487855 2 C s 165 -0.467220 6 F dxz 135 -0.433742 5 F dxy 223 0.423889 8 F dxz Vector 401 Occ=0.000000D+00 E= 9.067842D+00 MO Center= -1.4D-01, 5.2D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.669826 10 C s 80 0.557286 3 F dyz 39 -0.551376 2 C s 362 0.538532 13 C s 101 -0.535354 4 C s 72 0.463135 3 F s 164 0.444452 6 F dxy 285 -0.438112 10 C dxx 77 0.429407 3 F dxy 275 -0.425859 10 C s Vector 402 Occ=0.000000D+00 E= 9.084190D+00 MO Center= 8.1D-02, -3.4D-01, -3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.975489 13 C s 275 0.898582 10 C s 251 -0.518872 9 F dxy 135 0.513503 5 F dxy 101 -0.503507 4 C s 39 -0.485746 2 C s 223 0.467019 8 F dxz 273 -0.418659 10 C py 329 0.415115 12 F s 187 -0.411571 7 C pz Vector 403 Occ=0.000000D+00 E= 9.086577D+00 MO Center= -6.3D-01, 8.4D-01, -9.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.304742 10 C s 271 1.134337 10 C s 77 0.877489 3 F dxy 43 -0.816741 2 C s 101 0.754837 4 C s 362 -0.732011 13 C s 19 -0.632335 1 F dxy 80 0.631495 3 F dyz 246 -0.580431 9 F s 180 -0.520928 7 C s Vector 404 Occ=0.000000D+00 E= 9.098101D+00 MO Center= 3.5D-01, -6.4D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.921842 14 F dxy 397 0.828472 14 F dxz 39 -0.524875 2 C s 180 0.521754 7 C s 425 -0.470423 15 F dxy 358 -0.467514 13 C s 402 -0.467419 14 F dxy 164 0.457059 6 F dxy 428 -0.433742 15 F dyz 403 -0.427447 14 F dxz Vector 405 Occ=0.000000D+00 E= 9.106160D+00 MO Center= 3.1D-01, 7.4D-02, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.154487 7 C s 39 -0.891097 2 C s 275 0.694574 10 C s 101 -0.678421 4 C s 455 0.672252 16 F dxz 180 0.637981 7 C s 362 -0.567863 13 C s 271 0.538876 10 C s 397 0.529340 14 F dxz 339 -0.505742 12 F dxz Vector 406 Occ=0.000000D+00 E= 9.114760D+00 MO Center= -7.8D-01, 3.7D-01, -2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.472909 13 C s 97 -0.853532 4 C s 184 0.797309 7 C s 19 0.739148 1 F dxy 180 -0.616310 7 C s 333 -0.548450 12 F s 185 -0.508546 7 C px 466 0.475618 17 H s 43 0.430180 2 C s 275 -0.409296 10 C s Vector 407 Occ=0.000000D+00 E= 9.119752D+00 MO Center= -6.5D-01, 3.7D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.240569 4 C s 19 -1.020115 1 F dxy 358 -0.877944 13 C s 362 -0.774786 13 C s 164 -0.735691 6 F dxy 275 0.715018 10 C s 271 0.665155 10 C s 101 0.621175 4 C s 77 -0.543991 3 F dxy 25 0.531935 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126090D+00 MO Center= 5.6D-01, -2.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.714041 4 C s 358 -1.719173 13 C s 271 1.272815 10 C s 354 0.649100 13 C s 93 0.598352 4 C s 43 -0.591900 2 C s 362 -0.519816 13 C s 189 0.512531 7 C px 217 -0.512328 8 F s 372 0.494924 13 C dxx Vector 409 Occ=0.000000D+00 E= 9.134589D+00 MO Center= -3.6D-01, -1.8D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.365489 10 C s 101 0.926944 4 C s 362 -0.741691 13 C s 338 -0.650876 12 F dxy 97 -0.631748 4 C s 43 -0.625366 2 C s 39 -0.618785 2 C s 188 -0.611751 7 C s 100 -0.537480 4 C pz 223 -0.529284 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.141109D+00 MO Center= 8.0D-01, 1.4D-01, -5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.411382 10 C s 43 0.891788 2 C s 39 0.852660 2 C s 309 -0.731031 11 F dxy 251 0.696882 9 F dxy 101 -0.681901 4 C s 186 -0.675941 7 C py 252 0.632093 9 F dxz 362 -0.598221 13 C s 225 0.595192 8 F dyz Vector 411 Occ=0.000000D+00 E= 9.147161D+00 MO Center= 4.9D-01, -1.5D-01, 4.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.943813 4 C s 358 0.911310 13 C s 43 -0.808694 2 C s 188 0.651340 7 C s 304 0.620989 11 F s 354 -0.580257 13 C s 184 -0.568978 7 C s 271 -0.529824 10 C s 93 -0.514252 4 C s 339 -0.505298 12 F dxz Vector 412 Occ=0.000000D+00 E= 9.148728D+00 MO Center= -4.5D-01, 1.8D-01, -4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.499879 4 C s 35 0.706587 2 C s 358 -0.707370 13 C s 39 -0.702287 2 C s 184 0.703580 7 C s 77 -0.653600 3 F dxy 354 0.655752 13 C s 164 0.526253 6 F dxy 93 -0.521665 4 C s 19 -0.513442 1 F dxy Vector 413 Occ=0.000000D+00 E= 9.163853D+00 MO Center= -4.7D-01, 8.2D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.536311 4 C s 39 -1.108155 2 C s 97 1.004983 4 C s 358 0.869677 13 C s 42 -0.630239 2 C pz 338 -0.614323 12 F dxy 188 -0.585044 7 C s 43 -0.569798 2 C s 19 -0.520112 1 F dxy 81 -0.488948 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172098D+00 MO Center= 2.1D-01, -2.5D-01, 1.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.689914 10 C s 267 -1.229572 10 C s 275 1.063379 10 C s 39 0.667967 2 C s 101 -0.589198 4 C s 304 -0.567039 11 F s 333 -0.520075 12 F s 285 -0.487423 10 C dxx 288 -0.485821 10 C dyy 428 -0.465734 15 F dyz Vector 415 Occ=0.000000D+00 E= 9.181602D+00 MO Center= -7.3D-02, 4.6D-03, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.878024 7 C s 97 -1.645857 4 C s 271 -1.341349 10 C s 180 -1.295720 7 C s 101 0.840131 4 C s 201 -0.819857 7 C dyy 203 -0.777129 7 C dzz 100 -0.772317 4 C pz 275 0.766734 10 C s 43 -0.696369 2 C s Vector 416 Occ=0.000000D+00 E= 9.186841D+00 MO Center= -9.7D-03, 1.1D-01, -2.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.486690 7 C s 271 -1.772852 10 C s 272 0.962553 10 C px 180 -0.946096 7 C s 100 0.696764 4 C pz 338 -0.665798 12 F dxy 273 -0.618372 10 C py 97 -0.585682 4 C s 39 -0.531090 2 C s 309 0.524639 11 F dxy Vector 417 Occ=0.000000D+00 E= 9.216472D+00 MO Center= 2.5D-02, -3.3D-01, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.093917 10 C s 39 1.973157 2 C s 358 -1.372586 13 C s 186 -0.864992 7 C py 35 -0.787496 2 C s 267 0.728830 10 C s 242 0.701025 9 F s 187 0.696598 7 C pz 184 -0.614299 7 C s 213 -0.611947 8 F s Vector 418 Occ=0.000000D+00 E= 9.221391D+00 MO Center= 4.5D-01, -3.6D-01, -9.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.454375 10 C s 188 2.246506 7 C s 97 2.165475 4 C s 358 -1.629300 13 C s 275 -1.102765 10 C s 223 0.895239 8 F dxz 100 -0.783763 4 C pz 267 -0.780212 10 C s 155 -0.751179 6 F s 300 -0.742483 11 F s Vector 419 Occ=0.000000D+00 E= 9.226244D+00 MO Center= -1.3D-01, -7.4D-02, 4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.773202 4 C s 271 -2.100563 10 C s 101 -1.180805 4 C s 93 -1.051448 4 C s 358 0.968133 13 C s 267 0.864496 10 C s 185 0.772128 7 C px 184 -0.728216 7 C s 242 -0.725272 9 F s 213 0.686909 8 F s Vector 420 Occ=0.000000D+00 E= 9.241255D+00 MO Center= 6.4D-01, -2.8D-01, 1.8D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.550389 4 C s 271 -1.536503 10 C s 184 -1.214169 7 C s 275 -0.837330 10 C s 359 -0.835137 13 C px 457 0.780604 16 F dyz 101 0.689478 4 C s 399 -0.617657 14 F dyz 43 -0.609863 2 C s 396 -0.609326 14 F dxy Vector 421 Occ=0.000000D+00 E= 9.257319D+00 MO Center= 6.2D-01, -7.5D-02, 1.7D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.311996 10 C s 184 1.196420 7 C s 275 0.911199 10 C s 455 0.822350 16 F dxz 329 0.779024 12 F s 428 0.781647 15 F dyz 399 -0.684948 14 F dyz 188 -0.612128 7 C s 272 0.539355 10 C px 457 0.536780 16 F dyz Vector 422 Occ=0.000000D+00 E= 9.299665D+00 MO Center= -9.8D-01, 9.1D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.727441 4 C s 39 1.655807 2 C s 271 -1.018768 10 C s 93 -0.751196 4 C s 78 0.733960 3 F dxz 184 -0.721130 7 C s 80 -0.709150 3 F dyz 275 0.695128 10 C s 40 0.639614 2 C px 20 -0.612710 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308388D+00 MO Center= -1.2D+00, 2.9D-01, -6.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.144757 10 C s 184 -1.751353 7 C s 358 -1.423144 13 C s 97 1.274117 4 C s 20 -0.706510 1 F dxz 180 0.573461 7 C s 267 -0.564048 10 C s 19 -0.550372 1 F dxy 225 0.549952 8 F dyz 93 -0.496544 4 C s Vector 424 Occ=0.000000D+00 E= 9.317684D+00 MO Center= 2.3D-01, 1.2D-02, -3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.423001 7 C s 39 -0.704755 2 C s 274 0.698380 10 C pz 341 -0.674934 12 F dyz 271 -0.595465 10 C s 251 -0.532840 9 F dxy 310 -0.532135 11 F dxz 222 0.519176 8 F dxy 43 -0.516443 2 C s 180 -0.494890 7 C s Vector 425 Occ=0.000000D+00 E= 9.340445D+00 MO Center= 4.1D-01, 1.7D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.327243 7 C s 97 -1.095449 4 C s 341 0.877670 12 F dyz 362 -0.638086 13 C s 180 -0.584130 7 C s 347 -0.567639 12 F dyz 101 0.550130 4 C s 225 -0.542397 8 F dyz 358 0.539029 13 C s 275 0.528096 10 C s Vector 426 Occ=0.000000D+00 E= 9.375791D+00 MO Center= 2.8D-01, -3.8D-01, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.287768 7 C s 39 -1.509134 2 C s 271 1.511804 10 C s 358 -1.129486 13 C s 180 -0.987617 7 C s 310 0.848618 11 F dxz 267 -0.771241 10 C s 35 0.642077 2 C s 316 -0.563076 11 F dxz 399 -0.565500 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.420182D+00 MO Center= 7.1D-01, -3.1D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.304194 7 C s 271 -2.261570 10 C s 97 1.406882 4 C s 39 -1.336604 2 C s 267 1.126738 10 C s 180 -1.079528 7 C s 399 0.714643 14 F dyz 310 0.684642 11 F dxz 455 0.569941 16 F dxz 358 -0.562868 13 C s Vector 428 Occ=0.000000D+00 E= 9.432064D+00 MO Center= 2.0D-01, 2.7D-01, -5.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.134683 4 C s 271 -0.974128 10 C s 188 -0.888925 7 C s 275 -0.851868 10 C s 289 -0.761673 10 C dyz 185 -0.720198 7 C px 310 -0.717466 11 F dxz 184 0.713561 7 C s 55 -0.653285 2 C dxz 115 0.574796 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.453696D+00 MO Center= 6.7D-01, -3.5D-01, -3.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115904 4 C s 271 -1.318872 10 C s 358 1.103717 13 C s 222 -1.075710 8 F dxy 341 -0.995149 12 F dyz 184 -0.917484 7 C s 93 -0.887876 4 C s 228 0.738996 8 F dxy 347 0.689066 12 F dyz 188 0.609431 7 C s Vector 430 Occ=0.000000D+00 E= 9.511910D+00 MO Center= -5.4D-01, -1.1D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.699649 7 C s 275 -1.261848 10 C s 115 1.122999 4 C dyz 113 -0.846333 4 C dxz 39 -0.725108 2 C s 57 0.689383 2 C dyz 271 0.684768 10 C s 199 0.640907 7 C dxy 200 -0.641320 7 C dxz 55 -0.614340 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549007D+00 MO Center= -6.3D-01, 6.0D-02, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.990836 4 C s 188 1.978491 7 C s 184 -1.941034 7 C s 39 -1.913960 2 C s 101 -1.041622 4 C s 271 1.011123 10 C s 358 -0.933434 13 C s 116 -0.847582 4 C dzz 58 0.760802 2 C dzz 165 -0.734429 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.578893D+00 MO Center= 3.0D-01, 5.3D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.836025 10 C s 101 -1.209347 4 C s 271 -1.208840 10 C s 97 1.094397 4 C s 39 -0.875761 2 C s 286 -0.826930 10 C dxy 358 0.828690 13 C s 184 0.806580 7 C s 338 0.806655 12 F dxy 188 -0.783032 7 C s Vector 433 Occ=0.000000D+00 E= 9.605144D+00 MO Center= 1.7D-02, 2.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.601843 4 C s 39 -1.117522 2 C s 271 -0.824948 10 C s 338 -0.800591 12 F dxy 225 -0.762364 8 F dyz 286 0.762618 10 C dxy 202 0.692779 7 C dyz 112 -0.648319 4 C dxy 267 0.628614 10 C s 344 0.618166 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.610454D+00 MO Center= -4.3D-01, -3.1D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.252093 4 C s 200 1.017411 7 C dxz 112 -0.881674 4 C dxy 113 0.838238 4 C dxz 93 -0.802561 4 C s 202 -0.705030 7 C dyz 39 -0.691005 2 C s 225 0.687957 8 F dyz 289 -0.668667 10 C dyz 252 -0.564846 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.656839D+00 MO Center= 6.5D-01, -2.6D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.346452 13 C s 373 -1.122541 13 C dxy 372 -0.962113 13 C dxx 396 0.901660 14 F dxy 416 0.895850 15 F s 290 0.734780 10 C dzz 402 -0.725592 14 F dxy 287 0.653930 10 C dxz 426 -0.639820 15 F dxz 419 -0.579806 15 F pz Vector 436 Occ=0.000000D+00 E= 9.675657D+00 MO Center= 5.6D-01, -3.9D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.205571 13 C dyz 184 1.078439 7 C s 455 1.026960 16 F dxz 275 0.899705 10 C s 445 0.902733 16 F s 373 0.868902 13 C dxy 461 -0.864389 16 F dxz 271 -0.846544 10 C s 289 0.832480 10 C dyz 287 -0.788292 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.736780D+00 MO Center= 1.6D-02, -1.5D-01, 7.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.969991 13 C s 184 2.672372 7 C s 271 -2.350671 10 C s 275 2.327859 10 C s 362 -1.587541 13 C s 97 -1.493000 4 C s 375 -1.460546 13 C dyy 372 -1.329811 13 C dxx 39 1.295490 2 C s 387 1.290180 14 F s Vector 438 Occ=0.000000D+00 E= 9.756272D+00 MO Center= -6.6D-01, 3.1D-01, -7.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.558608 13 C s 39 -2.987931 2 C s 275 1.912258 10 C s 97 1.652583 4 C s 68 -1.340775 3 F s 362 -1.272579 13 C s 375 -1.268087 13 C dyy 271 -1.236901 10 C s 372 -1.202123 13 C dxx 58 1.099113 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775474D+00 MO Center= -1.2D+00, 1.5D+00, -6.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.043842 1 F s 101 1.808450 4 C s 42 -1.605541 2 C pz 68 -1.597701 3 F s 100 -1.264049 4 C pz 43 -1.241358 2 C s 188 1.178575 7 C s 22 -1.130126 1 F dyz 38 -1.125832 2 C pz 57 -1.110101 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.795780D+00 MO Center= 5.0D-01, 3.1D-02, 5.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.972084 11 F s 329 -1.680031 12 F s 362 1.574894 13 C s 188 -1.553746 7 C s 273 1.448546 10 C py 275 -1.421720 10 C s 155 1.256099 6 F s 97 -1.229734 4 C s 304 1.186097 11 F s 445 -1.126270 16 F s Vector 441 Occ=0.000000D+00 E= 9.806529D+00 MO Center= 2.5D-01, 2.0D-01, 3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.502851 12 F s 126 -1.780579 5 F s 273 -1.612304 10 C py 242 1.551079 9 F s 100 1.478409 4 C pz 155 1.335743 6 F s 331 -1.331098 12 F py 416 1.192135 15 F s 186 -1.136349 7 C py 288 -1.125159 10 C dyy Vector 442 Occ=0.000000D+00 E= 9.819978D+00 MO Center= -5.9D-03, -1.2D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.799114 10 C s 126 2.195916 5 F s 300 1.906854 11 F s 100 -1.489591 4 C pz 272 -1.340680 10 C px 285 -1.269696 10 C dxx 416 1.173460 15 F s 101 -1.068117 4 C s 184 -0.993926 7 C s 288 -0.996187 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.832675D+00 MO Center= 3.5D-01, -9.9D-01, -6.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.929371 8 F s 186 2.389399 7 C py 39 -1.914509 2 C s 271 -1.851156 10 C s 242 -1.632261 9 F s 184 1.614885 7 C s 215 1.527774 8 F py 97 1.353495 4 C s 201 -1.296194 7 C dyy 101 -1.189641 4 C s Vector 444 Occ=0.000000D+00 E= 9.848507D+00 MO Center= -2.7D-01, -3.3D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.273725 4 C s 155 2.007319 6 F s 387 1.613818 14 F s 360 1.428914 13 C py 68 1.175114 3 F s 116 -1.146587 4 C dzz 445 -1.097995 16 F s 271 -1.079220 10 C s 100 1.004199 4 C pz 300 -0.958369 11 F s Vector 445 Occ=0.000000D+00 E= 9.855703D+00 MO Center= 7.2D-01, -1.3D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.249046 7 C s 242 2.617702 9 F s 416 -2.061560 15 F s 358 -1.999538 13 C s 187 1.703088 7 C pz 359 1.673581 13 C px 101 -1.471649 4 C s 43 1.453602 2 C s 203 -1.296108 7 C dzz 449 1.202664 16 F s Vector 446 Occ=0.000000D+00 E= 9.868674D+00 MO Center= 5.3D-01, -3.6D-01, 3.9D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.219693 7 C s 184 -1.761779 7 C s 213 -1.601219 8 F s 242 -1.575431 9 F s 445 1.569668 16 F s 271 1.509161 10 C s 300 1.169106 11 F s 359 1.024545 13 C px 201 1.000086 7 C dyy 203 0.995653 7 C dzz Vector 447 Occ=0.000000D+00 E= 9.879314D+00 MO Center= 6.7D-01, -3.3D-01, 5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.499511 10 C s 97 -2.193438 4 C s 275 -2.168279 10 C s 300 1.885695 11 F s 387 1.816157 14 F s 155 -1.404075 6 F s 272 -1.337954 10 C px 285 -1.296680 10 C dxx 358 -1.291531 13 C s 329 1.184808 12 F s Vector 448 Occ=0.000000D+00 E= 2.298868D+01 MO Center= -9.4D-01, 1.2D+00, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.627408 3 F s 275 -5.634111 10 C s 6 -4.298733 1 F s 101 -4.274329 4 C s 188 4.211525 7 C s 68 3.936740 3 F s 10 -3.081160 1 F s 362 2.603946 13 C s 383 2.418886 14 F s 76 -2.252420 3 F dxx Vector 449 Occ=0.000000D+00 E= 2.301473D+01 MO Center= 1.2D+00, 2.6D-03, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.710920 15 F s 416 4.948910 15 F s 441 -3.840773 16 F s 445 -2.819998 16 F s 424 -2.708059 15 F dxx 427 -2.694333 15 F dyy 429 -2.703979 15 F dzz 296 2.659631 11 F s 275 -2.566605 10 C s 433 -2.285630 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306352D+01 MO Center= 2.5D-01, -5.2D-01, 1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.720444 14 F s 101 -5.087856 4 C s 387 4.296058 14 F s 441 -3.379714 16 F s 412 -3.131497 15 F s 445 -2.455472 16 F s 416 -2.346622 15 F s 395 -2.312289 14 F dxx 398 -2.318188 14 F dyy 400 -2.309727 14 F dzz Vector 451 Occ=0.000000D+00 E= 2.316553D+01 MO Center= -1.3D-01, -1.8D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.190456 6 F s 296 4.287861 11 F s 155 3.987512 6 F s 300 3.337365 11 F s 64 -3.282715 3 F s 188 -3.055487 7 C s 101 2.615623 4 C s 68 -2.376321 3 F s 43 -2.205381 2 C s 163 -2.103754 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323369D+01 MO Center= -1.8D-01, 1.6D-01, -9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.745110 9 F s 242 4.213977 9 F s 6 4.084934 1 F s 209 -3.276247 8 F s 10 3.033742 1 F s 213 -2.917476 8 F s 43 2.623010 2 C s 64 2.309699 3 F s 151 2.306672 6 F s 155 2.085218 6 F s Vector 453 Occ=0.000000D+00 E= 2.327755D+01 MO Center= 3.4D-01, 1.3D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.533862 11 F s 300 4.021126 11 F s 325 -3.102633 12 F s 64 3.027533 3 F s 151 -3.000058 6 F s 329 -2.774519 12 F s 43 2.683594 2 C s 155 -2.677043 6 F s 122 2.498603 5 F s 68 2.419162 3 F s Vector 454 Occ=0.000000D+00 E= 2.331462D+01 MO Center= -4.8D-02, -2.9D-01, 4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.896233 8 F s 383 3.686840 14 F s 6 3.587498 1 F s 213 3.600758 8 F s 275 -3.508463 10 C s 188 3.144261 7 C s 10 3.089581 1 F s 387 3.065974 14 F s 441 3.071339 16 F s 362 2.590598 13 C s Vector 455 Occ=0.000000D+00 E= 2.336499D+01 MO Center= 1.7D-02, -1.2D-01, 7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.004990 16 F s 445 4.159719 16 F s 383 3.290838 14 F s 238 3.019713 9 F s 6 -2.820266 1 F s 242 2.772687 9 F s 387 2.715002 14 F s 362 2.665064 13 C s 101 -2.448995 4 C s 209 -2.392533 8 F s Vector 456 Occ=0.000000D+00 E= 2.348590D+01 MO Center= 1.7D-01, -4.2D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.740049 7 C s 101 -9.455743 4 C s 275 -8.905539 10 C s 238 4.003698 9 F s 209 3.978020 8 F s 122 -3.664404 5 F s 242 3.306365 9 F s 213 3.261974 8 F s 325 -3.206236 12 F s 126 -3.171922 5 F s Vector 457 Occ=0.000000D+00 E= 2.351967D+01 MO Center= -3.1D-01, -1.3D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.401179 4 C s 275 -11.344229 10 C s 43 -6.281551 2 C s 122 5.165232 5 F s 362 5.116385 13 C s 126 4.904348 5 F s 325 -4.220618 12 F s 329 -3.971272 12 F s 97 -3.086530 4 C s 151 3.075728 6 F s Vector 458 Occ=0.000000D+00 E= 2.354828D+01 MO Center= 4.4D-01, 9.0D-03, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.789570 7 C s 362 -5.748205 13 C s 275 5.171958 10 C s 325 4.284036 12 F s 329 4.091494 12 F s 184 -4.036525 7 C s 238 3.720775 9 F s 242 3.730954 9 F s 209 3.626024 8 F s 43 -3.564454 2 C s Vector 459 Occ=0.000000D+00 E= 3.557435D+01 MO Center= -8.3D-01, 3.3D-01, -7.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.660349 2 C s 97 6.912488 4 C s 184 6.150735 7 C s 35 3.349704 2 C s 358 3.148795 13 C s 271 3.124364 10 C s 31 -3.016092 2 C s 93 2.330811 4 C s 56 -2.261042 2 C dyy 89 -2.263171 4 C s Vector 460 Occ=0.000000D+00 E= 3.579469D+01 MO Center= 1.0D-01, 2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.076755 10 C s 39 -8.000252 2 C s 358 6.032646 13 C s 184 4.087819 7 C s 263 -2.888754 10 C s 267 2.700985 10 C s 290 -2.612608 10 C dzz 31 2.556257 2 C s 285 -2.470580 10 C dxx 354 2.416436 13 C s Vector 461 Occ=0.000000D+00 E= 3.600647D+01 MO Center= -2.3D-01, -9.4D-02, 3.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.604849 13 C s 97 -8.743681 4 C s 39 7.947056 2 C s 184 -3.580604 7 C s 350 -3.160598 13 C s 375 -2.964587 13 C dyy 377 -2.969082 13 C dzz 372 -2.940244 13 C dxx 89 2.495477 4 C s 111 2.405601 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.636108D+01 MO Center= -3.0D-01, -1.6D-01, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.662512 4 C s 358 8.364350 13 C s 184 -6.343591 7 C s 39 -5.719873 2 C s 271 -5.736563 10 C s 89 -3.141917 4 C s 116 -3.009733 4 C dzz 114 -2.929316 4 C dyy 111 -2.898956 4 C dxx 93 2.399620 4 C s Vector 463 Occ=0.000000D+00 E= 3.638776D+01 MO Center= 5.8D-01, -1.8D-01, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.548777 7 C s 271 -11.722651 10 C s 358 4.416569 13 C s 97 -3.676999 4 C s 176 -3.314000 7 C s 201 -3.211626 7 C dyy 198 -3.181787 7 C dxx 203 -3.147537 7 C dzz 39 -3.127747 2 C s 263 2.988832 10 C s Vector 464 Occ=0.000000D+00 E= 8.518152D+01 MO Center= -7.3D-01, 1.2D+00, -5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.628959 10 C s 101 3.770259 4 C s 64 -3.426544 3 F s 188 -3.409839 7 C s 68 -3.347142 3 F s 60 2.785042 3 F s 6 2.714696 1 F s 10 2.684959 1 F s 362 -2.383382 13 C s 2 -2.216539 1 F s Vector 465 Occ=0.000000D+00 E= 8.525676D+01 MO Center= 9.5D-01, 1.1D-01, 1.8D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.865196 10 C s 416 -3.845054 15 F s 412 -3.706999 15 F s 408 3.026415 15 F s 445 2.597528 16 F s 188 -2.476158 7 C s 441 2.485631 16 F s 437 -2.046536 16 F s 407 -1.981648 15 F s 300 -1.816591 11 F s Vector 466 Occ=0.000000D+00 E= 8.543130D+01 MO Center= 2.6D-01, -6.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.164072 4 C s 387 -3.777017 14 F s 383 -3.585852 14 F s 379 2.933968 14 F s 43 -2.236863 2 C s 416 2.192631 15 F s 445 2.118083 16 F s 441 2.086136 16 F s 412 2.072743 15 F s 378 -1.917429 14 F s Vector 467 Occ=0.000000D+00 E= 8.577770D+01 MO Center= -2.2D-01, -1.4D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.539212 6 F s 151 3.253778 6 F s 300 2.779359 11 F s 147 -2.657740 6 F s 296 2.543286 11 F s 68 -2.121563 3 F s 188 -2.109444 7 C s 64 -2.084097 3 F s 292 -2.081005 11 F s 43 -1.961505 2 C s Vector 468 Occ=0.000000D+00 E= 8.607587D+01 MO Center= -3.8D-01, 4.6D-01, -7.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.331113 9 F s 43 3.089362 2 C s 10 2.977584 1 F s 6 2.797258 1 F s 238 2.606781 9 F s 2 -2.256265 1 F s 68 2.256976 3 F s 234 -2.189308 9 F s 64 1.986483 3 F s 362 -1.921114 13 C s Vector 469 Occ=0.000000D+00 E= 8.623818D+01 MO Center= 4.8D-01, -8.1D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.481785 11 F s 296 2.757685 11 F s 329 -2.552898 12 F s 43 2.431165 2 C s 155 -2.440019 6 F s 292 -2.296970 11 F s 213 2.155956 8 F s 126 2.052381 5 F s 325 -1.970401 12 F s 275 1.957288 10 C s Vector 470 Occ=0.000000D+00 E= 8.640269D+01 MO Center= 8.9D-03, -2.8D-01, -8.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.768944 8 F s 275 -3.663864 10 C s 10 3.038535 1 F s 209 2.875238 8 F s 188 2.757717 7 C s 6 2.513013 1 F s 205 -2.406059 8 F s 2 -2.074559 1 F s 362 2.052550 13 C s 387 2.011796 14 F s Vector 471 Occ=0.000000D+00 E= 8.651100D+01 MO Center= 1.6D-01, -2.6D-01, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.338428 16 F s 441 3.700608 16 F s 101 -3.629826 4 C s 437 -3.019876 16 F s 362 2.935364 13 C s 387 2.724424 14 F s 188 2.384270 7 C s 242 2.372024 9 F s 383 2.365562 14 F s 436 1.950190 16 F s Vector 472 Occ=0.000000D+00 E= 8.691939D+01 MO Center= 2.8D-01, -3.5D-01, -6.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.261508 7 C s 275 -9.204825 10 C s 101 -8.534729 4 C s 242 2.882866 9 F s 213 2.803805 8 F s 329 -2.663346 12 F s 126 -2.638715 5 F s 238 2.524874 9 F s 209 2.492638 8 F s 325 -2.200026 12 F s Vector 473 Occ=0.000000D+00 E= 8.707376D+01 MO Center= -2.5D-01, -6.5D-02, -1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.392385 4 C s 275 -11.195772 10 C s 43 -5.704940 2 C s 362 5.421997 13 C s 126 4.364302 5 F s 329 -3.868128 12 F s 122 3.243962 5 F s 325 -2.905525 12 F s 97 -2.713534 4 C s 118 -2.705751 5 F s Vector 474 Occ=0.000000D+00 E= 8.720702D+01 MO Center= 3.1D-01, -1.5D-01, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.202818 7 C s 362 -4.942296 13 C s 184 -3.910542 7 C s 43 -3.836990 2 C s 275 3.644804 10 C s 242 3.616957 9 F s 329 3.436066 12 F s 213 3.383806 8 F s 126 2.955164 5 F s 238 2.494688 9 F s center of mass -------------- x = 0.03800597 y = -0.00075715 z = 0.03263985 moments of inertia (a.u.) ------------------ 3452.837893196524 323.010342904963 -780.976267413294 323.010342904963 3955.429596388286 234.914417926565 -780.976267413294 234.914417926565 2942.781153147414 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.677193 -1.188937 -1.188937 1.700681 1 0 1 0 0.098490 -0.497860 -0.497860 1.094211 1 0 0 1 -0.075085 -1.309790 -1.309790 2.544496 2 2 0 0 -60.224686 -449.131376 -449.131376 838.038066 2 1 1 0 -1.486544 79.848592 79.848592 -161.183729 2 1 0 1 1.952338 -189.962473 -189.962473 381.877283 2 0 2 0 -65.724452 -324.037114 -324.037114 582.349776 2 0 1 1 -0.569006 57.393835 57.393835 -115.356676 2 0 0 2 -65.216066 -566.608907 -566.608907 1068.001747 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.986699 3.469372 0.219252 0.000081 0.000095 0.000108 2 C -3.279770 2.232718 -1.996193 0.000097 0.000391 0.000084 3 F -2.091318 3.538467 -3.839286 -0.000321 -0.000509 0.000344 4 C -2.210685 -0.475486 -1.815566 0.000745 0.000700 -0.001346 5 F -3.384109 -1.638466 0.141430 -0.000123 0.000008 0.000375 6 F -2.909053 -1.664620 -3.975400 -0.000175 -0.000445 -0.000044 7 C 0.692615 -0.919777 -1.555394 -0.000950 -0.000244 0.001617 8 F 1.045361 -3.445710 -1.604364 0.000113 0.000304 -0.000602 9 F 1.813591 0.083932 -3.616786 0.000087 0.000088 -0.000181 10 C 2.179003 0.149360 0.768907 0.001252 -0.001451 0.000277 11 F 4.593628 -0.601212 0.452476 -0.000036 0.000502 -0.000085 12 F 2.099114 2.693965 0.680434 -0.000698 0.000182 -0.000155 13 C 1.359495 -0.684073 3.473101 -0.000663 0.000624 -0.000519 14 F 1.082268 -3.187743 3.601086 -0.000084 -0.000276 -0.000049 15 F 3.154428 0.016250 5.103832 0.000445 -0.000137 0.000225 16 F -0.801154 0.422566 4.141326 0.000066 0.000267 0.000159 17 H -5.287783 2.096552 -2.440634 0.000165 -0.000099 -0.000210 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.40 | ---------------------------------------- | WALL | 0.01 | 4.45 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -1289.81916507 -5.6D-05 0.00066 0.00016 0.01978 0.08108 197.4 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35157 0.00015 2 Stretch 2 3 1.35064 -0.00066 3 Stretch 2 4 1.54371 -0.00014 4 Stretch 2 17 1.09069 -0.00011 5 Stretch 4 5 1.35528 0.00034 6 Stretch 4 6 1.35604 0.00029 7 Stretch 4 7 1.56033 -0.00038 8 Stretch 7 8 1.34989 -0.00027 9 Stretch 7 9 1.35053 0.00022 10 Stretch 7 10 1.56576 -0.00008 11 Stretch 10 11 1.34851 -0.00017 12 Stretch 10 12 1.34802 0.00021 13 Stretch 10 13 1.55895 -0.00024 14 Stretch 13 14 1.33470 0.00028 15 Stretch 13 15 1.33574 0.00042 16 Stretch 13 16 1.33239 0.00010 17 Bend 1 2 3 108.98016 0.00007 18 Bend 1 2 4 110.71618 0.00007 19 Bend 1 2 17 109.31843 0.00008 20 Bend 2 4 5 107.51565 -0.00004 21 Bend 2 4 6 106.18489 0.00007 22 Bend 2 4 7 120.41083 0.00001 23 Bend 3 2 4 110.42677 -0.00016 24 Bend 3 2 17 109.37346 0.00002 25 Bend 4 2 17 108.00241 -0.00007 26 Bend 4 7 8 106.47920 -0.00004 27 Bend 4 7 9 107.57509 -0.00017 28 Bend 4 7 10 120.63076 0.00030 29 Bend 5 4 6 107.96607 -0.00003 30 Bend 5 4 7 108.37812 -0.00003 31 Bend 6 4 7 105.83032 0.00001 32 Bend 7 10 11 105.78510 -0.00003 33 Bend 7 10 12 108.53615 -0.00022 34 Bend 7 10 13 118.62672 0.00018 35 Bend 8 7 9 108.25147 -0.00006 36 Bend 8 7 10 107.66255 0.00003 37 Bend 9 7 10 105.76768 -0.00008 38 Bend 10 13 14 110.97597 -0.00005 39 Bend 10 13 15 108.46448 -0.00003 40 Bend 10 13 16 110.97642 0.00005 41 Bend 11 10 12 108.63978 0.00005 42 Bend 11 10 13 107.11190 0.00009 43 Bend 12 10 13 107.80331 -0.00007 44 Bend 14 13 15 108.71019 -0.00002 45 Bend 14 13 16 109.17756 0.00005 46 Bend 15 13 16 108.47037 -0.00000 47 Torsion 1 2 4 5 56.15142 0.00001 48 Torsion 1 2 4 6 171.51739 -0.00001 49 Torsion 1 2 4 7 -68.50124 0.00008 50 Torsion 2 4 7 8 -176.19531 0.00014 51 Torsion 2 4 7 9 -60.32768 -0.00004 52 Torsion 2 4 7 10 60.92503 -0.00008 53 Torsion 3 2 4 5 176.94220 0.00003 54 Torsion 3 2 4 6 -67.69183 0.00002 55 Torsion 3 2 4 7 52.28954 0.00010 56 Torsion 4 7 10 11 178.69773 0.00021 57 Torsion 4 7 10 12 -64.87245 0.00015 58 Torsion 4 7 10 13 58.52215 0.00000 59 Torsion 5 4 2 17 -63.50460 -0.00008 60 Torsion 5 4 7 8 59.55927 0.00021 61 Torsion 5 4 7 9 175.42690 0.00003 62 Torsion 5 4 7 10 -63.32040 -0.00001 63 Torsion 6 4 2 17 51.86137 -0.00010 64 Torsion 6 4 7 8 -56.03824 0.00025 65 Torsion 6 4 7 9 59.82938 0.00007 66 Torsion 6 4 7 10 -178.91791 0.00004 67 Torsion 7 4 2 17 171.84274 -0.00002 68 Torsion 7 10 13 14 48.26972 0.00008 69 Torsion 7 10 13 15 167.62396 0.00001 70 Torsion 7 10 13 16 -73.31557 0.00002 71 Torsion 8 7 10 11 56.38639 0.00002 72 Torsion 8 7 10 12 172.81621 -0.00004 73 Torsion 8 7 10 13 -63.78919 -0.00018 74 Torsion 9 7 10 11 -59.17282 0.00012 75 Torsion 9 7 10 12 57.25700 0.00006 76 Torsion 9 7 10 13 -179.34840 -0.00009 77 Torsion 11 10 13 14 -71.22279 -0.00007 78 Torsion 11 10 13 15 48.13145 -0.00015 79 Torsion 11 10 13 16 167.19192 -0.00014 80 Torsion 12 10 13 14 172.02666 -0.00015 81 Torsion 12 10 13 15 -68.61909 -0.00022 82 Torsion 12 10 13 16 50.44138 -0.00021 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 197.7 Time prior to 1st pass: 197.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8190503640 -2.78D+03 1.90D-04 8.00D-04 199.6 d= 0,ls=0.0,diis 2 -1289.8191866052 -1.36D-04 1.31D-05 1.17D-05 201.4 d= 0,ls=0.0,diis 3 -1289.8191873902 -7.85D-07 3.68D-06 8.04D-06 203.2 Total DFT energy = -1289.819187390150 One electron energy = -4754.962111002560 Coulomb energy = 2118.984503532616 Exchange-Corr. energy = -142.667647506831 Nuclear repulsion energy = 1488.826067586625 Numeric. integr. density = 130.000003078478 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475961D+01 MO Center= 5.9D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466844 14 F s 387 0.027539 14 F s Vector 2 Occ=2.000000D+00 E=-2.475916D+01 MO Center= -4.3D-01, 2.1D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466808 16 F s 445 0.028065 16 F s Vector 3 Occ=2.000000D+00 E=-2.475769D+01 MO Center= 1.7D+00, 1.8D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466901 15 F s 275 -0.026595 10 C s 416 0.026176 15 F s Vector 4 Occ=2.000000D+00 E=-2.475659D+01 MO Center= 1.1D+00, 1.4D+00, 3.6D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466693 12 F s 275 0.055999 10 C s 329 0.031936 12 F s 362 -0.028797 13 C s Vector 5 Occ=2.000000D+00 E=-2.475600D+01 MO Center= -1.8D+00, -8.6D-01, 7.6D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466695 5 F s 101 0.057782 4 C s 126 0.031777 5 F s 43 -0.028546 2 C s Vector 6 Occ=2.000000D+00 E=-2.475461D+01 MO Center= 2.4D+00, -3.2D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466780 11 F s 275 0.043848 10 C s 300 0.029699 11 F s Vector 7 Occ=2.000000D+00 E=-2.475323D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548725 6 F s 147 0.466775 6 F s 101 0.044405 4 C s 155 0.029460 6 F s Vector 8 Occ=2.000000D+00 E=-2.475310D+01 MO Center= 5.5D-01, -1.8D+00, -8.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548738 8 F s 205 0.466704 8 F s 188 0.053459 7 C s 213 0.031570 8 F s Vector 9 Occ=2.000000D+00 E=-2.475259D+01 MO Center= 9.6D-01, 4.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052189 7 C s 242 0.031635 9 F s Vector 10 Occ=2.000000D+00 E=-2.474114D+01 MO Center= -1.6D+00, 1.8D+00, 1.1D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466839 1 F s 10 0.027081 1 F s Vector 11 Occ=2.000000D+00 E=-2.474090D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548721 3 F s 60 0.466891 3 F s 68 0.026084 3 F s Vector 12 Occ=2.000000D+00 E=-1.047915D+01 MO Center= 7.2D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453209 13 C s 358 0.100323 13 C s 377 -0.026103 13 C dzz 375 -0.025288 13 C dyy 372 -0.025139 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042380D+01 MO Center= 1.1D+00, 6.4D-02, 3.8D-01, r^2= 8.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.558487 10 C s 263 0.447429 10 C s 271 0.100305 10 C s 175 0.088639 7 C s 176 0.071103 7 C s 290 -0.027122 10 C dzz 285 -0.025741 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042323D+01 MO Center= 3.9D-01, -4.7D-01, -7.9D-01, r^2= 8.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.558458 7 C s 176 0.447354 7 C s 184 0.100408 7 C s 262 -0.088706 10 C s 263 -0.070962 10 C s 198 -0.026539 7 C dxx 203 -0.025981 7 C dzz 201 -0.025342 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041653D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565423 4 C s 89 0.452981 4 C s 97 0.106176 4 C s 111 -0.027111 4 C dxx 114 -0.026889 4 C dyy 116 -0.026259 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039495D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453143 2 C s 39 0.091383 2 C s Vector 17 Occ=2.000000D+00 E=-1.368177D+00 MO Center= 7.0D-01, -3.9D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.279662 16 F s 383 0.275319 14 F s 412 0.275534 15 F s 445 0.216149 16 F s 387 0.213230 14 F s 354 0.210010 13 C s 416 0.206695 15 F s 296 0.099265 11 F s 325 0.098336 12 F s 437 -0.094351 16 F s Vector 18 Occ=2.000000D+00 E=-1.341349D+00 MO Center= 1.2D-01, -4.9D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.239887 8 F s 238 0.239524 9 F s 151 0.197687 6 F s 213 0.198643 8 F s 242 0.198384 9 F s 122 0.187661 5 F s 155 0.162517 6 F s 126 0.155364 5 F s 296 0.152114 11 F s 180 0.149917 7 C s Vector 19 Occ=2.000000D+00 E=-1.326700D+00 MO Center= 7.6D-02, -6.6D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -0.258582 11 F s 325 -0.259485 12 F s 122 0.247681 5 F s 151 0.229198 6 F s 300 -0.203628 11 F s 329 -0.203035 12 F s 126 0.196529 5 F s 155 0.183961 6 F s 101 0.137893 4 C s 267 -0.126656 10 C s Vector 20 Occ=2.000000D+00 E=-1.312440D+00 MO Center= 1.6D-01, 1.6D-01, -7.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.267104 8 F s 238 0.237488 9 F s 325 -0.214252 12 F s 6 -0.200685 1 F s 213 0.198103 8 F s 64 -0.182956 3 F s 242 0.182026 9 F s 329 -0.157166 12 F s 296 -0.154065 11 F s 10 -0.152758 1 F s Vector 21 Occ=2.000000D+00 E=-1.304720D+00 MO Center= -1.1D+00, 9.0D-01, -9.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.309519 3 F s 6 0.301839 1 F s 68 0.228589 3 F s 10 0.223465 1 F s 122 -0.205478 5 F s 151 -0.172748 6 F s 126 -0.150317 5 F s 238 0.136696 9 F s 35 0.125570 2 C s 155 -0.122896 6 F s Vector 22 Occ=2.000000D+00 E=-1.278773D+00 MO Center= 4.2D-01, -3.4D-01, 1.6D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.398473 16 F s 383 -0.323410 14 F s 445 0.279000 16 F s 387 -0.221259 14 F s 296 -0.183912 11 F s 325 0.159119 12 F s 437 -0.131846 16 F s 300 -0.129031 11 F s 329 0.111824 12 F s 379 0.106766 14 F s Vector 23 Occ=2.000000D+00 E=-1.274202D+00 MO Center= 1.1D+00, -4.2D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.465024 15 F s 416 0.324506 15 F s 383 -0.304374 14 F s 387 -0.217947 14 F s 408 -0.153445 15 F s 441 -0.138036 16 F s 275 -0.107064 10 C s 379 0.100746 14 F s 407 -0.099728 15 F s 445 -0.097712 16 F s Vector 24 Occ=2.000000D+00 E=-1.268293D+00 MO Center= -2.1D-01, -5.6D-01, -7.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.283397 6 F s 209 -0.247818 8 F s 122 -0.238548 5 F s 238 0.223574 9 F s 155 0.212410 6 F s 213 -0.183369 8 F s 126 -0.176259 5 F s 242 0.169164 9 F s 296 -0.160221 11 F s 325 0.147569 12 F s Vector 25 Occ=2.000000D+00 E=-1.264857D+00 MO Center= 3.3D-01, -2.0D-02, 7.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.303736 11 F s 325 -0.266193 12 F s 151 0.240394 6 F s 122 -0.222545 5 F s 300 0.216897 11 F s 329 -0.192185 12 F s 441 0.192006 16 F s 155 0.164955 6 F s 126 -0.159190 5 F s 445 0.135744 16 F s Vector 26 Occ=2.000000D+00 E=-1.261192D+00 MO Center= 4.7D-01, -5.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.328817 9 F s 209 0.325915 8 F s 242 -0.241223 9 F s 213 0.238989 8 F s 325 0.195864 12 F s 122 -0.182485 5 F s 296 -0.172162 11 F s 151 0.158133 6 F s 329 0.147626 12 F s 126 -0.137760 5 F s Vector 27 Occ=2.000000D+00 E=-1.249079D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399755 3 F s 6 0.396144 1 F s 10 0.276620 1 F s 68 -0.276563 3 F s 60 0.131666 3 F s 2 -0.130652 1 F s 151 0.129410 6 F s 122 -0.125914 5 F s 126 -0.095580 5 F s 155 0.095354 6 F s Vector 28 Occ=2.000000D+00 E=-8.604490D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289682 7 C s 267 0.265394 10 C s 93 0.244067 4 C s 275 -0.177328 10 C s 101 -0.162202 4 C s 43 0.154796 2 C s 362 0.143006 13 C s 354 0.135152 13 C s 188 -0.125439 7 C s 209 -0.121553 8 F s Vector 29 Occ=2.000000D+00 E=-8.216037D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276368 4 C s 267 -0.253585 10 C s 35 0.240706 2 C s 354 -0.217582 13 C s 101 -0.190368 4 C s 275 0.168990 10 C s 151 -0.119880 6 F s 296 0.108064 11 F s 122 -0.104771 5 F s 155 -0.103004 6 F s Vector 30 Occ=2.000000D+00 E=-7.756805D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.330366 7 C s 180 -0.292835 7 C s 35 0.253769 2 C s 354 0.248437 13 C s 362 -0.197254 13 C s 238 0.113883 9 F s 209 0.113043 8 F s 270 0.111661 10 C pz 213 0.105310 8 F s 43 -0.104359 2 C s Vector 31 Occ=2.000000D+00 E=-7.337712D-01 MO Center= 4.5D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480327 10 C s 101 -0.343005 4 C s 362 -0.321308 13 C s 354 0.242791 13 C s 43 0.222957 2 C s 267 -0.201635 10 C s 35 -0.200069 2 C s 93 0.182403 4 C s 181 -0.123792 7 C px 412 -0.098861 15 F s Vector 32 Occ=2.000000D+00 E=-6.960855D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.466090 7 C s 101 -0.422525 4 C s 275 -0.354603 10 C s 93 0.170931 4 C s 180 -0.168529 7 C s 362 0.163981 13 C s 43 0.144345 2 C s 354 -0.140151 13 C s 267 0.138011 10 C s 35 -0.127689 2 C s Vector 33 Occ=2.000000D+00 E=-6.637222D-01 MO Center= 3.8D-03, -9.7D-02, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.266793 4 C s 188 -0.234635 7 C s 275 0.181326 10 C s 43 -0.180208 2 C s 270 0.131837 10 C pz 357 -0.117860 13 C pz 94 0.112353 4 C px 35 0.111706 2 C s 125 0.111121 5 F pz 93 -0.108401 4 C s Vector 34 Occ=2.000000D+00 E=-6.538941D-01 MO Center= 8.7D-01, -1.8D-01, 8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.191191 7 C s 362 -0.190115 13 C s 413 0.136981 15 F px 275 0.135542 10 C s 415 0.116640 15 F pz 268 -0.115845 10 C px 412 0.111367 15 F s 357 -0.109097 13 C pz 355 -0.108070 13 C px 416 0.107029 15 F s Vector 35 Occ=2.000000D+00 E=-6.514938D-01 MO Center= 4.6D-01, -1.8D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.351524 7 C s 275 -0.315989 10 C s 442 0.185279 16 F px 327 -0.148234 12 F py 446 0.138849 16 F px 356 0.134570 13 C py 362 0.130977 13 C s 438 0.128833 16 F px 385 -0.127234 14 F py 445 -0.124385 16 F s Vector 36 Occ=2.000000D+00 E=-6.403620D-01 MO Center= -3.0D-01, -4.0D-01, -6.4D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.391047 4 C s 43 -0.274040 2 C s 211 -0.161386 8 F py 125 0.131545 5 F pz 97 0.129711 4 C s 215 -0.127656 8 F py 442 -0.122438 16 F px 385 0.116689 14 F py 182 0.114398 7 C py 207 -0.112108 8 F py Vector 37 Occ=2.000000D+00 E=-6.338060D-01 MO Center= -1.8D-01, 1.7D-01, -8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.307839 7 C s 275 -0.302852 10 C s 9 -0.132300 1 F pz 37 0.132286 2 C py 184 0.120131 7 C s 39 -0.118967 2 C s 95 -0.117747 4 C py 385 0.116951 14 F py 13 -0.107323 1 F pz 241 -0.096010 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311239D-01 MO Center= -3.4D-01, -2.2D-01, 1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.207630 4 C s 96 -0.152177 4 C pz 188 -0.126045 7 C s 413 0.122599 15 F px 153 0.117433 6 F py 154 0.114440 6 F pz 355 -0.108383 13 C px 415 0.106694 15 F pz 123 -0.104025 5 F px 416 0.102443 15 F s Vector 39 Occ=2.000000D+00 E=-6.133387D-01 MO Center= -2.9D-01, 3.2D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.208131 10 C s 67 0.128045 3 F pz 43 -0.110343 2 C s 124 -0.109873 5 F py 183 0.110400 7 C pz 327 0.108879 12 F py 38 -0.107068 2 C pz 154 0.103872 6 F pz 68 -0.101452 3 F s 362 -0.101338 13 C s Vector 40 Occ=2.000000D+00 E=-6.092851D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225518 11 F px 301 0.166104 11 F px 293 0.155518 11 F px 268 -0.153185 10 C px 101 -0.139200 4 C s 327 -0.137301 12 F py 275 0.129289 10 C s 300 0.124267 11 F s 43 0.107463 2 C s 188 -0.104084 7 C s Vector 41 Occ=2.000000D+00 E=-6.008501D-01 MO Center= -4.0D-02, -9.2D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.232060 4 C s 241 -0.184142 9 F pz 211 0.179191 8 F py 188 -0.156129 7 C s 9 0.134754 1 F pz 245 -0.134991 9 F pz 182 -0.131168 7 C py 215 0.127521 8 F py 237 -0.127082 9 F pz 275 -0.124136 10 C s Vector 42 Occ=2.000000D+00 E=-5.891814D-01 MO Center= -8.3D-01, 7.0D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.194241 2 C px 67 0.167343 3 F pz 43 -0.155684 2 C s 7 0.152003 1 F px 39 -0.142574 2 C s 71 0.133866 3 F pz 32 0.131194 2 C px 211 0.131551 8 F py 11 0.128586 1 F px 63 0.115659 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873486D-01 MO Center= -1.2D+00, 6.7D-01, -9.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.205544 7 C s 9 -0.174037 1 F pz 38 0.166822 2 C pz 275 -0.149652 10 C s 8 -0.138237 1 F py 65 0.138801 3 F px 154 0.135860 6 F pz 13 -0.130015 1 F pz 96 -0.127422 4 C pz 5 -0.119669 1 F pz Vector 44 Occ=2.000000D+00 E=-5.289075D-01 MO Center= 1.1D+00, -1.3D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343417 10 C s 188 -0.278174 7 C s 326 0.192249 12 F px 101 0.190529 4 C s 362 -0.175583 13 C s 330 0.169246 12 F px 298 0.161586 11 F py 415 -0.154125 15 F pz 302 0.139264 11 F py 322 0.134863 12 F px Vector 45 Occ=2.000000D+00 E=-5.222696D-01 MO Center= 7.7D-03, -4.1D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226606 4 C s 43 -0.162544 2 C s 299 0.160071 11 F pz 152 -0.156068 6 F px 444 0.152958 16 F pz 123 -0.148200 5 F px 239 -0.148720 9 F px 303 0.139135 11 F pz 448 0.139264 16 F pz 127 -0.136520 5 F px Vector 46 Occ=2.000000D+00 E=-5.152379D-01 MO Center= 5.2D-01, -5.0D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339432 7 C s 275 -0.264917 10 C s 443 -0.218192 16 F py 386 0.197189 14 F pz 447 -0.183887 16 F py 390 0.163730 14 F pz 439 -0.152244 16 F py 278 0.145932 10 C pz 382 0.137130 14 F pz 384 -0.137270 14 F px Vector 47 Occ=2.000000D+00 E=-5.146990D-01 MO Center= 2.8D-01, -2.9D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.403114 7 C s 101 -0.314013 4 C s 444 0.221584 16 F pz 448 0.185643 16 F pz 414 0.155275 15 F py 440 0.154122 16 F pz 275 -0.151006 10 C s 384 -0.147557 14 F px 328 0.140105 12 F pz 418 0.131696 15 F py Vector 48 Occ=2.000000D+00 E=-5.068988D-01 MO Center= -1.5D-01, -2.6D-01, 3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.193956 14 F px 153 0.166850 6 F py 388 0.166388 14 F px 157 0.144485 6 F py 380 0.135547 14 F px 8 0.130502 1 F py 149 0.116078 6 F py 212 0.116074 8 F pz 12 0.115202 1 F py 442 0.110000 16 F px Vector 49 Occ=2.000000D+00 E=-5.013264D-01 MO Center= -1.4D-01, 3.5D-01, -6.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.428168 4 C s 188 -0.427576 7 C s 328 0.233598 12 F pz 189 0.214600 7 C px 332 0.206825 12 F pz 102 0.184603 4 C px 124 -0.164613 5 F py 324 0.163411 12 F pz 8 -0.141935 1 F py 128 -0.139702 5 F py Vector 50 Occ=2.000000D+00 E=-4.925291D-01 MO Center= 1.5D-01, 7.2D-02, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.296324 7 C s 101 -0.207373 4 C s 328 -0.157187 12 F pz 66 -0.153528 3 F py 210 0.150356 8 F px 332 -0.138656 12 F pz 70 -0.135311 3 F py 214 0.126321 8 F px 275 -0.121577 10 C s 386 -0.114097 14 F pz Vector 51 Occ=2.000000D+00 E=-4.873173D-01 MO Center= -1.0D+00, -4.3D-01, -8.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.491978 10 C s 188 -0.346331 7 C s 362 -0.243058 13 C s 152 0.219836 6 F px 101 0.202842 4 C s 123 -0.194052 5 F px 156 0.185598 6 F px 153 -0.177256 6 F py 127 -0.170856 5 F px 124 0.163023 5 F py Vector 52 Occ=2.000000D+00 E=-4.855138D-01 MO Center= 7.9D-01, -2.9D-02, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.575464 4 C s 43 -0.307636 2 C s 299 -0.237117 11 F pz 239 -0.220901 9 F px 303 -0.206801 11 F pz 243 -0.193302 9 F px 295 -0.165626 11 F pz 235 -0.154531 9 F px 444 -0.145940 16 F pz 448 -0.133184 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800393D-01 MO Center= 1.7D-01, -1.5D-01, 6.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.345272 10 C s 188 -0.263296 7 C s 386 -0.180672 14 F pz 390 -0.166133 14 F pz 413 -0.152831 15 F px 414 -0.143546 15 F py 212 0.135400 8 F pz 382 -0.127005 14 F pz 216 0.125790 8 F pz 65 -0.124019 3 F px Vector 54 Occ=2.000000D+00 E=-4.738722D-01 MO Center= 3.9D-01, -2.4D-01, 1.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.316098 10 C s 188 -0.233269 7 C s 210 0.215494 8 F px 214 0.184612 8 F px 362 -0.175833 13 C s 206 0.150383 8 F px 443 0.143246 16 F py 239 -0.140467 9 F px 447 0.123484 16 F py 243 -0.121668 9 F px Vector 55 Occ=2.000000D+00 E=-4.711707D-01 MO Center= -7.1D-02, 4.5D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.183828 1 F px 275 0.163061 10 C s 413 0.163734 15 F px 11 0.160029 1 F px 65 -0.147611 3 F px 417 0.137853 15 F px 69 -0.131457 3 F px 299 -0.130289 11 F pz 3 0.128340 1 F px 415 -0.122523 15 F pz Vector 56 Occ=2.000000D+00 E=-4.657532D-01 MO Center= -1.9D-01, -3.6D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.356027 7 C s 152 -0.167461 6 F px 101 -0.153897 4 C s 156 -0.148554 6 F px 210 0.145289 8 F px 153 -0.141613 6 F py 241 -0.133044 9 F pz 326 0.129600 12 F px 157 -0.127611 6 F py 214 0.125943 8 F px Vector 57 Occ=2.000000D+00 E=-4.637777D-01 MO Center= 6.2D-01, -2.3D-01, 2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.235184 11 F py 302 0.209044 11 F py 188 0.194264 7 C s 294 0.164123 11 F py 414 -0.161908 15 F py 275 -0.152663 10 C s 418 -0.142985 15 F py 152 0.130225 6 F px 125 -0.128900 5 F pz 384 -0.121495 14 F px Vector 58 Occ=2.000000D+00 E=-4.575505D-01 MO Center= 5.6D-01, 7.4D-02, 2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.258461 10 C s 101 0.253192 4 C s 326 0.254083 12 F px 330 0.228796 12 F px 43 -0.181149 2 C s 298 -0.181141 11 F py 322 0.177872 12 F px 302 -0.160652 11 F py 294 -0.125947 11 F py 362 -0.123546 13 C s Vector 59 Occ=2.000000D+00 E=-4.571578D-01 MO Center= 2.3D-01, -1.1D-01, -5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.418731 10 C s 240 0.254670 9 F py 244 0.224624 9 F py 212 -0.211749 8 F pz 188 -0.190896 7 C s 216 -0.187644 8 F pz 236 0.177389 9 F py 208 -0.148006 8 F pz 362 -0.148263 13 C s 7 0.136829 1 F px Vector 60 Occ=2.000000D+00 E=-4.533132D-01 MO Center= 2.1D-01, -2.0D-02, 7.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.198592 4 C s 384 0.183621 14 F px 414 0.173653 15 F py 388 0.164489 14 F px 188 -0.160217 7 C s 418 0.154701 15 F py 443 -0.153121 16 F py 66 -0.141256 3 F py 447 -0.140022 16 F py 380 0.127971 14 F px Vector 61 Occ=2.000000D+00 E=-4.503205D-01 MO Center= -4.3D-01, 1.6D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.248661 4 C s 362 -0.150569 13 C s 414 0.148374 15 F py 188 -0.146976 7 C s 418 0.133341 15 F py 444 -0.133845 16 F pz 65 0.126774 3 F px 384 0.124603 14 F px 212 0.122409 8 F pz 275 0.120378 10 C s Vector 62 Occ=2.000000D+00 E=-4.468862D-01 MO Center= -1.3D+00, 1.1D+00, -7.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.219630 3 F pz 8 0.205049 1 F py 9 -0.192181 1 F pz 71 -0.192432 3 F pz 12 0.183561 1 F py 13 -0.167204 1 F pz 63 -0.152056 3 F pz 66 -0.144892 3 F py 4 0.143746 1 F py 5 -0.133262 1 F pz Vector 63 Occ=2.000000D+00 E=-4.303275D-01 MO Center= -2.3D-01, 1.6D-01, -1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.192745 10 C s 7 0.158024 1 F px 239 -0.146794 9 F px 123 0.139525 5 F px 11 0.138325 1 F px 101 -0.137881 4 C s 243 -0.137062 9 F px 444 0.125515 16 F pz 127 0.122800 5 F px 65 0.116771 3 F px Vector 64 Occ=2.000000D+00 E=-3.980841D-01 MO Center= 2.9D-01, 2.3D-01, 4.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172751 10 C pz 328 -0.160767 12 F pz 332 -0.153113 12 F pz 299 -0.152197 11 F pz 303 -0.149192 11 F pz 362 0.138598 13 C s 188 -0.121933 7 C s 357 -0.119001 13 C pz 266 0.117633 10 C pz 275 -0.116930 10 C s Vector 65 Occ=2.000000D+00 E=-3.769588D-01 MO Center= -7.3D-01, 2.3D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.189919 4 C s 43 -0.164326 2 C s 181 -0.150226 7 C px 94 0.143908 4 C px 95 -0.138191 4 C py 65 0.124101 3 F px 275 -0.121946 10 C s 99 -0.120909 4 C py 7 0.119920 1 F px 239 0.116184 9 F px Vector 66 Occ=0.000000D+00 E=-1.590936D-02 MO Center= -1.3D+00, 9.0D-01, -9.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.539555 4 C s 43 -2.641160 2 C s 468 1.928430 17 H s 188 -1.869138 7 C s 275 -1.245657 10 C s 102 0.774409 4 C px 189 0.771606 7 C px 362 0.761094 13 C s 45 0.601259 2 C py 467 0.535175 17 H s Vector 67 Occ=0.000000D+00 E=-1.291101D-02 MO Center= -1.0D-01, -2.0D-01, -6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.092760 2 C s 362 1.868421 13 C s 188 -1.457750 7 C s 101 -1.387094 4 C s 275 -1.018688 10 C s 103 -0.695521 4 C py 278 -0.600509 10 C pz 45 -0.510431 2 C py 184 0.497051 7 C s 365 -0.466382 13 C pz Vector 68 Occ=0.000000D+00 E=-4.247871D-03 MO Center= -2.5D+00, 1.7D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.937599 17 H s 43 -2.600546 2 C s 188 -1.665119 7 C s 101 1.391120 4 C s 44 1.144539 2 C px 362 0.685274 13 C s 39 -0.566585 2 C s 190 -0.557268 7 C py 467 0.524690 17 H s 333 0.410501 12 F s Vector 69 Occ=0.000000D+00 E= 1.164298D-02 MO Center= 4.9D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.042861 10 C s 362 -3.005397 13 C s 43 -2.463575 2 C s 358 -1.498086 13 C s 276 -1.340051 10 C px 188 -1.235243 7 C s 277 -0.817520 10 C py 420 0.781609 15 F s 189 -0.706985 7 C px 468 0.597941 17 H s Vector 70 Occ=0.000000D+00 E= 3.070347D-02 MO Center= -5.3D-01, -6.7D-02, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.744301 4 C s 43 -4.542597 2 C s 103 1.869547 4 C py 45 1.295599 2 C py 102 1.300060 4 C px 44 -1.286208 2 C px 362 -1.234566 13 C s 191 1.210578 7 C pz 275 -0.995839 10 C s 184 -0.690824 7 C s Vector 71 Occ=0.000000D+00 E= 3.700049D-02 MO Center= -9.7D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.864261 4 C s 188 -4.975425 7 C s 43 -2.177714 2 C s 362 1.791090 13 C s 45 1.570535 2 C py 103 1.296969 4 C py 190 -1.258926 7 C py 39 1.203077 2 C s 358 1.049549 13 C s 72 -0.977052 3 F s Vector 72 Occ=0.000000D+00 E= 4.067006D-02 MO Center= 6.4D-01, -8.6D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.313055 13 C s 275 6.774342 10 C s 188 5.036750 7 C s 101 -3.707198 4 C s 365 3.109266 13 C pz 278 2.633945 10 C pz 358 1.625470 13 C s 190 1.569770 7 C py 277 -1.310500 10 C py 276 -1.262932 10 C px Vector 73 Occ=0.000000D+00 E= 5.042996D-02 MO Center= 1.9D-01, -1.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.399968 10 C s 188 -9.153488 7 C s 43 8.865794 2 C s 101 -5.090080 4 C s 362 -3.793362 13 C s 103 -3.513852 4 C py 191 -3.056377 7 C pz 276 -2.387996 10 C px 45 -2.016027 2 C py 468 -1.558114 17 H s Vector 74 Occ=0.000000D+00 E= 5.202090D-02 MO Center= -4.0D-02, 4.9D-01, 5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.687528 4 C s 275 -5.806108 10 C s 43 -5.168052 2 C s 362 3.228817 13 C s 103 1.889577 4 C py 277 1.533299 10 C py 363 1.485324 13 C px 276 1.443760 10 C px 468 1.363755 17 H s 188 -1.276914 7 C s Vector 75 Occ=0.000000D+00 E= 6.568344D-02 MO Center= 3.1D-01, 3.0D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.836121 10 C s 362 -4.443892 13 C s 276 -2.453191 10 C px 189 -1.470182 7 C px 45 1.281338 2 C py 365 1.222749 13 C pz 102 -1.214058 4 C px 43 -1.203173 2 C s 271 -1.072347 10 C s 188 -0.891707 7 C s Vector 76 Occ=0.000000D+00 E= 6.848006D-02 MO Center= 2.0D-02, -6.0D-01, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.620746 7 C s 101 -17.997992 4 C s 275 -14.151239 10 C s 43 6.965110 2 C s 102 -4.406088 4 C px 362 4.136278 13 C s 276 3.505024 10 C px 190 3.216396 7 C py 191 3.071000 7 C pz 103 -2.981061 4 C py Vector 77 Occ=0.000000D+00 E= 7.246154D-02 MO Center= -3.9D-01, -5.0D-01, -5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.193319 4 C s 188 -7.109678 7 C s 275 6.341318 10 C s 362 -4.277193 13 C s 43 -3.737785 2 C s 104 2.948443 4 C pz 191 -2.585323 7 C pz 103 1.757217 4 C py 277 -1.531308 10 C py 102 1.520369 4 C px Vector 78 Occ=0.000000D+00 E= 7.628203D-02 MO Center= -3.9D-01, 3.4D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.691306 4 C s 43 -14.384806 2 C s 188 -7.572654 7 C s 103 4.135374 4 C py 45 3.248863 2 C py 468 3.023022 17 H s 275 2.277059 10 C s 190 -1.793841 7 C py 364 -1.710363 13 C py 97 -1.584150 4 C s Vector 79 Occ=0.000000D+00 E= 9.004890D-02 MO Center= 1.5D-01, -5.5D-01, 1.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.312873 2 C s 104 1.710774 4 C pz 276 1.685473 10 C px 275 -1.649516 10 C s 363 -1.602878 13 C px 102 1.315281 4 C px 190 -1.312297 7 C py 364 1.280583 13 C py 46 -1.215644 2 C pz 191 1.141063 7 C pz Vector 80 Occ=0.000000D+00 E= 9.627115D-02 MO Center= -1.9D-02, -1.0D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.041551 2 C s 362 3.586956 13 C s 188 -3.278027 7 C s 468 -2.882608 17 H s 101 -2.747317 4 C s 277 -2.614911 10 C py 365 -2.052629 13 C pz 184 -1.857515 7 C s 45 -1.793692 2 C py 39 1.685442 2 C s Vector 81 Occ=0.000000D+00 E= 9.895855D-02 MO Center= -2.8D-01, 1.1D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.426097 10 C s 43 4.062691 2 C s 362 3.450988 13 C s 277 3.407312 10 C py 102 2.670219 4 C px 191 2.669961 7 C pz 45 -2.412771 2 C py 101 -2.306921 4 C s 189 2.057370 7 C px 104 -1.879992 4 C pz Vector 82 Occ=0.000000D+00 E= 1.036861D-01 MO Center= -5.5D-01, 4.0D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.287208 4 C s 275 -9.428354 10 C s 102 5.024601 4 C px 44 -4.662624 2 C px 468 -3.619109 17 H s 276 3.119309 10 C px 278 2.502992 10 C pz 277 2.391214 10 C py 159 -1.428544 6 F s 190 1.422622 7 C py Vector 83 Occ=0.000000D+00 E= 1.059755D-01 MO Center= -1.2D+00, 1.3D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.882184 4 C s 188 -12.907039 7 C s 43 -10.688098 2 C s 468 5.003471 17 H s 102 4.073341 4 C px 189 3.842777 7 C px 275 -2.886867 10 C s 362 1.982071 13 C s 276 1.950542 10 C px 278 1.947949 10 C pz Vector 84 Occ=0.000000D+00 E= 1.101742D-01 MO Center= -4.5D-01, 5.7D-02, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.781175 10 C s 362 -12.188309 13 C s 188 -6.646870 7 C s 468 -4.189856 17 H s 365 3.959193 13 C pz 104 -3.156266 4 C pz 101 2.261332 4 C s 102 -2.092904 4 C px 271 2.070009 10 C s 44 -1.992339 2 C px Vector 85 Occ=0.000000D+00 E= 1.163586D-01 MO Center= -7.3D-01, 2.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.377183 10 C s 43 -3.234632 2 C s 278 -2.197444 10 C pz 188 -2.151255 7 C s 277 -1.698672 10 C py 103 -1.646712 4 C py 276 -1.572365 10 C px 362 -1.570866 13 C s 46 -1.380713 2 C pz 365 1.267992 13 C pz Vector 86 Occ=0.000000D+00 E= 1.182964D-01 MO Center= -1.2D+00, 6.1D-01, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.884513 4 C s 43 -10.573289 2 C s 45 4.622244 2 C py 468 -4.517660 17 H s 103 4.223310 4 C py 102 -3.939304 4 C px 44 -3.464441 2 C px 362 3.111809 13 C s 46 -2.015353 2 C pz 365 -1.389652 13 C pz Vector 87 Occ=0.000000D+00 E= 1.290194D-01 MO Center= 2.5D-01, 1.1D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.188909 10 C s 188 -21.825445 7 C s 362 -21.819421 13 C s 101 19.334697 4 C s 43 -12.794554 2 C s 191 -7.068744 7 C pz 278 6.524762 10 C pz 365 4.928463 13 C pz 276 -4.761895 10 C px 103 4.714457 4 C py Vector 88 Occ=0.000000D+00 E= 1.409534D-01 MO Center= 5.0D-01, -1.2D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.457088 4 C s 188 -19.230880 7 C s 189 14.417318 7 C px 102 7.093013 4 C px 275 -6.480157 10 C s 276 -4.138477 10 C px 278 3.942578 10 C pz 43 -3.699842 2 C s 103 -3.413917 4 C py 44 -3.080405 2 C px Vector 89 Occ=0.000000D+00 E= 1.502292D-01 MO Center= -8.8D-02, -1.4D-01, -7.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.227903 7 C s 275 -40.371225 10 C s 101 -15.650914 4 C s 278 11.290564 10 C pz 102 -10.178159 4 C px 191 10.000632 7 C pz 43 -9.173267 2 C s 276 8.326363 10 C px 190 6.430358 7 C py 104 -5.419259 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570370D-01 MO Center= 2.7D-01, -7.8D-03, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.507574 13 C s 43 -18.304989 2 C s 278 -13.145398 10 C pz 189 -10.108292 7 C px 103 8.711739 4 C py 102 -8.246249 4 C px 275 -8.052949 10 C s 190 -5.799437 7 C py 365 -5.612491 13 C pz 45 4.788711 2 C py Vector 91 Occ=0.000000D+00 E= 1.596754D-01 MO Center= 6.2D-01, -2.0D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.621154 4 C s 275 -37.722021 10 C s 362 15.269670 13 C s 188 -14.366609 7 C s 189 12.580095 7 C px 277 7.719929 10 C py 102 7.593567 4 C px 191 7.333063 7 C pz 43 -5.229333 2 C s 190 -4.936375 7 C py Vector 92 Occ=0.000000D+00 E= 1.650712D-01 MO Center= 3.5D-01, 2.5D-02, 9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.696963 2 C s 188 14.482383 7 C s 275 -14.546984 10 C s 278 11.249618 10 C pz 362 -11.012003 13 C s 101 -8.634939 4 C s 189 8.273417 7 C px 103 -8.116520 4 C py 191 6.021055 7 C pz 102 5.806980 4 C px Vector 93 Occ=0.000000D+00 E= 1.716775D-01 MO Center= -4.8D-01, -2.6D-01, -5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.331200 2 C s 188 -30.310585 7 C s 101 -20.555599 4 C s 362 13.302465 13 C s 103 -11.725395 4 C py 191 -7.113419 7 C pz 45 -6.438586 2 C py 102 4.240858 4 C px 189 4.092300 7 C px 365 -4.004757 13 C pz Vector 94 Occ=0.000000D+00 E= 1.809919D-01 MO Center= 2.5D-01, -2.5D-01, 6.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.564364 7 C s 101 16.781981 4 C s 362 13.109646 13 C s 43 -8.027300 2 C s 278 -6.251687 10 C pz 103 3.846743 4 C py 365 -3.267485 13 C pz 190 -2.977950 7 C py 45 1.659858 2 C py 271 -1.649247 10 C s Vector 95 Occ=0.000000D+00 E= 1.863013D-01 MO Center= -5.7D-01, 6.9D-01, -4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.246330 2 C s 362 -10.540726 13 C s 189 8.927350 7 C px 102 7.956367 4 C px 278 6.927802 10 C pz 275 -6.737134 10 C s 103 -5.782222 4 C py 188 -4.340467 7 C s 45 -4.249587 2 C py 191 4.103904 7 C pz Vector 96 Occ=0.000000D+00 E= 1.884553D-01 MO Center= 1.7D-02, -1.1D-01, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.905265 10 C s 362 -30.677109 13 C s 188 -28.969034 7 C s 101 26.886054 4 C s 365 7.644749 13 C pz 276 -7.595326 10 C px 43 -6.172659 2 C s 102 5.936829 4 C px 278 5.052089 10 C pz 189 3.744351 7 C px Vector 97 Occ=0.000000D+00 E= 1.999858D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.741765 4 C s 43 -29.667606 2 C s 188 -23.019717 7 C s 362 10.500846 13 C s 275 -9.078941 10 C s 103 8.697958 4 C py 45 6.392909 2 C py 102 5.661128 4 C px 278 -4.840794 10 C pz 189 3.643756 7 C px Vector 98 Occ=0.000000D+00 E= 2.090783D-01 MO Center= -6.4D-01, 1.8D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.174082 4 C s 188 -15.110436 7 C s 43 -12.180510 2 C s 102 5.735142 4 C px 189 5.680359 7 C px 362 -5.327491 13 C s 468 4.397582 17 H s 39 -4.265214 2 C s 467 3.213910 17 H s 184 -2.817205 7 C s Vector 99 Occ=0.000000D+00 E= 2.162052D-01 MO Center= 4.7D-01, -2.4D-01, 3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 30.710681 10 C s 362 -18.817410 13 C s 43 15.265836 2 C s 188 -13.627271 7 C s 101 -11.070756 4 C s 103 -5.994114 4 C py 276 -4.801310 10 C px 278 4.525850 10 C pz 365 4.099005 13 C pz 277 -3.182855 10 C py Vector 100 Occ=0.000000D+00 E= 2.210993D-01 MO Center= -4.2D-01, 5.3D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.155781 4 C s 188 -6.997629 7 C s 275 6.397581 10 C s 362 -4.069537 13 C s 271 -2.956246 10 C s 189 2.659124 7 C px 102 2.626298 4 C px 43 1.895994 2 C s 72 -1.561635 3 F s 39 1.515529 2 C s Vector 101 Occ=0.000000D+00 E= 2.310597D-01 MO Center= 5.3D-01, -6.9D-02, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.906042 7 C s 275 -25.860706 10 C s 101 -15.351857 4 C s 191 6.442569 7 C pz 43 5.864264 2 C s 278 4.378735 10 C pz 362 3.656757 13 C s 277 3.477343 10 C py 271 -3.406007 10 C s 190 3.221191 7 C py Vector 102 Occ=0.000000D+00 E= 2.340890D-01 MO Center= -2.5D-01, 5.7D-02, -3.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.086612 4 C s 188 -23.499733 7 C s 43 -15.028622 2 C s 275 5.932845 10 C s 189 5.157379 7 C px 102 5.012814 4 C px 45 3.434947 2 C py 184 2.932467 7 C s 103 2.823465 4 C py 190 -2.483653 7 C py Vector 103 Occ=0.000000D+00 E= 2.393655D-01 MO Center= -4.5D-01, 5.0D-03, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.008193 7 C s 275 12.884289 10 C s 362 -10.111171 13 C s 101 -8.672937 4 C s 97 -6.665852 4 C s 189 -5.854980 7 C px 43 -5.794652 2 C s 39 5.149977 2 C s 102 -3.816437 4 C px 365 2.815047 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455253D-01 MO Center= 3.1D-01, 1.7D-02, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.003238 10 C s 362 -11.546581 13 C s 358 9.724151 13 C s 188 8.255403 7 C s 43 -5.667079 2 C s 278 3.791534 10 C pz 365 3.514061 13 C pz 449 -3.233392 16 F s 420 -2.878403 15 F s 276 -2.678923 10 C px Vector 105 Occ=0.000000D+00 E= 2.495050D-01 MO Center= -1.2D-01, 4.5D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.895871 4 C s 275 -17.680367 10 C s 43 -12.087926 2 C s 189 6.365568 7 C px 191 4.608046 7 C pz 277 4.120296 10 C py 103 3.623718 4 C py 102 3.478326 4 C px 362 3.063684 13 C s 97 -2.917025 4 C s Vector 106 Occ=0.000000D+00 E= 2.516106D-01 MO Center= 3.4D-02, -7.4D-02, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.398871 10 C s 101 -8.654568 4 C s 43 8.288710 2 C s 188 -7.572309 7 C s 276 -2.788998 10 C px 103 -2.399300 4 C py 97 2.337852 4 C s 362 -2.012066 13 C s 45 -1.972405 2 C py 278 -1.809412 10 C pz Vector 107 Occ=0.000000D+00 E= 2.642513D-01 MO Center= -4.5D-02, -3.6D-01, 7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.074561 4 C s 188 -12.136326 7 C s 43 -9.784795 2 C s 358 6.512269 13 C s 184 -4.324594 7 C s 189 3.749626 7 C px 102 3.680139 4 C px 97 -2.639961 4 C s 246 2.156936 9 F s 391 -1.967395 14 F s Vector 108 Occ=0.000000D+00 E= 2.706104D-01 MO Center= 5.5D-01, -4.7D-01, -7.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.716933 4 C s 188 -17.477454 7 C s 275 15.767579 10 C s 43 -14.594476 2 C s 362 -9.960407 13 C s 184 7.056174 7 C s 189 3.613688 7 C px 102 3.517107 4 C px 103 3.502697 4 C py 217 -3.422663 8 F s Vector 109 Occ=0.000000D+00 E= 2.742816D-01 MO Center= 6.5D-01, 7.0D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.080165 7 C s 275 -14.725919 10 C s 101 -9.887456 4 C s 271 6.695475 10 C s 362 5.540115 13 C s 43 5.047496 2 C s 276 3.399688 10 C px 39 -3.305600 2 C s 97 -2.554517 4 C s 304 -2.502714 11 F s Vector 110 Occ=0.000000D+00 E= 2.804569D-01 MO Center= -6.8D-02, -5.2D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.787642 10 C s 362 -17.151581 13 C s 101 -16.092861 4 C s 189 -5.851955 7 C px 191 -5.046077 7 C pz 365 5.007038 13 C pz 43 4.423959 2 C s 276 -4.434253 10 C px 277 -4.077117 10 C py 358 3.724000 13 C s Vector 111 Occ=0.000000D+00 E= 2.920955D-01 MO Center= 2.6D-02, 3.3D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.495121 7 C s 101 22.337713 4 C s 275 -10.346638 10 C s 189 8.634785 7 C px 39 -8.281258 2 C s 102 6.895811 4 C px 468 4.948410 17 H s 271 -4.905655 10 C s 44 4.418920 2 C px 304 3.547706 11 F s Vector 112 Occ=0.000000D+00 E= 3.023904D-01 MO Center= -4.0D-01, -3.3D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.544251 7 C s 101 -16.046625 4 C s 275 -15.332464 10 C s 191 5.164295 7 C pz 102 -4.732699 4 C px 278 4.171028 10 C pz 276 4.039034 10 C px 190 3.621074 7 C py 103 -3.214846 4 C py 362 -3.070110 13 C s Vector 113 Occ=0.000000D+00 E= 3.097364D-01 MO Center= 1.8D-01, -3.9D-01, 5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.152269 7 C s 275 -18.456341 10 C s 101 13.871445 4 C s 43 -9.344414 2 C s 191 6.782186 7 C pz 97 6.327328 4 C s 278 5.326136 10 C pz 362 -4.850869 13 C s 159 -3.601011 6 F s 103 3.520185 4 C py Vector 114 Occ=0.000000D+00 E= 3.137096D-01 MO Center= 2.2D-02, -4.4D-01, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.348036 7 C s 275 -11.323280 10 C s 191 3.692645 7 C pz 43 -3.466087 2 C s 190 3.104267 7 C py 358 -2.985208 13 C s 184 2.871637 7 C s 276 2.564608 10 C px 103 2.374913 4 C py 246 -2.259282 9 F s Vector 115 Occ=0.000000D+00 E= 3.173963D-01 MO Center= 2.6D-01, 4.0D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.357268 10 C s 101 -4.885227 4 C s 184 3.695150 7 C s 276 -2.973274 10 C px 39 -2.706306 2 C s 358 2.592618 13 C s 104 -2.216991 4 C pz 102 -2.185831 4 C px 72 1.991426 3 F s 362 -1.912542 13 C s Vector 116 Occ=0.000000D+00 E= 3.213654D-01 MO Center= 8.1D-01, 2.5D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.063527 10 C s 101 -8.599173 4 C s 188 4.575854 7 C s 362 -4.229700 13 C s 276 -4.001114 10 C px 184 -3.204961 7 C s 189 -3.109942 7 C px 391 -2.719343 14 F s 39 -2.405674 2 C s 271 2.340165 10 C s Vector 117 Occ=0.000000D+00 E= 3.269300D-01 MO Center= 5.6D-01, 3.1D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.469181 10 C s 358 -3.359123 13 C s 44 2.786918 2 C px 188 -2.107595 7 C s 468 2.091643 17 H s 39 -1.961118 2 C s 184 -1.848260 7 C s 190 -1.806304 7 C py 103 1.693524 4 C py 363 1.668930 13 C px Vector 118 Occ=0.000000D+00 E= 3.303022D-01 MO Center= 3.1D-01, -4.7D-01, 8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.571364 4 C s 362 -4.304381 13 C s 43 -4.103657 2 C s 188 4.047131 7 C s 278 2.985994 10 C pz 102 2.459055 4 C px 275 -2.465881 10 C s 39 -1.689436 2 C s 97 -1.697745 4 C s 358 1.648206 13 C s Vector 119 Occ=0.000000D+00 E= 3.347822D-01 MO Center= 4.9D-01, 2.0D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.134684 4 C s 362 -8.803630 13 C s 278 6.708151 10 C pz 102 3.952954 4 C px 43 -3.518321 2 C s 97 3.302890 4 C s 189 3.294127 7 C px 271 -2.455225 10 C s 159 -2.384945 6 F s 190 2.266483 7 C py Vector 120 Occ=0.000000D+00 E= 3.397709D-01 MO Center= -2.8D-01, -1.6D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.286878 10 C s 362 -14.065900 13 C s 101 -5.657547 4 C s 188 5.550423 7 C s 102 -3.924551 4 C px 278 3.524842 10 C pz 277 -3.287315 10 C py 365 2.845329 13 C pz 276 -2.400964 10 C px 304 -2.298978 11 F s Vector 121 Occ=0.000000D+00 E= 3.517500D-01 MO Center= -6.2D-01, -4.5D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.001766 2 C s 101 -10.710026 4 C s 275 -4.891859 10 C s 103 -3.586184 4 C py 102 3.445100 4 C px 39 2.882307 2 C s 188 2.874491 7 C s 45 -2.421569 2 C py 104 2.404999 4 C pz 276 2.094101 10 C px Vector 122 Occ=0.000000D+00 E= 3.543594D-01 MO Center= -1.6D-01, 4.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.370518 13 C s 97 3.208501 4 C s 278 -2.440646 10 C pz 44 -2.374839 2 C px 101 -2.375323 4 C s 14 2.298174 1 F s 468 -1.967835 17 H s 191 1.600228 7 C pz 104 -1.432554 4 C pz 276 -1.359482 10 C px Vector 123 Occ=0.000000D+00 E= 3.555189D-01 MO Center= -3.4D-01, 7.2D-01, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.382842 10 C s 43 3.263912 2 C s 102 -3.254175 4 C px 101 -3.120372 4 C s 72 -2.170329 3 F s 190 1.914041 7 C py 217 1.878540 8 F s 191 -1.758307 7 C pz 188 1.706171 7 C s 275 -1.512905 10 C s Vector 124 Occ=0.000000D+00 E= 3.626335D-01 MO Center= 9.1D-02, -4.3D-01, -4.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.443484 7 C pz 189 4.286323 7 C px 43 3.920065 2 C s 101 -3.518196 4 C s 104 -2.410763 4 C pz 130 2.226061 5 F s 103 -2.207234 4 C py 362 -2.153934 13 C s 333 -2.068094 12 F s 102 1.621181 4 C px Vector 125 Occ=0.000000D+00 E= 3.672338D-01 MO Center= -1.1D-02, -6.0D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.284024 10 C s 188 -6.182354 7 C s 101 5.860943 4 C s 190 -3.749168 7 C py 43 -3.653464 2 C s 102 -3.586532 4 C px 362 -3.402987 13 C s 278 3.352372 10 C pz 39 2.666936 2 C s 103 2.645896 4 C py Vector 126 Occ=0.000000D+00 E= 3.722827D-01 MO Center= 8.3D-02, 5.5D-02, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.095629 4 C s 43 9.524302 2 C s 97 -5.143088 4 C s 103 -4.895076 4 C py 277 -4.644951 10 C py 39 4.532866 2 C s 278 -3.610424 10 C pz 364 3.224389 13 C py 190 3.129712 7 C py 358 -2.573788 13 C s Vector 127 Occ=0.000000D+00 E= 3.735465D-01 MO Center= -1.1D+00, 7.0D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.926973 2 C s 362 -8.876882 13 C s 275 5.537268 10 C s 468 -4.703579 17 H s 97 2.918962 4 C s 365 2.632795 13 C pz 101 -2.537486 4 C s 184 -2.342052 7 C s 44 -2.275155 2 C px 14 -2.239569 1 F s Vector 128 Occ=0.000000D+00 E= 3.842070D-01 MO Center= -2.8D-02, 1.7D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.899193 10 C s 362 -7.427622 13 C s 43 -5.996489 2 C s 276 -5.904527 10 C px 104 5.464880 4 C pz 101 5.263493 4 C s 184 -4.425136 7 C s 188 -3.573901 7 C s 191 -3.465872 7 C pz 271 2.901808 10 C s Vector 129 Occ=0.000000D+00 E= 3.867605D-01 MO Center= -8.8D-02, 1.7D-01, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.662247 2 C s 189 6.069232 7 C px 101 -6.032428 4 C s 104 -4.690764 4 C pz 278 4.663958 10 C pz 103 -4.474537 4 C py 188 4.395616 7 C s 39 4.148124 2 C s 362 -3.462798 13 C s 190 3.419698 7 C py Vector 130 Occ=0.000000D+00 E= 3.933536D-01 MO Center= -4.2D-01, 5.0D-01, -6.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.579430 4 C s 43 -20.449543 2 C s 275 -9.181147 10 C s 362 -5.235575 13 C s 188 4.507756 7 C s 420 3.609761 15 F s 189 3.529666 7 C px 191 3.508690 7 C pz 45 3.411440 2 C py 39 3.201803 2 C s Vector 131 Occ=0.000000D+00 E= 4.059193D-01 MO Center= 1.2D-01, -4.6D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.804541 7 C s 43 -17.104809 2 C s 189 -11.055229 7 C px 362 -9.052252 13 C s 101 -8.259557 4 C s 103 8.288454 4 C py 102 -7.488053 4 C px 275 3.601656 10 C s 97 3.318739 4 C s 365 3.204017 13 C pz Vector 132 Occ=0.000000D+00 E= 4.084148D-01 MO Center= -1.8D-02, -3.2D-02, -6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.026579 7 C s 275 -23.256376 10 C s 278 12.130848 10 C pz 190 8.397510 7 C py 189 7.257523 7 C px 191 7.232297 7 C pz 362 -5.954304 13 C s 104 -4.242978 4 C pz 103 -3.216754 4 C py 246 -3.077597 9 F s Vector 133 Occ=0.000000D+00 E= 4.139296D-01 MO Center= -7.1D-02, 2.2D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.990978 7 C s 275 -30.603956 10 C s 101 -15.411094 4 C s 43 13.214124 2 C s 362 12.913445 13 C s 191 7.371304 7 C pz 276 4.162358 10 C px 72 -3.764831 3 F s 271 -3.631357 10 C s 277 3.402067 10 C py Vector 134 Occ=0.000000D+00 E= 4.171669D-01 MO Center= 2.6D-01, 1.4D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.965999 4 C s 188 -34.417453 7 C s 43 -17.014742 2 C s 362 11.370651 13 C s 275 -9.589527 10 C s 189 9.009975 7 C px 102 6.847828 4 C px 103 5.891583 4 C py 278 -5.546451 10 C pz 190 -4.491972 7 C py Vector 135 Occ=0.000000D+00 E= 4.238527D-01 MO Center= 3.0D-01, -4.3D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.021791 7 C s 101 -20.272285 4 C s 275 -12.068634 10 C s 43 8.824803 2 C s 271 6.548643 10 C s 190 5.686487 7 C py 103 -4.773603 4 C py 304 -4.146016 11 F s 184 -3.599013 7 C s 362 2.977893 13 C s Vector 136 Occ=0.000000D+00 E= 4.282039D-01 MO Center= 3.7D-01, -1.7D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.713774 7 C s 101 -24.044363 4 C s 275 -21.956099 10 C s 276 5.854765 10 C px 278 5.409026 10 C pz 102 -5.234389 4 C px 43 5.045021 2 C s 97 4.440117 4 C s 358 -4.331789 13 C s 449 4.113244 16 F s Vector 137 Occ=0.000000D+00 E= 4.414169D-01 MO Center= 3.0D-01, -8.3D-02, 5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.613782 10 C s 188 -38.575483 7 C s 362 -33.038804 13 C s 43 20.620599 2 C s 103 -9.696031 4 C py 102 8.824120 4 C px 276 -8.458734 10 C px 365 7.233511 13 C pz 278 6.683535 10 C pz 189 6.330882 7 C px Vector 138 Occ=0.000000D+00 E= 4.426827D-01 MO Center= -3.6D-01, -6.4D-01, -5.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.783730 4 C s 188 -38.001036 7 C s 362 -16.773432 13 C s 275 16.048574 10 C s 189 9.330903 7 C px 102 9.223524 4 C px 184 6.997649 7 C s 97 -5.966095 4 C s 278 4.754253 10 C pz 365 4.398351 13 C pz Vector 139 Occ=0.000000D+00 E= 4.526071D-01 MO Center= 2.4D-01, 5.9D-02, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 48.873981 10 C s 188 -24.490221 7 C s 362 -21.362398 13 C s 101 -13.197086 4 C s 43 11.453044 2 C s 191 -7.733416 7 C pz 276 -5.832680 10 C px 277 -4.967259 10 C py 365 4.804538 13 C pz 103 -3.936922 4 C py Vector 140 Occ=0.000000D+00 E= 4.607365D-01 MO Center= 4.3D-01, 1.9D-01, 7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 54.286585 10 C s 188 -32.488163 7 C s 43 -13.563968 2 C s 191 -11.777959 7 C pz 189 -10.642800 7 C px 278 -8.248590 10 C pz 276 -7.747125 10 C px 277 -5.821049 10 C py 362 -5.505142 13 C s 102 -5.477435 4 C px Vector 141 Occ=0.000000D+00 E= 4.668829D-01 MO Center= -6.7D-02, -1.5D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 40.727091 10 C s 188 -26.336577 7 C s 101 24.774018 4 C s 362 -19.003968 13 C s 43 -10.554210 2 C s 184 -10.015954 7 C s 276 -6.541051 10 C px 333 -4.585912 12 F s 365 4.405831 13 C pz 102 4.339081 4 C px Vector 142 Occ=0.000000D+00 E= 4.807020D-01 MO Center= -2.5D-01, -1.5D-01, -8.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.423498 7 C s 101 -25.850873 4 C s 275 12.556326 10 C s 97 -11.491993 4 C s 184 11.236960 7 C s 362 -10.124038 13 C s 102 -7.636138 4 C px 189 -6.818950 7 C px 246 -6.676511 9 F s 159 4.892459 6 F s Vector 143 Occ=0.000000D+00 E= 4.863141D-01 MO Center= 5.6D-01, -1.2D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.132243 4 C s 188 -21.166197 7 C s 362 20.978981 13 C s 275 -15.708813 10 C s 43 -12.080682 2 C s 278 -8.756854 10 C pz 184 -6.061408 7 C s 190 -5.744272 7 C py 103 5.156530 4 C py 217 4.721589 8 F s Vector 144 Occ=0.000000D+00 E= 5.011270D-01 MO Center= -2.7D-01, 1.4D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.252355 4 C s 43 -34.429707 2 C s 275 21.509796 10 C s 362 -19.294951 13 C s 103 9.569868 4 C py 39 -8.744200 2 C s 184 -8.739431 7 C s 188 -8.374292 7 C s 45 6.739465 2 C py 130 -5.855856 5 F s Vector 145 Occ=0.000000D+00 E= 5.069832D-01 MO Center= -3.5D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.842485 10 C s 188 -15.607534 7 C s 101 14.510255 4 C s 362 -13.727384 13 C s 97 9.200934 4 C s 333 -6.680049 12 F s 130 -5.533671 5 F s 43 -5.223039 2 C s 276 -5.056230 10 C px 277 -4.450847 10 C py Vector 146 Occ=0.000000D+00 E= 5.210073D-01 MO Center= 3.4D-01, -1.5D-01, 4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.739238 7 C s 362 -18.965448 13 C s 101 -16.913487 4 C s 271 -16.857112 10 C s 278 7.313639 10 C pz 97 -7.020893 4 C s 217 -6.830440 8 F s 189 -6.456019 7 C px 102 -6.390572 4 C px 190 6.410643 7 C py Vector 147 Occ=0.000000D+00 E= 5.310075D-01 MO Center= 1.2D-01, 6.8D-02, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.428270 4 C s 271 15.913160 10 C s 184 -9.800291 7 C s 275 -9.114678 10 C s 43 -7.494183 2 C s 39 -6.009434 2 C s 358 -6.002786 13 C s 333 -4.626472 12 F s 103 4.493544 4 C py 130 -4.023717 5 F s Vector 148 Occ=0.000000D+00 E= 5.499041D-01 MO Center= -1.1D+00, 2.3D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.967826 4 C s 43 -35.048914 2 C s 275 -18.625040 10 C s 358 12.106709 13 C s 39 -10.266159 2 C s 103 9.845327 4 C py 45 6.687803 2 C py 189 6.227968 7 C px 188 -5.973289 7 C s 191 5.315930 7 C pz Vector 149 Occ=0.000000D+00 E= 5.637622D-01 MO Center= -6.9D-01, 4.8D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.755434 7 C s 358 -8.700744 13 C s 101 7.994692 4 C s 97 7.352589 4 C s 274 6.405124 10 C pz 43 -5.027406 2 C s 39 -4.814982 2 C s 42 3.796581 2 C pz 14 -2.942271 1 F s 361 2.954271 13 C pz Vector 150 Occ=0.000000D+00 E= 5.694444D-01 MO Center= -7.3D-01, 5.2D-01, -3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.933176 10 C s 188 -11.806098 7 C s 358 -10.449115 13 C s 362 -9.293196 13 C s 97 6.047985 4 C s 101 5.937243 4 C s 449 4.253189 16 F s 271 3.773267 10 C s 467 3.753326 17 H s 39 3.724198 2 C s Vector 151 Occ=0.000000D+00 E= 5.899184D-01 MO Center= -1.2D+00, 1.6D-01, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.287760 4 C s 43 -11.760007 2 C s 39 8.387243 2 C s 97 -6.189818 4 C s 358 -4.882398 13 C s 188 -4.566912 7 C s 98 3.809235 4 C px 275 -3.808788 10 C s 14 -3.524036 1 F s 102 3.396349 4 C px Vector 152 Occ=0.000000D+00 E= 6.127325D-01 MO Center= -9.8D-01, 6.2D-01, -8.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.252445 7 C s 184 -16.142205 7 C s 362 -10.018878 13 C s 275 9.375422 10 C s 39 -8.563540 2 C s 43 -7.633571 2 C s 271 6.734006 10 C s 98 5.495368 4 C px 101 -4.994704 4 C s 41 -4.911281 2 C py Vector 153 Occ=0.000000D+00 E= 6.266333D-01 MO Center= -4.6D-02, -1.4D-01, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.052006 4 C s 358 -9.367289 13 C s 271 -8.955896 10 C s 275 -7.859559 10 C s 43 7.093101 2 C s 391 5.286747 14 F s 93 -4.882921 4 C s 39 4.716038 2 C s 189 4.298964 7 C px 184 -4.215674 7 C s Vector 154 Occ=0.000000D+00 E= 6.313873D-01 MO Center= -3.3D-01, 2.6D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.764628 10 C s 188 15.653492 7 C s 275 -14.477844 10 C s 184 12.713501 7 C s 97 -8.672856 4 C s 101 -6.686105 4 C s 358 -5.422120 13 C s 449 5.074540 16 F s 361 -4.411298 13 C pz 14 4.249248 1 F s Vector 155 Occ=0.000000D+00 E= 6.407449D-01 MO Center= 3.1D-01, -4.6D-01, 1.0D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.141258 13 C s 39 8.504243 2 C s 101 -6.001593 4 C s 354 -5.110080 13 C s 420 -4.759318 15 F s 99 -4.254058 4 C py 43 3.576410 2 C s 41 -3.344299 2 C py 275 3.034399 10 C s 274 2.982195 10 C pz Vector 156 Occ=0.000000D+00 E= 6.474087D-01 MO Center= 3.7D-01, -8.7D-02, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.461969 13 C s 97 11.584782 4 C s 101 -11.282271 4 C s 275 10.920858 10 C s 184 -9.884526 7 C s 274 -6.219305 10 C pz 362 -6.088754 13 C s 271 -5.935840 10 C s 185 -5.573269 7 C px 188 5.043837 7 C s Vector 157 Occ=0.000000D+00 E= 6.580658D-01 MO Center= 1.3D-02, -3.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.837410 7 C s 188 8.113898 7 C s 130 -4.120213 5 F s 189 -4.044556 7 C px 180 -3.863970 7 C s 246 -3.798780 9 F s 362 -3.778270 13 C s 72 3.741344 3 F s 361 -3.557407 13 C pz 449 3.382641 16 F s Vector 158 Occ=0.000000D+00 E= 6.717538D-01 MO Center= 4.5D-01, -2.3D-01, -7.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.888449 7 C s 188 -14.514539 7 C s 275 14.173878 10 C s 101 12.409303 4 C s 358 11.432727 13 C s 271 -8.656230 10 C s 43 -7.422757 2 C s 362 -6.353581 13 C s 246 -6.008347 9 F s 180 -5.503256 7 C s Vector 159 Occ=0.000000D+00 E= 6.762713D-01 MO Center= -3.7D-01, 4.2D-01, -5.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.585738 10 C s 39 15.135198 2 C s 97 -10.643763 4 C s 101 -10.135605 4 C s 14 -5.867835 1 F s 43 5.263224 2 C s 159 4.918768 6 F s 304 -4.707028 11 F s 267 -4.515951 10 C s 358 -3.969754 13 C s Vector 160 Occ=0.000000D+00 E= 6.888964D-01 MO Center= -2.0D-01, 4.4D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.149165 2 C s 101 14.386282 4 C s 275 13.557402 10 C s 358 13.196203 13 C s 362 -9.743818 13 C s 43 -7.834967 2 C s 184 7.634600 7 C s 72 -6.800234 3 F s 271 -6.006487 10 C s 35 -4.807088 2 C s Vector 161 Occ=0.000000D+00 E= 6.963806D-01 MO Center= 8.1D-02, -2.4D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.481060 7 C s 97 22.344743 4 C s 271 21.206683 10 C s 184 -11.743954 7 C s 101 -10.497624 4 C s 39 -9.297304 2 C s 358 -9.269411 13 C s 362 -8.529133 13 C s 304 -7.864523 11 F s 333 -7.562332 12 F s Vector 162 Occ=0.000000D+00 E= 7.132759D-01 MO Center= -1.2D-01, 1.3D-01, 8.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.159560 4 C s 358 -19.002009 13 C s 271 12.546194 10 C s 43 -12.114707 2 C s 275 -9.908339 10 C s 159 -5.861554 6 F s 97 5.679319 4 C s 420 5.493723 15 F s 103 5.170219 4 C py 354 4.522979 13 C s Vector 163 Occ=0.000000D+00 E= 7.294814D-01 MO Center= 3.0D-01, -1.1D-01, -9.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.392395 10 C s 97 14.466759 4 C s 271 -14.119662 10 C s 188 -10.438879 7 C s 362 -10.127259 13 C s 39 -7.220511 2 C s 333 5.942271 12 F s 184 5.048811 7 C s 217 -4.352653 8 F s 276 -3.915750 10 C px Vector 164 Occ=0.000000D+00 E= 7.519598D-01 MO Center= 3.9D-01, -2.3D-01, 6.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.407152 7 C s 275 -22.607457 10 C s 101 -13.057210 4 C s 39 10.028929 2 C s 184 -8.155316 7 C s 43 7.858911 2 C s 97 7.262165 4 C s 271 -6.983478 10 C s 360 5.531162 13 C py 391 5.147977 14 F s Vector 165 Occ=0.000000D+00 E= 7.703927D-01 MO Center= -1.7D-01, -1.5D-01, 4.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.987769 7 C s 39 -16.037521 2 C s 101 14.880268 4 C s 275 13.584222 10 C s 188 -12.723814 7 C s 358 -12.024732 13 C s 43 -7.481586 2 C s 362 -5.664903 13 C s 217 -5.449558 8 F s 180 -5.341865 7 C s Vector 166 Occ=0.000000D+00 E= 7.849904D-01 MO Center= -1.0D+00, 6.3D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.325103 13 C s 39 -12.685188 2 C s 275 -8.951911 10 C s 188 8.238052 7 C s 271 -7.160757 10 C s 184 6.804754 7 C s 14 6.263362 1 F s 97 5.691874 4 C s 362 4.799750 13 C s 130 -4.087292 5 F s Vector 167 Occ=0.000000D+00 E= 7.984326D-01 MO Center= -2.2D-01, 9.6D-02, -7.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.897364 4 C s 271 -23.438827 10 C s 358 21.147693 13 C s 39 -19.306195 2 C s 275 7.953251 10 C s 93 -5.519662 4 C s 184 -5.104632 7 C s 267 5.112167 10 C s 99 4.622304 4 C py 185 4.312624 7 C px Vector 168 Occ=0.000000D+00 E= 8.060607D-01 MO Center= 5.5D-01, -2.9D-02, 6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.762692 2 C s 184 6.845870 7 C s 275 5.579662 10 C s 449 5.054345 16 F s 97 -4.683667 4 C s 359 4.425451 13 C px 14 -4.316718 1 F s 188 -4.035427 7 C s 358 -3.967429 13 C s 35 -3.716406 2 C s Vector 169 Occ=0.000000D+00 E= 8.204876D-01 MO Center= -1.1D-01, -2.9D-01, -2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.919007 7 C s 271 -16.779579 10 C s 101 -11.603084 4 C s 97 -11.140478 4 C s 43 9.162970 2 C s 39 -8.556062 2 C s 180 -5.603928 7 C s 187 5.039022 7 C pz 159 4.796581 6 F s 304 4.111111 11 F s Vector 170 Occ=0.000000D+00 E= 8.905886D-01 MO Center= -3.3D-01, 1.3D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.566552 4 C s 275 -5.547355 10 C s 188 -4.498961 7 C s 185 -4.014241 7 C px 130 -3.297063 5 F s 189 3.217837 7 C px 98 -2.978334 4 C px 102 2.989566 4 C px 333 2.703729 12 F s 186 -2.495514 7 C py Vector 171 Occ=0.000000D+00 E= 9.211617D-01 MO Center= -3.0D-01, 1.1D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.808892 10 C s 97 10.959760 4 C s 186 7.465544 7 C py 39 -5.904577 2 C s 100 5.683675 4 C pz 130 -4.812242 5 F s 358 4.669872 13 C s 246 -4.583893 9 F s 273 -4.439480 10 C py 217 4.018290 8 F s Vector 172 Occ=0.000000D+00 E= 9.748909D-01 MO Center= -6.1D-01, 3.2D-01, -2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.447677 2 C s 271 8.055928 10 C s 40 4.643978 2 C px 275 3.953528 10 C s 333 -3.874925 12 F s 101 3.738907 4 C s 184 -3.422264 7 C s 273 3.374904 10 C py 98 -3.330487 4 C px 362 -3.167638 13 C s Vector 173 Occ=0.000000D+00 E= 9.814964D-01 MO Center= -5.0D-01, 2.4D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.159314 13 C s 275 5.059404 10 C s 188 -4.889872 7 C s 271 -4.210283 10 C s 362 -3.609594 13 C s 100 2.950557 4 C pz 304 2.938476 11 F s 187 -2.593474 7 C pz 360 -2.343031 13 C py 391 -2.092165 14 F s Vector 174 Occ=0.000000D+00 E= 9.961742D-01 MO Center= -8.2D-01, 2.9D-01, -6.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.026486 10 C s 362 -5.569649 13 C s 188 -5.048136 7 C s 101 4.380552 4 C s 100 4.133366 4 C pz 159 3.735896 6 F s 186 -3.557153 7 C py 187 -2.435481 7 C pz 42 -2.274378 2 C pz 97 2.148208 4 C s Vector 175 Occ=0.000000D+00 E= 1.022669D+00 MO Center= -1.1D-01, -4.8D-02, 3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.716470 2 C s 97 -8.470854 4 C s 358 -7.306955 13 C s 362 -5.604885 13 C s 275 4.546626 10 C s 184 4.445728 7 C s 188 4.418242 7 C s 272 -4.020820 10 C px 99 -3.975491 4 C py 271 3.950646 10 C s Vector 176 Occ=0.000000D+00 E= 1.028910D+00 MO Center= -1.8D-01, 2.1D-01, 8.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.831135 7 C s 184 6.290952 7 C s 101 -5.576716 4 C s 272 5.092838 10 C px 362 -4.404212 13 C s 185 -3.531293 7 C px 189 -3.311794 7 C px 304 -2.754935 11 F s 333 -2.662537 12 F s 42 2.569852 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059269D+00 MO Center= 2.8D-02, -2.3D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.224038 2 C s 101 -6.580175 4 C s 185 -4.710818 7 C px 186 -3.752678 7 C py 360 3.730027 13 C py 246 3.580589 9 F s 274 -3.482128 10 C pz 420 -3.356816 15 F s 97 -3.289557 4 C s 98 -2.962464 4 C px Vector 178 Occ=0.000000D+00 E= 1.081479D+00 MO Center= -8.2D-01, 3.8D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.491151 4 C s 188 -11.242022 7 C s 184 -6.986893 7 C s 97 5.277978 4 C s 43 -4.817345 2 C s 100 4.525874 4 C pz 39 -4.093934 2 C s 273 4.018338 10 C py 362 3.426626 13 C s 42 -3.260624 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113217D+00 MO Center= -4.9D-01, 1.1D-01, -3.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.002827 7 C s 271 -8.532259 10 C s 275 -6.295187 10 C s 358 4.792767 13 C s 188 4.710540 7 C s 272 3.791706 10 C px 449 -3.751777 16 F s 359 -3.693588 13 C px 100 3.369663 4 C pz 97 -2.707524 4 C s Vector 180 Occ=0.000000D+00 E= 1.134627D+00 MO Center= 5.5D-02, 7.4D-02, 9.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.540806 4 C s 97 8.942969 4 C s 275 -8.314750 10 C s 271 -6.827492 10 C s 39 -5.965690 2 C s 43 -5.746142 2 C s 186 -4.414743 7 C py 99 4.297143 4 C py 217 -3.502219 8 F s 360 3.320289 13 C py Vector 181 Occ=0.000000D+00 E= 1.145837D+00 MO Center= -5.6D-01, 1.4D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.399112 7 C pz 275 -4.045923 10 C s 42 -3.667330 2 C pz 72 -3.125373 3 F s 246 3.070919 9 F s 101 2.869167 4 C s 362 2.632931 13 C s 360 -2.451519 13 C py 188 -2.421636 7 C s 39 2.146834 2 C s Vector 182 Occ=0.000000D+00 E= 1.178887D+00 MO Center= -8.0D-01, 3.6D-01, -3.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.232076 7 C s 271 -7.393069 10 C s 358 4.783040 13 C s 14 3.646583 1 F s 272 3.485291 10 C px 275 -3.146140 10 C s 361 -3.153284 13 C pz 42 -2.854029 2 C pz 184 2.452639 7 C s 185 -2.260705 7 C px Vector 183 Occ=0.000000D+00 E= 1.189387D+00 MO Center= -4.6D-01, 2.5D-01, -1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.578495 10 C s 101 10.128959 4 C s 188 -9.845084 7 C s 184 -7.599524 7 C s 358 -6.006511 13 C s 361 4.393892 13 C pz 275 4.050179 10 C s 43 -3.819237 2 C s 97 3.602399 4 C s 42 -3.434966 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205303D+00 MO Center= -3.7D-01, 2.1D-01, -5.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.293007 7 C s 271 -4.768391 10 C s 97 -4.535402 4 C s 39 4.350640 2 C s 41 -3.685089 2 C py 188 3.625403 7 C s 358 2.783004 13 C s 187 2.686974 7 C pz 99 -2.401199 4 C py 43 -2.316610 2 C s Vector 185 Occ=0.000000D+00 E= 1.217479D+00 MO Center= -5.3D-01, 2.7D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.530512 10 C s 41 5.189467 2 C py 39 -4.219612 2 C s 98 -4.197457 4 C px 184 3.757665 7 C s 186 2.337145 7 C py 99 2.270700 4 C py 275 2.281672 10 C s 10 -2.222593 1 F s 358 2.225896 13 C s Vector 186 Occ=0.000000D+00 E= 1.246158D+00 MO Center= 5.3D-03, -1.3D-01, 2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.381305 13 C s 271 -6.686591 10 C s 39 5.817535 2 C s 361 -5.444605 13 C pz 274 -4.373998 10 C pz 43 3.795379 2 C s 184 3.724516 7 C s 101 -3.601845 4 C s 372 -2.748508 13 C dxx 99 -2.708626 4 C py Vector 187 Occ=0.000000D+00 E= 1.255634D+00 MO Center= 2.7D-01, 1.0D-01, 3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.193571 13 C s 449 -3.104652 16 F s 98 2.829063 4 C px 275 2.350414 10 C s 359 -2.166772 13 C px 39 2.115346 2 C s 271 -2.096767 10 C s 130 1.955955 5 F s 180 -1.947637 7 C s 185 1.932269 7 C px Vector 188 Occ=0.000000D+00 E= 1.258919D+00 MO Center= -1.7D-02, 7.2D-02, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.240251 4 C s 188 4.960688 7 C s 184 -4.344546 7 C s 39 -3.573389 2 C s 101 -3.230232 4 C s 333 -2.975285 12 F s 14 2.948353 1 F s 273 2.875198 10 C py 391 2.512548 14 F s 42 -2.316125 2 C pz Vector 189 Occ=0.000000D+00 E= 1.264531D+00 MO Center= 1.0D-01, 2.3D-01, -2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.354234 7 C s 271 -12.626402 10 C s 97 -8.482682 4 C s 267 4.643228 10 C s 101 4.065796 4 C s 180 -3.762544 7 C s 288 3.527421 10 C dyy 285 3.084001 10 C dxx 290 3.087559 10 C dzz 14 2.992488 1 F s Vector 190 Occ=0.000000D+00 E= 1.286103D+00 MO Center= -8.6D-02, -1.8D-01, -5.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.762564 2 C s 184 -3.713031 7 C s 188 -3.724820 7 C s 14 2.845364 1 F s 97 2.652279 4 C s 39 -2.579715 2 C s 159 -2.366746 6 F s 242 -2.155413 9 F s 72 -2.109258 3 F s 180 2.072564 7 C s Vector 191 Occ=0.000000D+00 E= 1.295814D+00 MO Center= 1.8D-01, -1.6D-01, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.253596 10 C s 101 5.217838 4 C s 97 -4.086147 4 C s 362 -3.685878 13 C s 188 -3.615808 7 C s 272 -2.564732 10 C px 304 2.375819 11 F s 72 -2.143117 3 F s 100 -1.742175 4 C pz 159 -1.717749 6 F s Vector 192 Occ=0.000000D+00 E= 1.299307D+00 MO Center= 5.2D-01, 1.0D-01, 4.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.709939 10 C s 43 -6.608360 2 C s 101 6.240644 4 C s 362 -5.360240 13 C s 420 3.035612 15 F s 103 2.495085 4 C py 184 -2.435903 7 C s 273 -2.137404 10 C py 188 -2.103470 7 C s 333 2.052352 12 F s Vector 193 Occ=0.000000D+00 E= 1.310173D+00 MO Center= 1.2D-01, -3.4D-01, 9.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.770168 7 C s 101 -3.116909 4 C s 97 -2.895366 4 C s 271 -2.724497 10 C s 391 -2.537398 14 F s 43 2.471003 2 C s 72 -2.246512 3 F s 449 2.246308 16 F s 387 2.001880 14 F s 198 -1.702546 7 C dxx Vector 194 Occ=0.000000D+00 E= 1.314961D+00 MO Center= 3.9D-01, -6.8D-01, 6.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.762349 10 C s 362 -6.910578 13 C s 358 3.936650 13 C s 271 -3.477563 10 C s 43 -3.341147 2 C s 246 -2.919920 9 F s 101 2.698788 4 C s 185 2.221673 7 C px 184 -2.191074 7 C s 203 2.128724 7 C dzz Vector 195 Occ=0.000000D+00 E= 1.322274D+00 MO Center= -1.2D-01, -6.1D-02, -7.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.476928 4 C px 329 -3.248740 12 F s 274 3.091524 10 C pz 185 2.954085 7 C px 271 2.568083 10 C s 184 -2.512290 7 C s 43 2.422836 2 C s 101 -2.398905 4 C s 126 2.246010 5 F s 358 -2.097299 13 C s Vector 196 Occ=0.000000D+00 E= 1.323949D+00 MO Center= -1.9D-01, 2.5D-01, -2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.637251 7 C s 184 -5.632080 7 C s 271 -5.312204 10 C s 362 -3.867076 13 C s 97 2.991462 4 C s 68 2.839083 3 F s 185 2.805629 7 C px 98 2.653029 4 C px 358 2.309756 13 C s 217 -2.099815 8 F s Vector 197 Occ=0.000000D+00 E= 1.334855D+00 MO Center= 4.0D-02, 1.8D-01, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.692132 2 C s 101 -7.548714 4 C s 188 -6.746755 7 C s 184 5.107619 7 C s 39 -4.725654 2 C s 275 3.342097 10 C s 97 -3.050624 4 C s 159 2.853437 6 F s 358 -2.652372 13 C s 416 -2.392179 15 F s Vector 198 Occ=0.000000D+00 E= 1.339907D+00 MO Center= 2.9D-02, 3.6D-02, 9.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.106317 4 C s 184 9.142589 7 C s 97 -7.598484 4 C s 358 -5.810581 13 C s 188 -5.184148 7 C s 43 -4.355421 2 C s 39 2.381123 2 C s 93 2.242148 4 C s 180 -2.173905 7 C s 449 2.075443 16 F s Vector 199 Occ=0.000000D+00 E= 1.343380D+00 MO Center= -1.8D-02, 8.3D-02, 4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.414996 13 C s 97 7.719428 4 C s 101 7.374997 4 C s 43 -6.276778 2 C s 275 -5.731646 10 C s 188 -5.281041 7 C s 39 -5.224184 2 C s 271 -4.036630 10 C s 278 -3.677252 10 C pz 449 -3.606384 16 F s Vector 200 Occ=0.000000D+00 E= 1.350391D+00 MO Center= -6.4D-01, 2.1D-02, -2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.953312 10 C s 101 6.197131 4 C s 275 -5.585947 10 C s 97 -4.925926 4 C s 267 -2.473318 10 C s 68 2.017251 3 F s 288 -1.944896 10 C dyy 242 1.869551 9 F s 159 -1.827566 6 F s 285 -1.817443 10 C dxx Vector 201 Occ=0.000000D+00 E= 1.355601D+00 MO Center= 2.1D-01, -2.5D-02, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.208007 7 C s 184 -6.960550 7 C s 271 6.785999 10 C s 362 -4.976052 13 C s 275 -4.501779 10 C s 278 3.545802 10 C pz 187 -3.016601 7 C pz 274 -2.905652 10 C pz 246 -2.417020 9 F s 391 2.355601 14 F s Vector 202 Occ=0.000000D+00 E= 1.359749D+00 MO Center= -6.1D-02, -3.2D-01, -1.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.214921 7 C s 39 4.202351 2 C s 275 -3.689884 10 C s 271 3.527866 10 C s 362 -3.416900 13 C s 191 3.061966 7 C pz 213 3.005302 8 F s 445 -2.919294 16 F s 358 2.750173 13 C s 217 -2.660955 8 F s Vector 203 Occ=0.000000D+00 E= 1.363939D+00 MO Center= -3.2D-02, 9.6D-02, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.382051 2 C s 275 11.135632 10 C s 101 -10.733187 4 C s 362 -10.751576 13 C s 103 -4.116063 4 C py 278 3.187970 10 C pz 391 3.067331 14 F s 184 2.838069 7 C s 274 2.843845 10 C pz 188 -2.817576 7 C s Vector 204 Occ=0.000000D+00 E= 1.374375D+00 MO Center= -2.6D-01, 2.5D-02, -2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.401799 4 C s 275 12.706305 10 C s 188 -11.217656 7 C s 43 -8.381248 2 C s 362 -6.255979 13 C s 97 -5.422951 4 C s 271 -3.867820 10 C s 184 3.202529 7 C s 126 -2.830093 5 F s 10 2.395100 1 F s Vector 205 Occ=0.000000D+00 E= 1.378585D+00 MO Center= 4.5D-01, -9.8D-02, 5.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.813078 10 C s 101 -12.998227 4 C s 189 -4.975344 7 C px 97 4.262662 4 C s 102 -3.401259 4 C px 271 -3.229630 10 C s 191 -2.854155 7 C pz 276 -2.401310 10 C px 184 2.376247 7 C s 278 -2.093170 10 C pz Vector 206 Occ=0.000000D+00 E= 1.386922D+00 MO Center= 1.6D-01, -2.0D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.367764 2 C s 101 -5.482415 4 C s 358 -4.649213 13 C s 362 -4.270666 13 C s 300 2.890891 11 F s 275 2.709307 10 C s 387 2.469082 14 F s 103 -2.239504 4 C py 272 -2.238915 10 C px 42 2.120972 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387687D+00 MO Center= 3.3D-01, 2.4D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.214673 4 C s 43 -4.989696 2 C s 184 4.058939 7 C s 275 -3.577680 10 C s 39 -3.441638 2 C s 189 3.426766 7 C px 271 -3.353662 10 C s 358 3.023736 13 C s 304 2.492663 11 F s 362 -2.419292 13 C s Vector 208 Occ=0.000000D+00 E= 1.391934D+00 MO Center= -8.8D-02, 5.1D-01, -7.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.584662 7 C s 275 -14.265869 10 C s 362 7.353009 13 C s 101 -7.104825 4 C s 39 -5.557272 2 C s 43 -3.762734 2 C s 102 -3.541315 4 C px 300 -3.178847 11 F s 97 2.738857 4 C s 72 2.420495 3 F s Vector 209 Occ=0.000000D+00 E= 1.395537D+00 MO Center= 1.2D-01, -2.1D-01, 9.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.473100 7 C s 275 -10.280398 10 C s 101 -8.844916 4 C s 358 -5.971372 13 C s 184 5.327355 7 C s 271 4.578661 10 C s 274 3.611877 10 C pz 102 -3.245473 4 C px 217 -2.477141 8 F s 278 2.463353 10 C pz Vector 210 Occ=0.000000D+00 E= 1.409735D+00 MO Center= -1.7D-01, 5.4D-01, -7.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.064192 4 C s 275 -8.878995 10 C s 184 -5.548254 7 C s 271 5.082004 10 C s 188 -4.676057 7 C s 189 4.690408 7 C px 43 -4.573398 2 C s 358 -3.842476 13 C s 102 3.526003 4 C px 159 -2.817319 6 F s Vector 211 Occ=0.000000D+00 E= 1.412971D+00 MO Center= -3.5D-01, 8.0D-01, 2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.861746 4 C s 275 -8.428400 10 C s 39 -6.523135 2 C s 362 5.179453 13 C s 188 -5.136256 7 C s 416 3.911798 15 F s 10 3.428725 1 F s 189 2.941469 7 C px 14 -2.870786 1 F s 159 -2.537922 6 F s Vector 212 Occ=0.000000D+00 E= 1.420919D+00 MO Center= 6.1D-01, -2.8D-01, 6.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.878277 10 C s 188 -11.674181 7 C s 362 -8.371447 13 C s 101 -3.927135 4 C s 97 3.830978 4 C s 191 -3.779085 7 C pz 277 -3.018205 10 C py 358 2.710025 13 C s 365 2.178708 13 C pz 276 -2.028545 10 C px Vector 213 Occ=0.000000D+00 E= 1.426342D+00 MO Center= -1.5D-01, -7.1D-02, -5.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.452668 7 C s 275 -14.883563 10 C s 101 -12.063705 4 C s 278 6.322950 10 C pz 190 4.360397 7 C py 43 4.077299 2 C s 358 3.932354 13 C s 271 -3.581204 10 C s 191 3.448262 7 C pz 362 -2.968740 13 C s Vector 214 Occ=0.000000D+00 E= 1.430650D+00 MO Center= -1.2D-01, -2.5D-01, 6.9D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.678233 7 C s 275 -18.405694 10 C s 101 -9.223797 4 C s 362 8.071470 13 C s 271 3.705857 10 C s 213 3.498022 8 F s 358 -3.443510 13 C s 97 -3.307285 4 C s 102 -3.245941 4 C px 191 3.168331 7 C pz Vector 215 Occ=0.000000D+00 E= 1.436640D+00 MO Center= 2.5D-01, -1.6D-01, -3.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.827332 7 C s 101 -18.099265 4 C s 275 -9.034241 10 C s 43 7.107384 2 C s 97 5.288658 4 C s 358 -5.270721 13 C s 271 -4.001188 10 C s 361 -2.802682 13 C pz 191 2.566607 7 C pz 246 -2.464748 9 F s Vector 216 Occ=0.000000D+00 E= 1.439869D+00 MO Center= -3.5D-01, -1.1D-02, 1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.589206 7 C s 43 -7.712063 2 C s 184 -5.553349 7 C s 39 -4.954912 2 C s 189 -4.096907 7 C px 103 3.725260 4 C py 102 -3.530703 4 C px 101 -3.262217 4 C s 360 -3.236869 13 C py 387 -2.842006 14 F s Vector 217 Occ=0.000000D+00 E= 1.458295D+00 MO Center= -1.9D-01, 2.4D-01, 4.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.067526 4 C s 188 -9.654048 7 C s 39 -7.788961 2 C s 271 -4.580923 10 C s 275 3.798881 10 C s 362 -3.812734 13 C s 97 3.496510 4 C s 72 3.080540 3 F s 387 -2.858440 14 F s 333 2.553900 12 F s Vector 218 Occ=0.000000D+00 E= 1.464141D+00 MO Center= 2.0D-01, 4.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.578639 7 C s 101 -11.059840 4 C s 362 -5.727935 13 C s 97 -4.925494 4 C s 275 4.579194 10 C s 102 -3.474581 4 C px 189 -3.348151 7 C px 271 -3.248404 10 C s 39 3.134784 2 C s 445 -2.425738 16 F s Vector 219 Occ=0.000000D+00 E= 1.468955D+00 MO Center= 1.5D-01, -4.5D-03, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -10.710011 13 C s 101 10.054041 4 C s 43 -7.414210 2 C s 271 -7.367898 10 C s 275 6.408840 10 C s 278 4.178469 10 C pz 130 -4.131693 5 F s 184 -3.872089 7 C s 126 3.694354 5 F s 361 -3.654400 13 C pz Vector 220 Occ=0.000000D+00 E= 1.479281D+00 MO Center= -1.6D-01, 1.7D-01, 6.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.782751 10 C s 362 -8.024068 13 C s 184 -6.233788 7 C s 101 5.700509 4 C s 358 4.866456 13 C s 97 4.614284 4 C s 130 -4.018036 5 F s 159 -3.458653 6 F s 333 -2.915609 12 F s 329 2.617162 12 F s Vector 221 Occ=0.000000D+00 E= 1.484479D+00 MO Center= -2.8D-01, -1.0D-01, -4.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.039357 10 C s 271 4.330326 10 C s 97 -3.226525 4 C s 188 -3.040435 7 C s 43 -2.898048 2 C s 189 -2.716888 7 C px 246 2.691510 9 F s 101 2.669885 4 C s 387 2.634010 14 F s 191 -2.585228 7 C pz Vector 222 Occ=0.000000D+00 E= 1.495971D+00 MO Center= -4.4D-01, -5.0D-02, -3.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.863099 2 C s 101 -9.140502 4 C s 97 5.932821 4 C s 39 5.513272 2 C s 271 -4.513068 10 C s 358 -3.190324 13 C s 467 -3.119762 17 H s 68 2.715711 3 F s 72 -2.680870 3 F s 56 -2.445491 2 C dyy Vector 223 Occ=0.000000D+00 E= 1.501525D+00 MO Center= 3.0D-01, 2.5D-02, -3.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.571710 10 C s 101 -12.709379 4 C s 362 -10.589499 13 C s 39 5.413639 2 C s 304 -5.035604 11 F s 185 4.842920 7 C px 184 -4.621841 7 C s 276 -4.385014 10 C px 333 -4.293312 12 F s 98 3.784365 4 C px Vector 224 Occ=0.000000D+00 E= 1.510825D+00 MO Center= 2.9D-01, -1.4D-01, 5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.531574 13 C s 39 5.414768 2 C s 391 -4.556941 14 F s 354 -3.723520 13 C s 359 3.428695 13 C px 184 3.235005 7 C s 188 3.085606 7 C s 372 -3.087504 13 C dxx 445 3.100876 16 F s 101 2.964510 4 C s Vector 225 Occ=0.000000D+00 E= 1.516223D+00 MO Center= -8.2D-01, -1.3D-01, -4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.124622 4 C s 43 -9.689621 2 C s 39 7.126338 2 C s 358 7.001865 13 C s 130 -4.249959 5 F s 362 -3.796780 13 C s 217 -3.769512 8 F s 72 -3.617458 3 F s 103 3.198358 4 C py 449 -3.030532 16 F s Vector 226 Occ=0.000000D+00 E= 1.538908D+00 MO Center= 1.4D-01, -9.7D-02, 3.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.268924 10 C s 271 8.071868 10 C s 101 -7.606458 4 C s 362 -6.471696 13 C s 97 -4.715928 4 C s 188 -4.113201 7 C s 189 -3.726726 7 C px 387 3.016963 14 F s 185 -2.946676 7 C px 130 2.798157 5 F s Vector 227 Occ=0.000000D+00 E= 1.540474D+00 MO Center= -1.9D-01, 2.5D-01, -3.2D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.361991 4 C s 43 -14.669634 2 C s 188 -14.740751 7 C s 275 13.449132 10 C s 362 -8.388451 13 C s 358 -7.561274 13 C s 97 -6.353646 4 C s 130 -5.297682 5 F s 333 -5.274111 12 F s 184 5.072419 7 C s Vector 228 Occ=0.000000D+00 E= 1.546331D+00 MO Center= -2.4D-01, 2.6D-01, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.443358 10 C s 188 -11.051426 7 C s 362 -9.308905 13 C s 358 8.651273 13 C s 271 -7.377900 10 C s 184 7.085748 7 C s 39 -4.762998 2 C s 101 4.197511 4 C s 333 -3.772042 12 F s 276 -3.650878 10 C px Vector 229 Occ=0.000000D+00 E= 1.558103D+00 MO Center= 3.7D-01, -6.8D-02, -3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.869467 7 C s 362 -5.362734 13 C s 43 -5.028356 2 C s 271 -4.315436 10 C s 184 -4.252219 7 C s 97 -3.741442 4 C s 275 3.072483 10 C s 217 -2.791979 8 F s 290 2.418553 10 C dzz 40 2.212251 2 C px Vector 230 Occ=0.000000D+00 E= 1.580478D+00 MO Center= -3.7D-01, -5.1D-02, -9.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.803154 13 C s 101 11.000160 4 C s 39 9.052409 2 C s 271 -7.778757 10 C s 97 7.138170 4 C s 188 -5.245543 7 C s 184 3.814749 7 C s 14 -3.699097 1 F s 354 3.695112 13 C s 275 -3.673360 10 C s Vector 231 Occ=0.000000D+00 E= 1.582969D+00 MO Center= -3.4D-01, 2.0D-01, -4.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.388475 4 C s 39 -13.098020 2 C s 43 -12.286433 2 C s 275 -7.399387 10 C s 188 -4.586925 7 C s 362 3.912847 13 C s 333 3.590912 12 F s 103 3.564999 4 C py 246 -3.500408 9 F s 35 3.256501 2 C s Vector 232 Occ=0.000000D+00 E= 1.587683D+00 MO Center= 4.9D-01, -3.8D-01, -4.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.400665 7 C s 362 -9.686825 13 C s 184 7.571319 7 C s 275 6.914879 10 C s 217 -6.684502 8 F s 246 -6.508161 9 F s 101 -6.147428 4 C s 271 5.657982 10 C s 333 -5.304816 12 F s 278 4.007124 10 C pz Vector 233 Occ=0.000000D+00 E= 1.609860D+00 MO Center= 8.5D-02, -1.2D-01, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.483947 10 C s 97 -8.145530 4 C s 275 -7.069343 10 C s 184 -6.977414 7 C s 43 -5.651792 2 C s 362 4.970314 13 C s 358 4.782696 13 C s 101 4.044953 4 C s 188 3.643844 7 C s 217 3.427005 8 F s Vector 234 Occ=0.000000D+00 E= 1.616915D+00 MO Center= -2.1D-01, 1.1D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.003459 10 C s 97 14.253890 4 C s 101 11.607838 4 C s 358 -11.065166 13 C s 275 -10.632195 10 C s 43 -5.804177 2 C s 333 4.795253 12 F s 184 4.413085 7 C s 39 -4.377285 2 C s 267 4.204083 10 C s Vector 235 Occ=0.000000D+00 E= 1.624585D+00 MO Center= -5.5D-02, -3.8D-01, -7.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.608787 7 C s 97 -10.354625 4 C s 101 9.789479 4 C s 39 -8.652587 2 C s 275 7.781372 10 C s 43 -7.076739 2 C s 180 -7.077231 7 C s 246 -6.211697 9 F s 188 -5.368563 7 C s 198 -5.367951 7 C dxx Vector 236 Occ=0.000000D+00 E= 1.641562D+00 MO Center= 6.0D-01, 1.0D-01, 8.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.489291 13 C s 271 -12.800610 10 C s 97 10.611656 4 C s 275 -8.398273 10 C s 101 6.952706 4 C s 43 -5.923268 2 C s 362 4.795401 13 C s 354 -4.647537 13 C s 39 4.313835 2 C s 188 4.105394 7 C s Vector 237 Occ=0.000000D+00 E= 1.662005D+00 MO Center= 2.7D-01, 9.2D-02, -1.9D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.982435 7 C s 188 14.759487 7 C s 101 -12.477452 4 C s 358 -11.444422 13 C s 97 -8.642159 4 C s 275 -7.961714 10 C s 39 -6.576402 2 C s 180 -5.470414 7 C s 43 5.371746 2 C s 203 -4.310309 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.671196D+00 MO Center= 2.1D-02, -2.8D-01, -5.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.332444 7 C s 271 -9.438316 10 C s 275 -9.401614 10 C s 362 5.936830 13 C s 97 -5.604893 4 C s 358 -5.547347 13 C s 188 5.165359 7 C s 39 -4.666828 2 C s 99 3.755692 4 C py 180 -3.302204 7 C s Vector 239 Occ=0.000000D+00 E= 1.694034D+00 MO Center= 7.2D-02, 1.2D-02, 1.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.712556 4 C s 271 22.853997 10 C s 39 -16.340428 2 C s 358 -15.686300 13 C s 101 9.469273 4 C s 43 -6.749803 2 C s 93 -5.913745 4 C s 267 -5.758480 10 C s 304 -5.343739 11 F s 159 -5.188172 6 F s Vector 240 Occ=0.000000D+00 E= 1.708173D+00 MO Center= -3.1D-01, 5.6D-02, -7.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.142101 2 C s 358 -15.676799 13 C s 271 11.861940 10 C s 184 -7.798462 7 C s 186 -4.954635 7 C py 275 4.841265 10 C s 99 -4.622693 4 C py 40 4.318431 2 C px 188 -4.181651 7 C s 97 -4.068550 4 C s Vector 241 Occ=0.000000D+00 E= 1.748725D+00 MO Center= -9.8D-02, 7.1D-02, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.945114 2 C s 97 -19.909192 4 C s 271 15.095680 10 C s 358 -9.177172 13 C s 275 -8.143468 10 C s 101 7.979042 4 C s 35 -6.230713 2 C s 93 5.219415 4 C s 53 -4.664985 2 C dxx 329 -3.899033 12 F s Vector 242 Occ=0.000000D+00 E= 1.770169D+00 MO Center= 4.6D-02, -7.1D-02, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.147184 7 C s 271 -15.077838 10 C s 358 11.108303 13 C s 188 -10.544726 7 C s 97 -10.249608 4 C s 180 -5.666463 7 C s 275 5.645333 10 C s 267 4.055343 10 C s 198 -3.944691 7 C dxx 203 -3.689868 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792632D+00 MO Center= -1.6D-01, 1.4D-01, -3.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.188920 4 C s 275 -4.110471 10 C s 242 -3.844008 9 F s 329 -2.929713 12 F s 159 -2.765328 6 F s 100 -2.654613 4 C pz 304 2.626256 11 F s 68 -2.298876 3 F s 387 2.299010 14 F s 187 -2.284039 7 C pz Vector 244 Occ=0.000000D+00 E= 1.833602D+00 MO Center= -4.4D-01, 7.8D-02, 2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.925154 2 C s 271 6.528232 10 C s 97 4.566413 4 C s 184 4.366872 7 C s 358 3.587090 13 C s 126 -3.212240 5 F s 213 -2.928970 8 F s 10 -2.836128 1 F s 445 -2.843483 16 F s 387 -2.683091 14 F s Vector 245 Occ=0.000000D+00 E= 1.958467D+00 MO Center= 1.3D-02, -2.1D-01, 4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.713884 7 C s 97 -4.953384 4 C s 275 -4.821594 10 C s 39 3.664936 2 C s 101 -3.352610 4 C s 358 -2.453300 13 C s 449 1.544117 16 F s 184 1.403069 7 C s 304 1.149428 11 F s 276 1.138647 10 C px Vector 246 Occ=0.000000D+00 E= 1.976480D+00 MO Center= 5.6D-01, -4.5D-01, 1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.149548 4 C s 39 -3.957431 2 C s 184 -3.397848 7 C s 275 2.905195 10 C s 271 2.379513 10 C s 362 -2.046378 13 C s 43 -1.618235 2 C s 188 1.360477 7 C s 185 1.315634 7 C px 93 -1.024520 4 C s Vector 247 Occ=0.000000D+00 E= 1.991489D+00 MO Center= 3.0D-01, 7.7D-02, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.684677 2 C s 97 -2.851043 4 C s 188 -2.674526 7 C s 358 2.305280 13 C s 43 1.899957 2 C s 189 1.494966 7 C px 40 1.311991 2 C px 35 -1.153033 2 C s 14 -1.048603 1 F s 246 1.023639 9 F s Vector 248 Occ=0.000000D+00 E= 2.002644D+00 MO Center= 9.6D-02, 6.8D-02, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.862426 2 C s 271 2.657384 10 C s 184 -2.430228 7 C s 358 -2.399516 13 C s 188 -2.310418 7 C s 275 2.018389 10 C s 362 -1.687020 13 C s 100 1.536737 4 C pz 273 -1.510053 10 C py 14 -1.492041 1 F s Vector 249 Occ=0.000000D+00 E= 2.013269D+00 MO Center= 6.7D-02, -8.1D-02, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.973989 10 C s 97 3.912602 4 C s 101 -3.346556 4 C s 188 3.288872 7 C s 43 2.215272 2 C s 39 -2.070684 2 C s 126 -1.603579 5 F s 271 1.474632 10 C s 100 1.286448 4 C pz 184 -1.182844 7 C s Vector 250 Occ=0.000000D+00 E= 2.030086D+00 MO Center= -1.7D-01, -8.9D-02, -5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.819498 4 C s 39 -3.147221 2 C s 187 -2.096074 7 C pz 188 -1.820535 7 C s 101 1.593112 4 C s 274 -1.379825 10 C pz 93 -1.212631 4 C s 185 -1.155186 7 C px 98 -1.106981 4 C px 272 -1.063387 10 C px Vector 251 Occ=0.000000D+00 E= 2.037862D+00 MO Center= 4.4D-01, -4.2D-02, 8.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.669973 4 C s 39 -3.435190 2 C s 184 -3.117227 7 C s 188 -2.807075 7 C s 358 -2.632118 13 C s 43 -2.473567 2 C s 97 2.411925 4 C s 360 1.816161 13 C py 273 -1.589190 10 C py 391 1.551668 14 F s Vector 252 Occ=0.000000D+00 E= 2.043853D+00 MO Center= 8.9D-01, -3.6D-01, 1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.410799 7 C s 39 -2.872784 2 C s 275 2.603100 10 C s 362 -2.609274 13 C s 97 -2.455902 4 C s 300 1.976776 11 F s 329 1.905104 12 F s 272 -1.808834 10 C px 359 1.780913 13 C px 101 -1.576826 4 C s Vector 253 Occ=0.000000D+00 E= 2.054685D+00 MO Center= -1.3D-01, 7.2D-02, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.393341 7 C s 362 -3.651822 13 C s 39 3.214779 2 C s 43 -2.920367 2 C s 275 2.597867 10 C s 271 2.083324 10 C s 333 -1.859068 12 F s 358 1.676953 13 C s 217 -1.667240 8 F s 213 1.489491 8 F s Vector 254 Occ=0.000000D+00 E= 2.065885D+00 MO Center= 3.1D-01, -2.0D-01, -4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.989008 4 C s 97 4.265386 4 C s 275 -3.786661 10 C s 358 3.269104 13 C s 271 -2.752547 10 C s 43 -2.580108 2 C s 188 2.022632 7 C s 191 1.554920 7 C pz 130 -1.484905 5 F s 93 -1.339960 4 C s Vector 255 Occ=0.000000D+00 E= 2.070646D+00 MO Center= -4.4D-01, -3.6D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.572861 2 C s 358 4.178301 13 C s 101 3.772490 4 C s 362 -3.768158 13 C s 97 -3.215250 4 C s 275 2.821591 10 C s 184 -2.633738 7 C s 274 -2.082738 10 C pz 188 -1.721479 7 C s 35 -1.446837 2 C s Vector 256 Occ=0.000000D+00 E= 2.085851D+00 MO Center= 2.8D-01, 3.7D-01, 6.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.920651 2 C s 97 -3.899721 4 C s 101 -3.116307 4 C s 358 -2.629642 13 C s 271 2.241780 10 C s 14 -2.037531 1 F s 188 -1.742790 7 C s 159 1.606192 6 F s 99 1.533020 4 C py 242 1.526922 9 F s Vector 257 Occ=0.000000D+00 E= 2.091223D+00 MO Center= 3.2D-01, -3.6D-01, 6.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.460713 7 C s 39 5.896576 2 C s 184 -4.848200 7 C s 358 2.432490 13 C s 362 2.127200 13 C s 35 -1.851567 2 C s 246 1.596935 9 F s 278 -1.427911 10 C pz 126 1.337097 5 F s 53 -1.289948 2 C dxx Vector 258 Occ=0.000000D+00 E= 2.101839D+00 MO Center= 2.2D-01, 1.8D-01, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.931396 10 C s 97 4.322219 4 C s 101 -2.607342 4 C s 271 -2.414911 10 C s 358 2.375131 13 C s 189 -2.120716 7 C px 362 -2.018743 13 C s 185 1.868238 7 C px 213 -1.769063 8 F s 304 -1.520492 11 F s Vector 259 Occ=0.000000D+00 E= 2.114473D+00 MO Center= -2.7D-03, -9.2D-02, 6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.904913 7 C s 101 -5.933472 4 C s 271 -3.416940 10 C s 97 -3.199208 4 C s 275 -2.923285 10 C s 102 -1.596771 4 C px 99 -1.412558 4 C py 213 1.305578 8 F s 274 -1.224937 10 C pz 130 1.132454 5 F s Vector 260 Occ=0.000000D+00 E= 2.117735D+00 MO Center= -2.6D-01, -1.6D-02, 7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.670172 10 C s 39 -4.844919 2 C s 184 4.436002 7 C s 275 3.464585 10 C s 188 -3.074506 7 C s 101 2.284952 4 C s 98 -1.917573 4 C px 97 -1.813858 4 C s 333 -1.732834 12 F s 99 1.691473 4 C py Vector 261 Occ=0.000000D+00 E= 2.133561D+00 MO Center= -5.8D-01, -1.2D-01, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.755413 4 C s 184 -5.639530 7 C s 275 2.338492 10 C s 101 -1.838953 4 C s 93 -1.636898 4 C s 39 1.527772 2 C s 300 -1.527728 11 F s 100 1.343877 4 C pz 271 1.289131 10 C s 180 1.240014 7 C s Vector 262 Occ=0.000000D+00 E= 2.149401D+00 MO Center= 3.5D-01, 3.2D-01, 2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.824918 13 C s 184 -5.783464 7 C s 97 -4.267510 4 C s 275 -2.660638 10 C s 274 -2.634678 10 C pz 354 -2.597644 13 C s 185 -2.472658 7 C px 362 2.189966 13 C s 217 1.703089 8 F s 375 -1.695429 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.179887D+00 MO Center= -6.6D-01, 3.8D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.477579 7 C s 97 -4.809879 4 C s 358 4.553698 13 C s 271 -4.078437 10 C s 188 3.274300 7 C s 246 -1.680147 9 F s 361 -1.608622 13 C pz 274 -1.592039 10 C pz 98 -1.549299 4 C px 329 1.411044 12 F s Vector 264 Occ=0.000000D+00 E= 2.201774D+00 MO Center= 4.2D-01, -4.7D-02, -1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.187563 10 C s 39 4.272204 2 C s 97 -4.227626 4 C s 358 -3.453143 13 C s 186 -2.990748 7 C py 333 -2.916635 12 F s 267 -2.893280 10 C s 273 2.311791 10 C py 329 -2.158975 12 F s 184 -2.061175 7 C s Vector 265 Occ=0.000000D+00 E= 2.219947D+00 MO Center= -7.0D-01, 4.6D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.241385 4 C s 39 -4.442947 2 C s 188 3.956204 7 C s 101 3.454630 4 C s 43 -3.209201 2 C s 362 -3.043698 13 C s 93 -2.076448 4 C s 130 -1.959261 5 F s 217 -1.771668 8 F s 35 1.746794 2 C s Vector 266 Occ=0.000000D+00 E= 2.237160D+00 MO Center= -3.2D-01, 5.8D-01, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.366913 10 C s 184 -4.392431 7 C s 39 -3.595774 2 C s 304 -2.169455 11 F s 275 2.034007 10 C s 101 2.009222 4 C s 42 -1.671751 2 C pz 273 -1.466310 10 C py 97 1.448872 4 C s 267 -1.423623 10 C s Vector 267 Occ=0.000000D+00 E= 2.280303D+00 MO Center= -1.0D-01, -4.2D-01, 2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.740916 7 C s 358 -5.866195 13 C s 101 4.794643 4 C s 180 -3.439188 7 C s 217 -2.612475 8 F s 213 -2.568477 8 F s 97 -2.294600 4 C s 186 -2.304035 7 C py 198 -2.276862 7 C dxx 203 -2.104818 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.287652D+00 MO Center= 3.0D-01, -3.2D-01, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.197141 10 C s 184 -7.319717 7 C s 358 -4.718571 13 C s 275 -4.599983 10 C s 188 3.430295 7 C s 187 -3.205929 7 C pz 97 -2.795785 4 C s 43 -2.677535 2 C s 267 -2.672116 10 C s 101 2.030509 4 C s Vector 269 Occ=0.000000D+00 E= 2.315331D+00 MO Center= 2.3D-01, 5.9D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.843741 10 C s 275 3.897734 10 C s 184 3.543121 7 C s 358 3.353131 13 C s 39 -2.838625 2 C s 242 -2.817055 9 F s 188 2.547215 7 C s 187 -2.353824 7 C pz 246 -2.187846 9 F s 362 -2.085967 13 C s Vector 270 Occ=0.000000D+00 E= 2.325893D+00 MO Center= -1.8D-01, -1.3D-02, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.165924 7 C s 358 3.781164 13 C s 39 -3.384029 2 C s 272 2.837207 10 C px 97 -2.587528 4 C s 100 2.488726 4 C pz 304 -2.003203 11 F s 159 1.694612 6 F s 273 -1.560156 10 C py 300 -1.519318 11 F s Vector 271 Occ=0.000000D+00 E= 2.340153D+00 MO Center= 6.5D-02, 2.6D-01, -5.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.602118 4 C s 184 -11.440617 7 C s 188 7.060988 7 C s 275 -4.773210 10 C s 101 -4.379531 4 C s 93 -3.256586 4 C s 180 2.785269 7 C s 186 -2.281157 7 C py 39 2.158333 2 C s 358 -2.074189 13 C s Vector 272 Occ=0.000000D+00 E= 2.379372D+00 MO Center= 3.2D-01, -4.1D-01, 6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.763680 10 C s 184 5.356215 7 C s 97 -3.989693 4 C s 358 -2.456830 13 C s 100 -2.237612 4 C pz 101 -2.217320 4 C s 267 -2.062386 10 C s 359 1.814155 13 C px 126 1.648378 5 F s 43 1.589996 2 C s Vector 273 Occ=0.000000D+00 E= 2.410912D+00 MO Center= -9.4D-02, 1.9D-01, 1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.987564 7 C s 101 -1.913142 4 C s 275 -1.466122 10 C s 271 1.298460 10 C s 290 -1.008761 10 C dzz 329 -0.960919 12 F s 100 -0.944003 4 C pz 41 -0.905370 2 C py 97 0.873189 4 C s 99 -0.807415 4 C py Vector 274 Occ=0.000000D+00 E= 2.429564D+00 MO Center= 1.1D-01, 6.9D-02, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.021693 10 C s 358 -5.240918 13 C s 184 -4.609622 7 C s 275 -2.411276 10 C s 272 -2.320320 10 C px 361 2.078885 13 C pz 186 -1.753664 7 C py 329 -1.555278 12 F s 188 1.377271 7 C s 267 -1.347738 10 C s Vector 275 Occ=0.000000D+00 E= 2.440997D+00 MO Center= -3.5D-01, -2.3D-01, -7.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.633982 4 C s 184 3.408404 7 C s 271 2.544906 10 C s 43 -1.888772 2 C s 159 -1.843916 6 F s 101 1.569078 4 C s 275 1.403130 10 C s 213 -1.371124 8 F s 155 -1.337697 6 F s 246 -1.269852 9 F s Vector 276 Occ=0.000000D+00 E= 2.459262D+00 MO Center= -7.9D-01, 4.0D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.174331 10 C s 97 -3.029260 4 C s 188 1.936134 7 C s 187 -1.833594 7 C pz 184 -1.669714 7 C s 273 -1.451800 10 C py 39 -1.444046 2 C s 185 -1.447453 7 C px 267 -1.107124 10 C s 113 -1.053556 4 C dxz Vector 277 Occ=0.000000D+00 E= 2.502283D+00 MO Center= 9.4D-02, 2.3D-01, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.367897 7 C s 39 -3.047983 2 C s 358 -2.106596 13 C s 362 1.932081 13 C s 271 1.895380 10 C s 186 1.705124 7 C py 274 1.453455 10 C pz 278 -1.064069 10 C pz 101 -1.043305 4 C s 275 -1.037524 10 C s Vector 278 Occ=0.000000D+00 E= 2.524221D+00 MO Center= 1.8D-01, -1.6D-01, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.095579 10 C s 188 2.782504 7 C s 97 2.391028 4 C s 43 -2.064087 2 C s 98 2.029325 4 C px 304 -1.959412 11 F s 272 1.898338 10 C px 358 1.859401 13 C s 362 -1.866402 13 C s 100 -1.658098 4 C pz Vector 279 Occ=0.000000D+00 E= 2.540056D+00 MO Center= -3.6D-01, 2.5D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.376226 7 C s 100 3.127019 4 C pz 273 -2.635508 10 C py 126 -2.579450 5 F s 358 -2.577815 13 C s 42 2.344008 2 C pz 14 -2.179564 1 F s 333 2.087407 12 F s 159 1.811150 6 F s 10 -1.751699 1 F s Vector 280 Occ=0.000000D+00 E= 2.556016D+00 MO Center= -4.6D-01, 4.5D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.624449 4 C s 184 4.709309 7 C s 358 -4.378208 13 C s 43 -4.017999 2 C s 362 -3.629022 13 C s 275 3.419383 10 C s 271 3.037771 10 C s 97 2.580690 4 C s 217 -2.551323 8 F s 159 -2.154460 6 F s Vector 281 Occ=0.000000D+00 E= 2.570511D+00 MO Center= -2.1D-01, 4.5D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.927388 4 C s 275 2.766921 10 C s 362 -2.128217 13 C s 273 1.521909 10 C py 42 1.501970 2 C pz 14 -1.469253 1 F s 246 -1.347927 9 F s 43 -1.285034 2 C s 358 1.268573 13 C s 242 -1.150295 9 F s Vector 282 Occ=0.000000D+00 E= 2.586097D+00 MO Center= 5.3D-01, -2.0D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.300257 7 C s 97 -5.873365 4 C s 271 4.185304 10 C s 360 3.125228 13 C py 387 2.763836 14 F s 272 -2.445270 10 C px 329 -2.404758 12 F s 391 2.305037 14 F s 361 2.284366 13 C pz 358 -2.267323 13 C s Vector 283 Occ=0.000000D+00 E= 2.603656D+00 MO Center= 5.4D-01, -3.0D-01, 1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.335232 13 C px 39 3.755490 2 C s 416 -3.223772 15 F s 445 2.717743 16 F s 420 -2.340345 15 F s 186 -2.314206 7 C py 449 2.237025 16 F s 275 1.916616 10 C s 374 1.784890 13 C dxz 358 -1.762527 13 C s Vector 284 Occ=0.000000D+00 E= 2.623339D+00 MO Center= 4.0D-01, -3.1D-01, 5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.726425 7 C s 271 -4.267442 10 C s 275 -3.392371 10 C s 187 3.027037 7 C pz 188 2.935754 7 C s 358 -2.945794 13 C s 360 2.548966 13 C py 213 -2.212759 8 F s 180 -2.151852 7 C s 217 -2.086412 8 F s Vector 285 Occ=0.000000D+00 E= 2.644722D+00 MO Center= 5.7D-01, -6.1D-02, 2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.019807 7 C s 39 -3.008681 2 C s 273 2.846697 10 C py 300 2.682564 11 F s 271 -2.605126 10 C s 329 -2.297841 12 F s 180 -2.071416 7 C s 272 -1.773449 10 C px 304 1.751478 11 F s 360 -1.613420 13 C py Vector 286 Occ=0.000000D+00 E= 2.656325D+00 MO Center= -3.2D-01, 8.2D-02, -5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.715105 10 C s 97 -4.711769 4 C s 39 3.748559 2 C s 100 -3.733393 4 C pz 184 -3.468090 7 C s 358 -2.857945 13 C s 186 -2.735568 7 C py 272 -2.684561 10 C px 267 -2.300122 10 C s 242 2.262175 9 F s Vector 287 Occ=0.000000D+00 E= 2.670003D+00 MO Center= 1.6D-01, -2.2D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.073426 10 C s 97 5.952958 4 C s 275 -2.591107 10 C s 93 -2.277666 4 C s 186 1.784284 7 C py 416 -1.655854 15 F s 272 1.537601 10 C px 126 1.489028 5 F s 101 1.462532 4 C s 267 1.385768 10 C s Vector 288 Occ=0.000000D+00 E= 2.684951D+00 MO Center= -4.2D-02, -2.8D-02, -2.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.537370 7 C py 213 2.809508 8 F s 184 2.758375 7 C s 39 -2.704349 2 C s 100 2.038490 4 C pz 101 -2.039667 4 C s 242 -1.891592 9 F s 271 -1.831099 10 C s 35 1.800155 2 C s 155 1.807382 6 F s Vector 289 Occ=0.000000D+00 E= 2.699436D+00 MO Center= -5.7D-01, -1.1D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.863145 6 F s 184 -2.505500 7 C s 97 2.482221 4 C s 100 2.350018 4 C pz 93 -2.324708 4 C s 116 -1.998129 4 C dzz 186 -1.986025 7 C py 98 1.721842 4 C px 99 1.541431 4 C py 272 1.364187 10 C px Vector 290 Occ=0.000000D+00 E= 2.723225D+00 MO Center= 4.5D-01, -2.1D-01, -4.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.374548 7 C s 97 -4.836905 4 C s 188 -3.817620 7 C s 362 2.673591 13 C s 358 -2.494048 13 C s 187 2.347449 7 C pz 180 -2.180319 7 C s 361 2.167137 13 C pz 300 -1.858159 11 F s 272 1.758380 10 C px Vector 291 Occ=0.000000D+00 E= 2.732358D+00 MO Center= 1.9D-01, 1.8D-01, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.781369 10 C s 184 -4.611969 7 C s 358 -2.729918 13 C s 273 -2.643565 10 C py 126 2.288286 5 F s 187 -2.270998 7 C pz 288 -2.206478 10 C dyy 267 -2.123491 10 C s 329 2.038484 12 F s 242 -1.805039 9 F s Vector 292 Occ=0.000000D+00 E= 2.790677D+00 MO Center= -5.6D-01, 3.7D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.583438 4 C s 39 -5.655603 2 C s 101 -4.812009 4 C s 184 -4.325587 7 C s 185 2.699146 7 C px 99 2.356218 4 C py 466 2.361064 17 H s 43 2.221739 2 C s 41 1.869436 2 C py 275 1.858038 10 C s Vector 293 Occ=0.000000D+00 E= 2.815879D+00 MO Center= -5.8D-01, 5.0D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.143207 10 C s 358 -5.372149 13 C s 101 5.255979 4 C s 39 4.894342 2 C s 275 -4.663516 10 C s 267 -2.815775 10 C s 466 -2.625651 17 H s 272 -2.535469 10 C px 300 2.244754 11 F s 97 -2.193100 4 C s Vector 294 Occ=0.000000D+00 E= 2.828693D+00 MO Center= -8.0D-01, 2.0D-01, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.643132 10 C s 39 3.801769 2 C s 101 3.819853 4 C s 466 -2.763720 17 H s 43 -2.143152 2 C s 187 -1.812976 7 C pz 57 1.779956 2 C dyz 99 -1.729367 4 C py 242 -1.618800 9 F s 202 -1.552815 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.911135D+00 MO Center= -5.9D-02, -1.1D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.459786 10 C s 271 -5.305188 10 C s 358 4.131728 13 C s 362 -3.111112 13 C s 97 2.639685 4 C s 184 2.476965 7 C s 466 -2.457065 17 H s 185 2.421012 7 C px 354 -2.399280 13 C s 101 -2.099382 4 C s Vector 296 Occ=0.000000D+00 E= 2.938723D+00 MO Center= 2.5D-01, 1.2D-01, -1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.757986 9 F s 286 2.495492 10 C dxy 43 2.089578 2 C s 186 -1.998932 7 C py 466 -1.998463 17 H s 185 -1.702012 7 C px 203 -1.611203 7 C dzz 416 1.516572 15 F s 187 1.504526 7 C pz 373 -1.478174 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982473D+00 MO Center= -1.4D+00, 4.9D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.653148 4 C s 275 -3.298885 10 C s 101 3.281447 4 C s 40 -2.547319 2 C px 43 -2.544943 2 C s 466 -2.530506 17 H s 39 -2.147937 2 C s 362 1.881127 13 C s 358 -1.772365 13 C s 116 -1.573853 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000854D+00 MO Center= -7.1D-01, -5.5D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.722416 4 C s 39 3.460885 2 C s 184 3.426719 7 C s 99 -2.607736 4 C py 112 2.500628 4 C dxy 213 2.191512 8 F s 199 2.070543 7 C dxy 186 2.057703 7 C py 273 1.706820 10 C py 329 -1.649574 12 F s Vector 299 Occ=0.000000D+00 E= 3.048300D+00 MO Center= -5.1D-02, -2.0D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.265901 7 C s 271 -3.380097 10 C s 186 2.476120 7 C py 113 2.252899 4 C dxz 272 2.188187 10 C px 187 2.144079 7 C pz 200 1.935934 7 C dxz 180 -1.811640 7 C s 100 -1.779718 4 C pz 466 -1.733975 17 H s Vector 300 Occ=0.000000D+00 E= 3.113573D+00 MO Center= 1.5D-01, -4.0D-02, 3.2D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.005066 7 C s 43 -2.670344 2 C s 184 -2.645998 7 C s 97 2.611042 4 C s 274 -2.008115 10 C pz 213 -1.899459 8 F s 362 -1.745924 13 C s 358 1.534309 13 C s 99 -1.505618 4 C py 201 1.482173 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.135252D+00 MO Center= 2.8D-01, -1.0D-01, 9.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.903470 7 C s 39 2.842790 2 C s 188 -2.118599 7 C s 271 -2.010659 10 C s 287 -1.919058 10 C dxz 373 1.887118 13 C dxy 272 1.689999 10 C px 300 -1.512774 11 F s 376 1.313065 13 C dyz 275 1.280259 10 C s Vector 302 Occ=0.000000D+00 E= 3.148632D+00 MO Center= 6.8D-01, -2.5D-01, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.925198 12 F s 273 -1.863147 10 C py 188 1.844371 7 C s 376 1.714478 13 C dyz 288 -1.627144 10 C dyy 362 -1.593404 13 C s 271 1.570952 10 C s 289 1.362057 10 C dyz 372 -1.297311 13 C dxx 184 -1.219577 7 C s Vector 303 Occ=0.000000D+00 E= 3.243693D+00 MO Center= -1.2D-02, -7.1D-02, 1.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.051551 10 C s 188 2.577065 7 C s 329 2.011915 12 F s 416 2.004720 15 F s 126 -1.856730 5 F s 185 -1.779765 7 C px 445 1.740871 16 F s 155 -1.697360 6 F s 362 -1.654576 13 C s 99 -1.636079 4 C py Vector 304 Occ=0.000000D+00 E= 3.309623D+00 MO Center= -5.4D-01, 8.0D-02, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.999062 7 C s 242 -2.013284 9 F s 39 1.988597 2 C s 101 -1.846900 4 C s 275 -1.566646 10 C s 97 1.522057 4 C s 99 -1.331530 4 C py 466 1.330090 17 H s 186 1.217214 7 C py 246 -1.175375 9 F s Vector 305 Occ=0.000000D+00 E= 3.329246D+00 MO Center= -1.1D-02, -6.5D-02, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.156428 11 F s 188 1.103652 7 C s 100 1.089660 4 C pz 155 1.084702 6 F s 272 -1.009998 10 C px 35 -0.892401 2 C s 159 0.824297 6 F s 466 0.815447 17 H s 101 -0.789019 4 C s 112 -0.789543 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.348288D+00 MO Center= -1.1D+00, 5.7D-01, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.960954 2 C dyz 38 1.532007 2 C pz 68 1.446113 3 F s 100 1.382506 4 C pz 55 1.320122 2 C dxz 42 1.252965 2 C pz 155 0.991254 6 F s 10 -0.963095 1 F s 54 -0.942493 2 C dxy 126 -0.890390 5 F s Vector 307 Occ=0.000000D+00 E= 3.364771D+00 MO Center= -9.8D-02, 1.1D-01, -6.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.452138 7 C s 101 -2.388293 4 C s 39 2.145525 2 C s 57 -1.480887 2 C dyz 275 1.384289 10 C s 387 -1.328690 14 F s 10 1.317914 1 F s 185 1.311839 7 C px 300 -1.315267 11 F s 41 -1.263688 2 C py Vector 308 Occ=0.000000D+00 E= 3.385650D+00 MO Center= 1.2D-01, 1.9D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.847475 4 C s 188 -2.552143 7 C s 39 -2.137997 2 C s 300 1.873523 11 F s 272 -1.854333 10 C px 275 -1.680711 10 C s 466 -1.458735 17 H s 41 1.260135 2 C py 445 1.178256 16 F s 271 1.135805 10 C s Vector 309 Occ=0.000000D+00 E= 3.401351D+00 MO Center= 8.8D-02, -9.5D-02, 6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.285880 10 C s 416 1.969460 15 F s 271 -1.943155 10 C s 359 -1.622601 13 C px 184 1.602896 7 C s 374 -1.595469 13 C dxz 39 -1.416117 2 C s 186 1.282961 7 C py 188 -1.205285 7 C s 361 -1.140499 13 C pz Vector 310 Occ=0.000000D+00 E= 3.429479D+00 MO Center= 8.6D-02, -4.2D-02, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.879057 4 C s 358 2.473913 13 C s 466 -1.980303 17 H s 184 -1.882645 7 C s 39 -1.623694 2 C s 242 -1.567724 9 F s 387 -1.567208 14 F s 187 -1.476429 7 C pz 360 -1.475867 13 C py 35 1.398448 2 C s Vector 311 Occ=0.000000D+00 E= 3.456588D+00 MO Center= -8.6D-03, -5.7D-02, 2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.324929 4 C s 126 -1.758631 5 F s 213 -1.565515 8 F s 300 -1.546827 11 F s 274 -1.526531 10 C pz 329 -1.505742 12 F s 39 -1.453311 2 C s 242 -1.436120 9 F s 416 -1.362819 15 F s 35 1.352174 2 C s Vector 312 Occ=0.000000D+00 E= 3.460822D+00 MO Center= -1.3D+00, 6.8D-01, -7.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.485665 17 H s 55 -2.078563 2 C dxz 358 -2.045868 13 C s 188 -2.035663 7 C s 40 1.772359 2 C px 100 1.386816 4 C pz 445 1.318424 16 F s 97 -1.242350 4 C s 155 1.247673 6 F s 49 1.189571 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.464717D+00 MO Center= -7.0D-01, 4.4D-01, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.103172 7 C s 41 -1.659984 2 C py 358 -1.667776 13 C s 43 -1.656497 2 C s 98 1.605498 4 C px 376 -1.577219 13 C dyz 93 -1.455672 4 C s 97 1.439961 4 C s 42 -1.242305 2 C pz 275 -1.219177 10 C s Vector 314 Occ=0.000000D+00 E= 3.483428D+00 MO Center= -9.7D-02, 6.2D-02, 2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.459578 10 C s 373 2.454685 13 C dxy 101 -2.357934 4 C s 155 2.071052 6 F s 445 2.047179 16 F s 115 -1.599291 4 C dyz 359 1.445752 13 C px 41 -1.385168 2 C py 358 -1.367831 13 C s 362 -1.366010 13 C s Vector 315 Occ=0.000000D+00 E= 3.517919D+00 MO Center= 1.2D-01, -2.3D-02, 6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.398119 7 C s 101 -4.127663 4 C s 376 -2.456284 13 C dyz 273 -1.734849 10 C py 300 -1.666658 11 F s 358 1.600267 13 C s 113 1.498847 4 C dxz 100 -1.437734 4 C pz 272 1.427969 10 C px 387 -1.299901 14 F s Vector 316 Occ=0.000000D+00 E= 3.530732D+00 MO Center= 5.0D-01, -2.3D-01, 1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.689686 10 C s 374 -2.362563 13 C dxz 362 -2.131395 13 C s 376 -1.909497 13 C dyz 361 -1.657649 13 C pz 271 1.573345 10 C s 267 -1.482075 10 C s 360 1.400061 13 C py 290 -1.366597 10 C dzz 373 1.221500 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558184D+00 MO Center= 5.2D-01, -2.0D-01, 8.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.042449 7 C s 358 4.574796 13 C s 361 -4.418439 13 C pz 275 -4.312425 10 C s 274 -3.522740 10 C pz 271 -2.787121 10 C s 101 -1.951946 4 C s 272 1.926572 10 C px 377 1.823692 13 C dzz 287 1.726005 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571738D+00 MO Center= -1.2D+00, 5.6D-01, -8.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.594523 4 C s 188 -4.754292 7 C s 99 3.494622 4 C py 54 2.976729 2 C dxy 41 2.478329 2 C py 39 -2.422343 2 C s 43 -1.822312 2 C s 275 1.624717 10 C s 187 -1.506732 7 C pz 114 1.377504 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617123D+00 MO Center= -1.7D-01, -8.4D-02, -4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.528185 10 C s 185 -3.162743 7 C px 187 -2.769437 7 C pz 98 -2.711065 4 C px 272 -2.309939 10 C px 97 -1.836254 4 C s 100 -1.800304 4 C pz 111 -1.776573 4 C dxx 275 1.551169 10 C s 274 -1.529544 10 C pz Vector 320 Occ=0.000000D+00 E= 3.631269D+00 MO Center= 1.7D-01, -2.1D-01, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.650069 2 C s 188 2.571179 7 C s 185 1.790250 7 C px 272 1.671003 10 C px 112 -1.635423 4 C dxy 273 -1.577808 10 C py 43 -1.537212 2 C s 329 1.521749 12 F s 200 -1.454294 7 C dxz 274 1.442059 10 C pz Vector 321 Occ=0.000000D+00 E= 3.660221D+00 MO Center= -3.4D-02, -1.1D-01, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.229130 4 C s 43 -3.576175 2 C s 184 -3.446308 7 C s 98 2.979042 4 C px 274 -2.559235 10 C pz 287 2.328353 10 C dxz 112 2.256129 4 C dxy 188 -2.251840 7 C s 186 -2.146642 7 C py 187 -2.123739 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670984D+00 MO Center= -6.6D-01, 4.5D-01, -5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.086016 4 C s 39 4.003919 2 C s 184 -3.773872 7 C s 40 3.044264 2 C px 43 -2.578926 2 C s 466 2.285857 17 H s 68 -2.141213 3 F s 329 2.040833 12 F s 36 2.018900 2 C px 99 -1.919868 4 C py Vector 323 Occ=0.000000D+00 E= 3.680072D+00 MO Center= -2.2D-01, -2.6D-03, -5.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.049068 7 C s 101 -2.383313 4 C s 115 -2.122828 4 C dyz 274 1.997837 10 C pz 126 -1.876635 5 F s 187 1.857537 7 C pz 287 -1.764498 10 C dxz 466 1.612493 17 H s 98 -1.442583 4 C px 10 -1.411038 1 F s Vector 324 Occ=0.000000D+00 E= 3.697012D+00 MO Center= 1.7D-01, -7.8D-02, -2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.794295 4 C s 289 2.663586 10 C dyz 271 -2.622815 10 C s 185 2.042957 7 C px 98 1.673689 4 C px 115 -1.665404 4 C dyz 287 -1.519696 10 C dxz 113 1.486786 4 C dxz 272 1.391629 10 C px 199 1.352537 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.700882D+00 MO Center= -2.3D-01, 1.3D-02, -3.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.102689 4 C s 275 -5.255922 10 C s 112 2.566547 4 C dxy 43 -2.393754 2 C s 186 -2.183047 7 C py 115 1.841098 4 C dyz 362 1.788743 13 C s 286 -1.729401 10 C dxy 289 -1.711202 10 C dyz 185 -1.633787 7 C px Vector 326 Occ=0.000000D+00 E= 3.721892D+00 MO Center= -2.9D-01, -8.2D-02, -4.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.506805 7 C s 113 -3.658889 4 C dxz 184 3.115114 7 C s 202 2.323464 7 C dyz 200 -2.043493 7 C dxz 275 -1.754059 10 C s 187 1.602584 7 C pz 289 1.522465 10 C dyz 57 1.259293 2 C dyz 126 -1.194877 5 F s Vector 327 Occ=0.000000D+00 E= 3.793774D+00 MO Center= 2.3D-01, -1.8D-01, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.765206 10 C s 188 5.527142 7 C s 199 -3.007944 7 C dxy 198 -2.599533 7 C dxx 290 2.330028 10 C dzz 300 -2.222090 11 F s 112 -2.209293 4 C dxy 329 1.971658 12 F s 289 1.889897 10 C dyz 273 -1.795826 10 C py Vector 328 Occ=0.000000D+00 E= 3.824521D+00 MO Center= -1.2D-01, -5.7D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.769782 8 F s 242 -3.685807 9 F s 186 2.858740 7 C py 200 -2.780676 7 C dxz 115 2.282756 4 C dyz 188 2.278767 7 C s 466 2.264963 17 H s 100 -2.087116 4 C pz 101 -2.065012 4 C s 155 -2.072108 6 F s Vector 329 Occ=0.000000D+00 E= 3.883619D+00 MO Center= -1.1D-01, -1.4D-02, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.686612 2 C s 466 2.278814 17 H s 40 2.138195 2 C px 242 2.003372 9 F s 358 -1.947963 13 C s 185 -1.874487 7 C px 99 -1.797288 4 C py 274 1.752512 10 C pz 213 -1.726516 8 F s 126 1.717650 5 F s Vector 330 Occ=0.000000D+00 E= 3.945956D+00 MO Center= -6.2D-01, 2.8D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.304032 13 C s 275 -3.173290 10 C s 43 2.998945 2 C s 188 -2.829099 7 C s 445 -2.616202 16 F s 416 2.588223 15 F s 466 2.504864 17 H s 155 2.455977 6 F s 126 -2.257228 5 F s 359 -2.265821 13 C px Vector 331 Occ=0.000000D+00 E= 4.001014D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.373711 3 F s 10 -4.206314 1 F s 275 -3.710826 10 C s 14 2.523159 1 F s 72 -2.453246 3 F s 362 2.338383 13 C s 329 -2.037203 12 F s 155 -1.808445 6 F s 38 1.798491 2 C pz 184 -1.702080 7 C s Vector 332 Occ=0.000000D+00 E= 4.037084D+00 MO Center= 5.6D-01, -6.4D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.700508 14 F s 416 -4.529606 15 F s 101 -4.220010 4 C s 445 -3.605325 16 F s 360 2.612697 13 C py 300 -2.554379 11 F s 356 2.455880 13 C py 389 2.439359 14 F py 43 2.341632 2 C s 188 2.281118 7 C s Vector 333 Occ=0.000000D+00 E= 4.045462D+00 MO Center= 5.8D-01, 1.1D-02, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.697606 15 F s 445 -5.282350 16 F s 184 -2.614797 7 C s 300 2.275490 11 F s 359 -1.792372 13 C px 355 -1.709150 13 C px 433 -1.531639 15 F dyy 358 -1.458835 13 C s 374 -1.435230 13 C dxz 126 -1.403783 5 F s Vector 334 Occ=0.000000D+00 E= 4.049361D+00 MO Center= -2.2D+00, 1.1D+00, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.624245 1 F s 42 -3.525349 2 C pz 68 -2.753032 3 F s 271 -2.434775 10 C s 358 1.767324 13 C s 188 -1.703974 7 C s 72 -1.543985 3 F s 101 1.515163 4 C s 275 1.489110 10 C s 57 -1.299044 2 C dyz Vector 335 Occ=0.000000D+00 E= 4.092074D+00 MO Center= -6.4D-01, -1.9D-01, -8.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.014349 6 F s 275 -4.770665 10 C s 213 3.984806 8 F s 97 -3.541541 4 C s 362 3.511040 13 C s 126 -3.148924 5 F s 242 -2.763995 9 F s 329 -2.757157 12 F s 68 -2.536884 3 F s 188 2.373430 7 C s Vector 336 Occ=0.000000D+00 E= 4.121160D+00 MO Center= -1.7D-01, 3.0D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.228264 4 C s 188 -5.141469 7 C s 242 -4.546579 9 F s 43 -3.967095 2 C s 126 3.765405 5 F s 329 3.272268 12 F s 275 3.223803 10 C s 10 -2.940497 1 F s 68 -2.891093 3 F s 416 2.845530 15 F s Vector 337 Occ=0.000000D+00 E= 4.127427D+00 MO Center= -1.6D+00, 5.2D-01, -8.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.968414 2 C s 184 3.217872 7 C s 155 -1.810155 6 F s 199 -1.816080 7 C dxy 97 -1.746922 4 C s 35 -1.580247 2 C s 53 -1.561528 2 C dxx 112 -1.488476 4 C dxy 101 1.427425 4 C s 40 1.368005 2 C px Vector 338 Occ=0.000000D+00 E= 4.144091D+00 MO Center= 7.5D-01, -1.5D-01, 7.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.054721 7 C s 275 -4.857470 10 C s 300 -4.618344 11 F s 416 4.145114 15 F s 358 -3.936030 13 C s 213 3.071104 8 F s 445 3.013491 16 F s 271 2.879740 10 C s 362 2.837765 13 C s 10 2.489316 1 F s Vector 339 Occ=0.000000D+00 E= 4.192034D+00 MO Center= 2.0D-01, -2.2D-01, -4.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.795126 4 C s 300 -5.622446 11 F s 155 5.303800 6 F s 387 -4.185938 14 F s 68 2.922545 3 F s 275 -2.906894 10 C s 329 2.773202 12 F s 100 2.385710 4 C pz 126 -2.386612 5 F s 272 2.320621 10 C px Vector 340 Occ=0.000000D+00 E= 4.225456D+00 MO Center= 2.0D-01, -2.5D-01, 7.6D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.766371 8 F s 242 -4.679707 9 F s 358 3.981553 13 C s 445 -3.441540 16 F s 97 3.405534 4 C s 43 3.378857 2 C s 155 -3.183584 6 F s 10 2.797813 1 F s 101 -2.801273 4 C s 362 -2.539432 13 C s Vector 341 Occ=0.000000D+00 E= 4.249647D+00 MO Center= 4.9D-01, 2.3D-01, 5.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.992328 10 C s 329 -4.414349 12 F s 300 -4.038119 11 F s 68 -3.928261 3 F s 10 -3.451960 1 F s 39 3.138867 2 C s 155 -2.957220 6 F s 213 -2.512736 8 F s 362 2.519223 13 C s 101 -2.209635 4 C s Vector 342 Occ=0.000000D+00 E= 4.275144D+00 MO Center= 2.2D-01, -9.0D-02, 4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.033276 7 C s 445 3.414805 16 F s 213 -2.581498 8 F s 97 -2.541577 4 C s 275 -2.505105 10 C s 101 -2.388464 4 C s 362 2.391393 13 C s 387 2.399038 14 F s 188 2.125573 7 C s 68 1.877765 3 F s Vector 343 Occ=0.000000D+00 E= 4.287690D+00 MO Center= 1.2D-04, -3.1D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.278577 4 C s 184 -4.092192 7 C s 97 3.535593 4 C s 329 3.008591 12 F s 43 -2.580931 2 C s 188 -2.250634 7 C s 271 -2.071764 10 C s 126 -1.999217 5 F s 213 1.851649 8 F s 358 1.705972 13 C s Vector 344 Occ=0.000000D+00 E= 4.310382D+00 MO Center= -2.5D-01, -4.6D-01, 6.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.601448 4 C s 126 6.981513 5 F s 97 -5.530704 4 C s 271 4.597012 10 C s 43 -4.510243 2 C s 329 -4.405382 12 F s 184 -4.332854 7 C s 213 3.901416 8 F s 155 3.461600 6 F s 103 1.921406 4 C py Vector 345 Occ=0.000000D+00 E= 4.324194D+00 MO Center= 3.7D-01, 4.0D-01, -4.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.767618 10 C s 184 -6.262074 7 C s 242 5.917572 9 F s 188 3.722434 7 C s 362 -3.678337 13 C s 329 3.520013 12 F s 300 2.733047 11 F s 101 -2.446653 4 C s 43 -2.428377 2 C s 68 -1.923490 3 F s Vector 346 Occ=0.000000D+00 E= 4.328725D+00 MO Center= -4.7D-01, 1.2D-01, 2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.693717 7 C s 275 -10.841801 10 C s 184 -5.284088 7 C s 101 -5.060806 4 C s 445 -3.404622 16 F s 10 -3.159446 1 F s 362 3.104659 13 C s 242 2.937778 9 F s 213 2.655070 8 F s 191 2.258713 7 C pz Vector 347 Occ=0.000000D+00 E= 4.359178D+00 MO Center= -3.1D-02, -7.0D-02, -4.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.399970 4 C s 275 -12.354901 10 C s 362 8.565718 13 C s 43 -8.244187 2 C s 188 -4.738050 7 C s 300 -3.198579 11 F s 103 3.070025 4 C py 155 3.044398 6 F s 126 2.954471 5 F s 304 2.563349 11 F s Vector 348 Occ=0.000000D+00 E= 4.369991D+00 MO Center= 5.8D-01, -7.9D-01, -7.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.140807 7 C s 275 -14.102087 10 C s 101 -9.834142 4 C s 213 4.891365 8 F s 217 -3.289511 8 F s 191 3.066188 7 C pz 242 2.985257 9 F s 271 -2.672792 10 C s 102 -2.482606 4 C px 246 -2.361321 9 F s Vector 349 Occ=0.000000D+00 E= 4.377035D+00 MO Center= 3.0D-01, -6.0D-02, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.545342 7 C s 242 3.178530 9 F s 271 3.116093 10 C s 300 -3.093006 11 F s 97 -3.064032 4 C s 213 -2.920131 8 F s 362 -2.864921 13 C s 445 -2.479671 16 F s 449 2.424315 16 F s 275 -2.119435 10 C s Vector 350 Occ=0.000000D+00 E= 4.405720D+00 MO Center= -5.2D-02, -1.2D-01, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.860714 10 C s 362 -4.995288 13 C s 188 3.580788 7 C s 242 -3.496592 9 F s 126 -2.791570 5 F s 358 -2.735045 13 C s 184 2.547083 7 C s 271 2.529714 10 C s 97 2.367191 4 C s 217 -2.263727 8 F s Vector 351 Occ=0.000000D+00 E= 4.418115D+00 MO Center= -2.8D-01, 3.1D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.758261 4 C s 275 -7.002698 10 C s 43 -5.772809 2 C s 97 3.582690 4 C s 329 -3.469344 12 F s 188 2.747942 7 C s 213 -2.478331 8 F s 39 -2.362104 2 C s 130 -2.142567 5 F s 126 2.039024 5 F s Vector 352 Occ=0.000000D+00 E= 4.429524D+00 MO Center= -2.5D-01, 1.8D-01, 8.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.826105 10 C s 101 6.099039 4 C s 43 -5.274672 2 C s 362 -5.239762 13 C s 126 4.916584 5 F s 329 4.805016 12 F s 333 -3.875541 12 F s 130 -3.766289 5 F s 184 -2.991133 7 C s 188 2.974592 7 C s Vector 353 Occ=0.000000D+00 E= 4.477608D+00 MO Center= -2.7D-01, 1.4D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.070780 2 C s 97 1.902224 4 C s 358 -1.864392 13 C s 213 1.814894 8 F s 184 -1.790871 7 C s 101 -1.749093 4 C s 181 -1.676724 7 C px 362 -1.597611 13 C s 39 1.577583 2 C s 94 -1.558762 4 C px Vector 354 Occ=0.000000D+00 E= 4.860686D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.650457 4 C s 43 -5.666228 2 C s 188 -2.296235 7 C s 184 1.557368 7 C s 275 -1.500014 10 C s 36 -1.418553 2 C px 103 1.383751 4 C py 467 1.346028 17 H s 469 -1.206967 17 H px 45 1.014840 2 C py Vector 355 Occ=0.000000D+00 E= 6.293756D+00 MO Center= 1.2D+00, -7.6D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.080203 7 C s 101 -2.628605 4 C s 278 1.941457 10 C pz 362 -1.882572 13 C s 43 1.402515 2 C s 275 -1.002111 10 C s 271 0.986173 10 C s 190 0.959852 7 C py 384 0.860246 14 F px 380 -0.695220 14 F px Vector 356 Occ=0.000000D+00 E= 6.314934D+00 MO Center= 3.6D-01, -3.3D-01, 5.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.796155 10 C s 43 1.294646 2 C s 188 -1.260586 7 C s 97 -1.086287 4 C s 101 -0.955856 4 C s 414 -0.815809 15 F py 103 -0.740000 4 C py 213 -0.703042 8 F s 186 -0.662918 7 C py 410 0.652239 15 F py Vector 357 Occ=0.000000D+00 E= 6.321442D+00 MO Center= -1.2D-01, 7.5D-01, -3.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.795127 2 C s 188 -1.655359 7 C s 97 -1.455221 4 C s 101 -1.448553 4 C s 39 1.317925 2 C s 275 1.033183 10 C s 191 -0.877754 7 C pz 189 -0.807097 7 C px 271 0.792917 10 C s 14 -0.664591 1 F s Vector 358 Occ=0.000000D+00 E= 6.329112D+00 MO Center= -3.3D-01, 3.1D-01, -8.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.568749 7 C s 39 2.336970 2 C s 43 2.026670 2 C s 103 -0.841200 4 C py 102 0.830399 4 C px 72 -0.736267 3 F s 14 -0.730492 1 F s 35 -0.711494 2 C s 414 0.709113 15 F py 41 0.685706 2 C py Vector 359 Occ=0.000000D+00 E= 6.332718D+00 MO Center= 2.4D-01, -1.6D-01, 1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -2.364221 10 C s 188 -2.232846 7 C s 43 2.151429 2 C s 362 2.043127 13 C s 97 1.137125 4 C s 360 1.095495 13 C py 189 0.875391 7 C px 391 0.873021 14 F s 103 -0.737244 4 C py 449 -0.711189 16 F s Vector 360 Occ=0.000000D+00 E= 6.344575D+00 MO Center= 1.6D-01, 2.5D-01, 4.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.459654 7 C s 275 -2.831895 10 C s 39 -2.425100 2 C s 101 -2.209542 4 C s 43 -1.562769 2 C s 102 -1.378347 4 C px 278 0.887945 10 C pz 276 0.805466 10 C px 358 0.695134 13 C s 97 0.673179 4 C s Vector 361 Occ=0.000000D+00 E= 6.354167D+00 MO Center= 5.4D-02, 1.9D-01, 7.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.128537 10 C s 362 -3.115154 13 C s 358 -2.397432 13 C s 188 -2.267869 7 C s 101 2.228155 4 C s 184 1.695095 7 C s 43 -1.655724 2 C s 39 -1.287379 2 C s 391 0.937852 14 F s 365 0.881592 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367462D+00 MO Center= -7.6D-01, -1.8D-01, -8.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.512718 10 C s 101 -2.747622 4 C s 189 -2.672597 7 C px 278 -1.881894 10 C pz 188 -1.536237 7 C s 191 -1.538899 7 C pz 97 1.406564 4 C s 39 -1.136456 2 C s 102 -1.121569 4 C px 43 -0.972296 2 C s Vector 363 Occ=0.000000D+00 E= 6.380845D+00 MO Center= 7.4D-02, 2.1D-01, 4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.067190 4 C s 188 -2.654708 7 C s 189 1.737288 7 C px 275 -1.656319 10 C s 102 1.646848 4 C px 97 -1.157064 4 C s 184 1.091662 7 C s 39 0.967406 2 C s 43 -0.962201 2 C s 358 0.888769 13 C s Vector 364 Occ=0.000000D+00 E= 6.395772D+00 MO Center= 1.0D-01, -5.1D-02, -6.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.326187 10 C s 188 -2.168391 7 C s 362 -1.865892 13 C s 449 -0.949508 16 F s 191 -0.899843 7 C pz 359 -0.884281 13 C px 189 -0.837648 7 C px 130 0.814125 5 F s 97 -0.795708 4 C s 358 -0.778866 13 C s Vector 365 Occ=0.000000D+00 E= 6.398405D+00 MO Center= 1.9D-01, 4.7D-01, 2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.411706 4 C s 188 -1.744858 7 C s 39 1.592199 2 C s 97 -1.404692 4 C s 362 -1.251438 13 C s 358 -1.187977 13 C s 304 0.727215 11 F s 43 -0.676046 2 C s 14 -0.663745 1 F s 444 0.654791 16 F pz Vector 366 Occ=0.000000D+00 E= 6.404752D+00 MO Center= 4.7D-01, 3.5D-02, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.169174 7 C s 101 2.119577 4 C s 275 1.670070 10 C s 271 -1.381732 10 C s 360 -1.132570 13 C py 391 -1.000479 14 F s 362 -0.934398 13 C s 189 0.865121 7 C px 329 0.803268 12 F s 39 -0.702076 2 C s Vector 367 Occ=0.000000D+00 E= 6.408559D+00 MO Center= 8.1D-02, 3.6D-02, -8.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.234438 10 C s 358 3.195510 13 C s 188 -2.110094 7 C s 271 -1.607783 10 C s 184 1.086433 7 C s 43 -0.958369 2 C s 354 -0.921046 13 C s 101 0.893589 4 C s 65 0.757269 3 F px 210 -0.751905 8 F px Vector 368 Occ=0.000000D+00 E= 6.418534D+00 MO Center= -2.7D-01, -2.2D-02, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.008776 4 C s 188 -3.666165 7 C s 275 2.825172 10 C s 43 -1.861030 2 C s 362 -1.592057 13 C s 102 1.403776 4 C px 358 1.330681 13 C s 271 -1.319574 10 C s 184 -1.089734 7 C s 449 -0.866051 16 F s Vector 369 Occ=0.000000D+00 E= 6.421792D+00 MO Center= -8.9D-02, -6.8D-01, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.879152 4 C s 275 -1.270296 10 C s 98 -0.958840 4 C px 102 0.864966 4 C px 184 0.836901 7 C s 189 0.821046 7 C px 278 0.810366 10 C pz 130 -0.788951 5 F s 99 -0.746044 4 C py 210 -0.741653 8 F px Vector 370 Occ=0.000000D+00 E= 6.434727D+00 MO Center= 8.4D-02, -1.6D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.969084 7 C s 362 -1.780658 13 C s 184 -1.589732 7 C s 101 1.547418 4 C s 43 -1.386389 2 C s 130 -1.305683 5 F s 100 1.160495 4 C pz 333 -1.051907 12 F s 278 0.977110 10 C pz 273 0.966504 10 C py Vector 371 Occ=0.000000D+00 E= 6.447132D+00 MO Center= 8.7D-01, 1.8D-01, -8.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.226561 4 C s 275 3.139525 10 C s 188 -2.965308 7 C s 43 -2.417879 2 C s 358 2.289645 13 C s 97 -2.130537 4 C s 333 -1.394124 12 F s 273 1.076795 10 C py 186 1.039943 7 C py 354 -0.766224 13 C s Vector 372 Occ=0.000000D+00 E= 6.452721D+00 MO Center= 2.1D-01, -5.2D-01, 4.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.070473 13 C s 362 2.567308 13 C s 271 2.082653 10 C s 43 -1.803445 2 C s 275 -1.811313 10 C s 246 -1.366750 9 F s 187 -1.315383 7 C pz 101 1.160962 4 C s 188 1.059993 7 C s 416 -0.931627 15 F s Vector 373 Occ=0.000000D+00 E= 6.461555D+00 MO Center= 5.0D-02, -7.6D-02, -2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.567396 10 C s 358 3.234302 13 C s 101 -2.119777 4 C s 39 -1.848611 2 C s 272 1.682885 10 C px 362 -1.520535 13 C s 271 -1.506492 10 C s 43 1.339752 2 C s 188 -1.168673 7 C s 103 -1.087651 4 C py Vector 374 Occ=0.000000D+00 E= 6.510329D+00 MO Center= -8.2D-01, 3.3D-01, 7.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.567134 4 C s 188 -5.886024 7 C s 275 2.871937 10 C s 184 2.791862 7 C s 43 -1.803779 2 C s 39 1.569171 2 C s 445 1.302663 16 F s 362 -1.223410 13 C s 99 -1.214325 4 C py 102 1.085352 4 C px Vector 375 Occ=0.000000D+00 E= 6.521651D+00 MO Center= 1.8D-01, 3.2D-01, 9.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.176257 7 C s 275 -3.556015 10 C s 97 3.523075 4 C s 271 2.998466 10 C s 184 -2.093365 7 C s 130 -1.588726 5 F s 39 -1.510815 2 C s 191 1.283937 7 C pz 358 -1.254359 13 C s 333 -1.078040 12 F s Vector 376 Occ=0.000000D+00 E= 6.526885D+00 MO Center= 4.1D-01, -3.2D-01, -6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.864079 10 C s 362 -1.609328 13 C s 185 1.555841 7 C px 246 -1.156079 9 F s 97 1.034708 4 C s 304 -0.984870 11 F s 278 0.940311 10 C pz 245 -0.802143 9 F pz 188 0.785957 7 C s 186 0.777302 7 C py Vector 377 Occ=0.000000D+00 E= 6.550236D+00 MO Center= -9.5D-02, -2.6D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -5.221531 13 C s 275 5.152260 10 C s 101 3.541667 4 C s 188 3.484591 7 C s 43 -2.939039 2 C s 97 2.773990 4 C s 184 2.325014 7 C s 217 -2.281446 8 F s 246 -1.787424 9 F s 39 1.680616 2 C s Vector 378 Occ=0.000000D+00 E= 6.560941D+00 MO Center= -2.3D-01, -3.0D-01, -5.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.218618 10 C s 101 -3.604959 4 C s 362 -3.200350 13 C s 184 2.359329 7 C s 188 2.190428 7 C s 271 2.055913 10 C s 358 -1.965722 13 C s 126 1.544973 5 F s 100 -1.482388 4 C pz 39 -1.456308 2 C s Vector 379 Occ=0.000000D+00 E= 6.573858D+00 MO Center= -7.2D-02, -3.5D-01, -6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.944713 7 C s 97 3.637330 4 C s 275 -3.584735 10 C s 188 -2.390054 7 C s 271 -2.163444 10 C s 43 1.886675 2 C s 189 1.761282 7 C px 101 1.701704 4 C s 362 1.668733 13 C s 304 1.637975 11 F s Vector 380 Occ=0.000000D+00 E= 6.582037D+00 MO Center= 1.2D+00, -5.3D-02, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.231123 10 C s 188 -8.252929 7 C s 271 4.545277 10 C s 184 -3.852767 7 C s 101 3.823480 4 C s 362 -3.180303 13 C s 333 -1.540532 12 F s 304 -1.455385 11 F s 267 -1.242122 10 C s 191 -1.205853 7 C pz Vector 381 Occ=0.000000D+00 E= 6.619524D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.170288 4 C s 43 -5.427514 2 C s 39 -4.838073 2 C s 97 3.764759 4 C s 184 1.510556 7 C s 271 -1.504330 10 C s 103 1.417528 4 C py 358 1.344419 13 C s 14 1.178493 1 F s 246 -1.175228 9 F s Vector 382 Occ=0.000000D+00 E= 6.740983D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.196114 7 C s 275 -2.123339 10 C s 271 -1.504938 10 C s 101 1.492956 4 C s 97 1.382965 4 C s 184 1.260866 7 C s 43 -1.191813 2 C s 9 0.998948 1 F pz 39 -0.972315 2 C s 5 -0.741624 1 F pz Vector 383 Occ=0.000000D+00 E= 6.776731D+00 MO Center= 6.4D-01, -6.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.112691 4 C s 385 -1.082756 14 F py 97 1.046947 4 C s 188 -0.800372 7 C s 381 0.800610 14 F py 360 0.787244 13 C py 356 -0.644100 13 C py 391 0.627916 14 F s 273 -0.605638 10 C py 327 0.572694 12 F py Vector 384 Occ=0.000000D+00 E= 6.813297D+00 MO Center= 3.0D-01, -3.8D-01, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.858695 4 C pz 184 0.842178 7 C s 273 -0.727681 10 C py 290 0.699479 10 C dzz 185 -0.656655 7 C px 362 -0.659858 13 C s 211 -0.643729 8 F py 329 0.630180 12 F s 297 -0.626214 11 F px 39 -0.611948 2 C s Vector 385 Occ=0.000000D+00 E= 6.830663D+00 MO Center= 2.5D-01, -8.5D-02, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.483192 7 C s 184 1.781792 7 C s 101 -1.554552 4 C s 271 1.155418 10 C s 358 -1.119886 13 C s 442 -1.030966 16 F px 97 -0.935862 4 C s 362 -0.899804 13 C s 186 -0.840389 7 C py 355 -0.827321 13 C px Vector 386 Occ=0.000000D+00 E= 6.883400D+00 MO Center= 2.0D-01, -9.3D-02, -8.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.543836 7 C s 101 -2.833044 4 C s 275 -2.224609 10 C s 184 1.008247 7 C s 43 0.956344 2 C s 115 -0.790512 4 C dyz 297 -0.723820 11 F px 327 0.656478 12 F py 276 0.650386 10 C px 200 0.645118 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.941239D+00 MO Center= 5.2D-01, -3.9D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -0.992717 13 C s 39 0.973279 2 C s 211 0.894711 8 F py 362 0.813831 13 C s 275 -0.746007 10 C s 288 0.737286 10 C dyy 97 0.723785 4 C s 99 0.717526 4 C py 241 -0.701273 9 F pz 327 0.704256 12 F py Vector 388 Occ=0.000000D+00 E= 8.668497D+00 MO Center= 8.3D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.588231 13 C s 271 -9.897654 10 C s 184 3.237478 7 C s 354 3.250750 13 C s 372 -3.058172 13 C dxx 375 -3.051195 13 C dyy 377 -2.999524 13 C dzz 366 -2.490477 13 C dxx 369 -2.490525 13 C dyy 371 -2.447149 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677148D+00 MO Center= -4.7D-03, -3.2D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.271032 7 C s 97 -8.686810 4 C s 358 -4.443975 13 C s 271 -4.023482 10 C s 180 2.823400 7 C s 203 -2.766089 7 C dzz 198 -2.737818 7 C dxx 201 -2.717963 7 C dyy 39 2.424533 2 C s 195 -2.220342 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700079D+00 MO Center= -1.1D+00, 6.4D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.567486 2 C s 97 -6.421066 4 C s 271 4.755145 10 C s 184 -4.251114 7 C s 35 3.382011 2 C s 53 -3.002249 2 C dxx 58 -2.860375 2 C dzz 56 -2.841576 2 C dyy 101 -2.614512 4 C s 47 -2.475068 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722699D+00 MO Center= -6.4D-01, 2.4D-01, -3.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.001543 4 C s 39 5.169941 2 C s 271 -5.060443 10 C s 358 -3.723360 13 C s 35 3.179090 2 C s 93 2.825952 4 C s 101 -2.211579 4 C s 114 -2.151972 4 C dyy 116 -2.130998 4 C dzz 267 -2.106723 10 C s Vector 392 Occ=0.000000D+00 E= 8.771386D+00 MO Center= 3.1D-01, -1.7D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.676976 7 C s 271 6.512048 10 C s 97 3.971820 4 C s 180 3.293657 7 C s 267 3.126831 10 C s 93 2.476202 4 C s 192 -1.944855 7 C dxx 197 -1.927543 7 C dzz 198 -1.934503 7 C dxx 203 -1.919081 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983809D+00 MO Center= 4.0D-01, -3.6D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.683137 4 C s 188 -1.235010 7 C s 275 1.068111 10 C s 271 1.018292 10 C s 39 -0.955281 2 C s 397 -0.948133 14 F dxz 184 -0.845726 7 C s 457 0.785785 16 F dyz 101 0.666309 4 C s 428 -0.571993 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993137D+00 MO Center= 7.9D-01, -7.3D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 -0.743376 15 F dyz 271 0.730512 10 C s 97 0.706331 4 C s 188 0.583754 7 C s 395 0.568556 14 F dxx 39 -0.562611 2 C s 400 -0.541161 14 F dzz 251 -0.515726 9 F dxy 184 -0.483641 7 C s 43 -0.469478 2 C s Vector 395 Occ=0.000000D+00 E= 9.008094D+00 MO Center= 4.1D-01, 7.6D-02, 1.4D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.398745 2 C s 358 -1.012384 13 C s 188 -0.902142 7 C s 457 0.788898 16 F dyz 425 0.768635 15 F dxy 184 -0.729957 7 C s 97 -0.693500 4 C s 454 0.663777 16 F dxy 14 -0.575212 1 F s 271 0.518546 10 C s Vector 396 Occ=0.000000D+00 E= 9.010317D+00 MO Center= -1.1D+00, -4.1D-02, -8.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.340832 7 C s 97 -0.938338 4 C s 101 -0.796625 4 C s 184 0.655468 7 C s 136 0.603229 5 F dxz 138 -0.597809 5 F dyz 167 -0.571059 6 F dyz 187 0.472477 7 C pz 165 0.446726 6 F dxz 78 0.438933 3 F dxz Vector 397 Occ=0.000000D+00 E= 9.010850D+00 MO Center= 2.0D-02, 1.7D-02, -2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.980844 13 C s 78 -0.624696 3 F dxz 39 0.556552 2 C s 271 -0.543462 10 C s 312 -0.433526 11 F dyz 254 0.427921 9 F dyz 273 0.427563 10 C py 77 -0.414284 3 F dxy 136 0.409398 5 F dxz 20 -0.397591 1 F dxz Vector 398 Occ=0.000000D+00 E= 9.021272D+00 MO Center= 8.7D-01, 1.9D-01, -2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.350326 13 C s 97 1.160682 4 C s 39 1.086456 2 C s 188 1.065087 7 C s 312 -1.007998 11 F dyz 339 0.902845 12 F dxz 362 -0.804234 13 C s 275 0.662998 10 C s 213 0.560835 8 F s 318 0.491561 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023670D+00 MO Center= 5.0D-01, -3.4D-01, -3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.802972 9 F dxy 223 -0.758457 8 F dxz 39 -0.727030 2 C s 275 -0.660684 10 C s 188 0.655696 7 C s 271 -0.574190 10 C s 101 -0.541882 4 C s 126 -0.451576 5 F s 329 -0.440402 12 F s 78 0.412491 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025200D+00 MO Center= 2.7D-01, -2.2D-01, 1.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.871105 4 C s 188 0.808713 7 C s 358 -0.612131 13 C s 184 0.590302 7 C s 164 0.568409 6 F dxy 312 -0.561089 11 F dyz 35 0.489252 2 C s 165 -0.455986 6 F dxz 135 -0.434834 5 F dxy 426 0.431084 15 F dxz Vector 401 Occ=0.000000D+00 E= 9.067743D+00 MO Center= -1.7D-01, 5.3D-01, -4.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.667658 10 C s 80 0.562556 3 F dyz 362 0.541393 13 C s 39 -0.537300 2 C s 101 -0.528975 4 C s 72 0.459095 3 F s 164 0.450521 6 F dxy 285 -0.437091 10 C dxx 77 0.433980 3 F dxy 275 -0.430356 10 C s Vector 402 Occ=0.000000D+00 E= 9.083934D+00 MO Center= 3.1D-02, -3.4D-01, -3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.936638 10 C s 358 0.935435 13 C s 135 0.532257 5 F dxy 251 -0.516536 9 F dxy 101 -0.486444 4 C s 39 -0.468143 2 C s 223 0.449685 8 F dxz 362 -0.420815 13 C s 187 -0.417347 7 C pz 273 -0.412094 10 C py Vector 403 Occ=0.000000D+00 E= 9.086535D+00 MO Center= -5.7D-01, 8.4D-01, -8.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.252665 10 C s 271 1.135364 10 C s 77 0.874200 3 F dxy 43 -0.823897 2 C s 101 0.770013 4 C s 362 -0.711735 13 C s 80 0.635662 3 F dyz 19 -0.631344 1 F dxy 246 -0.572628 9 F s 180 -0.519493 7 C s Vector 404 Occ=0.000000D+00 E= 9.098067D+00 MO Center= 3.8D-01, -6.4D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.909195 14 F dxy 397 0.853550 14 F dxz 39 -0.567449 2 C s 180 0.548634 7 C s 402 -0.460555 14 F dxy 164 0.447858 6 F dxy 358 -0.445223 13 C s 425 -0.444604 15 F dxy 403 -0.440822 14 F dxz 428 -0.435191 15 F dyz Vector 405 Occ=0.000000D+00 E= 9.106088D+00 MO Center= 3.2D-01, 7.0D-02, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.110789 7 C s 39 -0.864377 2 C s 101 -0.700009 4 C s 455 0.673928 16 F dxz 275 0.662844 10 C s 180 0.620898 7 C s 362 -0.539352 13 C s 271 0.507266 10 C s 339 -0.507539 12 F dxz 397 0.489751 14 F dxz Vector 406 Occ=0.000000D+00 E= 9.114441D+00 MO Center= -8.0D-01, 3.3D-01, -3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.481273 13 C s 184 0.824068 7 C s 97 -0.806318 4 C s 19 0.708783 1 F dxy 180 -0.615717 7 C s 333 -0.525976 12 F s 185 -0.510591 7 C px 466 0.480804 17 H s 43 0.451469 2 C s 360 0.402001 13 C py Vector 407 Occ=0.000000D+00 E= 9.119445D+00 MO Center= -6.8D-01, 4.1D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.279092 4 C s 19 -1.049570 1 F dxy 358 -0.943186 13 C s 362 -0.778765 13 C s 164 -0.734257 6 F dxy 275 0.712322 10 C s 271 0.645843 10 C s 101 0.642024 4 C s 25 0.547169 1 F dxy 77 -0.548462 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.126000D+00 MO Center= 5.9D-01, -2.6D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.681978 4 C s 358 -1.660489 13 C s 271 1.264389 10 C s 354 0.635471 13 C s 93 0.618087 4 C s 43 -0.541116 2 C s 189 0.525103 7 C px 217 -0.508186 8 F s 275 -0.495165 10 C s 362 -0.496424 13 C s Vector 409 Occ=0.000000D+00 E= 9.134477D+00 MO Center= -3.5D-01, -1.9D-01, -4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.362567 10 C s 101 0.962251 4 C s 362 -0.760614 13 C s 338 -0.653385 12 F dxy 97 -0.629866 4 C s 43 -0.626326 2 C s 188 -0.625136 7 C s 39 -0.614319 2 C s 100 -0.526133 4 C pz 223 -0.523207 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.141050D+00 MO Center= 7.8D-01, 1.5D-01, -5.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.398066 10 C s 43 0.878495 2 C s 39 0.813569 2 C s 309 -0.724644 11 F dxy 186 -0.693149 7 C py 251 0.689531 9 F dxy 101 -0.666600 4 C s 252 0.640642 9 F dxz 225 0.596205 8 F dyz 362 -0.587631 13 C s Vector 411 Occ=0.000000D+00 E= 9.147331D+00 MO Center= 4.8D-01, -1.5D-01, 5.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.943169 4 C s 358 0.925698 13 C s 43 -0.821057 2 C s 188 0.655644 7 C s 304 0.619346 11 F s 354 -0.576305 13 C s 184 -0.562656 7 C s 271 -0.531770 10 C s 93 -0.505059 4 C s 339 -0.504248 12 F dxz Vector 412 Occ=0.000000D+00 E= 9.148646D+00 MO Center= -4.3D-01, 1.7D-01, -4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.501654 4 C s 39 -0.739193 2 C s 35 0.726134 2 C s 358 -0.727506 13 C s 184 0.711847 7 C s 354 0.666005 13 C s 77 -0.644144 3 F dxy 164 0.534632 6 F dxy 93 -0.513934 4 C s 19 -0.508912 1 F dxy Vector 413 Occ=0.000000D+00 E= 9.163810D+00 MO Center= -4.9D-01, 8.2D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.566638 4 C s 39 -1.116779 2 C s 97 1.041565 4 C s 358 0.862745 13 C s 42 -0.632533 2 C pz 338 -0.616898 12 F dxy 43 -0.591954 2 C s 188 -0.582048 7 C s 19 -0.521788 1 F dxy 81 -0.486756 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172378D+00 MO Center= 1.8D-01, -2.6D-01, 1.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.751599 10 C s 267 -1.244220 10 C s 275 1.073162 10 C s 39 0.660785 2 C s 101 -0.591648 4 C s 304 -0.572210 11 F s 333 -0.526475 12 F s 288 -0.495614 10 C dyy 285 -0.492265 10 C dxx 458 0.461505 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.181977D+00 MO Center= -8.8D-02, 2.7D-02, -4.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.708064 7 C s 97 -1.655003 4 C s 180 -1.242222 7 C s 271 -1.147802 10 C s 100 -0.815227 4 C pz 101 0.818710 4 C s 201 -0.798968 7 C dyy 275 0.762794 10 C s 203 -0.755846 7 C dzz 358 -0.726541 13 C s Vector 416 Occ=0.000000D+00 E= 9.186318D+00 MO Center= 7.6D-03, 1.1D-01, -2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.715894 7 C s 271 -1.780062 10 C s 180 -1.010408 7 C s 272 0.939399 10 C px 97 -0.674601 4 C s 100 0.654068 4 C pz 338 -0.645214 12 F dxy 273 -0.580898 10 C py 198 -0.554161 7 C dxx 201 -0.524032 7 C dyy Vector 417 Occ=0.000000D+00 E= 9.216251D+00 MO Center= 3.7D-02, -3.0D-01, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.039164 10 C s 39 1.985297 2 C s 358 -1.451874 13 C s 186 -0.875873 7 C py 35 -0.784675 2 C s 187 0.709285 7 C pz 267 0.707139 10 C s 242 0.697214 9 F s 97 0.653924 4 C s 275 -0.641467 10 C s Vector 418 Occ=0.000000D+00 E= 9.221199D+00 MO Center= 4.3D-01, -3.5D-01, -9.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.393208 4 C s 271 2.347320 10 C s 188 2.303458 7 C s 358 -1.460497 13 C s 275 -1.039451 10 C s 223 0.894394 8 F dxz 93 -0.767440 4 C s 155 -0.765050 6 F s 100 -0.759963 4 C pz 300 -0.748826 11 F s Vector 419 Occ=0.000000D+00 E= 9.225827D+00 MO Center= -1.1D-01, -1.1D-01, 6.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.513200 4 C s 271 -2.320104 10 C s 101 -1.138765 4 C s 358 1.131904 13 C s 93 -0.974246 4 C s 267 0.933172 10 C s 185 0.775856 7 C px 242 -0.750847 9 F s 213 0.720746 8 F s 275 0.671169 10 C s Vector 420 Occ=0.000000D+00 E= 9.241644D+00 MO Center= 6.2D-01, -2.8D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.623689 10 C s 97 1.592132 4 C s 184 -1.236859 7 C s 275 -0.854293 10 C s 359 -0.823145 13 C px 457 0.798621 16 F dyz 101 0.677173 4 C s 399 -0.639196 14 F dyz 43 -0.593376 2 C s 396 -0.586344 14 F dxy Vector 421 Occ=0.000000D+00 E= 9.257764D+00 MO Center= 6.5D-01, -1.0D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.176729 7 C s 271 -1.150650 10 C s 275 0.921194 10 C s 455 0.827601 16 F dxz 428 0.778937 15 F dyz 329 0.764785 12 F s 399 -0.671189 14 F dyz 188 -0.636809 7 C s 272 0.510864 10 C px 339 0.512255 12 F dxz Vector 422 Occ=0.000000D+00 E= 9.299487D+00 MO Center= -9.8D-01, 9.1D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.691894 4 C s 39 1.651993 2 C s 271 -1.026956 10 C s 93 -0.739920 4 C s 78 0.735712 3 F dxz 80 -0.710226 3 F dyz 184 -0.711298 7 C s 275 0.679560 10 C s 40 0.636400 2 C px 20 -0.603691 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308217D+00 MO Center= -1.2D+00, 3.0D-01, -6.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.121422 10 C s 184 -1.730998 7 C s 358 -1.394161 13 C s 97 1.271537 4 C s 20 -0.712560 1 F dxz 180 0.568273 7 C s 267 -0.564282 10 C s 19 -0.552626 1 F dxy 225 0.548496 8 F dyz 93 -0.498596 4 C s Vector 424 Occ=0.000000D+00 E= 9.317765D+00 MO Center= 2.3D-01, 8.3D-03, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.472511 7 C s 39 -0.706956 2 C s 274 0.702580 10 C pz 341 -0.669112 12 F dyz 271 -0.579478 10 C s 251 -0.529131 9 F dxy 310 -0.526561 11 F dxz 222 0.520869 8 F dxy 43 -0.510392 2 C s 180 -0.508355 7 C s Vector 425 Occ=0.000000D+00 E= 9.340118D+00 MO Center= 4.2D-01, 1.7D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.305727 7 C s 97 -1.086965 4 C s 341 0.879088 12 F dyz 362 -0.634251 13 C s 180 -0.578903 7 C s 347 -0.568580 12 F dyz 358 0.557523 13 C s 101 0.553725 4 C s 225 -0.544490 8 F dyz 275 0.509688 10 C s Vector 426 Occ=0.000000D+00 E= 9.375438D+00 MO Center= 2.8D-01, -3.7D-01, 3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.300795 7 C s 39 -1.507291 2 C s 271 1.510536 10 C s 358 -1.122661 13 C s 180 -0.992219 7 C s 310 0.848900 11 F dxz 267 -0.770438 10 C s 35 0.639457 2 C s 316 -0.562860 11 F dxz 399 -0.564227 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.421379D+00 MO Center= 6.9D-01, -3.3D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.368459 10 C s 184 2.285905 7 C s 97 1.441299 4 C s 39 -1.319836 2 C s 267 1.158092 10 C s 180 -1.070274 7 C s 399 0.708797 14 F dyz 310 0.663414 11 F dxz 358 -0.573796 13 C s 455 0.567950 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.431902D+00 MO Center= 2.1D-01, 2.7D-01, -5.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.145045 4 C s 271 -0.944678 10 C s 188 -0.901098 7 C s 275 -0.853333 10 C s 289 -0.762876 10 C dyz 310 -0.723558 11 F dxz 185 -0.718682 7 C px 184 0.695119 7 C s 55 -0.656099 2 C dxz 115 0.579733 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.453779D+00 MO Center= 6.9D-01, -3.3D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.089156 4 C s 271 -1.227369 10 C s 358 1.141486 13 C s 222 -1.066215 8 F dxy 341 -1.001831 12 F dyz 184 -0.974788 7 C s 93 -0.879112 4 C s 228 0.732649 8 F dxy 347 0.693145 12 F dyz 188 0.618853 7 C s Vector 430 Occ=0.000000D+00 E= 9.512213D+00 MO Center= -5.4D-01, -1.1D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.697058 7 C s 275 -1.250644 10 C s 115 1.123028 4 C dyz 113 -0.845425 4 C dxz 39 -0.732924 2 C s 57 0.686165 2 C dyz 271 0.660056 10 C s 199 0.643746 7 C dxy 200 -0.642542 7 C dxz 55 -0.610955 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549045D+00 MO Center= -6.5D-01, 6.9D-02, -8.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.996522 4 C s 188 1.975371 7 C s 39 -1.914872 2 C s 184 -1.922937 7 C s 101 -1.060543 4 C s 271 0.980568 10 C s 358 -0.935437 13 C s 116 -0.851099 4 C dzz 58 0.763769 2 C dzz 165 -0.737265 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579467D+00 MO Center= 3.0D-01, 5.3D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.848636 10 C s 271 -1.219327 10 C s 101 -1.189116 4 C s 97 1.076943 4 C s 358 0.876439 13 C s 39 -0.870544 2 C s 286 -0.825254 10 C dxy 184 0.815886 7 C s 188 -0.810756 7 C s 338 0.803205 12 F dxy Vector 433 Occ=0.000000D+00 E= 9.604870D+00 MO Center= 4.4D-02, 2.4D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.581187 4 C s 39 -1.091611 2 C s 271 -0.814710 10 C s 338 -0.813659 12 F dxy 286 0.777328 10 C dxy 225 -0.766661 8 F dyz 202 0.698550 7 C dyz 112 -0.638433 4 C dxy 267 0.628623 10 C s 344 0.628233 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.610479D+00 MO Center= -4.4D-01, -3.0D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.241464 4 C s 200 1.015083 7 C dxz 112 -0.888139 4 C dxy 113 0.841881 4 C dxz 93 -0.797349 4 C s 202 -0.706545 7 C dyz 39 -0.685027 2 C s 225 0.685011 8 F dyz 289 -0.670618 10 C dyz 252 -0.562881 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657007D+00 MO Center= 6.5D-01, -2.7D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.344658 13 C s 373 -1.157929 13 C dxy 372 -0.948834 13 C dxx 396 0.910405 14 F dxy 416 0.905615 15 F s 290 0.728860 10 C dzz 402 -0.732275 14 F dxy 287 0.658366 10 C dxz 426 -0.641934 15 F dxz 419 -0.583925 15 F pz Vector 436 Occ=0.000000D+00 E= 9.675469D+00 MO Center= 5.6D-01, -3.9D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.210582 13 C dyz 184 1.032214 7 C s 455 1.024908 16 F dxz 445 0.884682 16 F s 461 -0.862248 16 F dxz 275 0.849456 10 C s 289 0.835095 10 C dyz 373 0.834854 13 C dxy 271 -0.810844 10 C s 399 -0.798938 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737117D+00 MO Center= 1.1D-02, -1.4D-01, 7.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.921158 13 C s 184 2.687477 7 C s 271 -2.351186 10 C s 275 2.338762 10 C s 362 -1.591519 13 C s 97 -1.504057 4 C s 375 -1.443483 13 C dyy 39 1.316083 2 C s 372 -1.317300 13 C dxx 387 1.283126 14 F s Vector 438 Occ=0.000000D+00 E= 9.756301D+00 MO Center= -6.6D-01, 3.1D-01, -5.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.568337 13 C s 39 -2.993793 2 C s 275 1.940334 10 C s 97 1.630999 4 C s 68 -1.317972 3 F s 271 -1.272391 10 C s 362 -1.269100 13 C s 375 -1.270892 13 C dyy 372 -1.202364 13 C dxx 58 1.101784 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775515D+00 MO Center= -1.2D+00, 1.5D+00, -6.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.039373 1 F s 101 1.797573 4 C s 42 -1.609333 2 C pz 68 -1.613536 3 F s 100 -1.268216 4 C pz 43 -1.231689 2 C s 188 1.158259 7 C s 22 -1.130616 1 F dyz 38 -1.127652 2 C pz 57 -1.113385 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.796154D+00 MO Center= 4.7D-01, -2.1D-02, 1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.006831 11 F s 362 1.611581 13 C s 329 -1.579326 12 F s 188 -1.559166 7 C s 275 -1.502067 10 C s 273 1.389642 10 C py 155 1.315393 6 F s 97 -1.199636 4 C s 304 1.178868 11 F s 43 1.130158 2 C s Vector 441 Occ=0.000000D+00 E= 9.806560D+00 MO Center= 2.9D-01, 2.3D-01, 6.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.580779 12 F s 126 -1.775631 5 F s 273 -1.683336 10 C py 242 1.525099 9 F s 100 1.466801 4 C pz 331 -1.365790 12 F py 155 1.283026 6 F s 416 1.197163 15 F s 186 -1.167601 7 C py 333 1.157159 12 F s Vector 442 Occ=0.000000D+00 E= 9.819864D+00 MO Center= -1.8D-02, -1.1D-01, 1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.761015 10 C s 126 2.188018 5 F s 300 1.850854 11 F s 100 -1.457533 4 C pz 272 -1.310095 10 C px 285 -1.241603 10 C dxx 416 1.223352 15 F s 101 -1.073881 4 C s 184 -1.048877 7 C s 288 -1.015793 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.832734D+00 MO Center= 3.4D-01, -9.6D-01, -6.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.925565 8 F s 186 2.385863 7 C py 39 -1.907620 2 C s 271 -1.780849 10 C s 242 -1.657468 9 F s 215 1.522231 8 F py 184 1.487860 7 C s 97 1.431785 4 C s 201 -1.272306 7 C dyy 101 -1.179364 4 C s Vector 444 Occ=0.000000D+00 E= 9.848763D+00 MO Center= -2.4D-01, -3.5D-01, 2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.249000 4 C s 155 1.981865 6 F s 387 1.623819 14 F s 360 1.444956 13 C py 68 1.156711 3 F s 116 -1.127413 4 C dzz 445 -1.117414 16 F s 271 -1.103362 10 C s 300 -1.002577 11 F s 100 0.997112 4 C pz Vector 445 Occ=0.000000D+00 E= 9.856064D+00 MO Center= 7.0D-01, -1.4D-01, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.269503 7 C s 242 2.609635 9 F s 416 -2.073816 15 F s 358 -2.004647 13 C s 187 1.697843 7 C pz 359 1.677901 13 C px 101 -1.473564 4 C s 43 1.445244 2 C s 203 -1.298511 7 C dzz 449 1.202428 16 F s Vector 446 Occ=0.000000D+00 E= 9.868364D+00 MO Center= 5.3D-01, -3.7D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.219642 7 C s 184 -1.743698 7 C s 213 -1.608165 8 F s 445 1.592606 16 F s 242 -1.547880 9 F s 271 1.528300 10 C s 300 1.193330 11 F s 359 1.016525 13 C px 201 0.993918 7 C dyy 362 -0.993793 13 C s Vector 447 Occ=0.000000D+00 E= 9.878942D+00 MO Center= 6.7D-01, -3.2D-01, 5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.495323 10 C s 97 -2.187927 4 C s 275 -2.166073 10 C s 300 1.873153 11 F s 387 1.833469 14 F s 155 -1.404863 6 F s 272 -1.328755 10 C px 285 -1.293635 10 C dxx 358 -1.273559 13 C s 329 1.237781 12 F s Vector 448 Occ=0.000000D+00 E= 2.298800D+01 MO Center= -9.3D-01, 1.2D+00, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.625209 3 F s 275 -5.636434 10 C s 101 -4.360971 4 C s 6 -4.275353 1 F s 188 4.240103 7 C s 68 3.933596 3 F s 10 -3.064269 1 F s 362 2.615137 13 C s 383 2.470279 14 F s 43 2.247712 2 C s Vector 449 Occ=0.000000D+00 E= 2.301587D+01 MO Center= 1.2D+00, 3.9D-03, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.694612 15 F s 416 4.945572 15 F s 441 -3.883637 16 F s 445 -2.846413 16 F s 424 -2.702297 15 F dxx 427 -2.688345 15 F dyy 429 -2.698250 15 F dzz 296 2.619874 11 F s 275 -2.534877 10 C s 433 -2.282165 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306270D+01 MO Center= 2.5D-01, -5.0D-01, 1.4D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.691486 14 F s 101 -5.120184 4 C s 387 4.278765 14 F s 441 -3.334984 16 F s 412 -3.151840 15 F s 445 -2.421509 16 F s 416 -2.361698 15 F s 395 -2.300863 14 F dxx 398 -2.306756 14 F dyy 400 -2.298356 14 F dzz Vector 451 Occ=0.000000D+00 E= 2.316519D+01 MO Center= -1.3D-01, -1.7D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.181243 6 F s 296 4.283212 11 F s 155 3.978210 6 F s 300 3.335800 11 F s 64 -3.296679 3 F s 188 -3.063837 7 C s 101 2.661989 4 C s 68 -2.385649 3 F s 43 -2.229665 2 C s 163 -2.099867 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323308D+01 MO Center= -1.7D-01, 1.5D-01, -9.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.716373 9 F s 242 4.189272 9 F s 6 4.067916 1 F s 209 -3.243224 8 F s 10 3.017161 1 F s 213 -2.892659 8 F s 43 2.596109 2 C s 151 2.340388 6 F s 64 2.291014 3 F s 155 2.112223 6 F s Vector 453 Occ=0.000000D+00 E= 2.327736D+01 MO Center= 3.5D-01, 1.2D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.562658 11 F s 300 4.047190 11 F s 325 -3.130173 12 F s 64 3.006782 3 F s 151 -2.998610 6 F s 329 -2.805209 12 F s 155 -2.679053 6 F s 43 2.625395 2 C s 122 2.555663 5 F s 126 2.455984 5 F s Vector 454 Occ=0.000000D+00 E= 2.331361D+01 MO Center= -8.2D-02, -2.6D-01, 4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.929990 8 F s 6 3.690332 1 F s 213 3.620543 8 F s 383 3.597576 14 F s 275 -3.440016 10 C s 10 3.167405 1 F s 188 3.049284 7 C s 441 3.046955 16 F s 387 2.986119 14 F s 362 2.513602 13 C s Vector 455 Occ=0.000000D+00 E= 2.336420D+01 MO Center= 4.3D-02, -1.4D-01, 7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.009627 16 F s 445 4.166490 16 F s 383 3.312262 14 F s 238 3.135560 9 F s 242 2.880382 9 F s 6 -2.728475 1 F s 387 2.738352 14 F s 362 2.672526 13 C s 101 -2.365879 4 C s 209 -2.362374 8 F s Vector 456 Occ=0.000000D+00 E= 2.348572D+01 MO Center= 1.8D-01, -4.4D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.770905 7 C s 101 -9.392510 4 C s 275 -8.836004 10 C s 209 4.036343 8 F s 238 4.015500 9 F s 122 -3.610205 5 F s 213 3.320655 8 F s 242 3.313299 9 F s 325 -3.173483 12 F s 126 -3.123241 5 F s Vector 457 Occ=0.000000D+00 E= 2.352009D+01 MO Center= -3.1D-01, -1.3D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.428590 4 C s 275 -11.370704 10 C s 43 -6.272267 2 C s 122 5.155803 5 F s 362 5.092963 13 C s 126 4.895119 5 F s 325 -4.205026 12 F s 329 -3.962263 12 F s 97 -3.083856 4 C s 151 3.089698 6 F s Vector 458 Occ=0.000000D+00 E= 2.354916D+01 MO Center= 4.3D-01, 1.6D-02, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.644154 7 C s 362 -5.765181 13 C s 275 5.278817 10 C s 325 4.317832 12 F s 329 4.123312 12 F s 184 -4.032677 7 C s 238 3.655078 9 F s 242 3.670312 9 F s 209 3.602841 8 F s 43 -3.561327 2 C s Vector 459 Occ=0.000000D+00 E= 3.557408D+01 MO Center= -8.3D-01, 3.3D-01, -7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.646444 2 C s 97 6.921153 4 C s 184 6.151210 7 C s 35 3.354648 2 C s 358 3.172686 13 C s 271 3.122633 10 C s 31 -3.017056 2 C s 93 2.324250 4 C s 56 -2.259063 2 C dyy 89 -2.260698 4 C s Vector 460 Occ=0.000000D+00 E= 3.579403D+01 MO Center= 1.0D-01, 2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.081031 10 C s 39 -7.980275 2 C s 358 6.026345 13 C s 184 4.086324 7 C s 263 -2.888024 10 C s 267 2.698965 10 C s 290 -2.613794 10 C dzz 31 2.553756 2 C s 285 -2.470206 10 C dxx 354 2.422218 13 C s Vector 461 Occ=0.000000D+00 E= 3.600702D+01 MO Center= -2.3D-01, -9.3D-02, 3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.567574 13 C s 97 -8.767727 4 C s 39 7.969714 2 C s 184 -3.568227 7 C s 350 -3.154068 13 C s 375 -2.958788 13 C dyy 377 -2.963241 13 C dzz 372 -2.933279 13 C dxx 89 2.503916 4 C s 111 2.414036 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635926D+01 MO Center= -3.1D-01, -1.7D-01, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.722355 4 C s 358 8.284958 13 C s 184 -6.638169 7 C s 39 -5.613898 2 C s 271 -5.448955 10 C s 89 -3.151762 4 C s 116 -3.020910 4 C dzz 114 -2.945406 4 C dyy 111 -2.911546 4 C dxx 93 2.399134 4 C s Vector 463 Occ=0.000000D+00 E= 3.638679D+01 MO Center= 5.9D-01, -1.7D-01, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.405951 7 C s 271 -11.842284 10 C s 358 4.583207 13 C s 97 -3.400047 4 C s 39 -3.264166 2 C s 176 -3.273024 7 C s 201 -3.174537 7 C dyy 198 -3.145972 7 C dxx 203 -3.107951 7 C dzz 263 3.026851 10 C s Vector 464 Occ=0.000000D+00 E= 8.518011D+01 MO Center= -7.7D-01, 1.2D+00, -5.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.709720 10 C s 101 3.841131 4 C s 64 -3.468767 3 F s 188 -3.469112 7 C s 68 -3.387738 3 F s 60 2.819235 3 F s 6 2.724720 1 F s 10 2.696588 1 F s 362 -2.417063 13 C s 2 -2.225134 1 F s Vector 465 Occ=0.000000D+00 E= 8.526032D+01 MO Center= 9.6D-01, 7.9D-02, 1.9D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -3.852506 15 F s 275 3.715154 10 C s 412 -3.707544 15 F s 408 3.027922 15 F s 445 2.655334 16 F s 441 2.550268 16 F s 188 -2.424435 7 C s 437 -2.097739 16 F s 407 -1.982556 15 F s 101 1.826886 4 C s Vector 466 Occ=0.000000D+00 E= 8.542893D+01 MO Center= 2.8D-01, -6.0D-01, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.192920 4 C s 387 -3.760584 14 F s 383 -3.564939 14 F s 379 2.917775 14 F s 416 2.274328 15 F s 43 -2.257883 2 C s 412 2.150917 15 F s 445 2.057092 16 F s 441 2.028149 16 F s 378 -1.906901 14 F s Vector 467 Occ=0.000000D+00 E= 8.577548D+01 MO Center= -2.1D-01, -1.4D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.527665 6 F s 151 3.245137 6 F s 300 2.793771 11 F s 147 -2.650527 6 F s 296 2.553002 11 F s 68 -2.117785 3 F s 188 -2.107744 7 C s 64 -2.081502 3 F s 292 -2.089497 11 F s 43 -1.962614 2 C s Vector 468 Occ=0.000000D+00 E= 8.607435D+01 MO Center= -3.8D-01, 4.6D-01, -7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.285750 9 F s 43 3.081212 2 C s 10 2.973719 1 F s 6 2.795979 1 F s 238 2.571962 9 F s 2 -2.254846 1 F s 68 2.264700 3 F s 234 -2.159984 9 F s 64 1.995034 3 F s 362 -2.004242 13 C s Vector 469 Occ=0.000000D+00 E= 8.623714D+01 MO Center= 4.8D-01, -8.8D-02, -3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.510629 11 F s 296 2.776139 11 F s 329 -2.572436 12 F s 155 -2.472665 6 F s 43 2.376479 2 C s 292 -2.312998 11 F s 126 2.104988 5 F s 213 2.111522 8 F s 325 -1.982907 12 F s 151 -1.955027 6 F s Vector 470 Occ=0.000000D+00 E= 8.639744D+01 MO Center= -6.6D-03, -2.7D-01, -1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.787072 8 F s 275 -3.622510 10 C s 10 3.067007 1 F s 209 2.894366 8 F s 188 2.640184 7 C s 6 2.540941 1 F s 205 -2.421751 8 F s 2 -2.096806 1 F s 362 2.002617 13 C s 387 1.946213 14 F s Vector 471 Occ=0.000000D+00 E= 8.651105D+01 MO Center= 1.9D-01, -2.7D-01, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.327375 16 F s 441 3.690617 16 F s 101 -3.440014 4 C s 437 -3.012098 16 F s 362 2.975323 13 C s 387 2.745970 14 F s 188 2.507013 7 C s 242 2.490487 9 F s 383 2.379533 14 F s 238 1.967340 9 F s Vector 472 Occ=0.000000D+00 E= 8.691838D+01 MO Center= 2.7D-01, -3.8D-01, -6.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.294661 7 C s 275 -9.055438 10 C s 101 -8.586764 4 C s 213 2.863856 8 F s 242 2.867289 9 F s 126 -2.635143 5 F s 329 -2.603624 12 F s 209 2.533598 8 F s 238 2.515948 9 F s 122 -2.168511 5 F s Vector 473 Occ=0.000000D+00 E= 8.707585D+01 MO Center= -2.2D-01, -5.3D-02, -1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.372424 4 C s 275 -11.301127 10 C s 43 -5.688888 2 C s 362 5.401074 13 C s 126 4.327702 5 F s 329 -3.894886 12 F s 122 3.216617 5 F s 325 -2.920585 12 F s 97 -2.691943 4 C s 118 -2.682569 5 F s Vector 474 Occ=0.000000D+00 E= 8.720976D+01 MO Center= 3.0D-01, -1.4D-01, -4.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.054116 7 C s 362 -4.960564 13 C s 184 -3.907027 7 C s 43 -3.849010 2 C s 275 3.733731 10 C s 242 3.568025 9 F s 329 3.454455 12 F s 213 3.368960 8 F s 126 2.985726 5 F s 325 2.489152 12 F s center of mass -------------- x = 0.03819430 y = -0.00096606 z = 0.03297876 moments of inertia (a.u.) ------------------ 3455.277244062717 325.192764027036 -783.600205039330 325.192764027036 3958.527568572132 237.850202669255 -783.600205039330 237.850202669255 2946.615997605614 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.677662 -1.200412 -1.200412 1.723163 1 0 1 0 0.096453 -0.486365 -0.486365 1.069183 1 0 0 1 -0.076635 -1.330790 -1.330790 2.584946 2 2 0 0 -60.223082 -449.675183 -449.675183 839.127285 2 1 1 0 -1.478779 80.380609 80.380609 -162.239998 2 1 0 1 1.953459 -190.598570 -190.598570 383.150598 2 0 2 0 -65.731332 -324.422773 -324.422773 583.114214 2 0 1 1 -0.566578 58.101892 58.101892 -116.770362 2 0 0 2 -65.207579 -566.817550 -566.817550 1068.427521 Line search: step= 1.00 grad=-3.0D-05 hess= 7.6D-06 energy= -1289.819187 mode=downhill new step= 1.96 predicted energy= -1289.819194 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58368128 1.84361127 0.10889904 2 C 6.0000 -1.73774258 1.18503962 -1.06150207 3 F 9.0000 -1.10875057 1.87648831 -2.03779454 4 C 6.0000 -1.17182274 -0.24828554 -0.95983801 5 F 9.0000 -1.79306165 -0.85875292 0.07687579 6 F 9.0000 -1.54184126 -0.87907974 -2.10109301 7 C 6.0000 0.36526211 -0.48647217 -0.82315810 8 F 9.0000 0.54611247 -1.82461905 -0.84452850 9 F 9.0000 0.96162732 0.04304858 -1.91224731 10 C 6.0000 1.15301773 0.07732448 0.40750873 11 F 9.0000 2.42994707 -0.32396920 0.24038133 12 F 9.0000 1.11606998 1.42329466 0.36504240 13 C 6.0000 0.72368553 -0.36689561 1.83938413 14 F 9.0000 0.60107435 -1.69345330 1.91086402 15 F 9.0000 1.66317067 0.02625922 2.70142342 16 F 9.0000 -0.43183545 0.19787218 2.18883504 17 H 1.0000 -2.80064076 1.11250292 -1.29593445 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1488.4936196662 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.7446787281 1.0451460718 2.6236064379 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 208.1 Time prior to 1st pass: 208.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8190677122 -2.78D+03 1.84D-04 7.37D-04 209.9 d= 0,ls=0.0,diis 2 -1289.8191939174 -1.26D-04 1.14D-05 9.00D-06 211.8 d= 0,ls=0.0,diis 3 -1289.8191949462 -1.03D-06 2.31D-06 1.17D-06 213.6 d= 0,ls=0.0,diis 4 -1289.8191949786 -3.24D-08 1.04D-06 7.45D-07 215.4 Total DFT energy = -1289.819194978602 One electron energy = -4754.298186603135 Coulomb energy = 2118.653439014540 Exchange-Corr. energy = -142.668067056252 Nuclear repulsion energy = 1488.493619666245 Numeric. integr. density = 129.999999277427 Total iterative time = 7.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475955D+01 MO Center= 6.0D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466845 14 F s 387 0.027545 14 F s Vector 2 Occ=2.000000D+00 E=-2.475909D+01 MO Center= -4.3D-01, 2.0D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466808 16 F s 445 0.028049 16 F s Vector 3 Occ=2.000000D+00 E=-2.475764D+01 MO Center= 1.7D+00, 2.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466900 15 F s 275 -0.026705 10 C s 416 0.026225 15 F s Vector 4 Occ=2.000000D+00 E=-2.475662D+01 MO Center= 1.1D+00, 1.4D+00, 3.7D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056110 10 C s 329 0.031949 12 F s 362 -0.028837 13 C s Vector 5 Occ=2.000000D+00 E=-2.475611D+01 MO Center= -1.8D+00, -8.6D-01, 7.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466695 5 F s 101 0.057709 4 C s 126 0.031776 5 F s 43 -0.028534 2 C s Vector 6 Occ=2.000000D+00 E=-2.475451D+01 MO Center= 2.4D+00, -3.2D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466780 11 F s 275 0.043757 10 C s 300 0.029723 11 F s Vector 7 Occ=2.000000D+00 E=-2.475328D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548674 6 F s 147 0.466731 6 F s 101 0.044558 4 C s 155 0.029456 6 F s Vector 8 Occ=2.000000D+00 E=-2.475322D+01 MO Center= 5.5D-01, -1.8D+00, -8.4D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548687 8 F s 205 0.466661 8 F s 188 0.053139 7 C s 213 0.031581 8 F s Vector 9 Occ=2.000000D+00 E=-2.475278D+01 MO Center= 9.6D-01, 4.3D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052107 7 C s 242 0.031615 9 F s Vector 10 Occ=2.000000D+00 E=-2.474107D+01 MO Center= -1.6D+00, 1.8D+00, 1.1D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466840 1 F s 10 0.027057 1 F s Vector 11 Occ=2.000000D+00 E=-2.474080D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548721 3 F s 60 0.466892 3 F s 68 0.026071 3 F s Vector 12 Occ=2.000000D+00 E=-1.047903D+01 MO Center= 7.2D-01, -3.7D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453209 13 C s 358 0.100250 13 C s 377 -0.026097 13 C dzz 375 -0.025292 13 C dyy 372 -0.025126 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042368D+01 MO Center= 1.1D+00, 4.4D-02, 3.4D-01, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.548580 10 C s 263 0.439502 10 C s 175 0.137176 7 C s 176 0.109983 7 C s 271 0.098011 10 C s 290 -0.026606 10 C dzz 285 -0.025118 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042330D+01 MO Center= 4.1D-01, -4.5D-01, -7.5D-01, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.548558 7 C s 176 0.439416 7 C s 262 -0.137244 10 C s 263 -0.109849 10 C s 184 0.098817 7 C s 271 -0.030583 10 C s 198 -0.026171 7 C dxx 203 -0.025539 7 C dzz 201 -0.025008 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041656D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565424 4 C s 89 0.452982 4 C s 97 0.106194 4 C s 111 -0.027126 4 C dxx 114 -0.026898 4 C dyy 116 -0.026260 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039495D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453144 2 C s 39 0.091287 2 C s Vector 17 Occ=2.000000D+00 E=-1.368276D+00 MO Center= 7.1D-01, -3.9D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.278895 16 F s 383 0.275262 14 F s 412 0.276352 15 F s 445 0.215621 16 F s 387 0.213215 14 F s 354 0.210105 13 C s 416 0.207439 15 F s 296 0.099036 11 F s 325 0.098330 12 F s 437 -0.094098 16 F s Vector 18 Occ=2.000000D+00 E=-1.341422D+00 MO Center= 1.1D-01, -4.9D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.239055 8 F s 238 0.239405 9 F s 151 0.199096 6 F s 213 0.198116 8 F s 242 0.198215 9 F s 122 0.189628 5 F s 155 0.163726 6 F s 126 0.156920 5 F s 296 0.150760 11 F s 180 0.149657 7 C s Vector 19 Occ=2.000000D+00 E=-1.326818D+00 MO Center= 7.9D-02, -8.6D-03, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.260274 12 F s 296 -0.257872 11 F s 122 0.248285 5 F s 151 0.228851 6 F s 300 -0.203173 11 F s 329 -0.203723 12 F s 126 0.196900 5 F s 155 0.183528 6 F s 101 0.137900 4 C s 267 -0.126901 10 C s Vector 20 Occ=2.000000D+00 E=-1.312439D+00 MO Center= 1.8D-01, 1.4D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.267880 8 F s 238 0.240392 9 F s 325 -0.216434 12 F s 213 0.198614 8 F s 6 -0.195972 1 F s 242 0.184028 9 F s 64 -0.177652 3 F s 329 -0.158742 12 F s 296 -0.154880 11 F s 10 -0.149220 1 F s Vector 21 Occ=2.000000D+00 E=-1.304680D+00 MO Center= -1.2D+00, 9.4D-01, -9.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.312511 3 F s 6 0.306189 1 F s 68 0.230952 3 F s 10 0.226697 1 F s 122 -0.202052 5 F s 151 -0.169397 6 F s 126 -0.147517 5 F s 238 0.133729 9 F s 35 0.127371 2 C s 155 -0.120335 6 F s Vector 22 Occ=2.000000D+00 E=-1.278678D+00 MO Center= 4.3D-01, -3.6D-01, 1.6D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.395884 16 F s 383 -0.327749 14 F s 445 0.277268 16 F s 387 -0.224472 14 F s 296 -0.184725 11 F s 325 0.158551 12 F s 437 -0.130994 16 F s 300 -0.129810 11 F s 329 0.111269 12 F s 379 0.108209 14 F s Vector 23 Occ=2.000000D+00 E=-1.274380D+00 MO Center= 1.1D+00, -4.0D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.466240 15 F s 416 0.325324 15 F s 383 -0.298162 14 F s 387 -0.213638 14 F s 408 -0.153850 15 F s 441 -0.146934 16 F s 275 -0.108401 10 C s 445 -0.103958 16 F s 407 -0.099990 15 F s 379 0.098699 14 F s Vector 24 Occ=2.000000D+00 E=-1.268419D+00 MO Center= -2.4D-01, -5.8D-01, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.287849 6 F s 209 -0.249395 8 F s 122 -0.241488 5 F s 238 0.222853 9 F s 155 0.215449 6 F s 213 -0.184731 8 F s 126 -0.178173 5 F s 242 0.168583 9 F s 296 -0.154325 11 F s 325 0.141729 12 F s Vector 25 Occ=2.000000D+00 E=-1.264892D+00 MO Center= 3.3D-01, -3.5D-02, 6.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.303266 11 F s 325 -0.263802 12 F s 151 0.239443 6 F s 122 -0.222500 5 F s 300 0.216632 11 F s 441 0.193134 16 F s 329 -0.190406 12 F s 155 0.164141 6 F s 126 -0.159179 5 F s 445 0.136547 16 F s Vector 26 Occ=2.000000D+00 E=-1.261383D+00 MO Center= 5.0D-01, -5.1D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.325124 8 F s 238 -0.325172 9 F s 213 0.238630 8 F s 242 -0.238535 9 F s 325 0.201629 12 F s 122 -0.179412 5 F s 296 -0.179827 11 F s 151 0.154732 6 F s 329 0.151843 12 F s 126 -0.135590 5 F s Vector 27 Occ=2.000000D+00 E=-1.248909D+00 MO Center= -1.4D+00, 1.6D+00, -9.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.401237 3 F s 6 0.396451 1 F s 10 0.276795 1 F s 68 -0.277745 3 F s 60 0.132162 3 F s 2 -0.130751 1 F s 151 0.126626 6 F s 122 -0.123053 5 F s 126 -0.093421 5 F s 155 0.093183 6 F s Vector 28 Occ=2.000000D+00 E=-8.602525D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289774 7 C s 267 0.265439 10 C s 93 0.244163 4 C s 275 -0.177664 10 C s 101 -0.162598 4 C s 43 0.155111 2 C s 362 0.143300 13 C s 354 0.135050 13 C s 188 -0.125482 7 C s 209 -0.121673 8 F s Vector 29 Occ=2.000000D+00 E=-8.214687D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.276000 4 C s 267 -0.253411 10 C s 35 0.241088 2 C s 354 -0.217532 13 C s 101 -0.191118 4 C s 275 0.170949 10 C s 151 -0.119974 6 F s 296 0.108133 11 F s 122 -0.104836 5 F s 155 -0.103126 6 F s Vector 30 Occ=2.000000D+00 E=-7.756590D-01 MO Center= -1.5D-01, 5.8D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.329623 7 C s 180 -0.292824 7 C s 35 0.253436 2 C s 354 0.248385 13 C s 362 -0.196731 13 C s 238 0.113902 9 F s 209 0.113005 8 F s 270 0.111660 10 C pz 213 0.105163 8 F s 412 -0.104373 15 F s Vector 31 Occ=2.000000D+00 E=-7.337620D-01 MO Center= 4.4D-02, -3.1D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.479283 10 C s 101 -0.343230 4 C s 362 -0.320833 13 C s 354 0.242818 13 C s 43 0.223450 2 C s 267 -0.201563 10 C s 35 -0.200106 2 C s 93 0.182564 4 C s 181 -0.123725 7 C px 412 -0.099032 15 F s Vector 32 Occ=2.000000D+00 E=-6.960969D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.463772 7 C s 101 -0.421104 4 C s 275 -0.353440 10 C s 93 0.170930 4 C s 180 -0.168524 7 C s 362 0.163296 13 C s 43 0.144254 2 C s 354 -0.140241 13 C s 267 0.138178 10 C s 35 -0.127677 2 C s Vector 33 Occ=2.000000D+00 E=-6.637745D-01 MO Center= 2.5D-03, -9.7D-02, 5.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.267925 4 C s 188 -0.233894 7 C s 43 -0.180973 2 C s 275 0.180119 10 C s 270 0.131874 10 C pz 357 -0.117732 13 C pz 94 0.112483 4 C px 35 0.111818 2 C s 125 0.111600 5 F pz 93 -0.108312 4 C s Vector 34 Occ=2.000000D+00 E=-6.538670D-01 MO Center= 8.8D-01, -1.7D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.193353 7 C s 362 -0.191788 13 C s 275 0.137952 10 C s 413 0.137268 15 F px 415 0.116774 15 F pz 268 -0.114859 10 C px 412 0.111690 15 F s 357 -0.109900 13 C pz 355 -0.106965 13 C px 416 0.107324 15 F s Vector 35 Occ=2.000000D+00 E=-6.514366D-01 MO Center= 4.6D-01, -1.9D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.349226 7 C s 275 -0.308687 10 C s 442 0.185546 16 F px 327 -0.146593 12 F py 446 0.139049 16 F px 356 0.133689 13 C py 362 0.128865 13 C s 438 0.129032 16 F px 385 -0.128087 14 F py 445 -0.124358 16 F s Vector 36 Occ=2.000000D+00 E=-6.404008D-01 MO Center= -2.9D-01, -4.1D-01, -3.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.390953 4 C s 43 -0.274304 2 C s 211 -0.161801 8 F py 125 0.131524 5 F pz 97 0.129680 4 C s 215 -0.128026 8 F py 442 -0.122396 16 F px 385 0.119163 14 F py 182 0.114610 7 C py 207 -0.112397 8 F py Vector 37 Occ=2.000000D+00 E=-6.338703D-01 MO Center= -1.8D-01, 1.7D-01, -9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.308741 7 C s 275 -0.303859 10 C s 9 -0.131809 1 F pz 37 0.132339 2 C py 184 0.120556 7 C s 95 -0.118219 4 C py 39 -0.117602 2 C s 385 0.115943 14 F py 13 -0.106930 1 F pz 241 -0.095815 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311933D-01 MO Center= -3.5D-01, -2.2D-01, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.200869 4 C s 96 -0.152495 4 C pz 413 0.121485 15 F px 153 0.117920 6 F py 188 -0.118008 7 C s 154 0.114875 6 F pz 355 -0.108462 13 C px 415 0.106573 15 F pz 123 -0.104649 5 F px 416 0.102498 15 F s Vector 39 Occ=2.000000D+00 E=-6.133472D-01 MO Center= -2.9D-01, 3.1D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.211093 10 C s 67 0.127082 3 F pz 124 -0.110386 5 F py 183 0.110894 7 C pz 43 -0.109833 2 C s 327 0.108540 12 F py 38 -0.106766 2 C pz 154 0.103950 6 F pz 362 -0.102016 13 C s 68 -0.101011 3 F s Vector 40 Occ=2.000000D+00 E=-6.092092D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225561 11 F px 301 0.166157 11 F px 293 0.155548 11 F px 268 -0.153252 10 C px 101 -0.138420 4 C s 327 -0.136685 12 F py 275 0.131198 10 C s 300 0.124371 11 F s 43 0.107614 2 C s 188 -0.104153 7 C s Vector 41 Occ=2.000000D+00 E=-6.009570D-01 MO Center= -3.4D-02, -9.8D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.232332 4 C s 241 -0.183989 9 F pz 211 0.180520 8 F py 188 -0.156610 7 C s 245 -0.134870 9 F pz 9 0.133768 1 F pz 182 -0.131644 7 C py 215 0.128568 8 F py 237 -0.126977 9 F pz 275 -0.125499 10 C s Vector 42 Occ=2.000000D+00 E=-5.891378D-01 MO Center= -8.4D-01, 7.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.194624 2 C px 67 0.167474 3 F pz 43 -0.155433 2 C s 7 0.152179 1 F px 39 -0.143496 2 C s 71 0.134021 3 F pz 32 0.131453 2 C px 211 0.130794 8 F py 11 0.128730 1 F px 63 0.115757 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873401D-01 MO Center= -1.2D+00, 6.9D-01, -9.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.206992 7 C s 9 -0.174909 1 F pz 38 0.168004 2 C pz 275 -0.148266 10 C s 8 -0.139356 1 F py 65 0.138961 3 F px 154 0.135632 6 F pz 13 -0.130650 1 F pz 96 -0.126678 4 C pz 5 -0.120269 1 F pz Vector 44 Occ=2.000000D+00 E=-5.289271D-01 MO Center= 1.1D+00, -1.2D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.341403 10 C s 188 -0.275626 7 C s 326 0.192628 12 F px 101 0.189868 4 C s 362 -0.175592 13 C s 330 0.169526 12 F px 298 0.161262 11 F py 415 -0.155612 15 F pz 302 0.138977 11 F py 322 0.135120 12 F px Vector 45 Occ=2.000000D+00 E=-5.224286D-01 MO Center= -3.1D-03, -4.2D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227958 4 C s 43 -0.162686 2 C s 299 0.158481 11 F pz 152 -0.155799 6 F px 444 0.154122 16 F pz 123 -0.148792 5 F px 239 -0.148826 9 F px 448 0.140224 16 F pz 303 0.137772 11 F pz 127 -0.136954 5 F px Vector 46 Occ=2.000000D+00 E=-5.152061D-01 MO Center= 5.1D-01, -5.1D-01, 1.7D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.352078 7 C s 275 -0.271598 10 C s 443 -0.219287 16 F py 386 0.196652 14 F pz 447 -0.184892 16 F py 390 0.163349 14 F pz 439 -0.153024 16 F py 278 0.148956 10 C pz 384 -0.139372 14 F px 299 0.136485 11 F pz Vector 47 Occ=2.000000D+00 E=-5.147194D-01 MO Center= 3.0D-01, -2.9D-01, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.385504 7 C s 101 -0.304096 4 C s 444 0.221899 16 F pz 448 0.185725 16 F pz 414 0.158554 15 F py 440 0.154346 16 F pz 384 -0.144149 14 F px 328 0.140163 12 F pz 275 -0.137579 10 C s 418 0.134549 15 F py Vector 48 Occ=2.000000D+00 E=-5.068746D-01 MO Center= -1.6D-01, -2.6D-01, 2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.194280 14 F px 153 0.167233 6 F py 388 0.166636 14 F px 157 0.144888 6 F py 380 0.135769 14 F px 8 0.131085 1 F py 149 0.116345 6 F py 12 0.115710 1 F py 212 0.115193 8 F pz 442 0.110343 16 F px Vector 49 Occ=2.000000D+00 E=-5.013623D-01 MO Center= -1.4D-01, 3.5D-01, -5.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.425646 4 C s 188 -0.427051 7 C s 328 0.232902 12 F pz 189 0.213503 7 C px 332 0.206154 12 F pz 102 0.184186 4 C px 124 -0.164606 5 F py 324 0.162921 12 F pz 8 -0.140973 1 F py 128 -0.139767 5 F py Vector 50 Occ=2.000000D+00 E=-4.925318D-01 MO Center= 1.5D-01, 6.1D-02, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.297184 7 C s 101 -0.207588 4 C s 328 -0.158353 12 F pz 66 -0.151944 3 F py 210 0.150528 8 F px 332 -0.139595 12 F pz 70 -0.134037 3 F py 214 0.126441 8 F px 275 -0.124515 10 C s 386 -0.116149 14 F pz Vector 51 Occ=2.000000D+00 E=-4.873883D-01 MO Center= -1.0D+00, -4.3D-01, -8.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.490314 10 C s 188 -0.339825 7 C s 362 -0.242696 13 C s 152 0.222930 6 F px 123 -0.192033 5 F px 156 0.188272 6 F px 101 0.186786 4 C s 153 -0.177596 6 F py 127 -0.169012 5 F px 124 0.162625 5 F py Vector 52 Occ=2.000000D+00 E=-4.855181D-01 MO Center= 8.1D-01, -2.6D-02, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.581965 4 C s 43 -0.309904 2 C s 299 -0.239111 11 F pz 239 -0.221299 9 F px 303 -0.208488 11 F pz 243 -0.193726 9 F px 295 -0.167008 11 F pz 235 -0.154807 9 F px 444 -0.146947 16 F pz 448 -0.134044 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800896D-01 MO Center= 1.7D-01, -1.5D-01, 6.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.346218 10 C s 188 -0.265667 7 C s 386 -0.178492 14 F pz 390 -0.164153 14 F pz 413 -0.153409 15 F px 414 -0.144403 15 F py 212 0.135830 8 F pz 216 0.126052 8 F pz 382 -0.125474 14 F pz 418 -0.124360 15 F py Vector 54 Occ=2.000000D+00 E=-4.738563D-01 MO Center= 4.0D-01, -2.4D-01, 3.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.312798 10 C s 188 -0.228204 7 C s 210 0.215598 8 F px 214 0.184695 8 F px 362 -0.173958 13 C s 206 0.150455 8 F px 443 0.144519 16 F py 239 -0.138682 9 F px 447 0.124626 16 F py 243 -0.120110 9 F px Vector 55 Occ=2.000000D+00 E=-4.712342D-01 MO Center= -8.7D-02, 4.6D-01, 2.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.185140 1 F px 275 0.168092 10 C s 413 0.162857 15 F px 11 0.161270 1 F px 65 -0.149432 3 F px 417 0.137251 15 F px 69 -0.133013 3 F px 3 0.129269 1 F px 299 -0.128313 11 F pz 415 -0.121044 15 F pz Vector 56 Occ=2.000000D+00 E=-4.657379D-01 MO Center= -2.3D-01, -3.6D-01, -9.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.351263 7 C s 152 -0.170940 6 F px 101 -0.157973 4 C s 156 -0.151764 6 F px 153 -0.142366 6 F py 210 0.142750 8 F px 326 0.132803 12 F px 241 -0.132017 9 F pz 157 -0.128334 6 F py 214 0.123840 8 F px Vector 57 Occ=2.000000D+00 E=-4.638236D-01 MO Center= 6.5D-01, -2.3D-01, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.235637 11 F py 302 0.209360 11 F py 188 0.206880 7 C s 294 0.164451 11 F py 414 -0.161692 15 F py 275 -0.156412 10 C s 418 -0.142765 15 F py 125 -0.126008 5 F pz 152 0.124151 6 F px 384 -0.122307 14 F px Vector 58 Occ=2.000000D+00 E=-4.575674D-01 MO Center= 6.2D-01, -5.3D-02, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.241024 4 C s 326 0.234707 12 F px 330 0.212000 12 F px 298 -0.174329 11 F py 322 0.164331 12 F px 43 -0.161120 2 C s 275 0.160179 10 C s 302 -0.154307 11 F py 240 -0.142143 9 F py 244 -0.126098 9 F py Vector 59 Occ=2.000000D+00 E=-4.572943D-01 MO Center= 1.9D-01, 5.8D-03, -5.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462800 10 C s 240 0.230189 9 F py 212 -0.210400 8 F pz 244 0.202852 9 F py 188 -0.199376 7 C s 216 -0.186050 8 F pz 362 -0.170274 13 C s 236 0.160264 9 F py 208 -0.147110 8 F pz 7 0.139011 1 F px Vector 60 Occ=2.000000D+00 E=-4.532292D-01 MO Center= 2.0D-01, -6.7D-03, 7.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.203529 4 C s 384 0.184088 14 F px 188 -0.171931 7 C s 414 0.171357 15 F py 388 0.164877 14 F px 443 -0.156036 16 F py 418 0.152661 15 F py 66 -0.142436 3 F py 447 -0.142632 16 F py 380 0.128291 14 F px Vector 61 Occ=2.000000D+00 E=-4.502671D-01 MO Center= -4.3D-01, 1.6D-01, 1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.252255 4 C s 188 -0.154931 7 C s 362 -0.150977 13 C s 414 0.147272 15 F py 444 -0.134589 16 F pz 418 0.132397 15 F py 65 0.126518 3 F px 275 0.124902 10 C s 384 0.124012 14 F px 212 0.123299 8 F pz Vector 62 Occ=2.000000D+00 E=-4.468082D-01 MO Center= -1.3D+00, 1.1D+00, -7.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.220911 3 F pz 8 0.204081 1 F py 9 -0.193150 1 F pz 71 -0.193549 3 F pz 12 0.182770 1 F py 13 -0.168098 1 F pz 63 -0.152954 3 F pz 66 -0.145902 3 F py 4 0.143082 1 F py 5 -0.133926 1 F pz Vector 63 Occ=2.000000D+00 E=-4.302511D-01 MO Center= -2.3D-01, 1.6D-01, -1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193478 10 C s 7 0.157764 1 F px 239 -0.146639 9 F px 123 0.139396 5 F px 11 0.138122 1 F px 101 -0.138265 4 C s 243 -0.136896 9 F px 444 0.126240 16 F pz 127 0.122765 5 F px 65 0.116855 3 F px Vector 64 Occ=2.000000D+00 E=-3.979775D-01 MO Center= 2.8D-01, 2.3D-01, 4.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172669 10 C pz 328 -0.160531 12 F pz 299 -0.152260 11 F pz 332 -0.152930 12 F pz 303 -0.149298 11 F pz 362 0.135872 13 C s 188 -0.125984 7 C s 357 -0.119153 13 C pz 266 0.117564 10 C pz 65 -0.114972 3 F px Vector 65 Occ=2.000000D+00 E=-3.769283D-01 MO Center= -7.2D-01, 2.3D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190578 4 C s 43 -0.163873 2 C s 181 -0.150338 7 C px 94 0.143793 4 C px 95 -0.138000 4 C py 65 0.123839 3 F px 275 -0.122003 10 C s 99 -0.120727 4 C py 7 0.119711 1 F px 239 0.116034 9 F px Vector 66 Occ=0.000000D+00 E=-1.582006D-02 MO Center= -1.3D+00, 9.2D-01, -9.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.577678 4 C s 43 -2.684270 2 C s 468 1.948640 17 H s 188 -1.867473 7 C s 275 -1.245904 10 C s 102 0.776761 4 C px 189 0.773628 7 C px 362 0.746710 13 C s 45 0.609122 2 C py 467 0.540176 17 H s Vector 67 Occ=0.000000D+00 E=-1.283507D-02 MO Center= -9.8D-02, -2.0D-01, -6.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.056572 2 C s 362 1.873260 13 C s 188 -1.497209 7 C s 101 -1.337247 4 C s 275 -1.015464 10 C s 103 -0.693200 4 C py 278 -0.601998 10 C pz 45 -0.502762 2 C py 184 0.503111 7 C s 365 -0.467090 13 C pz Vector 68 Occ=0.000000D+00 E=-4.198132D-03 MO Center= -2.5D+00, -7.2D-03, -7.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.922951 17 H s 43 -2.583400 2 C s 188 -1.648475 7 C s 101 1.356976 4 C s 44 1.139768 2 C px 362 0.674489 13 C s 39 -0.564804 2 C s 190 -0.557769 7 C py 467 0.520541 17 H s 333 0.408799 12 F s Vector 69 Occ=0.000000D+00 E= 1.169965D-02 MO Center= 4.9D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.063795 10 C s 362 -3.025677 13 C s 43 -2.478053 2 C s 358 -1.500765 13 C s 276 -1.341954 10 C px 188 -1.234809 7 C s 277 -0.823571 10 C py 420 0.781904 15 F s 189 -0.712526 7 C px 468 0.601600 17 H s Vector 70 Occ=0.000000D+00 E= 3.077685D-02 MO Center= -5.2D-01, -6.6D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.700071 4 C s 43 -4.511980 2 C s 103 1.857610 4 C py 102 1.298866 4 C px 44 -1.283636 2 C px 45 1.284416 2 C py 362 -1.240068 13 C s 191 1.212057 7 C pz 275 -0.991800 10 C s 184 -0.685249 7 C s Vector 71 Occ=0.000000D+00 E= 3.707077D-02 MO Center= -9.8D-01, 7.8D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.907832 4 C s 188 -4.980160 7 C s 43 -2.216443 2 C s 362 1.743040 13 C s 45 1.579594 2 C py 103 1.312085 4 C py 190 -1.258164 7 C py 39 1.207071 2 C s 358 1.043181 13 C s 72 -0.977735 3 F s Vector 72 Occ=0.000000D+00 E= 4.067065D-02 MO Center= 6.4D-01, -8.3D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.295323 13 C s 275 6.758856 10 C s 188 5.041458 7 C s 101 -3.714725 4 C s 365 3.104746 13 C pz 278 2.628288 10 C pz 358 1.632433 13 C s 190 1.567375 7 C py 277 -1.311545 10 C py 276 -1.253145 10 C px Vector 73 Occ=0.000000D+00 E= 5.040897D-02 MO Center= 1.9D-01, -1.8D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.459126 10 C s 188 -9.147987 7 C s 43 8.863207 2 C s 101 -5.116924 4 C s 362 -3.821845 13 C s 103 -3.515519 4 C py 191 -3.063931 7 C pz 276 -2.395933 10 C px 45 -2.012788 2 C py 468 -1.559574 17 H s Vector 74 Occ=0.000000D+00 E= 5.206837D-02 MO Center= -2.5D-02, 4.8D-01, 5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.749562 4 C s 275 -5.857229 10 C s 43 -5.202211 2 C s 362 3.274175 13 C s 103 1.901708 4 C py 277 1.547726 10 C py 363 1.484336 13 C px 276 1.452428 10 C px 468 1.367877 17 H s 188 -1.298357 7 C s Vector 75 Occ=0.000000D+00 E= 6.580560D-02 MO Center= 2.9D-01, 2.7D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.382281 10 C s 362 -4.264174 13 C s 276 -2.360528 10 C px 189 -1.532112 7 C px 102 -1.336229 4 C px 45 1.255883 2 C py 365 1.159242 13 C pz 271 -1.051528 10 C s 43 -1.015913 2 C s 46 -0.853053 2 C pz Vector 76 Occ=0.000000D+00 E= 6.849812D-02 MO Center= 3.9D-02, -5.9D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.536299 7 C s 101 -17.927692 4 C s 275 -14.226430 10 C s 43 6.967314 2 C s 102 -4.369213 4 C px 362 4.178010 13 C s 276 3.542469 10 C px 190 3.217471 7 C py 191 3.068370 7 C pz 103 -2.967986 4 C py Vector 77 Occ=0.000000D+00 E= 7.250960D-02 MO Center= -3.9D-01, -4.9D-01, -5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.215324 4 C s 188 -7.114366 7 C s 275 6.377026 10 C s 362 -4.280871 13 C s 43 -3.794959 2 C s 104 2.952493 4 C pz 191 -2.590140 7 C pz 103 1.769210 4 C py 277 -1.542917 10 C py 365 1.516282 13 C pz Vector 78 Occ=0.000000D+00 E= 7.632859D-02 MO Center= -4.0D-01, 3.5D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.678886 4 C s 43 -14.405585 2 C s 188 -7.613975 7 C s 103 4.125209 4 C py 45 3.259123 2 C py 468 3.030481 17 H s 275 2.345621 10 C s 190 -1.793747 7 C py 364 -1.709505 13 C py 97 -1.588919 4 C s Vector 79 Occ=0.000000D+00 E= 9.002745D-02 MO Center= 1.5D-01, -5.6D-01, -3.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.128062 2 C s 104 1.728511 4 C pz 275 -1.693012 10 C s 276 1.686685 10 C px 363 -1.589493 13 C px 102 1.346045 4 C px 190 -1.331654 7 C py 364 1.280713 13 C py 46 -1.209914 2 C pz 191 1.134708 7 C pz Vector 80 Occ=0.000000D+00 E= 9.624033D-02 MO Center= 1.5D-02, -1.0D-01, 6.4D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.936340 2 C s 188 -3.567270 7 C s 362 3.461910 13 C s 468 -2.861547 17 H s 277 -2.697522 10 C py 101 -2.630927 4 C s 365 -2.011035 13 C pz 184 -1.868746 7 C s 275 1.875110 10 C s 45 -1.751566 2 C py Vector 81 Occ=0.000000D+00 E= 9.890811D-02 MO Center= -3.1D-01, 1.1D-01, 9.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.391101 10 C s 43 4.234589 2 C s 362 3.477837 13 C s 277 3.350338 10 C py 102 2.677443 4 C px 191 2.668058 7 C pz 45 -2.451642 2 C py 101 -2.375028 4 C s 189 2.052491 7 C px 104 -1.895167 4 C pz Vector 82 Occ=0.000000D+00 E= 1.036467D-01 MO Center= -5.7D-01, 4.0D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.085298 4 C s 275 -9.342929 10 C s 102 4.971547 4 C px 44 -4.677204 2 C px 468 -3.677485 17 H s 276 3.081291 10 C px 278 2.476504 10 C pz 277 2.389361 10 C py 159 -1.421517 6 F s 190 1.422145 7 C py Vector 83 Occ=0.000000D+00 E= 1.059480D-01 MO Center= -1.2D+00, 1.2D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.044020 4 C s 188 -12.972647 7 C s 43 -10.646483 2 C s 468 4.906429 17 H s 102 4.108113 4 C px 189 3.841182 7 C px 275 -2.861297 10 C s 276 1.977756 10 C px 278 1.971479 10 C pz 362 1.947580 13 C s Vector 84 Occ=0.000000D+00 E= 1.102034D-01 MO Center= -4.7D-01, 6.5D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.803259 10 C s 362 -12.168825 13 C s 188 -6.540665 7 C s 468 -4.247927 17 H s 365 3.960969 13 C pz 104 -3.128528 4 C pz 101 2.225319 4 C s 102 -2.153071 4 C px 271 2.064414 10 C s 44 -2.018779 2 C px Vector 85 Occ=0.000000D+00 E= 1.163660D-01 MO Center= -7.5D-01, 2.8D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.495702 10 C s 43 -3.068275 2 C s 188 -2.315390 7 C s 278 -2.191114 10 C pz 103 -1.741904 4 C py 277 -1.706903 10 C py 362 -1.639714 13 C s 276 -1.582258 10 C px 46 -1.326212 2 C pz 365 1.283544 13 C pz Vector 86 Occ=0.000000D+00 E= 1.183781D-01 MO Center= -1.2D+00, 6.2D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.520810 4 C s 43 -10.484678 2 C s 45 4.600172 2 C py 468 -4.486069 17 H s 103 4.118386 4 C py 102 -3.960518 4 C px 44 -3.450492 2 C px 362 3.313537 13 C s 46 -2.047927 2 C pz 188 1.520614 7 C s Vector 87 Occ=0.000000D+00 E= 1.289760D-01 MO Center= 2.5D-01, 1.0D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.040162 10 C s 188 -21.705096 7 C s 362 -21.745556 13 C s 101 19.485809 4 C s 43 -12.970995 2 C s 191 -7.044765 7 C pz 278 6.538049 10 C pz 365 4.901276 13 C pz 103 4.770229 4 C py 276 -4.754264 10 C px Vector 88 Occ=0.000000D+00 E= 1.409302D-01 MO Center= 5.0D-01, -1.2D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.529387 4 C s 188 -19.448309 7 C s 189 14.448877 7 C px 102 7.174060 4 C px 275 -6.445514 10 C s 276 -4.149743 10 C px 278 3.904561 10 C pz 43 -3.581804 2 C s 103 -3.456988 4 C py 44 -3.081313 2 C px Vector 89 Occ=0.000000D+00 E= 1.501938D-01 MO Center= -7.8D-02, -1.5D-01, -8.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.989853 7 C s 275 -40.265585 10 C s 101 -15.374154 4 C s 278 11.461516 10 C pz 191 10.076614 7 C pz 102 -10.008198 4 C px 43 -8.996169 2 C s 276 8.277862 10 C px 190 6.503109 7 C py 104 -5.444068 4 C pz Vector 90 Occ=0.000000D+00 E= 1.568937D-01 MO Center= 2.6D-01, -4.9D-03, -3.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.516648 13 C s 43 -18.450450 2 C s 278 -12.970552 10 C pz 189 -10.014400 7 C px 275 -8.847020 10 C s 103 8.765835 4 C py 102 -8.318038 4 C px 190 -5.693301 7 C py 365 -5.624949 13 C pz 45 4.835986 2 C py Vector 91 Occ=0.000000D+00 E= 1.597144D-01 MO Center= 6.2D-01, -1.9D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.589902 4 C s 275 -37.736510 10 C s 362 15.230907 13 C s 188 -14.313056 7 C s 189 12.580820 7 C px 277 7.724366 10 C py 102 7.613587 4 C px 191 7.338882 7 C pz 43 -5.170950 2 C s 190 -4.931881 7 C py Vector 92 Occ=0.000000D+00 E= 1.651301D-01 MO Center= 3.5D-01, 1.5D-02, 9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.339356 2 C s 275 -14.328070 10 C s 188 13.797467 7 C s 278 11.170828 10 C pz 362 -10.806753 13 C s 101 -9.190495 4 C s 103 -8.364657 4 C py 189 8.309364 7 C px 102 5.852146 4 C px 191 5.807735 7 C pz Vector 93 Occ=0.000000D+00 E= 1.718299D-01 MO Center= -4.7D-01, -2.5D-01, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -30.429668 7 C s 43 29.773804 2 C s 101 -20.500658 4 C s 362 13.703550 13 C s 103 -11.489164 4 C py 191 -7.262268 7 C pz 45 -6.301934 2 C py 278 -4.097766 10 C pz 365 -4.100294 13 C pz 102 4.012655 4 C px Vector 94 Occ=0.000000D+00 E= 1.811838D-01 MO Center= 2.2D-01, -2.3D-01, 6.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.753261 7 C s 101 17.024101 4 C s 362 12.597988 13 C s 43 -7.558112 2 C s 278 -5.975746 10 C pz 103 3.684022 4 C py 365 -3.135225 13 C pz 190 -2.937422 7 C py 102 1.593338 4 C px 271 -1.530418 10 C s Vector 95 Occ=0.000000D+00 E= 1.860808D-01 MO Center= -5.5D-01, 6.8D-01, -4.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.795897 2 C s 362 -11.022470 13 C s 189 8.975723 7 C px 102 7.950409 4 C px 278 7.216960 10 C pz 275 -6.880590 10 C s 103 -6.037269 4 C py 45 -4.365231 2 C py 191 4.187227 7 C pz 44 3.709032 2 C px Vector 96 Occ=0.000000D+00 E= 1.883196D-01 MO Center= 2.4D-02, -1.1D-01, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.725488 10 C s 362 -30.677604 13 C s 188 -28.525536 7 C s 101 26.394117 4 C s 365 7.635734 13 C pz 276 -7.554773 10 C px 43 -5.964393 2 C s 102 5.865738 4 C px 278 5.127147 10 C pz 189 3.719560 7 C px Vector 97 Occ=0.000000D+00 E= 2.000931D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.760502 4 C s 43 -29.546784 2 C s 188 -23.300712 7 C s 362 10.382291 13 C s 275 -8.869240 10 C s 103 8.646678 4 C py 45 6.355662 2 C py 102 5.721380 4 C px 278 -4.830880 10 C pz 189 3.680202 7 C px Vector 98 Occ=0.000000D+00 E= 2.089562D-01 MO Center= -7.1D-01, 1.9D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.329254 4 C s 188 -14.328492 7 C s 43 -12.724324 2 C s 102 5.567972 4 C px 189 5.545339 7 C px 468 4.417003 17 H s 39 -4.322495 2 C s 362 -4.321588 13 C s 467 3.232265 17 H s 184 -2.838886 7 C s Vector 99 Occ=0.000000D+00 E= 2.165373D-01 MO Center= 5.5D-01, -2.6D-01, 4.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.156861 10 C s 362 -18.900060 13 C s 188 -14.950917 7 C s 43 14.660154 2 C s 101 -9.857487 4 C s 103 -5.899847 4 C py 276 -4.851754 10 C px 278 4.442735 10 C pz 365 4.111246 13 C pz 277 -3.261099 10 C py Vector 100 Occ=0.000000D+00 E= 2.209603D-01 MO Center= -4.0D-01, 5.1D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.227860 7 C s 101 8.081084 4 C s 275 7.595565 10 C s 362 -4.557312 13 C s 271 -2.943296 10 C s 102 2.810601 4 C px 189 2.736538 7 C px 72 -1.547371 3 F s 43 1.520140 2 C s 39 1.502674 2 C s Vector 101 Occ=0.000000D+00 E= 2.310067D-01 MO Center= 5.4D-01, -6.7D-02, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.456446 7 C s 275 -25.350244 10 C s 101 -16.490776 4 C s 43 6.493089 2 C s 191 6.381053 7 C pz 278 4.441046 10 C pz 271 -3.432586 10 C s 362 3.413317 13 C s 277 3.378218 10 C py 190 3.336540 7 C py Vector 102 Occ=0.000000D+00 E= 2.338781D-01 MO Center= -2.6D-01, 5.5D-02, 4.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.782591 4 C s 188 -22.284967 7 C s 43 -14.948009 2 C s 189 5.253104 7 C px 102 4.974866 4 C px 275 4.624350 10 C s 45 3.423961 2 C py 184 2.874743 7 C s 103 2.757867 4 C py 358 2.474590 13 C s Vector 103 Occ=0.000000D+00 E= 2.394533D-01 MO Center= -4.5D-01, 1.6D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.584603 10 C s 188 11.901845 7 C s 362 -9.627744 13 C s 101 -8.018339 4 C s 97 -6.708963 4 C s 43 -5.919575 2 C s 189 -5.695414 7 C px 39 5.207533 2 C s 102 -3.642178 4 C px 365 2.673307 13 C pz Vector 104 Occ=0.000000D+00 E= 2.454046D-01 MO Center= 3.1D-01, -5.9D-03, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.410180 10 C s 362 -12.112653 13 C s 358 9.519322 13 C s 188 8.648009 7 C s 43 -5.132598 2 C s 278 3.695697 10 C pz 365 3.665564 13 C pz 449 -3.127945 16 F s 276 -2.824586 10 C px 420 -2.832007 15 F s Vector 105 Occ=0.000000D+00 E= 2.493305D-01 MO Center= -1.2D-01, 4.8D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.206784 4 C s 275 -16.396765 10 C s 43 -11.492636 2 C s 189 6.213036 7 C px 191 4.446185 7 C pz 277 3.992478 10 C py 102 3.455804 4 C px 103 3.461006 4 C py 358 -3.082353 13 C s 97 -2.785142 4 C s Vector 106 Occ=0.000000D+00 E= 2.513562D-01 MO Center= 3.1D-02, -5.0D-02, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.322486 10 C s 101 -10.416771 4 C s 43 9.248475 2 C s 188 -7.951201 7 C s 276 -2.854396 10 C px 103 -2.654117 4 C py 97 2.443976 4 C s 45 -2.190503 2 C py 278 -2.047056 10 C pz 358 -1.859259 13 C s Vector 107 Occ=0.000000D+00 E= 2.639053D-01 MO Center= -5.6D-02, -3.5D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.483557 4 C s 188 -12.001081 7 C s 43 -10.003582 2 C s 358 6.580876 13 C s 184 -4.223511 7 C s 189 3.863329 7 C px 102 3.752712 4 C px 97 -2.660712 4 C s 246 2.101472 9 F s 103 1.968368 4 C py Vector 108 Occ=0.000000D+00 E= 2.704763D-01 MO Center= 5.5D-01, -4.8D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.445275 4 C s 188 -16.910927 7 C s 275 15.221543 10 C s 43 -14.431003 2 C s 362 -9.826465 13 C s 184 7.127946 7 C s 189 3.629467 7 C px 103 3.493311 4 C py 102 3.467702 4 C px 217 -3.425639 8 F s Vector 109 Occ=0.000000D+00 E= 2.743112D-01 MO Center= 6.6D-01, 6.9D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.662891 7 C s 275 -15.203564 10 C s 101 -10.633738 4 C s 271 6.730095 10 C s 362 5.802708 13 C s 43 5.438006 2 C s 276 3.486968 10 C px 39 -3.235238 2 C s 97 -2.536280 4 C s 304 -2.480537 11 F s Vector 110 Occ=0.000000D+00 E= 2.802940D-01 MO Center= -6.8D-02, -5.2D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.805769 10 C s 362 -17.123485 13 C s 101 -16.309431 4 C s 189 -5.930683 7 C px 191 -5.033663 7 C pz 365 4.990238 13 C pz 43 4.465655 2 C s 276 -4.427097 10 C px 277 -4.089062 10 C py 358 3.709216 13 C s Vector 111 Occ=0.000000D+00 E= 2.922155D-01 MO Center= 3.4D-02, 3.2D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.424631 7 C s 101 22.234715 4 C s 275 -10.146861 10 C s 189 8.594161 7 C px 39 -8.234185 2 C s 102 6.888797 4 C px 468 4.904771 17 H s 271 -4.865522 10 C s 44 4.370054 2 C px 304 3.532623 11 F s Vector 112 Occ=0.000000D+00 E= 3.023583D-01 MO Center= -4.1D-01, -3.3D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.920819 7 C s 275 -15.921342 10 C s 101 -15.466178 4 C s 191 5.341364 7 C pz 102 -4.674396 4 C px 278 4.330453 10 C pz 276 4.118360 10 C px 190 3.661064 7 C py 362 -3.196297 13 C s 103 -3.134546 4 C py Vector 113 Occ=0.000000D+00 E= 3.097601D-01 MO Center= 1.8D-01, -3.9D-01, 5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.825680 7 C s 275 -18.184479 10 C s 101 14.053766 4 C s 43 -9.370221 2 C s 191 6.716014 7 C pz 97 6.195089 4 C s 278 5.170417 10 C pz 362 -4.664775 13 C s 103 3.642806 4 C py 159 -3.588617 6 F s Vector 114 Occ=0.000000D+00 E= 3.138009D-01 MO Center= 3.2D-02, -4.3D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.902344 7 C s 275 -10.851800 10 C s 191 3.554209 7 C pz 43 -3.333064 2 C s 184 3.023884 7 C s 190 3.029032 7 C py 358 -2.842401 13 C s 276 2.505981 10 C px 103 2.290062 4 C py 246 -2.226385 9 F s Vector 115 Occ=0.000000D+00 E= 3.174497D-01 MO Center= 2.7D-01, 3.8D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.884430 10 C s 101 -5.032379 4 C s 184 3.530683 7 C s 276 -3.106118 10 C px 39 -2.793304 2 C s 358 2.734044 13 C s 104 -2.242896 4 C pz 102 -2.221340 4 C px 362 -2.104344 13 C s 72 1.996880 3 F s Vector 116 Occ=0.000000D+00 E= 3.212797D-01 MO Center= 7.9D-01, 2.5D-01, 7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.159135 10 C s 101 -8.513966 4 C s 188 4.459558 7 C s 362 -4.293138 13 C s 276 -3.971151 10 C px 184 -3.333059 7 C s 189 -3.112518 7 C px 391 -2.698193 14 F s 39 -2.360293 2 C s 271 2.356259 10 C s Vector 117 Occ=0.000000D+00 E= 3.269136D-01 MO Center= 5.6D-01, 3.1D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.132660 10 C s 358 -3.322485 13 C s 44 2.748794 2 C px 468 2.089925 17 H s 188 -2.033917 7 C s 39 -1.907990 2 C s 184 -1.809450 7 C s 190 -1.770326 7 C py 97 1.713771 4 C s 103 1.702261 4 C py Vector 118 Occ=0.000000D+00 E= 3.302769D-01 MO Center= 3.0D-01, -4.7D-01, 8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.408919 4 C s 188 4.229002 7 C s 362 -4.249939 13 C s 43 -3.991560 2 C s 278 2.989599 10 C pz 275 -2.637857 10 C s 102 2.476199 4 C px 39 -1.706158 2 C s 97 -1.665705 4 C s 358 1.667844 13 C s Vector 119 Occ=0.000000D+00 E= 3.348963D-01 MO Center= 4.9D-01, 2.1D-01, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.246818 4 C s 362 -8.853783 13 C s 278 6.741691 10 C pz 102 4.024859 4 C px 43 -3.423019 2 C s 189 3.359442 7 C px 97 3.290335 4 C s 271 -2.431883 10 C s 159 -2.377389 6 F s 190 2.299945 7 C py Vector 120 Occ=0.000000D+00 E= 3.397585D-01 MO Center= -2.7D-01, -1.7D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.269879 10 C s 362 -14.138417 13 C s 101 -5.532698 4 C s 188 5.551036 7 C s 102 -3.902727 4 C px 278 3.561565 10 C pz 277 -3.287535 10 C py 365 2.851476 13 C pz 276 -2.374798 10 C px 304 -2.291738 11 F s Vector 121 Occ=0.000000D+00 E= 3.516818D-01 MO Center= -6.1D-01, -4.8D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.991924 2 C s 101 -10.861194 4 C s 275 -4.905441 10 C s 103 -3.623884 4 C py 102 3.384236 4 C px 188 2.954671 7 C s 39 2.881461 2 C s 45 -2.421276 2 C py 104 2.341690 4 C pz 276 2.012142 10 C px Vector 122 Occ=0.000000D+00 E= 3.541719D-01 MO Center= -1.6D-01, 4.7D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.314603 13 C s 97 3.267685 4 C s 278 -2.497791 10 C pz 44 -2.445391 2 C px 14 2.349834 1 F s 101 -2.071796 4 C s 468 -1.997513 17 H s 191 1.569708 7 C pz 104 -1.557981 4 C pz 449 -1.439787 16 F s Vector 123 Occ=0.000000D+00 E= 3.553796D-01 MO Center= -3.4D-01, 7.2D-01, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.338429 10 C s 43 3.259694 2 C s 102 -3.269006 4 C px 101 -3.209545 4 C s 72 -2.173078 3 F s 190 1.908404 7 C py 217 1.886371 8 F s 188 1.723669 7 C s 191 -1.714609 7 C pz 275 -1.517996 10 C s Vector 124 Occ=0.000000D+00 E= 3.624793D-01 MO Center= 8.5D-02, -4.3D-01, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.441011 7 C pz 189 4.326082 7 C px 43 3.853345 2 C s 101 -3.466771 4 C s 104 -2.436468 4 C pz 130 2.219127 5 F s 103 -2.191841 4 C py 333 -2.058822 12 F s 362 -2.044109 13 C s 276 -1.651031 10 C px Vector 125 Occ=0.000000D+00 E= 3.672342D-01 MO Center= -2.0D-02, -5.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.159149 10 C s 188 -6.118708 7 C s 101 6.037088 4 C s 43 -3.837595 2 C s 190 -3.693634 7 C py 102 -3.619174 4 C px 278 3.411501 10 C pz 362 -3.355383 13 C s 103 2.696154 4 C py 39 2.682722 2 C s Vector 126 Occ=0.000000D+00 E= 3.722856D-01 MO Center= 9.7D-02, 5.2D-02, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.042112 4 C s 43 9.270087 2 C s 97 -5.240235 4 C s 103 -4.890784 4 C py 277 -4.697106 10 C py 39 4.494335 2 C s 278 -3.623208 10 C pz 364 3.268360 13 C py 190 3.159230 7 C py 358 -2.651869 13 C s Vector 127 Occ=0.000000D+00 E= 3.735427D-01 MO Center= -1.1D+00, 7.0D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.321100 2 C s 362 -8.812863 13 C s 275 5.706480 10 C s 468 -4.756127 17 H s 101 -2.984658 4 C s 97 2.679564 4 C s 365 2.652200 13 C pz 44 -2.274307 2 C px 184 -2.277365 7 C s 14 -2.262376 1 F s Vector 128 Occ=0.000000D+00 E= 3.842226D-01 MO Center= -4.3D-02, 1.7D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.056687 10 C s 362 -7.556211 13 C s 43 -6.112075 2 C s 276 -5.896950 10 C px 101 5.644913 4 C s 104 5.559125 4 C pz 184 -4.370028 7 C s 188 -3.953166 7 C s 191 -3.520392 7 C pz 271 2.873076 10 C s Vector 129 Occ=0.000000D+00 E= 3.869261D-01 MO Center= -7.7D-02, 1.9D-01, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.773623 2 C s 189 6.225418 7 C px 101 -5.854609 4 C s 278 4.833031 10 C pz 104 -4.592846 4 C pz 103 -4.542362 4 C py 188 4.255859 7 C s 39 4.177611 2 C s 362 -3.903694 13 C s 190 3.456875 7 C py Vector 130 Occ=0.000000D+00 E= 3.931264D-01 MO Center= -4.2D-01, 4.9D-01, -6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.366009 4 C s 43 -20.120106 2 C s 275 -9.268235 10 C s 362 -4.798620 13 C s 188 4.096167 7 C s 420 3.614001 15 F s 189 3.482690 7 C px 191 3.409031 7 C pz 45 3.343915 2 C py 39 3.237296 2 C s Vector 131 Occ=0.000000D+00 E= 4.057633D-01 MO Center= 1.2D-01, -4.6D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.308477 7 C s 43 -17.109247 2 C s 189 -10.661102 7 C px 362 -9.517056 13 C s 103 8.132538 4 C py 101 -8.071405 4 C s 102 -7.411770 4 C px 191 3.373686 7 C pz 97 3.277483 4 C s 365 3.269187 13 C pz Vector 132 Occ=0.000000D+00 E= 4.082930D-01 MO Center= -5.1D-03, -3.0D-02, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.327629 7 C s 275 -23.084419 10 C s 278 12.162229 10 C pz 190 8.411779 7 C py 189 7.743890 7 C px 191 7.056271 7 C pz 362 -5.740407 13 C s 104 -4.162920 4 C pz 103 -3.445215 4 C py 246 -3.002482 9 F s Vector 133 Occ=0.000000D+00 E= 4.139590D-01 MO Center= -6.4D-02, 2.2D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.152345 7 C s 275 -30.930310 10 C s 101 -15.289818 4 C s 43 13.303095 2 C s 362 12.921406 13 C s 191 7.442263 7 C pz 276 4.157981 10 C px 72 -3.798264 3 F s 271 -3.573209 10 C s 277 3.439053 10 C py Vector 134 Occ=0.000000D+00 E= 4.170029D-01 MO Center= 2.6D-01, 1.3D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.187843 4 C s 188 -35.271615 7 C s 43 -17.006780 2 C s 362 11.261834 13 C s 189 9.064296 7 C px 275 -8.953587 10 C s 102 6.948070 4 C px 103 5.816491 4 C py 278 -5.612974 10 C pz 190 -4.543678 7 C py Vector 135 Occ=0.000000D+00 E= 4.237651D-01 MO Center= 2.9D-01, -4.7D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.208031 7 C s 101 -20.292798 4 C s 275 -11.216295 10 C s 43 8.761407 2 C s 271 6.454617 10 C s 190 5.667241 7 C py 103 -4.865822 4 C py 304 -4.197221 11 F s 184 -3.669028 7 C s 362 3.132820 13 C s Vector 136 Occ=0.000000D+00 E= 4.282110D-01 MO Center= 3.9D-01, -1.3D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.153312 7 C s 101 -24.765510 4 C s 275 -22.201105 10 C s 276 5.864086 10 C px 278 5.409186 10 C pz 43 5.267671 2 C s 102 -5.264814 4 C px 358 -4.469580 13 C s 97 4.369111 4 C s 449 4.006852 16 F s Vector 137 Occ=0.000000D+00 E= 4.415147D-01 MO Center= 3.3D-01, -9.7D-02, 5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.618347 10 C s 188 -41.033970 7 C s 362 -33.492108 13 C s 43 20.324446 2 C s 103 -9.616607 4 C py 102 9.284893 4 C px 276 -8.610472 10 C px 365 7.365651 13 C pz 189 6.715577 7 C px 278 6.721645 10 C pz Vector 138 Occ=0.000000D+00 E= 4.428740D-01 MO Center= -3.8D-01, -6.2D-01, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.666569 4 C s 188 -34.208145 7 C s 362 -14.479285 13 C s 275 11.102137 10 C s 189 9.148337 7 C px 102 8.791287 4 C px 184 6.891364 7 C s 97 -5.944015 4 C s 278 4.578185 10 C pz 365 3.891187 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524901D-01 MO Center= 2.2D-01, 6.8D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 48.501985 10 C s 188 -24.699454 7 C s 362 -21.922982 13 C s 101 -12.436431 4 C s 43 11.856240 2 C s 191 -7.499011 7 C pz 276 -5.786861 10 C px 365 4.937307 13 C pz 277 -4.887206 10 C py 103 -4.110121 4 C py Vector 140 Occ=0.000000D+00 E= 4.608744D-01 MO Center= 4.6D-01, 1.6D-01, 5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 55.521373 10 C s 188 -34.089366 7 C s 43 -13.716289 2 C s 191 -12.041276 7 C pz 189 -10.611672 7 C px 278 -8.357205 10 C pz 276 -7.908398 10 C px 277 -5.918041 10 C py 362 -5.862726 13 C s 102 -5.297731 4 C px Vector 141 Occ=0.000000D+00 E= 4.665019D-01 MO Center= -7.5D-02, -1.4D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 39.243573 10 C s 188 -25.507467 7 C s 101 24.336687 4 C s 362 -18.464027 13 C s 43 -10.224270 2 C s 184 -9.888214 7 C s 276 -6.314656 10 C px 333 -4.504586 12 F s 102 4.323779 4 C px 365 4.270472 13 C pz Vector 142 Occ=0.000000D+00 E= 4.807455D-01 MO Center= -2.5D-01, -1.6D-01, -8.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.073829 7 C s 101 -25.232687 4 C s 275 12.413499 10 C s 97 -11.460979 4 C s 184 11.096856 7 C s 362 -9.259798 13 C s 102 -7.606075 4 C px 189 -6.816768 7 C px 246 -6.586739 9 F s 159 4.932028 6 F s Vector 143 Occ=0.000000D+00 E= 4.868446D-01 MO Center= 5.7D-01, -1.2D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.932179 4 C s 188 -22.122121 7 C s 362 21.650308 13 C s 275 -16.796093 10 C s 43 -11.827295 2 C s 278 -8.884165 10 C pz 184 -6.539250 7 C s 190 -5.802261 7 C py 103 5.036524 4 C py 217 4.908796 8 F s Vector 144 Occ=0.000000D+00 E= 5.009230D-01 MO Center= -2.8D-01, 1.4D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.822412 4 C s 43 -34.736379 2 C s 275 20.810384 10 C s 362 -18.988172 13 C s 103 9.672133 4 C py 184 -8.867712 7 C s 39 -8.798904 2 C s 188 -8.324894 7 C s 45 6.800624 2 C py 130 -5.847035 5 F s Vector 145 Occ=0.000000D+00 E= 5.067727D-01 MO Center= -3.4D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.224784 10 C s 188 -14.975933 7 C s 101 14.145307 4 C s 362 -14.092064 13 C s 97 9.011077 4 C s 333 -6.759675 12 F s 130 -5.568142 5 F s 43 -5.278458 2 C s 276 -5.119552 10 C px 277 -4.501554 10 C py Vector 146 Occ=0.000000D+00 E= 5.211505D-01 MO Center= 3.3D-01, -1.4D-01, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.613055 7 C s 362 -18.981398 13 C s 101 -17.020086 4 C s 271 -16.919272 10 C s 278 7.303238 10 C pz 97 -7.002422 4 C s 217 -6.779422 8 F s 189 -6.462215 7 C px 102 -6.392760 4 C px 190 6.389531 7 C py Vector 147 Occ=0.000000D+00 E= 5.305280D-01 MO Center= 1.3D-01, 6.3D-02, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.430489 4 C s 271 15.983036 10 C s 184 -9.878937 7 C s 275 -8.952679 10 C s 43 -7.431383 2 C s 358 -6.019403 13 C s 39 -5.876421 2 C s 333 -4.612152 12 F s 103 4.471661 4 C py 130 -3.975773 5 F s Vector 148 Occ=0.000000D+00 E= 5.499854D-01 MO Center= -1.1D+00, 2.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.527072 4 C s 43 -34.763606 2 C s 275 -18.491498 10 C s 358 12.161407 13 C s 39 -10.188586 2 C s 103 9.767490 4 C py 45 6.633433 2 C py 189 6.197135 7 C px 188 -5.875704 7 C s 191 5.300222 7 C pz Vector 149 Occ=0.000000D+00 E= 5.633725D-01 MO Center= -7.0D-01, 4.8D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.837354 7 C s 358 -8.698052 13 C s 101 8.225387 4 C s 97 7.288281 4 C s 274 6.371326 10 C pz 43 -5.196018 2 C s 39 -4.956192 2 C s 42 3.767986 2 C pz 275 -3.023794 10 C s 361 2.940898 13 C pz Vector 150 Occ=0.000000D+00 E= 5.693165D-01 MO Center= -7.3D-01, 5.1D-01, -3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.223627 10 C s 188 -11.898558 7 C s 358 -10.527462 13 C s 362 -9.419336 13 C s 97 5.990256 4 C s 101 5.987326 4 C s 449 4.274734 16 F s 467 3.742088 17 H s 39 3.704432 2 C s 271 3.602636 10 C s Vector 151 Occ=0.000000D+00 E= 5.897020D-01 MO Center= -1.2D+00, 1.6D-01, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.354944 4 C s 43 -11.784793 2 C s 39 8.470250 2 C s 97 -6.023812 4 C s 358 -4.954666 13 C s 188 -4.552526 7 C s 98 3.819301 4 C px 14 -3.631654 1 F s 275 -3.610579 10 C s 102 3.404214 4 C px Vector 152 Occ=0.000000D+00 E= 6.126406D-01 MO Center= -9.8D-01, 6.2D-01, -8.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.922610 7 C s 184 -16.226670 7 C s 362 -10.021913 13 C s 275 9.356134 10 C s 39 -8.444630 2 C s 43 -7.423501 2 C s 271 6.573327 10 C s 98 5.604790 4 C px 101 -4.927300 4 C s 41 -4.891364 2 C py Vector 153 Occ=0.000000D+00 E= 6.268055D-01 MO Center= -3.5D-02, -1.6D-01, 4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.757714 4 C s 358 -9.767151 13 C s 271 -9.624882 10 C s 275 -8.423990 10 C s 43 7.381636 2 C s 391 5.291196 14 F s 93 -4.814137 4 C s 39 4.705192 2 C s 189 4.330310 7 C px 185 3.984978 7 C px Vector 154 Occ=0.000000D+00 E= 6.311793D-01 MO Center= -3.7D-01, 2.7D-01, 4.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.674453 7 C s 271 -15.345033 10 C s 275 -14.214439 10 C s 184 12.986923 7 C s 97 -9.614274 4 C s 101 -6.672194 4 C s 449 5.120864 16 F s 358 -4.884841 13 C s 14 4.340510 1 F s 361 -4.350670 13 C pz Vector 155 Occ=0.000000D+00 E= 6.408096D-01 MO Center= 3.0D-01, -4.7D-01, 1.0D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.228493 13 C s 39 8.549160 2 C s 101 -5.877921 4 C s 354 -5.126614 13 C s 420 -4.807374 15 F s 99 -4.196106 4 C py 43 3.705089 2 C s 97 3.375804 4 C s 41 -3.242977 2 C py 275 3.209464 10 C s Vector 156 Occ=0.000000D+00 E= 6.476773D-01 MO Center= 3.8D-01, -8.0D-02, 1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.337896 13 C s 101 -11.590588 4 C s 97 11.422120 4 C s 275 10.597790 10 C s 184 -9.638073 7 C s 274 -6.324995 10 C pz 271 -6.066449 10 C s 362 -6.026970 13 C s 185 -5.618716 7 C px 188 5.493295 7 C s Vector 157 Occ=0.000000D+00 E= 6.578679D-01 MO Center= 3.3D-02, -3.7D-01, -2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.696652 7 C s 188 7.565011 7 C s 189 -4.048800 7 C px 130 -4.002661 5 F s 362 -3.885647 13 C s 180 -3.831018 7 C s 72 3.774636 3 F s 246 -3.772061 9 F s 275 3.737823 10 C s 358 3.417075 13 C s Vector 158 Occ=0.000000D+00 E= 6.718327D-01 MO Center= 4.3D-01, -2.4D-01, -8.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.027435 7 C s 188 -14.484755 7 C s 275 13.913472 10 C s 101 12.840480 4 C s 358 11.271961 13 C s 271 -9.282598 10 C s 43 -7.646625 2 C s 362 -6.379575 13 C s 246 -5.958714 9 F s 39 -5.606444 2 C s Vector 159 Occ=0.000000D+00 E= 6.760847D-01 MO Center= -3.4D-01, 4.2D-01, -5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.334489 10 C s 39 15.015956 2 C s 97 -10.572695 4 C s 101 -9.676704 4 C s 14 -5.832769 1 F s 43 5.029451 2 C s 159 4.909552 6 F s 304 -4.600952 11 F s 267 -4.455613 10 C s 275 4.105568 10 C s Vector 160 Occ=0.000000D+00 E= 6.887730D-01 MO Center= -2.2D-01, 4.3D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.295153 2 C s 101 14.474096 4 C s 358 13.848192 13 C s 275 13.664156 10 C s 362 -9.363061 13 C s 184 7.701052 7 C s 43 -7.618397 2 C s 72 -6.813379 3 F s 271 -6.739682 10 C s 97 -5.736711 4 C s Vector 161 Occ=0.000000D+00 E= 6.963778D-01 MO Center= 1.3D-01, -2.4D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.690434 7 C s 97 22.161730 4 C s 271 21.056464 10 C s 184 -11.524915 7 C s 101 -9.764358 4 C s 362 -8.882139 13 C s 358 -8.826910 13 C s 39 -8.576586 2 C s 304 -8.054928 11 F s 333 -7.721913 12 F s Vector 162 Occ=0.000000D+00 E= 7.131846D-01 MO Center= -1.4D-01, 1.2D-01, 9.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.337365 4 C s 358 -18.770029 13 C s 43 -12.132016 2 C s 271 12.045295 10 C s 275 -10.243245 10 C s 159 -5.889189 6 F s 97 5.567925 4 C s 420 5.513155 15 F s 103 5.196349 4 C py 354 4.466089 13 C s Vector 163 Occ=0.000000D+00 E= 7.294213D-01 MO Center= 2.9D-01, -1.1D-01, -1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.997236 10 C s 97 14.693571 4 C s 271 -14.302550 10 C s 362 -10.082650 13 C s 188 -9.988318 7 C s 39 -7.117336 2 C s 333 5.930785 12 F s 184 4.780115 7 C s 217 -4.362433 8 F s 130 -3.849263 5 F s Vector 164 Occ=0.000000D+00 E= 7.522301D-01 MO Center= 4.1D-01, -2.2D-01, 7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.446707 7 C s 275 -22.414996 10 C s 101 -13.100620 4 C s 39 10.178633 2 C s 43 7.798988 2 C s 184 -7.722941 7 C s 97 6.652426 4 C s 271 -6.570447 10 C s 360 5.585516 13 C py 391 5.178962 14 F s Vector 165 Occ=0.000000D+00 E= 7.697518D-01 MO Center= -1.8D-01, -1.6D-01, 2.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.666132 7 C s 39 -15.914257 2 C s 101 15.396399 4 C s 275 14.189112 10 C s 188 -13.157806 7 C s 358 -12.066251 13 C s 43 -7.809960 2 C s 362 -5.907994 13 C s 217 -5.438259 8 F s 180 -5.277110 7 C s Vector 166 Occ=0.000000D+00 E= 7.851208D-01 MO Center= -1.0D+00, 6.5D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -13.817182 13 C s 39 12.872011 2 C s 275 8.746467 10 C s 188 -8.099337 7 C s 184 -7.339622 7 C s 271 7.027632 10 C s 14 -6.268579 1 F s 97 -5.572499 4 C s 362 -4.674840 13 C s 130 4.018833 5 F s Vector 167 Occ=0.000000D+00 E= 7.979174D-01 MO Center= -2.3D-01, 1.0D-01, -7.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.574276 4 C s 271 -23.525788 10 C s 358 21.058466 13 C s 39 -19.317053 2 C s 275 7.635360 10 C s 93 -5.462349 4 C s 267 5.126561 10 C s 99 4.668058 4 C py 184 -4.616833 7 C s 185 4.245224 7 C px Vector 168 Occ=0.000000D+00 E= 8.069232D-01 MO Center= 5.6D-01, -3.3D-03, 6.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.068619 2 C s 184 5.674123 7 C s 275 5.429057 10 C s 449 4.813463 16 F s 14 -4.340377 1 F s 358 -4.196197 13 C s 359 4.200680 13 C px 97 -4.044737 4 C s 188 -3.842146 7 C s 35 -3.784473 2 C s Vector 169 Occ=0.000000D+00 E= 8.214235D-01 MO Center= -1.1D-01, -3.2D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.444995 7 C s 271 -16.129823 10 C s 97 -11.727705 4 C s 101 -11.319555 4 C s 43 9.199249 2 C s 39 -7.654437 2 C s 180 -5.720341 7 C s 187 5.099337 7 C pz 159 4.806505 6 F s 274 4.285199 10 C pz Vector 170 Occ=0.000000D+00 E= 8.901029D-01 MO Center= -3.3D-01, 1.3D-01, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.752491 4 C s 275 -5.563321 10 C s 188 -4.712552 7 C s 185 -3.981522 7 C px 130 -3.309712 5 F s 189 3.266133 7 C px 102 3.023432 4 C px 98 -2.965850 4 C px 333 2.775319 12 F s 186 -2.438281 7 C py Vector 171 Occ=0.000000D+00 E= 9.216638D-01 MO Center= -3.1D-01, 1.1D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.966937 10 C s 97 11.083796 4 C s 186 7.514306 7 C py 39 -6.020578 2 C s 100 5.660745 4 C pz 358 4.978778 13 C s 130 -4.843607 5 F s 246 -4.645121 9 F s 273 -4.499805 10 C py 217 4.062361 8 F s Vector 172 Occ=0.000000D+00 E= 9.741285D-01 MO Center= -6.2D-01, 3.3D-01, -2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.370097 2 C s 271 8.082417 10 C s 40 4.618418 2 C px 333 -3.833743 12 F s 275 3.784336 10 C s 101 3.706014 4 C s 184 -3.370052 7 C s 273 3.330816 10 C py 98 -3.307082 4 C px 362 -3.052855 13 C s Vector 173 Occ=0.000000D+00 E= 9.812253D-01 MO Center= -5.0D-01, 2.4D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.024298 13 C s 275 5.351373 10 C s 188 -5.030462 7 C s 271 -4.043971 10 C s 362 -3.782180 13 C s 100 3.022133 4 C pz 304 2.980377 11 F s 187 -2.676525 7 C pz 360 -2.355699 13 C py 391 -2.087114 14 F s Vector 174 Occ=0.000000D+00 E= 9.961828D-01 MO Center= -8.1D-01, 2.9D-01, -6.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.741945 10 C s 362 -5.438302 13 C s 188 -4.721031 7 C s 101 4.167375 4 C s 100 4.114595 4 C pz 159 3.748496 6 F s 186 -3.517500 7 C py 187 -2.387829 7 C pz 42 -2.255222 2 C pz 97 2.157135 4 C s Vector 175 Occ=0.000000D+00 E= 1.022888D+00 MO Center= -1.5D-01, -3.4D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.779293 2 C s 97 -8.675203 4 C s 358 -7.548939 13 C s 362 -5.784262 13 C s 188 4.997842 7 C s 184 4.620320 7 C s 275 4.637742 10 C s 271 4.253517 10 C s 99 -3.957659 4 C py 272 -3.823437 10 C px Vector 176 Occ=0.000000D+00 E= 1.028692D+00 MO Center= -1.4D-01, 1.9D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.574555 7 C s 184 5.968762 7 C s 101 -5.460713 4 C s 272 5.267124 10 C px 362 -4.155104 13 C s 185 -3.527621 7 C px 189 -3.264558 7 C px 304 -2.848664 11 F s 359 -2.601731 13 C px 333 -2.559137 12 F s Vector 177 Occ=0.000000D+00 E= 1.059515D+00 MO Center= 3.4D-02, -2.2D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.304864 2 C s 101 -6.753171 4 C s 185 -4.776606 7 C px 360 3.803812 13 C py 186 -3.721619 7 C py 246 3.568345 9 F s 97 -3.542049 4 C s 274 -3.464644 10 C pz 420 -3.352153 15 F s 98 -2.996606 4 C px Vector 178 Occ=0.000000D+00 E= 1.080822D+00 MO Center= -8.2D-01, 3.8D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.262268 4 C s 188 -11.132521 7 C s 184 -6.696649 7 C s 97 5.117271 4 C s 43 -4.686682 2 C s 100 4.528057 4 C pz 39 -4.047270 2 C s 273 4.027950 10 C py 362 3.411185 13 C s 42 -3.259397 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113081D+00 MO Center= -4.9D-01, 1.1D-01, -4.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.046343 7 C s 271 -8.333751 10 C s 275 -6.254844 10 C s 188 4.800897 7 C s 358 4.702792 13 C s 272 3.760068 10 C px 359 -3.754148 13 C px 449 -3.760307 16 F s 100 3.353343 4 C pz 97 -2.830752 4 C s Vector 180 Occ=0.000000D+00 E= 1.134769D+00 MO Center= 5.8D-02, 7.5D-02, 8.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.690477 4 C s 97 8.785445 4 C s 275 -8.415840 10 C s 271 -6.790351 10 C s 39 -5.967418 2 C s 43 -5.770331 2 C s 186 -4.476352 7 C py 99 4.295342 4 C py 217 -3.538618 8 F s 360 3.356452 13 C py Vector 181 Occ=0.000000D+00 E= 1.145953D+00 MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.398263 7 C pz 275 -4.028691 10 C s 42 -3.668268 2 C pz 72 -3.128677 3 F s 246 3.045349 9 F s 101 3.006118 4 C s 362 2.610504 13 C s 188 -2.499936 7 C s 360 -2.473919 13 C py 272 2.175658 10 C px Vector 182 Occ=0.000000D+00 E= 1.178716D+00 MO Center= -8.0D-01, 3.7D-01, -3.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.215082 7 C s 271 -7.296637 10 C s 358 4.756154 13 C s 14 3.635957 1 F s 272 3.426220 10 C px 361 -3.110788 13 C pz 275 -3.074953 10 C s 42 -2.847083 2 C pz 184 2.375374 7 C s 185 -2.261782 7 C px Vector 183 Occ=0.000000D+00 E= 1.189451D+00 MO Center= -4.3D-01, 2.4D-01, 6.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.597481 10 C s 101 10.187507 4 C s 188 -9.832172 7 C s 184 -7.565365 7 C s 358 -5.989507 13 C s 361 4.402634 13 C pz 275 4.061031 10 C s 43 -3.918988 2 C s 97 3.531279 4 C s 42 -3.429752 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205269D+00 MO Center= -3.7D-01, 1.9D-01, -4.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.504492 7 C s 271 -5.170371 10 C s 97 -4.569520 4 C s 39 4.285338 2 C s 188 3.919751 7 C s 41 -3.566514 2 C py 358 3.018453 13 C s 187 2.783356 7 C pz 99 -2.329988 4 C py 43 -2.178991 2 C s Vector 185 Occ=0.000000D+00 E= 1.217064D+00 MO Center= -5.6D-01, 2.9D-01, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.408494 10 C s 41 5.305776 2 C py 39 -4.367896 2 C s 98 -4.199472 4 C px 184 3.642277 7 C s 99 2.355813 4 C py 275 2.364517 10 C s 186 2.316788 7 C py 10 -2.278423 1 F s 359 2.216993 13 C px Vector 186 Occ=0.000000D+00 E= 1.245739D+00 MO Center= -1.1D-02, -1.2D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.366856 13 C s 271 -6.589483 10 C s 39 5.694115 2 C s 361 -5.432035 13 C pz 274 -4.384400 10 C pz 43 3.782314 2 C s 184 3.649632 7 C s 101 -3.528882 4 C s 99 -2.720168 4 C py 372 -2.733427 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255540D+00 MO Center= 2.8D-01, 1.1D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.343413 13 C s 449 -3.174414 16 F s 98 2.838973 4 C px 275 2.280270 10 C s 271 -2.170417 10 C s 359 -2.178734 13 C px 39 2.087981 2 C s 101 -2.034592 4 C s 185 1.967514 7 C px 72 -1.932398 3 F s Vector 188 Occ=0.000000D+00 E= 1.259084D+00 MO Center= -2.9D-02, 7.0D-02, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.111423 4 C s 188 4.894319 7 C s 184 -4.185614 7 C s 39 -3.757377 2 C s 101 -3.046895 4 C s 14 3.016128 1 F s 333 -2.943191 12 F s 273 2.905261 10 C py 391 2.476931 14 F s 42 -2.383597 2 C pz Vector 189 Occ=0.000000D+00 E= 1.264413D+00 MO Center= 1.3D-01, 2.2D-01, -2.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.445206 7 C s 271 -12.709309 10 C s 97 -8.726403 4 C s 267 4.688097 10 C s 101 4.409814 4 C s 180 -3.819926 7 C s 288 3.552242 10 C dyy 285 3.127328 10 C dxx 290 3.117653 10 C dzz 43 -3.053513 2 C s Vector 190 Occ=0.000000D+00 E= 1.286184D+00 MO Center= -9.8D-02, -1.7D-01, -5.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.746847 7 C s 43 3.722824 2 C s 184 -3.681448 7 C s 14 2.896679 1 F s 97 2.632871 4 C s 39 -2.563108 2 C s 159 -2.382525 6 F s 242 -2.137498 9 F s 72 -2.117243 3 F s 180 2.073609 7 C s Vector 191 Occ=0.000000D+00 E= 1.295351D+00 MO Center= 1.8D-01, -1.6D-01, -2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.155601 10 C s 101 5.124501 4 C s 97 -3.923809 4 C s 362 -3.607801 13 C s 188 -3.559812 7 C s 272 -2.561521 10 C px 304 2.390640 11 F s 72 -2.163698 3 F s 100 -1.764514 4 C pz 159 -1.749490 6 F s Vector 192 Occ=0.000000D+00 E= 1.299279D+00 MO Center= 5.4D-01, 1.0D-01, 4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.638369 10 C s 43 -6.512776 2 C s 101 6.134648 4 C s 362 -5.362248 13 C s 420 3.070299 15 F s 103 2.471681 4 C py 184 -2.448922 7 C s 273 -2.162643 10 C py 188 -2.012605 7 C s 333 2.011985 12 F s Vector 193 Occ=0.000000D+00 E= 1.310398D+00 MO Center= 1.0D-01, -3.1D-01, 6.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.513433 7 C s 101 -3.091506 4 C s 97 -2.856714 4 C s 271 -2.818973 10 C s 43 2.472384 2 C s 391 -2.471968 14 F s 72 -2.323386 3 F s 449 2.313637 16 F s 387 1.955791 14 F s 98 1.717396 4 C px Vector 194 Occ=0.000000D+00 E= 1.315004D+00 MO Center= 3.8D-01, -7.0D-01, 6.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.903507 10 C s 362 -7.070787 13 C s 358 3.998356 13 C s 43 -3.639116 2 C s 271 -3.423525 10 C s 101 3.078676 4 C s 246 -2.964363 9 F s 203 2.113875 7 C dzz 184 -2.099299 7 C s 185 2.068529 7 C px Vector 195 Occ=0.000000D+00 E= 1.322519D+00 MO Center= -1.5D-01, -6.3D-02, -8.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.514599 4 C px 329 -3.267758 12 F s 274 3.189630 10 C pz 185 3.029009 7 C px 184 -2.497540 7 C s 271 2.380449 10 C s 126 2.213923 5 F s 43 2.157039 2 C s 101 -2.131520 4 C s 358 -2.108262 13 C s Vector 196 Occ=0.000000D+00 E= 1.324276D+00 MO Center= -2.0D-01, 2.6D-01, -2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.736992 7 C s 184 -5.455208 7 C s 271 -5.370083 10 C s 362 -4.029107 13 C s 97 2.952689 4 C s 68 2.803206 3 F s 185 2.770905 7 C px 98 2.618046 4 C px 358 2.264732 13 C s 217 -2.096813 8 F s Vector 197 Occ=0.000000D+00 E= 1.334590D+00 MO Center= 7.8D-02, 1.7D-01, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.090538 2 C s 101 -8.286887 4 C s 188 -6.066146 7 C s 39 -4.647942 2 C s 184 4.564478 7 C s 275 3.393501 10 C s 97 -2.818900 4 C s 159 2.769428 6 F s 103 -2.438542 4 C py 416 -2.446188 15 F s Vector 198 Occ=0.000000D+00 E= 1.340022D+00 MO Center= -6.2D-04, 2.7D-02, 8.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.507722 7 C s 101 8.911790 4 C s 97 -7.846211 4 C s 358 -6.007579 13 C s 188 -5.941137 7 C s 43 -3.948345 2 C s 93 2.304565 4 C s 180 -2.284727 7 C s 449 2.026666 16 F s 39 2.009873 2 C s Vector 199 Occ=0.000000D+00 E= 1.343269D+00 MO Center= 1.9D-03, 8.7D-02, 4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.341794 13 C s 97 8.014982 4 C s 101 6.612091 4 C s 43 -5.852405 2 C s 39 -5.418241 2 C s 275 -5.435810 10 C s 188 -5.140924 7 C s 271 -4.556731 10 C s 449 -3.677848 16 F s 278 -3.648661 10 C pz Vector 200 Occ=0.000000D+00 E= 1.350291D+00 MO Center= -6.1D-01, 1.1D-02, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.113455 10 C s 101 6.342376 4 C s 275 -5.781118 10 C s 97 -4.647606 4 C s 267 -2.485658 10 C s 43 -1.978081 2 C s 288 -1.979161 10 C dyy 68 1.964449 3 F s 242 1.973883 9 F s 159 -1.828467 6 F s Vector 201 Occ=0.000000D+00 E= 1.355608D+00 MO Center= 2.0D-01, 5.7D-03, 2.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.920258 7 C s 184 -6.910557 7 C s 271 6.202865 10 C s 362 -4.908356 13 C s 275 -4.197892 10 C s 278 3.476779 10 C pz 187 -3.019654 7 C pz 274 -2.981707 10 C pz 97 2.477848 4 C s 246 -2.394093 9 F s Vector 202 Occ=0.000000D+00 E= 1.360173D+00 MO Center= -6.6D-02, -3.4D-01, 2.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.378779 7 C s 39 4.305725 2 C s 362 -4.082528 13 C s 271 3.854897 10 C s 275 -3.152880 10 C s 213 3.101603 8 F s 191 3.082199 7 C pz 217 -2.832843 8 F s 445 -2.821813 16 F s 358 2.406336 13 C s Vector 203 Occ=0.000000D+00 E= 1.364065D+00 MO Center= -3.3D-02, 1.1D-01, 1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.654532 2 C s 101 -10.763099 4 C s 275 10.808834 10 C s 362 -10.516395 13 C s 103 -4.220661 4 C py 278 3.217933 10 C pz 391 3.038354 14 F s 188 -2.959253 7 C s 274 2.812202 10 C pz 45 -2.720151 2 C py Vector 204 Occ=0.000000D+00 E= 1.374755D+00 MO Center= -2.2D-01, 1.7D-02, -1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.511227 4 C s 188 -11.721507 7 C s 275 11.719513 10 C s 43 -8.117488 2 C s 362 -6.196154 13 C s 97 -5.731695 4 C s 271 -3.898063 10 C s 184 3.157956 7 C s 126 -2.823240 5 F s 10 2.479404 1 F s Vector 205 Occ=0.000000D+00 E= 1.378456D+00 MO Center= 4.4D-01, -7.3D-02, 5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.689982 10 C s 101 -11.560195 4 C s 189 -4.712256 7 C px 271 -3.740130 10 C s 97 3.533158 4 C s 102 -3.166080 4 C px 191 -3.045498 7 C pz 184 2.689575 7 C s 276 -2.661935 10 C px 188 -2.531658 7 C s Vector 206 Occ=0.000000D+00 E= 1.386969D+00 MO Center= 5.5D-02, -2.2D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.962598 2 C s 362 -4.689624 13 C s 358 -3.709571 13 C s 188 -3.075298 7 C s 300 2.506109 11 F s 39 -2.449190 2 C s 101 -2.261278 4 C s 387 2.261836 14 F s 272 -2.193175 10 C px 278 2.182283 10 C pz Vector 207 Occ=0.000000D+00 E= 1.387751D+00 MO Center= 4.1D-01, 2.5D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.213229 4 C s 43 -6.220639 2 C s 358 4.075392 13 C s 184 3.764088 7 C s 189 3.287838 7 C px 275 -3.145938 10 C s 271 -2.899202 10 C s 188 -2.821746 7 C s 39 -2.589326 2 C s 97 2.578204 4 C s Vector 208 Occ=0.000000D+00 E= 1.392008D+00 MO Center= -2.9D-02, 5.1D-01, -7.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.438034 7 C s 275 -14.785529 10 C s 362 7.265065 13 C s 101 -7.172489 4 C s 39 -5.724737 2 C s 43 -4.058260 2 C s 102 -3.724147 4 C px 300 -3.397367 11 F s 97 2.855707 4 C s 72 2.317459 3 F s Vector 209 Occ=0.000000D+00 E= 1.395805D+00 MO Center= 6.6D-02, -2.1D-01, 9.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.976575 7 C s 101 -9.095991 4 C s 275 -8.364901 10 C s 358 -6.203735 13 C s 184 5.799488 7 C s 271 4.153015 10 C s 274 3.795852 10 C pz 102 -3.133920 4 C px 278 2.501213 10 C pz 217 -2.461979 8 F s Vector 210 Occ=0.000000D+00 E= 1.409516D+00 MO Center= -1.7D-01, 5.3D-01, -7.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.816707 4 C s 275 -9.287446 10 C s 184 -5.489097 7 C s 271 5.296094 10 C s 43 -4.620347 2 C s 189 4.625231 7 C px 358 -4.188798 13 C s 188 -4.133454 7 C s 102 3.448078 4 C px 159 -2.840800 6 F s Vector 211 Occ=0.000000D+00 E= 1.412471D+00 MO Center= -3.4D-01, 8.0D-01, 1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -9.442036 10 C s 101 8.968559 4 C s 39 -6.379616 2 C s 362 5.268843 13 C s 188 -4.358976 7 C s 416 3.929934 15 F s 10 3.433570 1 F s 189 3.126766 7 C px 14 -2.913887 1 F s 159 -2.593225 6 F s Vector 212 Occ=0.000000D+00 E= 1.420343D+00 MO Center= 6.7D-01, -2.8D-01, 6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.713534 10 C s 188 -11.839291 7 C s 362 -8.279700 13 C s 191 -3.703599 7 C pz 97 3.550243 4 C s 101 -3.455617 4 C s 277 -2.995241 10 C py 358 2.376410 13 C s 365 2.167099 13 C pz 276 -2.028478 10 C px Vector 213 Occ=0.000000D+00 E= 1.426237D+00 MO Center= -1.5D-01, -5.8D-02, -5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.862847 7 C s 275 -15.286654 10 C s 101 -12.211474 4 C s 278 6.291489 10 C pz 190 4.384514 7 C py 43 4.034224 2 C s 358 3.820978 13 C s 191 3.500693 7 C pz 271 -3.332674 10 C s 242 2.805470 9 F s Vector 214 Occ=0.000000D+00 E= 1.430183D+00 MO Center= -1.1D-01, -2.5D-01, 1.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.294489 7 C s 275 -17.895254 10 C s 101 -8.572756 4 C s 362 8.027847 13 C s 271 3.748943 10 C s 358 -3.712140 13 C s 213 3.467252 8 F s 97 -3.411884 4 C s 191 3.065880 7 C pz 102 -3.021694 4 C px Vector 215 Occ=0.000000D+00 E= 1.436631D+00 MO Center= 2.5D-01, -1.6D-01, -1.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.632443 7 C s 101 -18.096887 4 C s 275 -8.229636 10 C s 43 6.918073 2 C s 97 5.380830 4 C s 358 -5.260806 13 C s 271 -4.121584 10 C s 361 -2.819173 13 C pz 362 -2.627999 13 C s 191 2.457658 7 C pz Vector 216 Occ=0.000000D+00 E= 1.440531D+00 MO Center= -3.6D-01, -1.4D-02, 1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.176995 7 C s 43 -8.113636 2 C s 184 -5.641924 7 C s 39 -5.063212 2 C s 189 -4.086311 7 C px 103 3.899327 4 C py 102 -3.579787 4 C px 360 -3.287776 13 C py 387 -2.916582 14 F s 99 -2.799260 4 C py Vector 217 Occ=0.000000D+00 E= 1.458499D+00 MO Center= -2.1D-01, 2.5D-01, 3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.983939 7 C s 101 9.833244 4 C s 39 -7.720887 2 C s 271 -4.468682 10 C s 275 4.132853 10 C s 362 -3.889653 13 C s 97 3.563293 4 C s 72 3.110921 3 F s 387 -2.769495 14 F s 184 2.552087 7 C s Vector 218 Occ=0.000000D+00 E= 1.463910D+00 MO Center= 1.7D-01, 4.3D-01, -1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.860762 7 C s 101 -11.153740 4 C s 362 -6.374085 13 C s 275 5.007450 10 C s 97 -4.558598 4 C s 271 -3.789173 10 C s 102 -3.424915 4 C px 189 -3.271724 7 C px 39 3.068354 2 C s 445 -2.433494 16 F s Vector 219 Occ=0.000000D+00 E= 1.468807D+00 MO Center= 1.6D-01, -2.9D-02, 4.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.837843 4 C s 362 -10.421594 13 C s 43 -7.372449 2 C s 271 -7.173316 10 C s 275 6.095686 10 C s 130 -4.225632 5 F s 278 4.147181 10 C pz 126 3.769152 5 F s 184 -3.786044 7 C s 361 -3.576388 13 C pz Vector 220 Occ=0.000000D+00 E= 1.479594D+00 MO Center= -1.7D-01, 1.9D-01, 9.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.911586 10 C s 362 -7.726311 13 C s 184 -6.515507 7 C s 101 5.970773 4 C s 358 4.977584 13 C s 97 4.300862 4 C s 130 -4.063636 5 F s 159 -3.501811 6 F s 333 -3.131805 12 F s 329 2.781904 12 F s Vector 221 Occ=0.000000D+00 E= 1.484658D+00 MO Center= -2.3D-01, -1.2D-01, -4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.413620 10 C s 271 4.291979 10 C s 97 -3.569299 4 C s 246 2.816467 9 F s 387 2.719301 14 F s 189 -2.659537 7 C px 188 -2.624614 7 C s 191 -2.495343 7 C pz 43 -2.365148 2 C s 358 -2.297324 13 C s Vector 222 Occ=0.000000D+00 E= 1.495870D+00 MO Center= -5.0D-01, -3.2D-02, -4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.999656 2 C s 101 -8.978033 4 C s 97 6.202303 4 C s 39 5.752541 2 C s 271 -4.572056 10 C s 467 -3.197135 17 H s 68 2.827032 3 F s 72 -2.728586 3 F s 358 -2.670302 13 C s 56 -2.555158 2 C dyy Vector 223 Occ=0.000000D+00 E= 1.501318D+00 MO Center= 3.0D-01, 2.0D-02, -5.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.013179 10 C s 101 -12.161735 4 C s 362 -10.752959 13 C s 39 5.191401 2 C s 304 -5.074008 11 F s 185 4.834848 7 C px 184 -4.660370 7 C s 276 -4.443302 10 C px 333 -4.368012 12 F s 98 3.868579 4 C px Vector 224 Occ=0.000000D+00 E= 1.510217D+00 MO Center= 2.8D-01, -1.6D-01, 5.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.971540 13 C s 39 5.133668 2 C s 391 -4.503040 14 F s 188 3.911663 7 C s 354 -3.628379 13 C s 359 3.525934 13 C px 184 3.320017 7 C s 275 -3.126806 10 C s 445 3.127762 16 F s 372 -3.031323 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516540D+00 MO Center= -8.0D-01, -1.2D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.286879 4 C s 43 -9.576529 2 C s 358 7.736221 13 C s 39 7.137698 2 C s 130 -4.221247 5 F s 217 -3.746115 8 F s 362 -3.746828 13 C s 72 -3.616973 3 F s 103 3.149094 4 C py 449 -3.037901 16 F s Vector 226 Occ=0.000000D+00 E= 1.539581D+00 MO Center= 1.7D-01, 4.1D-02, 1.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.264263 10 C s 271 8.406459 10 C s 362 -8.297243 13 C s 188 -7.531459 7 C s 97 -6.156612 4 C s 333 -3.412551 12 F s 68 -3.207073 3 F s 184 3.139392 7 C s 276 -3.097979 10 C px 185 -3.052195 7 C px Vector 227 Occ=0.000000D+00 E= 1.540661D+00 MO Center= -2.3D-01, 1.1D-01, 3.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.621114 4 C s 43 -14.893112 2 C s 188 -13.877737 7 C s 275 9.157007 10 C s 358 -7.184110 13 C s 362 -6.807811 13 C s 130 -5.845535 5 F s 97 -5.125202 4 C s 184 4.640416 7 C s 333 -4.630595 12 F s Vector 228 Occ=0.000000D+00 E= 1.546041D+00 MO Center= -2.5D-01, 2.5D-01, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.656075 10 C s 188 -11.163323 7 C s 362 -8.853936 13 C s 358 8.792182 13 C s 271 -7.686420 10 C s 184 6.882523 7 C s 39 -4.869191 2 C s 101 4.028519 4 C s 333 -3.567222 12 F s 276 -3.519266 10 C px Vector 229 Occ=0.000000D+00 E= 1.558148D+00 MO Center= 3.7D-01, -7.5D-02, -3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.037661 7 C s 362 -5.358298 13 C s 43 -5.013171 2 C s 184 -4.280935 7 C s 271 -4.184685 10 C s 97 -3.836977 4 C s 275 3.087452 10 C s 217 -2.830444 8 F s 290 2.401448 10 C dzz 40 2.219163 2 C px Vector 230 Occ=0.000000D+00 E= 1.580531D+00 MO Center= -3.7D-01, -6.7D-02, -1.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.843416 13 C s 101 11.488806 4 C s 39 8.655566 2 C s 271 -7.861782 10 C s 97 7.136655 4 C s 188 -5.430633 7 C s 184 3.754698 7 C s 354 3.704257 13 C s 14 -3.663292 1 F s 155 3.519583 6 F s Vector 231 Occ=0.000000D+00 E= 1.583194D+00 MO Center= -3.4D-01, 2.0D-01, -4.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.853581 4 C s 39 -13.103866 2 C s 43 -12.510087 2 C s 275 -7.060299 10 C s 246 -3.870668 9 F s 103 3.654206 4 C py 35 3.343459 2 C s 362 3.326980 13 C s 333 3.144198 12 F s 185 3.005757 7 C px Vector 232 Occ=0.000000D+00 E= 1.588023D+00 MO Center= 4.9D-01, -3.5D-01, -4.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.451329 7 C s 362 -10.066587 13 C s 275 7.795074 10 C s 184 7.659405 7 C s 101 -7.611127 4 C s 217 -6.637328 8 F s 246 -6.274605 9 F s 271 5.715112 10 C s 333 -5.569944 12 F s 278 4.094373 10 C pz Vector 233 Occ=0.000000D+00 E= 1.609945D+00 MO Center= 6.4D-02, -1.2D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.671831 10 C s 97 -8.052921 4 C s 184 -6.626220 7 C s 275 -6.618211 10 C s 43 -5.601229 2 C s 362 4.671551 13 C s 358 4.318803 13 C s 101 3.976722 4 C s 188 3.625984 7 C s 333 -3.412672 12 F s Vector 234 Occ=0.000000D+00 E= 1.616748D+00 MO Center= -1.9D-01, 1.0D-01, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.916015 4 C s 271 -14.977090 10 C s 275 -10.960131 10 C s 101 10.818562 4 C s 358 -10.699808 13 C s 43 -5.272436 2 C s 333 4.788536 12 F s 267 4.154655 10 C s 130 -4.002123 5 F s 39 -3.922510 2 C s Vector 235 Occ=0.000000D+00 E= 1.624687D+00 MO Center= -4.3D-02, -3.8D-01, -7.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.830820 7 C s 101 10.500137 4 C s 97 -9.384568 4 C s 39 -8.667419 2 C s 43 -7.433873 2 C s 180 -7.178088 7 C s 275 7.211076 10 C s 246 -6.210050 9 F s 198 -5.478591 7 C dxx 188 -5.207238 7 C s Vector 236 Occ=0.000000D+00 E= 1.642891D+00 MO Center= 5.7D-01, 1.0D-01, 8.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.078458 13 C s 271 -12.715026 10 C s 97 11.032642 4 C s 275 -7.950199 10 C s 101 7.165016 4 C s 43 -5.998105 2 C s 39 4.979290 2 C s 354 -4.783683 13 C s 362 4.707254 13 C s 130 -3.989269 5 F s Vector 237 Occ=0.000000D+00 E= 1.662013D+00 MO Center= 3.1D-01, 9.4D-02, 2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.877002 7 C s 188 14.526893 7 C s 101 -11.995519 4 C s 358 -10.673106 13 C s 97 -7.812758 4 C s 275 -7.787951 10 C s 39 -6.398936 2 C s 180 -5.437316 7 C s 43 5.105506 2 C s 203 -4.304515 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670741D+00 MO Center= 1.9D-02, -2.9D-01, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.037642 7 C s 275 -9.351336 10 C s 271 -9.137826 10 C s 358 -6.154175 13 C s 362 5.787126 13 C s 97 -5.404261 4 C s 188 5.358466 7 C s 39 -5.101150 2 C s 99 3.751496 4 C py 180 -3.466641 7 C s Vector 239 Occ=0.000000D+00 E= 1.694099D+00 MO Center= 5.3D-02, -1.4D-02, 9.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.760727 4 C s 271 23.239888 10 C s 358 -15.891985 13 C s 39 -15.688360 2 C s 101 9.643435 4 C s 43 -6.658909 2 C s 93 -5.917954 4 C s 267 -5.833044 10 C s 304 -5.351026 11 F s 159 -5.303716 6 F s Vector 240 Occ=0.000000D+00 E= 1.708389D+00 MO Center= -3.1D-01, 1.0D-01, -8.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.104666 2 C s 358 -15.416821 13 C s 271 11.515230 10 C s 184 -7.908616 7 C s 97 -5.259047 4 C s 186 -4.973747 7 C py 275 4.727338 10 C s 99 -4.615323 4 C py 40 4.470895 2 C px 43 4.304797 2 C s Vector 241 Occ=0.000000D+00 E= 1.748279D+00 MO Center= -8.3D-02, 5.6D-02, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.644820 4 C s 39 19.455475 2 C s 271 14.680345 10 C s 358 -8.923084 13 C s 275 -8.353383 10 C s 101 8.265933 4 C s 35 -6.122582 2 C s 93 5.145656 4 C s 53 -4.601165 2 C dxx 329 -3.945051 12 F s Vector 242 Occ=0.000000D+00 E= 1.769812D+00 MO Center= 2.8D-02, -4.8D-02, -9.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.889146 7 C s 271 -15.305275 10 C s 358 11.147962 13 C s 188 -10.563118 7 C s 97 -10.156014 4 C s 275 5.686082 10 C s 180 -5.597079 7 C s 267 4.117237 10 C s 198 -3.882662 7 C dxx 203 -3.643900 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.791833D+00 MO Center= -1.5D-01, 1.1D-01, -3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.303102 4 C s 275 -4.176961 10 C s 242 -3.752130 9 F s 329 -2.891051 12 F s 159 -2.759801 6 F s 100 -2.654349 4 C pz 304 2.650492 11 F s 387 2.361834 14 F s 272 -2.317881 10 C px 213 2.260481 8 F s Vector 244 Occ=0.000000D+00 E= 1.830479D+00 MO Center= -4.1D-01, 8.2D-02, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.996095 2 C s 271 6.597183 10 C s 97 4.760385 4 C s 184 4.565725 7 C s 358 3.628927 13 C s 126 -3.211226 5 F s 213 -2.946778 8 F s 445 -2.821559 16 F s 10 -2.781155 1 F s 387 -2.668433 14 F s Vector 245 Occ=0.000000D+00 E= 1.958608D+00 MO Center= 1.4D-02, -2.0D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.654712 7 C s 97 -4.913951 4 C s 275 -4.760606 10 C s 39 3.633977 2 C s 101 -3.179019 4 C s 358 -2.498155 13 C s 449 1.533187 16 F s 184 1.267090 7 C s 276 1.118045 10 C px 304 1.104621 11 F s Vector 246 Occ=0.000000D+00 E= 1.976069D+00 MO Center= 5.8D-01, -4.7D-01, 1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.072586 4 C s 39 -3.927383 2 C s 184 -3.303642 7 C s 275 2.825364 10 C s 271 2.276050 10 C s 362 -2.009926 13 C s 43 -1.585505 2 C s 188 1.421536 7 C s 185 1.309005 7 C px 93 -1.016666 4 C s Vector 247 Occ=0.000000D+00 E= 1.991566D+00 MO Center= 3.0D-01, 6.2D-02, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.690520 2 C s 97 -2.805015 4 C s 188 -2.582441 7 C s 358 2.191164 13 C s 43 1.881515 2 C s 189 1.487000 7 C px 40 1.315429 2 C px 35 -1.157607 2 C s 14 -1.058633 1 F s 246 1.022978 9 F s Vector 248 Occ=0.000000D+00 E= 2.002450D+00 MO Center= 7.0D-02, 6.0D-02, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.803862 2 C s 271 2.615500 10 C s 184 -2.412100 7 C s 358 -2.337780 13 C s 188 -2.248620 7 C s 275 1.840896 10 C s 362 -1.590214 13 C s 100 1.571365 4 C pz 273 -1.504743 10 C py 14 -1.464714 1 F s Vector 249 Occ=0.000000D+00 E= 2.013771D+00 MO Center= 8.0D-02, -7.7D-02, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.020910 10 C s 97 3.750307 4 C s 101 -3.462413 4 C s 188 3.390189 7 C s 43 2.202638 2 C s 39 -2.075270 2 C s 126 -1.570329 5 F s 271 1.309238 10 C s 100 1.222190 4 C pz 274 -1.063643 10 C pz Vector 250 Occ=0.000000D+00 E= 2.029784D+00 MO Center= -1.9D-01, -9.5D-02, -5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.020985 4 C s 39 -3.295450 2 C s 187 -2.131725 7 C pz 188 -1.917916 7 C s 101 1.673269 4 C s 274 -1.357530 10 C pz 93 -1.254895 4 C s 185 -1.099327 7 C px 98 -1.079647 4 C px 242 -1.075836 9 F s Vector 251 Occ=0.000000D+00 E= 2.037705D+00 MO Center= 4.6D-01, -5.5D-02, 8.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.608762 4 C s 39 -3.358511 2 C s 184 -3.086967 7 C s 188 -3.035970 7 C s 358 -2.586623 13 C s 43 -2.351922 2 C s 97 2.344609 4 C s 360 1.795237 13 C py 391 1.549387 14 F s 273 -1.523110 10 C py Vector 252 Occ=0.000000D+00 E= 2.044264D+00 MO Center= 8.8D-01, -3.5D-01, 1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.236068 7 C s 39 3.090069 2 C s 275 -2.588165 10 C s 362 2.508503 13 C s 97 2.334320 4 C s 300 -1.997344 11 F s 329 -1.914036 12 F s 272 1.895271 10 C px 359 -1.795831 13 C px 101 1.475834 4 C s Vector 253 Occ=0.000000D+00 E= 2.054222D+00 MO Center= -1.4D-01, 8.3D-02, -3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.357190 7 C s 362 -3.723565 13 C s 39 2.982477 2 C s 43 -2.954809 2 C s 275 2.642383 10 C s 271 2.053122 10 C s 333 -1.834632 12 F s 217 -1.685407 8 F s 358 1.526213 13 C s 184 1.490867 7 C s Vector 254 Occ=0.000000D+00 E= 2.065351D+00 MO Center= 3.1D-01, -2.1D-01, -4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.763256 4 C s 97 4.352816 4 C s 275 -3.818159 10 C s 358 3.148187 13 C s 271 -2.813143 10 C s 43 -2.523302 2 C s 188 2.205146 7 C s 191 1.564286 7 C pz 130 -1.467347 5 F s 39 -1.354064 2 C s Vector 255 Occ=0.000000D+00 E= 2.070637D+00 MO Center= -4.1D-01, -3.6D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.373049 2 C s 358 4.204188 13 C s 101 3.869807 4 C s 362 -3.774073 13 C s 97 -3.136414 4 C s 275 2.708348 10 C s 184 -2.653371 7 C s 274 -2.123922 10 C pz 188 -1.706917 7 C s 35 -1.408079 2 C s Vector 256 Occ=0.000000D+00 E= 2.085502D+00 MO Center= 2.8D-01, 3.8D-01, 7.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.936534 2 C s 97 -3.911795 4 C s 101 -3.136686 4 C s 358 -2.649125 13 C s 271 2.253519 10 C s 14 -2.051507 1 F s 188 -1.768294 7 C s 159 1.589127 6 F s 99 1.524693 4 C py 242 1.515553 9 F s Vector 257 Occ=0.000000D+00 E= 2.090488D+00 MO Center= 3.1D-01, -3.5D-01, 6.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.471682 7 C s 39 5.901494 2 C s 184 -4.715387 7 C s 358 2.422242 13 C s 362 2.116032 13 C s 35 -1.870809 2 C s 246 1.548758 9 F s 278 -1.434771 10 C pz 126 1.372919 5 F s 53 -1.311700 2 C dxx Vector 258 Occ=0.000000D+00 E= 2.101766D+00 MO Center= 2.1D-01, 1.9D-01, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.972762 10 C s 97 4.292847 4 C s 101 -2.402810 4 C s 358 2.360721 13 C s 271 -2.248370 10 C s 189 -2.087516 7 C px 362 -2.029183 13 C s 185 1.829799 7 C px 213 -1.806703 8 F s 304 -1.541053 11 F s Vector 259 Occ=0.000000D+00 E= 2.114656D+00 MO Center= -5.6D-02, -6.8D-02, 4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.133356 7 C s 101 -6.297346 4 C s 271 -4.156110 10 C s 275 -3.165128 10 C s 97 -3.009767 4 C s 102 -1.679408 4 C px 99 -1.588497 4 C py 184 -1.524106 7 C s 213 1.400494 8 F s 274 -1.308761 10 C pz Vector 260 Occ=0.000000D+00 E= 2.117849D+00 MO Center= -2.0D-01, -6.6D-02, 9.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.236152 10 C s 39 -4.903137 2 C s 184 4.425532 7 C s 275 2.797384 10 C s 97 -2.590417 4 C s 188 -2.032691 7 C s 98 -1.825841 4 C px 101 1.642542 4 C s 333 -1.577516 12 F s 99 1.508763 4 C py Vector 261 Occ=0.000000D+00 E= 2.133903D+00 MO Center= -6.1D-01, -9.5D-02, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.949515 4 C s 184 -4.977534 7 C s 275 2.749343 10 C s 101 -1.783807 4 C s 93 -1.683144 4 C s 300 -1.511266 11 F s 39 1.449946 2 C s 271 1.432562 10 C s 100 1.406735 4 C pz 188 -1.306886 7 C s Vector 262 Occ=0.000000D+00 E= 2.148395D+00 MO Center= 3.8D-01, 3.0D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.868898 13 C s 184 -6.130899 7 C s 97 -3.728570 4 C s 274 -2.633414 10 C pz 354 -2.610673 13 C s 275 -2.505642 10 C s 185 -2.438385 7 C px 362 2.181500 13 C s 217 1.765507 8 F s 375 -1.698787 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.179397D+00 MO Center= -6.7D-01, 3.8D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.503969 7 C s 97 -4.693778 4 C s 358 4.437555 13 C s 271 -4.217547 10 C s 188 3.263340 7 C s 246 -1.688593 9 F s 361 -1.586582 13 C pz 274 -1.561781 10 C pz 98 -1.544902 4 C px 329 1.456513 12 F s Vector 264 Occ=0.000000D+00 E= 2.201626D+00 MO Center= 4.1D-01, -3.5D-02, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.129743 10 C s 39 4.289465 2 C s 97 -4.253334 4 C s 358 -3.265286 13 C s 186 -3.021744 7 C py 333 -2.914249 12 F s 267 -2.881729 10 C s 273 2.327819 10 C py 184 -2.148023 7 C s 329 -2.153587 12 F s Vector 265 Occ=0.000000D+00 E= 2.219668D+00 MO Center= -7.1D-01, 4.7D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.363210 4 C s 39 -4.434645 2 C s 188 3.980767 7 C s 101 3.502673 4 C s 43 -3.247167 2 C s 362 -3.031072 13 C s 93 -2.106940 4 C s 130 -1.988163 5 F s 217 -1.751383 8 F s 35 1.736759 2 C s Vector 266 Occ=0.000000D+00 E= 2.237004D+00 MO Center= -3.1D-01, 5.8D-01, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.318070 10 C s 184 -4.369931 7 C s 39 -3.493818 2 C s 304 -2.165510 11 F s 101 2.059048 4 C s 275 2.009797 10 C s 42 -1.666494 2 C pz 97 1.490691 4 C s 273 -1.490422 10 C py 267 -1.396858 10 C s Vector 267 Occ=0.000000D+00 E= 2.280230D+00 MO Center= -9.4D-02, -4.1D-01, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.018176 7 C s 358 -5.944281 13 C s 101 4.655561 4 C s 180 -3.497964 7 C s 217 -2.647609 8 F s 213 -2.582199 8 F s 198 -2.301932 7 C dxx 186 -2.289524 7 C py 97 -2.270253 4 C s 203 -2.125629 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.288131D+00 MO Center= 3.1D-01, -3.1D-01, 4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.054111 10 C s 184 -7.209036 7 C s 358 -4.759678 13 C s 275 -4.671365 10 C s 188 3.267415 7 C s 187 -3.192072 7 C pz 97 -2.875818 4 C s 43 -2.726851 2 C s 267 -2.633613 10 C s 101 2.222883 4 C s Vector 269 Occ=0.000000D+00 E= 2.315333D+00 MO Center= 2.2D-01, 4.4D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.216755 10 C s 275 3.879710 10 C s 184 3.247463 7 C s 358 3.257930 13 C s 242 -2.798488 9 F s 39 -2.764856 2 C s 188 2.672594 7 C s 187 -2.377232 7 C pz 246 -2.177204 9 F s 362 -2.082749 13 C s Vector 270 Occ=0.000000D+00 E= 2.325879D+00 MO Center= -2.0D-01, 1.8D-02, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.040379 7 C s 358 4.013442 13 C s 39 -3.434714 2 C s 272 2.816036 10 C px 97 -2.699264 4 C s 100 2.524620 4 C pz 304 -2.049224 11 F s 159 1.729888 6 F s 273 -1.541564 10 C py 300 -1.489781 11 F s Vector 271 Occ=0.000000D+00 E= 2.339530D+00 MO Center= 6.0D-02, 2.5D-01, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.566309 4 C s 184 -11.566654 7 C s 188 7.065784 7 C s 275 -4.862006 10 C s 101 -4.353877 4 C s 93 -3.242040 4 C s 180 2.823028 7 C s 186 -2.206894 7 C py 39 2.112285 2 C s 114 -1.959297 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.381310D+00 MO Center= 3.0D-01, -4.3D-01, 6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.863356 10 C s 184 5.262075 7 C s 97 -3.902611 4 C s 358 -2.441948 13 C s 101 -2.324938 4 C s 100 -2.212695 4 C pz 267 -2.113905 10 C s 359 1.828861 13 C px 43 1.646365 2 C s 126 1.648341 5 F s Vector 273 Occ=0.000000D+00 E= 2.411203D+00 MO Center= -4.9D-02, 1.9D-01, 2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.980300 7 C s 101 -1.758472 4 C s 275 -1.468637 10 C s 97 1.067771 4 C s 271 1.035521 10 C s 290 -0.954608 10 C dzz 329 -0.925810 12 F s 41 -0.880952 2 C py 100 -0.839866 4 C pz 130 -0.825337 5 F s Vector 274 Occ=0.000000D+00 E= 2.428554D+00 MO Center= 1.3D-01, 5.9D-02, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.654974 10 C s 358 -5.114704 13 C s 184 -4.467624 7 C s 275 -2.339233 10 C s 272 -2.245546 10 C px 361 2.041077 13 C pz 186 -1.742898 7 C py 329 -1.496602 12 F s 188 1.337628 7 C s 267 -1.255121 10 C s Vector 275 Occ=0.000000D+00 E= 2.441212D+00 MO Center= -3.6D-01, -2.2D-01, -7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.584299 4 C s 184 3.427487 7 C s 271 2.688891 10 C s 43 -1.862311 2 C s 159 -1.844723 6 F s 101 1.504372 4 C s 275 1.406929 10 C s 213 -1.378024 8 F s 155 -1.336048 6 F s 188 1.282249 7 C s Vector 276 Occ=0.000000D+00 E= 2.459151D+00 MO Center= -7.9D-01, 3.9D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.174460 10 C s 97 -3.099957 4 C s 188 1.870558 7 C s 187 -1.835592 7 C pz 184 -1.733352 7 C s 39 -1.462505 2 C s 185 -1.456290 7 C px 273 -1.438746 10 C py 267 -1.106725 10 C s 113 -1.053963 4 C dxz Vector 277 Occ=0.000000D+00 E= 2.502304D+00 MO Center= 9.6D-02, 2.3D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.576482 7 C s 39 -3.071852 2 C s 358 -2.013991 13 C s 271 1.853622 10 C s 362 1.858436 13 C s 186 1.715198 7 C py 274 1.445087 10 C pz 278 -1.057477 10 C pz 43 -0.997468 2 C s 72 0.996467 3 F s Vector 278 Occ=0.000000D+00 E= 2.525137D+00 MO Center= 1.5D-01, -1.6D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.120957 10 C s 188 2.781184 7 C s 97 2.275437 4 C s 43 -2.078054 2 C s 98 2.032780 4 C px 304 -1.935234 11 F s 358 1.899477 13 C s 362 -1.871776 13 C s 272 1.845290 10 C px 100 -1.721567 4 C pz Vector 279 Occ=0.000000D+00 E= 2.539915D+00 MO Center= -3.8D-01, 2.7D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.380920 7 C s 100 3.097928 4 C pz 273 -2.619309 10 C py 126 -2.554700 5 F s 358 -2.465064 13 C s 42 2.370743 2 C pz 14 -2.181550 1 F s 333 2.060624 12 F s 159 1.789308 6 F s 10 -1.763320 1 F s Vector 280 Occ=0.000000D+00 E= 2.555530D+00 MO Center= -4.6D-01, 4.5D-01, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.711066 4 C s 184 4.750698 7 C s 358 -4.420201 13 C s 43 -4.055525 2 C s 362 -3.628072 13 C s 275 3.419222 10 C s 271 3.069725 10 C s 217 -2.555889 8 F s 97 2.521582 4 C s 159 -2.164053 6 F s Vector 281 Occ=0.000000D+00 E= 2.570711D+00 MO Center= -2.0D-01, 4.4D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.783257 4 C s 275 2.714363 10 C s 362 -2.111238 13 C s 273 1.608926 10 C py 42 1.462179 2 C pz 14 -1.448009 1 F s 246 -1.334269 9 F s 358 1.312478 13 C s 43 -1.282166 2 C s 187 -1.151773 7 C pz Vector 282 Occ=0.000000D+00 E= 2.586521D+00 MO Center= 5.2D-01, -1.9D-01, 9.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.397489 7 C s 97 -5.869757 4 C s 271 4.118744 10 C s 360 3.156390 13 C py 387 2.757479 14 F s 272 -2.452969 10 C px 329 -2.412083 12 F s 391 2.303816 14 F s 361 2.211646 13 C pz 358 -2.184261 13 C s Vector 283 Occ=0.000000D+00 E= 2.603701D+00 MO Center= 5.6D-01, -3.2D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.344150 13 C px 39 3.643406 2 C s 416 -3.279385 15 F s 445 2.671843 16 F s 420 -2.414132 15 F s 186 -2.252018 7 C py 449 2.178759 16 F s 97 -1.909438 4 C s 275 1.913567 10 C s 358 -1.822113 13 C s Vector 284 Occ=0.000000D+00 E= 2.625328D+00 MO Center= 4.2D-01, -3.0D-01, 6.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.619623 7 C s 271 -4.362539 10 C s 275 -3.380319 10 C s 187 3.029082 7 C pz 188 2.997533 7 C s 358 -2.992112 13 C s 360 2.506953 13 C py 213 -2.247725 8 F s 217 -2.124122 8 F s 180 -2.113350 7 C s Vector 285 Occ=0.000000D+00 E= 2.645227D+00 MO Center= 5.6D-01, -6.4D-02, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.086699 7 C s 39 -2.954169 2 C s 273 2.871208 10 C py 271 -2.739246 10 C s 300 2.703003 11 F s 329 -2.305916 12 F s 180 -2.087434 7 C s 272 -1.779919 10 C px 304 1.785500 11 F s 359 1.564470 13 C px Vector 286 Occ=0.000000D+00 E= 2.655870D+00 MO Center= -2.9D-01, 7.0D-02, -4.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.956014 10 C s 97 -4.826139 4 C s 39 3.782814 2 C s 100 -3.661792 4 C pz 184 -3.551602 7 C s 358 -2.957989 13 C s 186 -2.762245 7 C py 272 -2.742446 10 C px 267 -2.355167 10 C s 242 2.256533 9 F s Vector 287 Occ=0.000000D+00 E= 2.669247D+00 MO Center= 1.2D-01, -1.9D-01, -5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.836680 10 C s 97 5.659024 4 C s 275 -2.586122 10 C s 93 -2.203531 4 C s 186 1.800069 7 C py 416 -1.636167 15 F s 126 1.533788 5 F s 272 1.425416 10 C px 101 1.353147 4 C s 111 -1.319461 4 C dxx Vector 288 Occ=0.000000D+00 E= 2.684841D+00 MO Center= -2.9D-02, -3.8D-02, -2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.467022 7 C py 184 2.882853 7 C s 213 2.761237 8 F s 39 -2.717536 2 C s 100 2.123304 4 C pz 101 -2.039706 4 C s 271 -1.930439 10 C s 155 1.880775 6 F s 242 -1.840039 9 F s 201 -1.803678 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699811D+00 MO Center= -5.5D-01, -1.1D-01, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.817406 6 F s 184 -2.459560 7 C s 97 2.406056 4 C s 93 -2.298596 4 C s 100 2.286935 4 C pz 186 -2.012437 7 C py 116 -1.976471 4 C dzz 98 1.732071 4 C px 99 1.542307 4 C py 272 1.366900 10 C px Vector 290 Occ=0.000000D+00 E= 2.722952D+00 MO Center= 4.5D-01, -2.2D-01, -5.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.345621 7 C s 97 -4.937150 4 C s 188 -3.806817 7 C s 362 2.704300 13 C s 358 -2.479765 13 C s 187 2.360338 7 C pz 180 -2.189982 7 C s 361 2.166103 13 C pz 300 -1.839303 11 F s 201 -1.737139 7 C dyy Vector 291 Occ=0.000000D+00 E= 2.732727D+00 MO Center= 1.9D-01, 1.9D-01, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.708992 10 C s 184 -4.530363 7 C s 358 -2.766602 13 C s 273 -2.636447 10 C py 126 2.305466 5 F s 187 -2.257473 7 C pz 288 -2.189603 10 C dyy 267 -2.103563 10 C s 329 2.044489 12 F s 242 -1.815647 9 F s Vector 292 Occ=0.000000D+00 E= 2.790177D+00 MO Center= -5.7D-01, 3.8D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.588205 4 C s 39 -5.685593 2 C s 101 -4.870100 4 C s 184 -4.330558 7 C s 185 2.683169 7 C px 99 2.356943 4 C py 466 2.364935 17 H s 43 2.256201 2 C s 41 1.876032 2 C py 275 1.813829 10 C s Vector 293 Occ=0.000000D+00 E= 2.815913D+00 MO Center= -5.8D-01, 5.1D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.987593 10 C s 358 -5.416847 13 C s 101 5.231423 4 C s 39 4.766497 2 C s 275 -4.719504 10 C s 267 -2.789012 10 C s 466 -2.551923 17 H s 272 -2.501530 10 C px 300 2.240600 11 F s 362 2.217846 13 C s Vector 294 Occ=0.000000D+00 E= 2.829132D+00 MO Center= -8.0D-01, 2.0D-01, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.755528 10 C s 101 3.933541 4 C s 39 3.903723 2 C s 466 -2.806590 17 H s 43 -2.199225 2 C s 99 -1.779206 4 C py 187 -1.769545 7 C pz 57 1.722216 2 C dyz 242 -1.599520 9 F s 97 -1.553597 4 C s Vector 295 Occ=0.000000D+00 E= 2.911849D+00 MO Center= -9.4D-02, -1.0D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.356611 10 C s 271 -5.298690 10 C s 358 4.062304 13 C s 362 -3.112357 13 C s 97 2.697547 4 C s 466 -2.520533 17 H s 184 2.449572 7 C s 185 2.402900 7 C px 354 -2.383567 13 C s 101 -2.054145 4 C s Vector 296 Occ=0.000000D+00 E= 2.939036D+00 MO Center= 2.8D-01, 1.2D-01, -1.8D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.799491 9 F s 286 2.531467 10 C dxy 43 2.084551 2 C s 186 -2.050338 7 C py 466 -1.938499 17 H s 185 -1.806443 7 C px 203 -1.642010 7 C dzz 275 -1.523489 10 C s 373 -1.503342 13 C dxy 187 1.488551 7 C pz Vector 297 Occ=0.000000D+00 E= 2.982204D+00 MO Center= -1.4D+00, 4.9D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.689552 4 C s 275 -3.335344 10 C s 101 3.256312 4 C s 40 -2.549677 2 C px 43 -2.542278 2 C s 466 -2.506690 17 H s 39 -2.174845 2 C s 362 1.876936 13 C s 358 -1.721960 13 C s 116 -1.573184 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000909D+00 MO Center= -7.1D-01, -5.7D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.633593 4 C s 39 3.427955 2 C s 184 3.438672 7 C s 99 -2.593187 4 C py 112 2.489591 4 C dxy 213 2.193003 8 F s 186 2.048348 7 C py 199 2.057680 7 C dxy 273 1.698209 10 C py 329 -1.643047 12 F s Vector 299 Occ=0.000000D+00 E= 3.047714D+00 MO Center= -5.2D-02, -2.0D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.212862 7 C s 271 -3.283365 10 C s 186 2.441316 7 C py 113 2.251553 4 C dxz 272 2.148877 10 C px 187 2.132530 7 C pz 200 1.933575 7 C dxz 180 -1.800639 7 C s 100 -1.779749 4 C pz 466 -1.744213 17 H s Vector 300 Occ=0.000000D+00 E= 3.114268D+00 MO Center= 1.3D-01, -3.0D-02, -2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.017069 7 C s 43 -2.692382 2 C s 184 -2.584526 7 C s 97 2.538463 4 C s 274 -1.999231 10 C pz 213 -1.892728 8 F s 362 -1.702199 13 C s 99 -1.497964 4 C py 358 1.503202 13 C s 201 1.464931 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.135214D+00 MO Center= 3.0D-01, -1.1D-01, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.813182 2 C s 184 2.766214 7 C s 188 -2.037576 7 C s 271 -1.912903 10 C s 287 -1.907111 10 C dxz 373 1.875121 13 C dxy 272 1.658166 10 C px 300 -1.507889 11 F s 376 1.368875 13 C dyz 275 1.192006 10 C s Vector 302 Occ=0.000000D+00 E= 3.149590D+00 MO Center= 6.8D-01, -2.6D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.029660 7 C s 329 1.918964 12 F s 273 -1.856199 10 C py 376 1.677976 13 C dyz 271 1.643157 10 C s 288 -1.633548 10 C dyy 362 -1.629238 13 C s 289 1.370447 10 C dyz 184 -1.343863 7 C s 372 -1.310090 13 C dxx Vector 303 Occ=0.000000D+00 E= 3.244197D+00 MO Center= -1.6D-02, -7.2D-02, 7.3D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.010790 10 C s 188 2.592660 7 C s 416 2.026803 15 F s 329 2.011590 12 F s 126 -1.860476 5 F s 185 -1.772755 7 C px 445 1.735342 16 F s 155 -1.721121 6 F s 362 -1.671596 13 C s 99 -1.654510 4 C py Vector 304 Occ=0.000000D+00 E= 3.309321D+00 MO Center= -5.4D-01, 8.0D-02, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.995379 7 C s 39 1.999325 2 C s 242 -2.000189 9 F s 101 -1.828277 4 C s 275 -1.540092 10 C s 97 1.472201 4 C s 99 -1.326485 4 C py 466 1.324982 17 H s 186 1.218049 7 C py 246 -1.170411 9 F s Vector 305 Occ=0.000000D+00 E= 3.328918D+00 MO Center= -1.5D-02, -6.3D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.219584 7 C s 300 1.112217 11 F s 100 1.083501 4 C pz 155 1.061069 6 F s 272 -0.982611 10 C px 35 -0.899248 2 C s 101 -0.843867 4 C s 466 0.828378 17 H s 159 0.809922 6 F s 112 -0.770830 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.348016D+00 MO Center= -1.1D+00, 5.6D-01, -7.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.908891 2 C dyz 38 1.507330 2 C pz 68 1.447864 3 F s 100 1.326655 4 C pz 55 1.305165 2 C dxz 42 1.240036 2 C pz 54 -0.959671 2 C dxy 155 0.942747 6 F s 10 -0.910465 1 F s 126 -0.868810 5 F s Vector 307 Occ=0.000000D+00 E= 3.364341D+00 MO Center= -1.2D-01, 1.1D-01, -6.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.459840 7 C s 101 -2.317271 4 C s 39 2.126404 2 C s 57 -1.549634 2 C dyz 275 1.386324 10 C s 10 1.346586 1 F s 300 -1.320184 11 F s 387 -1.312685 14 F s 185 1.287355 7 C px 100 -1.275358 4 C pz Vector 308 Occ=0.000000D+00 E= 3.385895D+00 MO Center= 1.3D-01, 1.9D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.901803 4 C s 188 -2.531362 7 C s 39 -2.092959 2 C s 272 -1.911301 10 C px 300 1.903967 11 F s 275 -1.789598 10 C s 466 -1.477250 17 H s 41 1.252606 2 C py 271 1.236494 10 C s 445 1.188512 16 F s Vector 309 Occ=0.000000D+00 E= 3.400890D+00 MO Center= 8.0D-02, -9.1D-02, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.238903 10 C s 416 1.985130 15 F s 271 -1.903383 10 C s 374 -1.592644 13 C dxz 359 -1.574116 13 C px 184 1.529016 7 C s 39 -1.448542 2 C s 188 -1.301522 7 C s 186 1.276408 7 C py 360 -1.184114 13 C py Vector 310 Occ=0.000000D+00 E= 3.429394D+00 MO Center= 9.3D-02, -4.9D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.886476 4 C s 358 2.474564 13 C s 466 -1.980292 17 H s 184 -1.887720 7 C s 39 -1.601913 2 C s 242 -1.577906 9 F s 387 -1.577423 14 F s 360 -1.491153 13 C py 187 -1.475414 7 C pz 35 1.396457 2 C s Vector 311 Occ=0.000000D+00 E= 3.455844D+00 MO Center= -3.0D-02, -5.0D-02, -1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.268609 4 C s 126 -1.743992 5 F s 300 -1.590530 11 F s 213 -1.578706 8 F s 329 -1.536650 12 F s 466 -1.540402 17 H s 39 -1.525215 2 C s 242 -1.517705 9 F s 274 -1.485028 10 C pz 35 1.437284 2 C s Vector 312 Occ=0.000000D+00 E= 3.460198D+00 MO Center= -1.2D+00, 6.8D-01, -6.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.360626 17 H s 188 -2.093231 7 C s 55 -2.055781 2 C dxz 358 -1.987459 13 C s 40 1.729059 2 C px 100 1.434123 4 C pz 445 1.314227 16 F s 98 -1.222487 4 C px 271 1.227788 10 C s 49 1.192159 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.464346D+00 MO Center= -7.0D-01, 4.4D-01, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.069213 7 C s 43 -1.714564 2 C s 41 -1.654526 2 C py 98 1.601943 4 C px 358 -1.604224 13 C s 376 -1.591365 13 C dyz 97 1.459063 4 C s 93 -1.426496 4 C s 42 -1.236325 2 C pz 114 -1.196382 4 C dyy Vector 314 Occ=0.000000D+00 E= 3.483374D+00 MO Center= -1.1D-01, 6.9D-02, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.424280 10 C s 373 2.423864 13 C dxy 101 -2.347620 4 C s 155 2.107573 6 F s 445 2.022482 16 F s 115 -1.616307 4 C dyz 359 1.445857 13 C px 41 -1.402776 2 C py 358 -1.409387 13 C s 68 1.329819 3 F s Vector 315 Occ=0.000000D+00 E= 3.517222D+00 MO Center= 1.1D-01, -2.2D-02, 6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.373792 7 C s 101 -4.224032 4 C s 376 -2.398750 13 C dyz 273 -1.715461 10 C py 300 -1.666711 11 F s 358 1.534958 13 C s 113 1.435899 4 C dxz 272 1.442820 10 C px 374 1.383933 13 C dxz 100 -1.366942 4 C pz Vector 316 Occ=0.000000D+00 E= 3.530381D+00 MO Center= 5.3D-01, -2.4D-01, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.877420 10 C s 374 -2.326400 13 C dxz 362 -2.197751 13 C s 376 -1.999131 13 C dyz 361 -1.620612 13 C pz 271 1.594529 10 C s 267 -1.450444 10 C s 290 -1.373379 10 C dzz 360 1.340569 13 C py 373 1.286998 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558266D+00 MO Center= 5.3D-01, -2.0D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.030012 7 C s 358 4.555831 13 C s 361 -4.428112 13 C pz 275 -4.300264 10 C s 274 -3.527579 10 C pz 271 -2.715923 10 C s 272 1.923589 10 C px 101 -1.894974 4 C s 377 1.835276 13 C dzz 287 1.720473 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571989D+00 MO Center= -1.2D+00, 5.6D-01, -8.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.475952 4 C s 188 -4.614842 7 C s 99 3.493216 4 C py 54 2.980853 2 C dxy 41 2.476017 2 C py 39 -2.399036 2 C s 43 -1.762444 2 C s 275 1.546480 10 C s 187 -1.507276 7 C pz 114 1.387034 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617401D+00 MO Center= -1.7D-01, -8.4D-02, -4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.520847 10 C s 185 -3.144725 7 C px 187 -2.776960 7 C pz 98 -2.687129 4 C px 272 -2.286798 10 C px 100 -1.809446 4 C pz 97 -1.789522 4 C s 111 -1.769935 4 C dxx 200 -1.558660 7 C dxz 274 -1.533533 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630783D+00 MO Center= 1.8D-01, -2.2D-01, -4.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.638650 2 C s 188 2.581729 7 C s 185 1.858103 7 C px 272 1.675223 10 C px 43 -1.605520 2 C s 273 -1.611415 10 C py 112 -1.602585 4 C dxy 329 1.545173 12 F s 200 -1.470172 7 C dxz 202 1.409434 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.660073D+00 MO Center= -2.1D-02, -1.1D-01, -2.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.900872 4 C s 43 -3.346881 2 C s 184 -3.088415 7 C s 98 2.818297 4 C px 274 -2.529229 10 C pz 287 2.312575 10 C dxz 112 2.255938 4 C dxy 188 -2.168188 7 C s 187 -2.072751 7 C pz 186 -2.018088 7 C py Vector 322 Occ=0.000000D+00 E= 3.670272D+00 MO Center= -6.6D-01, 4.5D-01, -5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.562818 4 C s 39 4.085776 2 C s 184 -4.042396 7 C s 40 3.065040 2 C px 43 -2.848408 2 C s 466 2.273405 17 H s 68 -2.189145 3 F s 329 2.061748 12 F s 36 2.027687 2 C px 99 -1.979821 4 C py Vector 323 Occ=0.000000D+00 E= 3.679863D+00 MO Center= -2.3D-01, 1.2D-02, -5.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.089667 7 C s 101 -2.522566 4 C s 115 -2.103910 4 C dyz 274 2.052497 10 C pz 187 1.930773 7 C pz 126 -1.891231 5 F s 287 -1.854689 10 C dxz 466 1.664121 17 H s 98 -1.473795 4 C px 10 -1.420034 1 F s Vector 324 Occ=0.000000D+00 E= 3.696899D+00 MO Center= 1.1D-01, -7.5D-02, -2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.793729 4 C s 271 -2.627774 10 C s 289 2.468362 10 C dyz 185 1.832569 7 C px 43 -1.598296 2 C s 98 1.564426 4 C px 113 1.468868 4 C dxz 112 1.461280 4 C dxy 115 -1.458606 4 C dyz 272 1.458671 10 C px Vector 325 Occ=0.000000D+00 E= 3.701046D+00 MO Center= -1.7D-01, 6.6D-03, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.894386 4 C s 275 -5.222890 10 C s 112 2.410703 4 C dxy 43 -2.158796 2 C s 186 -2.159071 7 C py 289 -2.037475 10 C dyz 115 1.961123 4 C dyz 185 -1.839271 7 C px 362 1.728467 13 C s 286 -1.667454 10 C dxy Vector 326 Occ=0.000000D+00 E= 3.722241D+00 MO Center= -2.9D-01, -8.4D-02, -4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.471956 7 C s 113 -3.663878 4 C dxz 184 3.098629 7 C s 202 2.309270 7 C dyz 200 -2.056161 7 C dxz 275 -1.775309 10 C s 187 1.603209 7 C pz 289 1.521752 10 C dyz 57 1.254079 2 C dyz 126 -1.177001 5 F s Vector 327 Occ=0.000000D+00 E= 3.793864D+00 MO Center= 2.3D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.796439 10 C s 188 5.537286 7 C s 199 -2.989636 7 C dxy 198 -2.602475 7 C dxx 290 2.326168 10 C dzz 112 -2.202494 4 C dxy 300 -2.182805 11 F s 329 1.943521 12 F s 289 1.915647 10 C dyz 273 -1.775626 10 C py Vector 328 Occ=0.000000D+00 E= 3.824510D+00 MO Center= -1.2D-01, -6.1D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.767454 8 F s 242 -3.693755 9 F s 186 2.858747 7 C py 200 -2.762111 7 C dxz 115 2.289169 4 C dyz 466 2.236506 17 H s 188 2.217799 7 C s 100 -2.099833 4 C pz 155 -2.078366 6 F s 68 -2.047402 3 F s Vector 329 Occ=0.000000D+00 E= 3.883481D+00 MO Center= -1.1D-01, -1.8D-02, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.670492 2 C s 466 2.256581 17 H s 40 2.126015 2 C px 242 1.978983 9 F s 358 -1.929070 13 C s 185 -1.891244 7 C px 99 -1.798149 4 C py 274 1.756304 10 C pz 126 1.738929 5 F s 213 -1.708860 8 F s Vector 330 Occ=0.000000D+00 E= 3.945929D+00 MO Center= -6.3D-01, 2.8D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.272142 13 C s 275 -3.160747 10 C s 43 3.026191 2 C s 188 -2.829767 7 C s 445 -2.624625 16 F s 416 2.567476 15 F s 466 2.518762 17 H s 155 2.450080 6 F s 126 -2.273241 5 F s 359 -2.258852 13 C px Vector 331 Occ=0.000000D+00 E= 4.000831D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.394629 3 F s 10 -4.236782 1 F s 275 -3.753710 10 C s 14 2.518662 1 F s 72 -2.456720 3 F s 362 2.363373 13 C s 329 -2.017880 12 F s 38 1.808788 2 C pz 155 -1.800355 6 F s 184 -1.628341 7 C s Vector 332 Occ=0.000000D+00 E= 4.037103D+00 MO Center= 4.0D-01, -6.5D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.728662 14 F s 445 -4.363846 16 F s 101 -4.328656 4 C s 416 -3.538772 15 F s 360 2.558341 13 C py 43 2.485431 2 C s 356 2.463492 13 C py 389 2.423280 14 F py 188 2.399611 7 C s 275 -2.320175 10 C s Vector 333 Occ=0.000000D+00 E= 4.045786D+00 MO Center= 7.4D-01, -1.1D-03, 1.6D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.227077 15 F s 445 -4.717449 16 F s 184 -2.690827 7 C s 300 2.603252 11 F s 359 -1.793618 13 C px 355 -1.700327 13 C px 433 -1.651787 15 F dyy 271 -1.606887 10 C s 213 -1.487370 8 F s 374 -1.471625 13 C dxz Vector 334 Occ=0.000000D+00 E= 4.049094D+00 MO Center= -2.2D+00, 1.1D+00, -1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.517326 1 F s 42 -3.501638 2 C pz 68 -2.839041 3 F s 271 -2.297645 10 C s 358 1.894836 13 C s 188 -1.707795 7 C s 275 1.614441 10 C s 101 1.537408 4 C s 72 -1.525613 3 F s 57 -1.293636 2 C dyz Vector 335 Occ=0.000000D+00 E= 4.091863D+00 MO Center= -6.4D-01, -1.9D-01, -8.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.019973 6 F s 275 -4.752477 10 C s 213 3.969734 8 F s 97 -3.542752 4 C s 362 3.508907 13 C s 126 -3.166114 5 F s 329 -2.808111 12 F s 242 -2.733451 9 F s 68 -2.528513 3 F s 188 2.307345 7 C s Vector 336 Occ=0.000000D+00 E= 4.120482D+00 MO Center= -1.4D-01, 3.0D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.158513 4 C s 188 -5.082506 7 C s 242 -4.533294 9 F s 43 -3.943108 2 C s 126 3.684919 5 F s 329 3.337409 12 F s 275 3.101599 10 C s 10 -2.932882 1 F s 416 2.904580 15 F s 68 -2.851225 3 F s Vector 337 Occ=0.000000D+00 E= 4.127364D+00 MO Center= -1.6D+00, 5.2D-01, -8.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.985180 2 C s 184 3.186283 7 C s 155 -1.862994 6 F s 199 -1.811869 7 C dxy 97 -1.748234 4 C s 35 -1.587626 2 C s 53 -1.569574 2 C dxx 101 1.524474 4 C s 112 -1.502017 4 C dxy 40 1.378379 2 C px Vector 338 Occ=0.000000D+00 E= 4.143720D+00 MO Center= 7.4D-01, -1.4D-01, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.017390 7 C s 275 -4.854842 10 C s 300 -4.595050 11 F s 416 4.173155 15 F s 358 -3.907782 13 C s 213 3.078368 8 F s 445 2.992182 16 F s 271 2.824952 10 C s 362 2.838813 13 C s 10 2.538328 1 F s Vector 339 Occ=0.000000D+00 E= 4.190896D+00 MO Center= 1.9D-01, -2.2D-01, -5.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.633328 4 C s 300 -5.597451 11 F s 155 5.292562 6 F s 387 -4.187085 14 F s 68 2.940888 3 F s 275 -2.817750 10 C s 329 2.784425 12 F s 126 -2.467568 5 F s 100 2.401341 4 C pz 272 2.314744 10 C px Vector 340 Occ=0.000000D+00 E= 4.226005D+00 MO Center= 1.8D-01, -2.3D-01, -3.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.780318 8 F s 242 -4.790454 9 F s 358 3.996836 13 C s 43 3.433789 2 C s 97 3.438209 4 C s 445 -3.423612 16 F s 155 -3.114477 6 F s 10 2.900481 1 F s 101 -2.761200 4 C s 362 -2.599449 13 C s Vector 341 Occ=0.000000D+00 E= 4.250213D+00 MO Center= 4.9D-01, 2.1D-01, 7.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.908376 10 C s 329 -4.348791 12 F s 300 -4.039547 11 F s 68 -3.885202 3 F s 10 -3.396451 1 F s 155 -3.097277 6 F s 39 2.997164 2 C s 101 -2.482803 4 C s 213 -2.372480 8 F s 362 2.377373 13 C s Vector 342 Occ=0.000000D+00 E= 4.275006D+00 MO Center= 2.2D-01, -8.9D-02, 4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.038517 7 C s 445 3.411221 16 F s 97 -2.643544 4 C s 213 -2.563247 8 F s 275 -2.513101 10 C s 387 2.416636 14 F s 362 2.389919 13 C s 101 -2.203394 4 C s 188 2.045917 7 C s 68 1.869134 3 F s Vector 343 Occ=0.000000D+00 E= 4.286990D+00 MO Center= -2.0D-03, -3.0D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.083265 4 C s 184 -4.020303 7 C s 97 3.648716 4 C s 329 3.086752 12 F s 43 -2.537783 2 C s 271 -2.162014 10 C s 126 -2.102260 5 F s 188 -2.071468 7 C s 213 1.778531 8 F s 358 1.757571 13 C s Vector 344 Occ=0.000000D+00 E= 4.310987D+00 MO Center= -2.1D-01, -4.7D-01, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.735203 4 C s 126 6.843288 5 F s 97 -5.248010 4 C s 43 -4.592332 2 C s 184 -4.573694 7 C s 271 4.527603 10 C s 329 -4.261481 12 F s 213 3.946200 8 F s 155 3.407672 6 F s 188 -2.161867 7 C s Vector 345 Occ=0.000000D+00 E= 4.323871D+00 MO Center= 3.8D-01, 3.8D-01, -4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.510636 10 C s 184 -6.122659 7 C s 242 5.928621 9 F s 188 4.198929 7 C s 329 3.658123 12 F s 362 -3.593351 13 C s 101 -2.941538 4 C s 300 2.736916 11 F s 43 -2.272672 2 C s 271 -2.106806 10 C s Vector 346 Occ=0.000000D+00 E= 4.329026D+00 MO Center= -4.8D-01, 1.5D-01, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.465428 7 C s 275 -10.859863 10 C s 184 -5.305610 7 C s 101 -4.918062 4 C s 445 -3.435871 16 F s 362 3.122253 13 C s 10 -3.100216 1 F s 242 2.829814 9 F s 213 2.744942 8 F s 191 2.255902 7 C pz Vector 347 Occ=0.000000D+00 E= 4.358479D+00 MO Center= 6.4D-03, -8.2D-02, -4.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.247479 4 C s 275 -12.671794 10 C s 362 8.710812 13 C s 43 -8.268340 2 C s 188 -4.404920 7 C s 300 -3.155624 11 F s 103 3.097643 4 C py 155 2.992255 6 F s 126 2.944589 5 F s 304 2.603643 11 F s Vector 348 Occ=0.000000D+00 E= 4.369349D+00 MO Center= 5.5D-01, -8.0D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.128738 7 C s 275 -13.846854 10 C s 101 -10.118067 4 C s 213 4.927278 8 F s 217 -3.276627 8 F s 191 3.035330 7 C pz 242 2.957742 9 F s 271 -2.680071 10 C s 102 -2.498642 4 C px 246 -2.352084 9 F s Vector 349 Occ=0.000000D+00 E= 4.376863D+00 MO Center= 2.9D-01, -5.1D-02, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.535320 7 C s 271 3.256083 10 C s 300 -3.254384 11 F s 97 -3.138915 4 C s 242 3.113098 9 F s 213 -2.883199 8 F s 362 -2.583410 13 C s 275 -2.548601 10 C s 445 -2.460593 16 F s 449 2.433638 16 F s Vector 350 Occ=0.000000D+00 E= 4.405503D+00 MO Center= -6.4D-02, -1.2D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.647769 10 C s 362 -4.847750 13 C s 188 3.574630 7 C s 242 -3.537020 9 F s 126 -2.833133 5 F s 358 -2.713335 13 C s 271 2.580904 10 C s 184 2.520734 7 C s 97 2.385203 4 C s 217 -2.244915 8 F s Vector 351 Occ=0.000000D+00 E= 4.417739D+00 MO Center= -2.8D-01, 3.0D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.731420 4 C s 275 -7.149549 10 C s 43 -5.758244 2 C s 97 3.546043 4 C s 329 -3.463515 12 F s 188 2.932606 7 C s 213 -2.496715 8 F s 39 -2.348892 2 C s 130 -2.165324 5 F s 126 2.066345 5 F s Vector 352 Occ=0.000000D+00 E= 4.429567D+00 MO Center= -2.3D-01, 1.9D-01, 9.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.956894 10 C s 101 6.026667 4 C s 362 -5.334353 13 C s 43 -5.292070 2 C s 126 4.867412 5 F s 329 4.837157 12 F s 333 -3.911863 12 F s 130 -3.749670 5 F s 184 -3.031959 7 C s 188 3.038174 7 C s Vector 353 Occ=0.000000D+00 E= 4.476887D+00 MO Center= -2.7D-01, 1.5D-02, -6.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.086153 2 C s 97 1.867299 4 C s 358 -1.862687 13 C s 213 1.815274 8 F s 101 -1.784183 4 C s 184 -1.778532 7 C s 181 -1.675746 7 C px 362 -1.617237 13 C s 39 1.573494 2 C s 275 1.580093 10 C s Vector 354 Occ=0.000000D+00 E= 4.860323D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.649989 4 C s 43 -5.665326 2 C s 188 -2.293162 7 C s 184 1.546130 7 C s 275 -1.498087 10 C s 36 -1.417731 2 C px 103 1.381400 4 C py 467 1.347524 17 H s 469 -1.206988 17 H px 45 1.014118 2 C py Vector 355 Occ=0.000000D+00 E= 6.295035D+00 MO Center= 1.1D+00, -7.7D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.134619 7 C s 101 -2.588007 4 C s 278 1.945280 10 C pz 362 -1.884585 13 C s 43 1.358388 2 C s 275 -1.034925 10 C s 271 0.969962 10 C s 190 0.957970 7 C py 384 0.867708 14 F px 380 -0.700950 14 F px Vector 356 Occ=0.000000D+00 E= 6.314125D+00 MO Center= 3.7D-01, -3.8D-01, 5.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.712525 10 C s 188 -1.273073 7 C s 43 1.245207 2 C s 97 -0.927958 4 C s 101 -0.814479 4 C s 414 -0.774678 15 F py 103 -0.754475 4 C py 213 -0.735484 8 F s 186 -0.671450 7 C py 273 0.646083 10 C py Vector 357 Occ=0.000000D+00 E= 6.321651D+00 MO Center= -2.2D-01, 7.8D-01, -3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.966107 2 C s 188 -1.961160 7 C s 97 -1.636564 4 C s 39 1.537077 2 C s 101 -1.418650 4 C s 275 1.325489 10 C s 191 -0.886817 7 C pz 271 0.801991 10 C s 189 -0.734401 7 C px 14 -0.713579 1 F s Vector 358 Occ=0.000000D+00 E= 6.329441D+00 MO Center= -3.2D-01, 2.8D-01, 5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.284159 7 C s 39 2.226969 2 C s 43 1.817063 2 C s 103 -0.780846 4 C py 102 0.765829 4 C px 72 -0.747666 3 F s 414 0.699597 15 F py 41 0.693733 2 C py 14 -0.686359 1 F s 35 -0.685976 2 C s Vector 359 Occ=0.000000D+00 E= 6.332392D+00 MO Center= 3.1D-01, -1.0D-01, 1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.512469 10 C s 188 2.264142 7 C s 43 -2.215693 2 C s 362 -2.110855 13 C s 97 -1.149490 4 C s 360 -1.115931 13 C py 391 -0.889656 14 F s 189 -0.879393 7 C px 103 0.744166 4 C py 449 0.734588 16 F s Vector 360 Occ=0.000000D+00 E= 6.344707D+00 MO Center= 1.5D-01, 2.4D-01, 4.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.506128 7 C s 275 -2.842087 10 C s 39 -2.414550 2 C s 101 -2.144367 4 C s 43 -1.600095 2 C s 102 -1.373418 4 C px 278 0.904574 10 C pz 276 0.812276 10 C px 184 0.702651 7 C s 358 0.696577 13 C s Vector 361 Occ=0.000000D+00 E= 6.354545D+00 MO Center= 8.9D-02, 2.0D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.112101 10 C s 362 -3.087632 13 C s 358 -2.416529 13 C s 188 -2.323686 7 C s 101 2.236256 4 C s 184 1.689948 7 C s 43 -1.638426 2 C s 39 -1.271250 2 C s 391 0.954357 14 F s 365 0.878493 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367057D+00 MO Center= -7.4D-01, -1.6D-01, -7.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.549491 10 C s 101 -2.708033 4 C s 189 -2.683819 7 C px 278 -1.893180 10 C pz 188 -1.556256 7 C s 191 -1.540488 7 C pz 97 1.350324 4 C s 102 -1.124785 4 C px 39 -1.101696 2 C s 43 -0.986510 2 C s Vector 363 Occ=0.000000D+00 E= 6.380040D+00 MO Center= 7.2D-02, 2.3D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.997380 4 C s 188 -2.491855 7 C s 275 -1.853097 10 C s 189 1.749010 7 C px 102 1.636104 4 C px 97 -1.098175 4 C s 184 1.092861 7 C s 39 0.955603 2 C s 43 -0.919500 2 C s 358 0.808418 13 C s Vector 364 Occ=0.000000D+00 E= 6.395836D+00 MO Center= -1.9D-01, 2.1D-01, -1.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.194948 10 C s 188 -1.593535 7 C s 101 -1.533378 4 C s 362 -1.257526 13 C s 449 -1.135249 16 F s 189 -1.016712 7 C px 359 -0.936196 13 C px 191 -0.917518 7 C pz 130 0.743984 5 F s 384 -0.710243 14 F px Vector 365 Occ=0.000000D+00 E= 6.397829D+00 MO Center= 4.7D-01, 1.9D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.017092 4 C s 188 -2.239791 7 C s 362 -1.752538 13 C s 39 1.699690 2 C s 97 -1.645347 4 C s 358 -1.400600 13 C s 275 0.890259 10 C s 272 -0.837713 10 C px 304 0.806965 11 F s 391 0.687217 14 F s Vector 366 Occ=0.000000D+00 E= 6.405025D+00 MO Center= 4.7D-01, 1.6D-02, 9.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.599533 7 C s 101 2.432775 4 C s 275 2.220993 10 C s 271 -1.557804 10 C s 360 -1.128510 13 C py 362 -1.075481 13 C s 391 -1.039523 14 F s 43 -0.881729 2 C s 189 0.826536 7 C px 329 0.789600 12 F s Vector 367 Occ=0.000000D+00 E= 6.408196D+00 MO Center= 7.2D-02, 4.5D-02, -7.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.132235 13 C s 275 2.986502 10 C s 188 -1.823602 7 C s 271 -1.470943 10 C s 184 1.071505 7 C s 354 -0.903428 13 C s 43 -0.854290 2 C s 65 0.769165 3 F px 420 -0.772228 15 F s 210 -0.744322 8 F px Vector 368 Occ=0.000000D+00 E= 6.418436D+00 MO Center= -2.4D-01, 2.2D-03, -4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.128298 4 C s 188 -3.613026 7 C s 275 2.634353 10 C s 43 -1.880990 2 C s 362 -1.558234 13 C s 102 1.419266 4 C px 358 1.318197 13 C s 271 -1.235861 10 C s 184 -1.039559 7 C s 449 -0.870126 16 F s Vector 369 Occ=0.000000D+00 E= 6.421702D+00 MO Center= -9.5D-02, -6.9D-01, -4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.841132 4 C s 275 -1.169870 10 C s 98 -0.956131 4 C px 102 0.827705 4 C px 184 0.830608 7 C s 188 -0.829533 7 C s 130 -0.797498 5 F s 189 0.794707 7 C px 278 0.766022 10 C pz 210 -0.752548 8 F px Vector 370 Occ=0.000000D+00 E= 6.434905D+00 MO Center= 9.9D-02, -1.6D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.003783 7 C s 362 -1.763066 13 C s 184 -1.499075 7 C s 101 1.484872 4 C s 43 -1.357791 2 C s 130 -1.288147 5 F s 100 1.150428 4 C pz 333 -1.044548 12 F s 278 0.985059 10 C pz 273 0.973875 10 C py Vector 371 Occ=0.000000D+00 E= 6.447071D+00 MO Center= 8.9D-01, 1.2D-01, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.211694 10 C s 101 3.159998 4 C s 188 -3.015386 7 C s 43 -2.257838 2 C s 97 -2.124095 4 C s 358 2.121061 13 C s 333 -1.368175 12 F s 273 1.080051 10 C py 186 1.039699 7 C py 271 -0.802129 10 C s Vector 372 Occ=0.000000D+00 E= 6.452791D+00 MO Center= 2.2D-01, -4.8D-01, 5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.354347 13 C s 362 2.539692 13 C s 271 1.990708 10 C s 43 -1.890798 2 C s 275 -1.483576 10 C s 246 -1.351569 9 F s 101 1.310757 4 C s 187 -1.252225 7 C pz 449 -0.983936 16 F s 278 -0.961769 10 C pz Vector 373 Occ=0.000000D+00 E= 6.461485D+00 MO Center= -2.6D-02, -1.1D-01, -2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.569784 10 C s 358 3.076571 13 C s 101 -2.200229 4 C s 39 -1.903732 2 C s 272 1.639630 10 C px 362 -1.596333 13 C s 271 -1.510964 10 C s 43 1.412801 2 C s 103 -1.131444 4 C py 188 -1.130088 7 C s Vector 374 Occ=0.000000D+00 E= 6.510764D+00 MO Center= -7.8D-01, 3.3D-01, 7.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.240648 4 C s 188 -5.562851 7 C s 275 2.980747 10 C s 184 2.684133 7 C s 43 -1.696699 2 C s 39 1.388024 2 C s 362 -1.357816 13 C s 445 1.336895 16 F s 99 -1.150407 4 C py 102 1.118144 4 C px Vector 375 Occ=0.000000D+00 E= 6.521518D+00 MO Center= 1.0D-01, 2.8D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.490094 7 C s 275 -3.711620 10 C s 97 3.486914 4 C s 271 2.949800 10 C s 184 -2.239940 7 C s 39 -1.602820 2 C s 130 -1.524380 5 F s 191 1.300535 7 C pz 101 -1.254315 4 C s 358 -1.198376 13 C s Vector 376 Occ=0.000000D+00 E= 6.526604D+00 MO Center= 4.5D-01, -2.8D-01, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.846047 10 C s 362 -1.593860 13 C s 185 1.552291 7 C px 246 -1.171296 9 F s 278 0.983085 10 C pz 304 -0.918384 11 F s 97 0.882297 4 C s 186 0.821010 7 C py 188 0.808060 7 C s 245 -0.797606 9 F pz Vector 377 Occ=0.000000D+00 E= 6.549549D+00 MO Center= -2.3D-01, -2.7D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -4.968723 13 C s 275 4.772146 10 C s 101 3.862295 4 C s 188 3.405563 7 C s 43 -3.055016 2 C s 97 2.873129 4 C s 217 -2.317055 8 F s 184 2.242685 7 C s 39 1.763329 2 C s 246 -1.716694 9 F s Vector 378 Occ=0.000000D+00 E= 6.559359D+00 MO Center= -1.1D-01, -3.4D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.277744 10 C s 101 -3.650743 4 C s 362 -3.430013 13 C s 188 2.676685 7 C s 184 2.373622 7 C s 271 1.962617 10 C s 358 -1.923189 13 C s 100 -1.508932 4 C pz 126 1.462516 5 F s 333 -1.375564 12 F s Vector 379 Occ=0.000000D+00 E= 6.573577D+00 MO Center= -7.2D-02, -3.4D-01, -6.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.064452 7 C s 97 -3.665142 4 C s 275 3.473916 10 C s 188 2.568141 7 C s 271 2.171864 10 C s 43 -1.847418 2 C s 101 -1.835141 4 C s 189 -1.758995 7 C px 362 -1.664296 13 C s 304 -1.619100 11 F s Vector 380 Occ=0.000000D+00 E= 6.581920D+00 MO Center= 1.2D+00, -2.6D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.308349 10 C s 188 -8.038264 7 C s 271 4.683797 10 C s 184 -3.786955 7 C s 101 3.706780 4 C s 362 -3.254680 13 C s 333 -1.588478 12 F s 304 -1.495616 11 F s 267 -1.284065 10 C s 191 -1.195281 7 C pz Vector 381 Occ=0.000000D+00 E= 6.619139D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.201085 4 C s 43 -5.423678 2 C s 39 -4.817942 2 C s 97 3.763651 4 C s 184 1.512740 7 C s 271 -1.492210 10 C s 103 1.414642 4 C py 358 1.350950 13 C s 246 -1.181682 9 F s 14 1.171581 1 F s Vector 382 Occ=0.000000D+00 E= 6.740241D+00 MO Center= -1.3D+00, 1.2D+00, -6.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.236642 7 C s 275 -2.141734 10 C s 271 -1.483277 10 C s 101 1.465306 4 C s 97 1.378893 4 C s 184 1.254792 7 C s 43 -1.197658 2 C s 9 1.001994 1 F pz 39 -0.986005 2 C s 5 -0.743888 1 F pz Vector 383 Occ=0.000000D+00 E= 6.777938D+00 MO Center= 6.0D-01, -6.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.141097 4 C s 385 -1.083481 14 F py 97 1.011844 4 C s 188 -0.830501 7 C s 381 0.800990 14 F py 360 0.796820 13 C py 356 -0.647479 13 C py 391 0.629171 14 F s 273 -0.599095 10 C py 327 0.566669 12 F py Vector 384 Occ=0.000000D+00 E= 6.814356D+00 MO Center= 3.2D-01, -3.8D-01, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.876524 4 C pz 184 0.772459 7 C s 273 -0.761918 10 C py 290 0.696153 10 C dzz 329 0.665070 12 F s 211 -0.648088 8 F py 185 -0.640717 7 C px 297 -0.637213 11 F px 39 -0.631771 2 C s 362 -0.615648 13 C s Vector 385 Occ=0.000000D+00 E= 6.830348D+00 MO Center= 2.8D-01, -7.8D-02, 1.7D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.451461 7 C s 184 1.814444 7 C s 101 -1.550738 4 C s 358 -1.151256 13 C s 271 1.104155 10 C s 442 -1.034724 16 F px 362 -0.927929 13 C s 97 -0.906332 4 C s 186 -0.845946 7 C py 355 -0.844044 13 C px Vector 386 Occ=0.000000D+00 E= 6.883181D+00 MO Center= 2.1D-01, -1.0D-01, -6.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.514656 7 C s 101 -2.844125 4 C s 275 -2.221664 10 C s 43 0.966862 2 C s 184 0.913630 7 C s 115 -0.784421 4 C dyz 297 -0.723625 11 F px 327 0.661876 12 F py 276 0.649481 10 C px 200 0.644461 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.941667D+00 MO Center= 5.1D-01, -4.0D-01, -3.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.979246 2 C s 358 -0.980697 13 C s 211 0.897234 8 F py 362 0.798429 13 C s 288 0.738696 10 C dyy 99 0.719054 4 C py 241 -0.706049 9 F pz 275 -0.708094 10 C s 190 -0.697559 7 C py 327 0.697286 12 F py Vector 388 Occ=0.000000D+00 E= 8.668440D+00 MO Center= 8.3D-01, -2.2D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.405455 13 C s 271 -10.025901 10 C s 184 3.645335 7 C s 354 3.188495 13 C s 372 -3.010468 13 C dxx 375 -3.008988 13 C dyy 377 -2.955739 13 C dzz 366 -2.450399 13 C dxx 369 -2.449635 13 C dyy 371 -2.406422 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677010D+00 MO Center= -2.7D-02, -3.2D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.111783 7 C s 97 -8.817142 4 C s 358 -4.879136 13 C s 271 -3.555747 10 C s 180 2.787297 7 C s 203 -2.732850 7 C dzz 198 -2.698658 7 C dxx 201 -2.677047 7 C dyy 39 2.581150 2 C s 195 -2.190957 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700053D+00 MO Center= -1.1D+00, 6.5D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.560690 2 C s 97 -6.194119 4 C s 271 4.781697 10 C s 184 -4.434819 7 C s 35 3.406534 2 C s 53 -3.007400 2 C dxx 58 -2.863166 2 C dzz 56 -2.844897 2 C dyy 101 -2.652372 4 C s 47 -2.483685 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722961D+00 MO Center= -6.2D-01, 2.3D-01, -3.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.033122 4 C s 271 -5.121611 10 C s 39 5.056012 2 C s 358 -3.746090 13 C s 35 3.150523 2 C s 93 2.834223 4 C s 101 -2.190096 4 C s 114 -2.159199 4 C dyy 116 -2.139580 4 C dzz 267 -2.121082 10 C s Vector 392 Occ=0.000000D+00 E= 8.772029D+00 MO Center= 3.0D-01, -1.7D-01, -2.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.640060 7 C s 271 6.512616 10 C s 97 4.035172 4 C s 180 3.290400 7 C s 267 3.127882 10 C s 93 2.482284 4 C s 192 -1.940294 7 C dxx 197 -1.922865 7 C dzz 198 -1.927805 7 C dxx 358 1.930215 13 C s Vector 393 Occ=0.000000D+00 E= 8.983811D+00 MO Center= 4.1D-01, -3.5D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.663717 4 C s 188 -1.215651 7 C s 275 1.056458 10 C s 271 0.960565 10 C s 397 -0.945179 14 F dxz 39 -0.940456 2 C s 184 -0.788941 7 C s 457 0.776068 16 F dyz 101 0.620051 4 C s 428 -0.579492 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993055D+00 MO Center= 8.0D-01, -7.4D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 -0.738396 15 F dyz 97 0.686349 4 C s 271 0.672193 10 C s 188 0.565089 7 C s 395 0.567099 14 F dxx 39 -0.544160 2 C s 400 -0.540665 14 F dzz 251 -0.525555 9 F dxy 425 0.475720 15 F dxy 43 -0.470248 2 C s Vector 395 Occ=0.000000D+00 E= 9.008013D+00 MO Center= 3.4D-01, 8.2D-02, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.392320 2 C s 358 -1.030137 13 C s 188 -0.812713 7 C s 457 0.799394 16 F dyz 97 -0.738591 4 C s 425 0.739265 15 F dxy 184 -0.677218 7 C s 454 0.656797 16 F dxy 14 -0.565786 1 F s 271 0.551181 10 C s Vector 396 Occ=0.000000D+00 E= 9.010369D+00 MO Center= -1.0D+00, 6.0D-02, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.394577 7 C s 97 -0.903731 4 C s 101 -0.815376 4 C s 184 0.674690 7 C s 136 0.574192 5 F dxz 138 -0.571454 5 F dyz 167 -0.554880 6 F dyz 78 0.491105 3 F dxz 165 0.445462 6 F dxz 187 0.443746 7 C pz Vector 397 Occ=0.000000D+00 E= 9.010764D+00 MO Center= 7.5D-02, -1.2D-01, -2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.929559 13 C s 39 0.669553 2 C s 78 -0.562759 3 F dxz 271 -0.463918 10 C s 136 0.456677 5 F dxz 254 0.444944 9 F dyz 273 0.429854 10 C py 312 -0.429121 11 F dyz 425 0.424495 15 F dxy 77 -0.398516 3 F dxy Vector 398 Occ=0.000000D+00 E= 9.021146D+00 MO Center= 8.6D-01, 1.9D-01, -2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.332491 13 C s 97 1.169319 4 C s 39 1.048011 2 C s 188 1.050656 7 C s 312 -0.996212 11 F dyz 339 0.899628 12 F dxz 362 -0.794420 13 C s 275 0.640054 10 C s 213 0.560429 8 F s 318 0.485708 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023849D+00 MO Center= 4.9D-01, -3.3D-01, -3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.802260 9 F dxy 39 0.759102 2 C s 223 0.756925 8 F dxz 275 0.661832 10 C s 188 -0.654220 7 C s 271 0.595567 10 C s 101 0.534036 4 C s 126 0.457654 5 F s 329 0.440052 12 F s 78 -0.417788 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025157D+00 MO Center= 2.7D-01, -2.0D-01, 5.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.902583 4 C s 188 0.835619 7 C s 184 0.606042 7 C s 358 -0.577279 13 C s 312 -0.567735 11 F dyz 164 0.564407 6 F dxy 35 0.490198 2 C s 165 -0.446104 6 F dxz 426 0.442032 15 F dxz 135 -0.436294 5 F dxy Vector 401 Occ=0.000000D+00 E= 9.067634D+00 MO Center= -2.0D-01, 5.3D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.661768 10 C s 80 0.566224 3 F dyz 362 0.544523 13 C s 39 -0.526721 2 C s 101 -0.524638 4 C s 72 0.455290 3 F s 164 0.456728 6 F dxy 77 0.437185 3 F dxy 275 -0.436606 10 C s 285 -0.435257 10 C dxx Vector 402 Occ=0.000000D+00 E= 9.083665D+00 MO Center= -5.0D-03, -3.3D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.954924 10 C s 358 0.895548 13 C s 135 0.545243 5 F dxy 251 -0.512807 9 F dxy 101 -0.478824 4 C s 39 -0.455778 2 C s 223 0.437171 8 F dxz 362 -0.431367 13 C s 187 -0.419737 7 C pz 164 -0.412581 6 F dxy Vector 403 Occ=0.000000D+00 E= 9.086495D+00 MO Center= -5.3D-01, 8.4D-01, -8.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.214386 10 C s 271 1.132224 10 C s 77 0.871059 3 F dxy 43 -0.830909 2 C s 101 0.779234 4 C s 362 -0.696812 13 C s 80 0.637611 3 F dyz 19 -0.629624 1 F dxy 246 -0.567156 9 F s 180 -0.516714 7 C s Vector 404 Occ=0.000000D+00 E= 9.098016D+00 MO Center= 4.0D-01, -6.3D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.894820 14 F dxy 397 0.874895 14 F dxz 39 -0.605840 2 C s 180 0.573498 7 C s 402 -0.452845 14 F dxy 403 -0.452234 14 F dxz 164 0.437500 6 F dxy 428 -0.435257 15 F dyz 358 -0.419519 13 C s 425 -0.418835 15 F dxy Vector 405 Occ=0.000000D+00 E= 9.106056D+00 MO Center= 3.4D-01, 6.3D-02, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.066324 7 C s 39 -0.835437 2 C s 101 -0.716547 4 C s 455 0.674480 16 F dxz 275 0.629344 10 C s 180 0.602621 7 C s 362 -0.510938 13 C s 339 -0.507124 12 F dxz 271 0.477730 10 C s 425 0.465640 15 F dxy Vector 406 Occ=0.000000D+00 E= 9.114107D+00 MO Center= -8.1D-01, 3.0D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.486591 13 C s 184 0.847232 7 C s 97 -0.764665 4 C s 19 0.681104 1 F dxy 180 -0.616387 7 C s 185 -0.510728 7 C px 333 -0.502671 12 F s 466 0.484773 17 H s 43 0.471423 2 C s 135 -0.405443 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119151D+00 MO Center= -7.1D-01, 4.5D-01, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.308690 4 C s 19 -1.073948 1 F dxy 358 -1.005722 13 C s 362 -0.781206 13 C s 164 -0.731503 6 F dxy 275 0.700261 10 C s 101 0.667042 4 C s 271 0.631015 10 C s 25 0.559748 1 F dxy 77 -0.551397 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.125939D+00 MO Center= 6.3D-01, -2.8D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.651903 4 C s 358 -1.598251 13 C s 271 1.255569 10 C s 93 0.635683 4 C s 354 0.623336 13 C s 189 0.536982 7 C px 275 -0.526289 10 C s 217 -0.504184 8 F s 43 -0.491259 2 C s 372 0.484488 13 C dxx Vector 409 Occ=0.000000D+00 E= 9.134367D+00 MO Center= -3.5D-01, -2.0D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.357944 10 C s 101 0.990570 4 C s 362 -0.776565 13 C s 338 -0.656055 12 F dxy 188 -0.639381 7 C s 97 -0.629314 4 C s 43 -0.622846 2 C s 39 -0.607620 2 C s 100 -0.515626 4 C pz 223 -0.517302 8 F dxz Vector 410 Occ=0.000000D+00 E= 9.140988D+00 MO Center= 7.7D-01, 1.6D-01, -5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.378273 10 C s 43 0.864795 2 C s 39 0.775172 2 C s 309 -0.717727 11 F dxy 186 -0.706741 7 C py 251 0.681240 9 F dxy 101 -0.653300 4 C s 252 0.647555 9 F dxz 225 0.595822 8 F dyz 362 -0.575917 13 C s Vector 411 Occ=0.000000D+00 E= 9.147483D+00 MO Center= 4.7D-01, -1.4D-01, 5.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.947050 4 C s 358 0.932933 13 C s 43 -0.832494 2 C s 188 0.656909 7 C s 304 0.617124 11 F s 354 -0.567447 13 C s 184 -0.550697 7 C s 271 -0.525362 10 C s 339 -0.500940 12 F dxz 93 -0.498270 4 C s Vector 412 Occ=0.000000D+00 E= 9.148586D+00 MO Center= -4.1D-01, 1.6D-01, -4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.484121 4 C s 39 -0.771603 2 C s 358 -0.751822 13 C s 35 0.744280 2 C s 184 0.720960 7 C s 354 0.678148 13 C s 77 -0.633245 3 F dxy 164 0.545270 6 F dxy 19 -0.502352 1 F dxy 93 -0.502177 4 C s Vector 413 Occ=0.000000D+00 E= 9.163787D+00 MO Center= -5.0D-01, 8.2D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.592615 4 C s 39 -1.124126 2 C s 97 1.075023 4 C s 358 0.856764 13 C s 42 -0.634021 2 C pz 338 -0.618991 12 F dxy 43 -0.611855 2 C s 188 -0.578575 7 C s 19 -0.522777 1 F dxy 81 -0.484166 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172633D+00 MO Center= 1.6D-01, -2.7D-01, 1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.806495 10 C s 267 -1.257247 10 C s 275 1.082804 10 C s 39 0.654490 2 C s 101 -0.593524 4 C s 304 -0.577034 11 F s 184 -0.551533 7 C s 333 -0.530561 12 F s 288 -0.503655 10 C dyy 285 -0.496089 10 C dxx Vector 415 Occ=0.000000D+00 E= 9.182328D+00 MO Center= -1.2D-01, 5.4D-02, -9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.443045 7 C s 97 -1.639959 4 C s 180 -1.162691 7 C s 271 -0.926830 10 C s 100 -0.866963 4 C pz 101 0.799884 4 C s 358 -0.779652 13 C s 201 -0.763895 7 C dyy 275 0.749680 10 C s 203 -0.721641 7 C dzz Vector 416 Occ=0.000000D+00 E= 9.185841D+00 MO Center= 4.0D-02, 1.1D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.025665 7 C s 271 -1.791119 10 C s 180 -1.094289 7 C s 272 0.909943 10 C px 97 -0.795556 4 C s 338 -0.617277 12 F dxy 198 -0.599987 7 C dxx 100 0.591214 4 C pz 201 -0.578017 7 C dyy 203 -0.540589 7 C dzz Vector 417 Occ=0.000000D+00 E= 9.216043D+00 MO Center= 4.9D-02, -2.6D-01, -4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.000067 10 C s 39 1.987619 2 C s 358 -1.514819 13 C s 186 -0.880910 7 C py 35 -0.778458 2 C s 97 0.739180 4 C s 187 0.719233 7 C pz 267 0.692595 10 C s 242 0.688700 9 F s 275 -0.679614 10 C s Vector 418 Occ=0.000000D+00 E= 9.220970D+00 MO Center= 3.9D-01, -3.4D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.591797 4 C s 188 2.333314 7 C s 271 2.214054 10 C s 358 -1.277885 13 C s 275 -0.958193 10 C s 223 0.881448 8 F dxz 93 -0.842717 4 C s 101 -0.795464 4 C s 155 -0.769972 6 F s 300 -0.746150 11 F s Vector 419 Occ=0.000000D+00 E= 9.225498D+00 MO Center= -6.9D-02, -1.5D-01, 7.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.528569 10 C s 97 -2.239096 4 C s 358 -1.280404 13 C s 101 1.084247 4 C s 267 -0.995859 10 C s 93 0.890192 4 C s 275 -0.813058 10 C s 185 -0.773568 7 C px 242 0.767106 9 F s 213 -0.747343 8 F s Vector 420 Occ=0.000000D+00 E= 9.241987D+00 MO Center= 6.1D-01, -2.7D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.685622 10 C s 97 1.618868 4 C s 184 -1.260101 7 C s 275 -0.871805 10 C s 359 -0.811387 13 C px 457 0.812832 16 F dyz 101 0.669344 4 C s 399 -0.662322 14 F dyz 420 0.594606 15 F s 43 -0.579125 2 C s Vector 421 Occ=0.000000D+00 E= 9.258258D+00 MO Center= 6.8D-01, -1.2D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.156425 7 C s 271 -0.989583 10 C s 275 0.930246 10 C s 455 0.831834 16 F dxz 428 0.775059 15 F dyz 329 0.748938 12 F s 188 -0.659573 7 C s 399 -0.656202 14 F dyz 396 0.505531 14 F dxy 454 -0.500278 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299333D+00 MO Center= -9.8D-01, 9.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.660839 4 C s 39 1.648694 2 C s 271 -1.029252 10 C s 78 0.737332 3 F dxz 93 -0.730270 4 C s 80 -0.710983 3 F dyz 184 -0.705209 7 C s 275 0.664086 10 C s 40 0.633747 2 C px 20 -0.596434 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308039D+00 MO Center= -1.2D+00, 3.1D-01, -6.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.103340 10 C s 184 -1.712131 7 C s 358 -1.366945 13 C s 97 1.265795 4 C s 20 -0.717582 1 F dxz 180 0.563120 7 C s 267 -0.565379 10 C s 19 -0.554490 1 F dxy 225 0.546611 8 F dyz 93 -0.499540 4 C s Vector 424 Occ=0.000000D+00 E= 9.317853D+00 MO Center= 2.3D-01, 4.2D-03, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.519237 7 C s 39 -0.708009 2 C s 274 0.706732 10 C pz 341 -0.663136 12 F dyz 271 -0.562327 10 C s 251 -0.525673 9 F dxy 180 -0.520863 7 C s 222 0.522447 8 F dxy 310 -0.521696 11 F dxz 43 -0.504315 2 C s Vector 425 Occ=0.000000D+00 E= 9.339833D+00 MO Center= 4.3D-01, 1.6D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.282643 7 C s 97 -1.077424 4 C s 341 0.879960 12 F dyz 362 -0.630480 13 C s 180 -0.573005 7 C s 358 0.575643 13 C s 347 -0.569138 12 F dyz 101 0.557160 4 C s 225 -0.546843 8 F dyz 310 -0.512696 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.375093D+00 MO Center= 2.7D-01, -3.7D-01, 3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.314445 7 C s 39 -1.506431 2 C s 271 1.507818 10 C s 358 -1.115401 13 C s 180 -0.997380 7 C s 310 0.849033 11 F dxz 267 -0.769176 10 C s 35 0.637063 2 C s 316 -0.562606 11 F dxz 399 -0.562753 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.422485D+00 MO Center= 6.6D-01, -3.4D-01, 9.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.472042 10 C s 184 2.267103 7 C s 97 1.475700 4 C s 39 -1.304229 2 C s 267 1.189221 10 C s 180 -1.060376 7 C s 399 0.702598 14 F dyz 310 0.639230 11 F dxz 358 -0.581446 13 C s 455 0.565196 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.431759D+00 MO Center= 2.1D-01, 2.8D-01, -5.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.154124 4 C s 188 -0.910714 7 C s 271 -0.903793 10 C s 275 -0.854993 10 C s 289 -0.765200 10 C dyz 310 -0.730792 11 F dxz 185 -0.716705 7 C px 184 0.668851 7 C s 55 -0.659110 2 C dxz 115 0.585062 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.453914D+00 MO Center= 7.0D-01, -3.2D-01, -2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.061227 4 C s 358 1.177846 13 C s 271 -1.131753 10 C s 222 -1.055679 8 F dxy 184 -1.031630 7 C s 341 -1.008204 12 F dyz 93 -0.869747 4 C s 228 0.725648 8 F dxy 347 0.696985 12 F dyz 188 0.627838 7 C s Vector 430 Occ=0.000000D+00 E= 9.512505D+00 MO Center= -5.4D-01, -1.1D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.693906 7 C s 275 -1.238996 10 C s 115 1.122896 4 C dyz 113 -0.844459 4 C dxz 39 -0.739704 2 C s 57 0.682972 2 C dyz 199 0.646638 7 C dxy 200 -0.643679 7 C dxz 271 0.636708 10 C s 55 -0.607621 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549060D+00 MO Center= -6.7D-01, 7.7D-02, -8.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.000601 4 C s 188 1.971645 7 C s 39 -1.914900 2 C s 184 -1.906403 7 C s 101 -1.076240 4 C s 271 0.952180 10 C s 358 -0.937015 13 C s 116 -0.853880 4 C dzz 58 0.766177 2 C dzz 165 -0.739634 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579988D+00 MO Center= 3.0D-01, 5.3D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.858243 10 C s 271 -1.226724 10 C s 101 -1.170874 4 C s 97 1.063264 4 C s 358 0.920316 13 C s 39 -0.866880 2 C s 188 -0.833823 7 C s 184 0.821318 7 C s 286 -0.822573 10 C dxy 338 0.799274 12 F dxy Vector 433 Occ=0.000000D+00 E= 9.604616D+00 MO Center= 6.6D-02, 2.4D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.564619 4 C s 39 -1.068366 2 C s 338 -0.826120 12 F dxy 271 -0.805632 10 C s 286 0.790971 10 C dxy 225 -0.768752 8 F dyz 202 0.702022 7 C dyz 344 0.637781 12 F dxy 112 -0.631168 4 C dxy 267 0.628664 10 C s Vector 434 Occ=0.000000D+00 E= 9.610521D+00 MO Center= -4.5D-01, -3.0D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.226978 4 C s 200 1.014145 7 C dxz 112 -0.892942 4 C dxy 113 0.846161 4 C dxz 93 -0.790858 4 C s 202 -0.709690 7 C dyz 225 0.684014 8 F dyz 39 -0.676769 2 C s 289 -0.672889 10 C dyz 252 -0.561633 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657205D+00 MO Center= 6.6D-01, -2.8D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.339639 13 C s 373 -1.192155 13 C dxy 372 -0.934040 13 C dxx 396 0.919329 14 F dxy 416 0.913669 15 F s 402 -0.739091 14 F dxy 290 0.723420 10 C dzz 287 0.663566 10 C dxz 426 -0.643593 15 F dxz 419 -0.587475 15 F pz Vector 436 Occ=0.000000D+00 E= 9.675295D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.214710 13 C dyz 455 1.022629 16 F dxz 184 0.987709 7 C s 445 0.869328 16 F s 461 -0.860023 16 F dxz 289 0.837439 10 C dyz 399 -0.809719 14 F dyz 275 0.801412 10 C s 373 0.799444 13 C dxy 271 -0.777052 10 C s Vector 437 Occ=0.000000D+00 E= 9.737437D+00 MO Center= 5.7D-03, -1.4D-01, 7.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.875223 13 C s 184 2.702376 7 C s 271 -2.350913 10 C s 275 2.349938 10 C s 362 -1.597248 13 C s 97 -1.513888 4 C s 375 -1.427098 13 C dyy 39 1.334663 2 C s 372 -1.306517 13 C dxx 387 1.276231 14 F s Vector 438 Occ=0.000000D+00 E= 9.756323D+00 MO Center= -6.5D-01, 3.1D-01, -4.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.573181 13 C s 39 -2.998836 2 C s 275 1.965211 10 C s 97 1.611559 4 C s 271 -1.303796 10 C s 68 -1.294186 3 F s 375 -1.271769 13 C dyy 362 -1.264659 13 C s 372 -1.202037 13 C dxx 58 1.104530 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775545D+00 MO Center= -1.2D+00, 1.6D+00, -6.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.033845 1 F s 101 1.785175 4 C s 68 -1.629652 3 F s 42 -1.612807 2 C pz 100 -1.272174 4 C pz 43 -1.221341 2 C s 188 1.137866 7 C s 22 -1.130178 1 F dyz 38 -1.129166 2 C pz 57 -1.116225 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.796464D+00 MO Center= 4.4D-01, -6.8D-02, -2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.034967 11 F s 362 1.641529 13 C s 275 -1.572442 10 C s 188 -1.562379 7 C s 329 -1.479404 12 F s 155 1.369084 6 F s 273 1.330999 10 C py 97 -1.167994 4 C s 304 1.170556 11 F s 43 1.149470 2 C s Vector 441 Occ=0.000000D+00 E= 9.806591D+00 MO Center= 3.3D-01, 2.6D-01, 9.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.643118 12 F s 126 -1.770511 5 F s 273 -1.743840 10 C py 242 1.494907 9 F s 100 1.454933 4 C pz 331 -1.392763 12 F py 155 1.233253 6 F s 186 -1.192631 7 C py 416 1.196592 15 F s 333 1.183962 12 F s Vector 442 Occ=0.000000D+00 E= 9.819753D+00 MO Center= -3.3D-02, -1.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.716559 10 C s 126 2.181216 5 F s 300 1.791168 11 F s 100 -1.427096 4 C pz 272 -1.276331 10 C px 416 1.269001 15 F s 285 -1.211261 10 C dxx 184 -1.094514 7 C s 101 -1.082508 4 C s 288 -1.032831 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.832762D+00 MO Center= 3.4D-01, -9.4D-01, -6.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.920927 8 F s 186 2.382064 7 C py 39 -1.903561 2 C s 271 -1.726803 10 C s 242 -1.680179 9 F s 215 1.516624 8 F py 97 1.506348 4 C s 184 1.371761 7 C s 201 -1.249376 7 C dyy 101 -1.168408 4 C s Vector 444 Occ=0.000000D+00 E= 9.849031D+00 MO Center= -2.0D-01, -3.7D-01, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.225561 4 C s 155 1.954973 6 F s 387 1.632143 14 F s 360 1.459144 13 C py 68 1.139006 3 F s 445 -1.136391 16 F s 271 -1.124021 10 C s 116 -1.108554 4 C dzz 300 -1.045038 11 F s 100 0.988779 4 C pz Vector 445 Occ=0.000000D+00 E= 9.856520D+00 MO Center= 6.9D-01, -1.6D-01, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.283936 7 C s 242 2.603736 9 F s 416 -2.084070 15 F s 358 -2.007939 13 C s 187 1.693629 7 C pz 359 1.679118 13 C px 101 -1.473187 4 C s 43 1.435466 2 C s 203 -1.300263 7 C dzz 449 1.200805 16 F s Vector 446 Occ=0.000000D+00 E= 9.868072D+00 MO Center= 5.2D-01, -3.7D-01, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.218103 7 C s 184 -1.726623 7 C s 213 -1.615071 8 F s 445 1.614698 16 F s 271 1.535121 10 C s 242 -1.521423 9 F s 300 1.208197 11 F s 359 1.009605 13 C px 362 -1.003817 13 C s 201 0.988454 7 C dyy Vector 447 Occ=0.000000D+00 E= 9.878599D+00 MO Center= 6.7D-01, -3.1D-01, 6.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.492371 10 C s 97 -2.179058 4 C s 275 -2.164022 10 C s 300 1.861745 11 F s 387 1.850480 14 F s 155 -1.400976 6 F s 272 -1.320061 10 C px 285 -1.291341 10 C dxx 329 1.288018 12 F s 358 -1.261041 13 C s Vector 448 Occ=0.000000D+00 E= 2.298741D+01 MO Center= -9.3D-01, 1.2D+00, -6.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.623816 3 F s 275 -5.638826 10 C s 101 -4.436840 4 C s 6 -4.255721 1 F s 188 4.264709 7 C s 68 3.931049 3 F s 10 -3.049929 1 F s 362 2.624921 13 C s 383 2.512098 14 F s 43 2.292187 2 C s Vector 449 Occ=0.000000D+00 E= 2.301701D+01 MO Center= 1.2D+00, 5.2D-03, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.671442 15 F s 416 4.936632 15 F s 441 -3.930657 16 F s 445 -2.876099 16 F s 424 -2.693737 15 F dxx 427 -2.679556 15 F dyy 429 -2.689705 15 F dzz 296 2.583321 11 F s 275 -2.497739 10 C s 433 -2.276260 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306195D+01 MO Center= 2.6D-01, -4.9D-01, 1.4D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.663646 14 F s 101 -5.146784 4 C s 387 4.262245 14 F s 441 -3.292349 16 F s 412 -3.179177 15 F s 416 -2.382071 15 F s 445 -2.389389 16 F s 6 2.327291 1 F s 64 -2.296179 3 F s 395 -2.289888 14 F dxx Vector 451 Occ=0.000000D+00 E= 2.316482D+01 MO Center= -1.3D-01, -1.6D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.170805 6 F s 296 4.278768 11 F s 155 3.968162 6 F s 300 3.334325 11 F s 64 -3.311540 3 F s 188 -3.069534 7 C s 101 2.700284 4 C s 68 -2.395547 3 F s 43 -2.250526 2 C s 163 -2.095494 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323253D+01 MO Center= -1.7D-01, 1.5D-01, -9.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.684595 9 F s 242 4.161708 9 F s 6 4.052515 1 F s 209 -3.209233 8 F s 10 3.002330 1 F s 213 -2.866534 8 F s 43 2.573282 2 C s 151 2.369386 6 F s 64 2.277265 3 F s 155 2.135403 6 F s Vector 453 Occ=0.000000D+00 E= 2.327721D+01 MO Center= 3.6D-01, 1.1D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.588951 11 F s 300 4.071359 11 F s 325 -3.152530 12 F s 64 2.986948 3 F s 151 -2.999052 6 F s 329 -2.830872 12 F s 155 -2.682481 6 F s 122 2.608247 5 F s 43 2.570880 2 C s 126 2.498294 5 F s Vector 454 Occ=0.000000D+00 E= 2.331269D+01 MO Center= -1.1D-01, -2.3D-01, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.958472 8 F s 6 3.782071 1 F s 213 3.636685 8 F s 383 3.513489 14 F s 275 -3.377652 10 C s 10 3.236592 1 F s 441 3.020106 16 F s 188 2.952591 7 C s 387 2.911071 14 F s 362 2.443719 13 C s Vector 455 Occ=0.000000D+00 E= 2.336341D+01 MO Center= 6.8D-02, -1.6D-01, 7.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 5.008580 16 F s 445 4.168640 16 F s 383 3.333132 14 F s 238 3.243749 9 F s 242 2.981296 9 F s 387 2.760820 14 F s 362 2.678425 13 C s 6 -2.640393 1 F s 209 -2.338257 8 F s 101 -2.281088 4 C s Vector 456 Occ=0.000000D+00 E= 2.348551D+01 MO Center= 1.9D-01, -4.5D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.794915 7 C s 101 -9.346530 4 C s 275 -8.759118 10 C s 209 4.089514 8 F s 238 4.023659 9 F s 122 -3.564386 5 F s 213 3.374758 8 F s 242 3.316609 9 F s 325 -3.139764 12 F s 126 -3.082225 5 F s Vector 457 Occ=0.000000D+00 E= 2.352052D+01 MO Center= -3.0D-01, -1.3D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.443260 4 C s 275 -11.404711 10 C s 43 -6.259984 2 C s 122 5.142374 5 F s 362 5.074130 13 C s 126 4.882252 5 F s 325 -4.195803 12 F s 329 -3.958780 12 F s 151 3.098609 6 F s 97 -3.075959 4 C s Vector 458 Occ=0.000000D+00 E= 2.354997D+01 MO Center= 4.3D-01, 2.1D-02, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.512184 7 C s 362 -5.776734 13 C s 275 5.370786 10 C s 325 4.347177 12 F s 329 4.151051 12 F s 184 -4.030733 7 C s 242 3.615651 9 F s 209 3.581663 8 F s 238 3.596103 9 F s 43 -3.559220 2 C s Vector 459 Occ=0.000000D+00 E= 3.557387D+01 MO Center= -8.3D-01, 3.3D-01, -7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.633982 2 C s 97 6.928515 4 C s 184 6.151941 7 C s 35 3.359542 2 C s 358 3.195736 13 C s 271 3.120930 10 C s 31 -3.018208 2 C s 93 2.317855 4 C s 56 -2.257384 2 C dyy 89 -2.258123 4 C s Vector 460 Occ=0.000000D+00 E= 3.579338D+01 MO Center= 1.0D-01, 2.7D-01, 2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.084072 10 C s 39 -7.959945 2 C s 358 6.022064 13 C s 184 4.084816 7 C s 263 -2.887156 10 C s 267 2.697002 10 C s 290 -2.614643 10 C dzz 31 2.551144 2 C s 285 -2.469671 10 C dxx 354 2.428303 13 C s Vector 461 Occ=0.000000D+00 E= 3.600760D+01 MO Center= -2.4D-01, -9.2D-02, 3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.530794 13 C s 97 -8.790857 4 C s 39 7.991861 2 C s 184 -3.556766 7 C s 350 -3.147454 13 C s 375 -2.952949 13 C dyy 377 -2.957339 13 C dzz 372 -2.926318 13 C dxx 89 2.512051 4 C s 111 2.422165 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635751D+01 MO Center= -3.1D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.765189 4 C s 358 8.217854 13 C s 184 -6.883978 7 C s 39 -5.517885 2 C s 271 -5.204151 10 C s 89 -3.158063 4 C s 116 -3.028240 4 C dzz 114 -2.957124 4 C dyy 111 -2.920317 4 C dxx 93 2.397234 4 C s Vector 463 Occ=0.000000D+00 E= 3.638593D+01 MO Center= 6.0D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.281451 7 C s 271 -11.936246 10 C s 358 4.719772 13 C s 39 -3.376937 2 C s 176 -3.237456 7 C s 97 -3.165479 4 C s 201 -3.142199 7 C dyy 198 -3.114712 7 C dxx 203 -3.073634 7 C dzz 263 3.057400 10 C s Vector 464 Occ=0.000000D+00 E= 8.517878D+01 MO Center= -8.1D-01, 1.3D+00, -6.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.773442 10 C s 101 3.899947 4 C s 64 -3.503094 3 F s 188 -3.516178 7 C s 68 -3.420601 3 F s 60 2.847021 3 F s 6 2.732252 1 F s 10 2.705295 1 F s 362 -2.443190 13 C s 2 -2.231590 1 F s Vector 465 Occ=0.000000D+00 E= 8.526369D+01 MO Center= 9.5D-01, 5.7D-02, 1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -3.846627 15 F s 412 -3.695454 15 F s 275 3.577873 10 C s 408 3.019092 15 F s 445 2.711615 16 F s 441 2.612742 16 F s 188 -2.382972 7 C s 437 -2.147257 16 F s 407 -1.976707 15 F s 101 1.880433 4 C s Vector 466 Occ=0.000000D+00 E= 8.542691D+01 MO Center= 3.0D-01, -5.9D-01, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.213405 4 C s 387 -3.744413 14 F s 383 -3.544415 14 F s 379 2.901882 14 F s 416 2.355617 15 F s 43 -2.274383 2 C s 412 2.228369 15 F s 445 1.996978 16 F s 441 1.970681 16 F s 378 -1.896563 14 F s Vector 467 Occ=0.000000D+00 E= 8.577331D+01 MO Center= -2.1D-01, -1.3D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.516367 6 F s 151 3.236510 6 F s 300 2.806775 11 F s 147 -2.643343 6 F s 296 2.561699 11 F s 68 -2.114516 3 F s 188 -2.104566 7 C s 292 -2.097121 11 F s 64 -2.079420 3 F s 43 -1.962747 2 C s Vector 468 Occ=0.000000D+00 E= 8.607287D+01 MO Center= -3.8D-01, 4.5D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.239831 9 F s 43 3.073852 2 C s 10 2.969344 1 F s 6 2.793920 1 F s 238 2.536807 9 F s 68 2.272063 3 F s 2 -2.252846 1 F s 234 -2.130379 9 F s 362 -2.079307 13 C s 64 2.003218 3 F s Vector 469 Occ=0.000000D+00 E= 8.623636D+01 MO Center= 4.7D-01, -9.3D-02, -3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.539328 11 F s 296 2.794330 11 F s 329 -2.588520 12 F s 155 -2.502142 6 F s 43 2.326612 2 C s 292 -2.328846 11 F s 126 2.153294 5 F s 213 2.067741 8 F s 325 -1.993310 12 F s 151 -1.975544 6 F s Vector 470 Occ=0.000000D+00 E= 8.639253D+01 MO Center= -2.0D-02, -2.6D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.800814 8 F s 275 -3.583765 10 C s 10 3.088427 1 F s 209 2.909123 8 F s 6 2.562191 1 F s 188 2.527334 7 C s 205 -2.433913 8 F s 2 -2.113698 1 F s 362 1.965051 13 C s 387 1.892360 14 F s Vector 471 Occ=0.000000D+00 E= 8.651098D+01 MO Center= 2.1D-01, -2.8D-01, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.308590 16 F s 441 3.674063 16 F s 101 -3.244866 4 C s 362 3.007373 13 C s 437 -2.998906 16 F s 387 2.761860 14 F s 188 2.606418 7 C s 242 2.604824 9 F s 383 2.389099 14 F s 238 2.052034 9 F s Vector 472 Occ=0.000000D+00 E= 8.691716D+01 MO Center= 2.6D-01, -4.1D-01, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.322334 7 C s 275 -8.905387 10 C s 101 -8.647709 4 C s 213 2.921248 8 F s 242 2.849649 9 F s 126 -2.634433 5 F s 209 2.572409 8 F s 329 -2.545174 12 F s 238 2.505694 9 F s 122 -2.166925 5 F s Vector 473 Occ=0.000000D+00 E= 8.707826D+01 MO Center= -1.9D-01, -4.0D-02, -1.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.406528 10 C s 101 11.341497 4 C s 43 -5.666939 2 C s 362 5.384988 13 C s 126 4.287711 5 F s 329 -3.924667 12 F s 122 3.186814 5 F s 325 -2.937997 12 F s 97 -2.664111 4 C s 118 -2.657369 5 F s Vector 474 Occ=0.000000D+00 E= 8.721232D+01 MO Center= 2.8D-01, -1.4D-01, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.917884 7 C s 362 -4.971172 13 C s 184 -3.905711 7 C s 43 -3.863873 2 C s 275 3.802588 10 C s 242 3.523310 9 F s 329 3.466905 12 F s 213 3.355756 8 F s 126 3.017539 5 F s 325 2.499525 12 F s center of mass -------------- x = 0.03837453 y = -0.00116671 z = 0.03330267 moments of inertia (a.u.) ------------------ 3457.620082911102 327.294029826743 -786.117513534822 327.294029826743 3961.494841813949 240.677930435652 -786.117513534822 240.677930435652 2950.302777330983 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.677487 -1.211083 -1.211083 1.744679 1 0 1 0 0.094980 -0.475083 -0.475083 1.045146 1 0 0 1 -0.078119 -1.350863 -1.350863 2.623606 2 2 0 0 -60.222428 -450.197390 -450.197390 840.172352 2 1 1 0 -1.469923 80.893508 80.893508 -163.256939 2 1 0 1 1.957871 -191.207139 -191.207139 384.372149 2 0 2 0 -65.738814 -324.795016 -324.795016 583.851217 2 0 1 1 -0.565590 58.783178 58.783178 -118.131947 2 0 0 2 -65.197662 -567.015638 -567.015638 1068.833613 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.992724 3.483920 0.205789 -0.000067 0.000242 -0.000099 2 C -3.283857 2.239400 -2.005948 -0.000323 -0.000398 -0.000152 3 F -2.095235 3.546049 -3.850873 -0.000041 0.000349 -0.000004 4 C -2.214424 -0.469192 -1.813831 0.000101 -0.000315 -0.000579 5 F -3.388395 -1.622808 0.145274 0.000187 0.000422 0.000095 6 F -2.913658 -1.661220 -3.970490 0.000056 0.000108 0.000505 7 C 0.690245 -0.919299 -1.555543 -0.000515 -0.000547 0.000284 8 F 1.032003 -3.448030 -1.595927 -0.000084 -0.000180 -0.000114 9 F 1.817212 0.081350 -3.613623 0.000299 0.000479 0.000180 10 C 2.178888 0.146122 0.770080 0.000946 -0.000521 -0.000494 11 F 4.591934 -0.612213 0.454255 -0.000295 0.000427 0.000284 12 F 2.109066 2.689637 0.689830 -0.000209 -0.000183 0.000117 13 C 1.367567 -0.693332 3.475932 0.000457 0.000085 0.000543 14 F 1.135866 -3.200163 3.611009 -0.000241 0.000092 -0.000166 15 F 3.142937 0.049623 5.104950 -0.000365 -0.000074 -0.000475 16 F -0.816051 0.373924 4.136298 0.000128 -0.000007 0.000108 17 H -5.292444 2.102326 -2.448961 -0.000033 0.000019 -0.000033 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 4.41 | ---------------------------------------- | WALL | 0.01 | 4.45 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -1289.81919498 -3.0D-05 0.00061 0.00017 0.01335 0.05360 221.3 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35177 0.00003 2 Stretch 2 3 1.35162 0.00016 3 Stretch 2 4 1.54435 0.00039 4 Stretch 2 17 1.09086 0.00004 5 Stretch 4 5 1.35403 -0.00020 6 Stretch 4 6 1.35546 -0.00049 7 Stretch 4 7 1.56142 0.00021 8 Stretch 7 8 1.35048 0.00017 9 Stretch 7 9 1.34987 0.00017 10 Stretch 7 10 1.56619 0.00008 11 Stretch 10 11 1.34889 -0.00044 12 Stretch 10 12 1.34715 -0.00018 13 Stretch 10 13 1.55946 -0.00002 14 Stretch 13 14 1.33413 -0.00008 15 Stretch 13 15 1.33428 -0.00059 16 Stretch 13 16 1.33278 -0.00009 17 Bend 1 2 3 108.85219 -0.00022 18 Bend 1 2 4 110.69573 0.00020 19 Bend 1 2 17 109.23940 -0.00008 20 Bend 2 4 5 107.50058 -0.00020 21 Bend 2 4 6 106.04879 -0.00021 22 Bend 2 4 7 120.53557 0.00061 23 Bend 3 2 4 110.59821 0.00025 24 Bend 3 2 17 109.40362 -0.00009 25 Bend 4 2 17 108.02820 -0.00006 26 Bend 4 7 8 106.35537 -0.00012 27 Bend 4 7 9 107.72467 0.00000 28 Bend 4 7 10 120.59750 0.00034 29 Bend 5 4 6 108.03472 0.00012 30 Bend 5 4 7 108.41275 -0.00021 31 Bend 6 4 7 105.74998 -0.00012 32 Bend 7 10 11 105.76489 0.00014 33 Bend 7 10 12 108.72942 -0.00000 34 Bend 7 10 13 118.71589 0.00002 35 Bend 8 7 9 108.46717 0.00011 36 Bend 8 7 10 107.56388 -0.00008 37 Bend 9 7 10 105.69662 -0.00026 38 Bend 10 13 14 110.96112 -0.00008 39 Bend 10 13 15 108.38672 -0.00012 40 Bend 10 13 16 111.02217 0.00011 41 Bend 11 10 12 108.62036 -0.00001 42 Bend 11 10 13 106.83632 -0.00009 43 Bend 12 10 13 107.81828 -0.00005 44 Bend 14 13 15 108.84925 0.00014 45 Bend 14 13 16 109.12427 -0.00004 46 Bend 15 13 16 108.43367 -0.00001 47 Torsion 1 2 4 5 56.12699 0.00000 48 Torsion 1 2 4 6 171.49859 -0.00006 49 Torsion 1 2 4 7 -68.65897 0.00001 50 Torsion 2 4 7 8 -176.14699 0.00010 51 Torsion 2 4 7 9 -60.01956 0.00016 52 Torsion 2 4 7 10 61.24368 0.00006 53 Torsion 3 2 4 5 176.85705 0.00002 54 Torsion 3 2 4 6 -67.77135 -0.00004 55 Torsion 3 2 4 7 52.07109 0.00002 56 Torsion 4 7 10 11 178.59505 0.00002 57 Torsion 4 7 10 12 -64.91470 0.00007 58 Torsion 4 7 10 13 58.73878 0.00001 59 Torsion 5 4 2 17 -63.43651 0.00002 60 Torsion 5 4 7 8 59.49604 0.00010 61 Torsion 5 4 7 9 175.62347 0.00016 62 Torsion 5 4 7 10 -63.11329 0.00006 63 Torsion 6 4 2 17 51.93510 -0.00005 64 Torsion 6 4 7 8 -56.15663 0.00012 65 Torsion 6 4 7 9 59.97080 0.00018 66 Torsion 6 4 7 10 -178.76596 0.00008 67 Torsion 7 4 2 17 171.77753 0.00002 68 Torsion 7 10 13 14 49.31032 -0.00002 69 Torsion 7 10 13 15 168.77745 0.00003 70 Torsion 7 10 13 16 -72.22837 0.00000 71 Torsion 8 7 10 11 56.56832 -0.00000 72 Torsion 8 7 10 12 173.05857 0.00006 73 Torsion 8 7 10 13 -63.28795 -0.00000 74 Torsion 9 7 10 11 -59.15793 0.00004 75 Torsion 9 7 10 12 57.33232 0.00009 76 Torsion 9 7 10 13 -179.01419 0.00004 77 Torsion 11 10 13 14 -69.99394 -0.00014 78 Torsion 11 10 13 15 49.47319 -0.00009 79 Torsion 11 10 13 16 168.46736 -0.00012 80 Torsion 12 10 13 14 173.41193 -0.00005 81 Torsion 12 10 13 15 -67.12094 -0.00000 82 Torsion 12 10 13 16 51.87324 -0.00003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 223.4 Time prior to 1st pass: 223.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8191583476 -2.78D+03 1.00D-04 3.15D-04 225.2 d= 0,ls=0.0,diis 2 -1289.8192095395 -5.12D-05 7.61D-06 6.33D-06 227.1 d= 0,ls=0.0,diis 3 -1289.8192096106 -7.11D-08 3.56D-06 8.25D-06 229.0 Total DFT energy = -1289.819209610564 One electron energy = -4754.344108103812 Coulomb energy = 2118.675886005082 Exchange-Corr. energy = -142.666748724520 Nuclear repulsion energy = 1488.515761212686 Numeric. integr. density = 130.000001216433 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475961D+01 MO Center= 6.1D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466845 14 F s 387 0.027534 14 F s Vector 2 Occ=2.000000D+00 E=-2.475912D+01 MO Center= -4.3D-01, 1.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466808 16 F s 445 0.028039 16 F s Vector 3 Occ=2.000000D+00 E=-2.475763D+01 MO Center= 1.7D+00, 3.2D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466900 15 F s 275 -0.026711 10 C s 416 0.026235 15 F s Vector 4 Occ=2.000000D+00 E=-2.475681D+01 MO Center= 1.1D+00, 1.4D+00, 3.7D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056222 10 C s 329 0.031941 12 F s 362 -0.028876 13 C s Vector 5 Occ=2.000000D+00 E=-2.475628D+01 MO Center= -1.8D+00, -8.6D-01, 7.5D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466696 5 F s 101 0.057799 4 C s 126 0.031757 5 F s 43 -0.028611 2 C s Vector 6 Occ=2.000000D+00 E=-2.475416D+01 MO Center= 2.4D+00, -3.2D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.043728 10 C s 300 0.029735 11 F s Vector 7 Occ=2.000000D+00 E=-2.475315D+01 MO Center= 5.5D-01, -1.8D+00, -8.4D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548717 8 F s 205 0.466685 8 F s 188 0.053504 7 C s 213 0.031578 8 F s Vector 8 Occ=2.000000D+00 E=-2.475307D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548702 6 F s 147 0.466756 6 F s 101 0.044170 4 C s 155 0.029483 6 F s Vector 9 Occ=2.000000D+00 E=-2.475296D+01 MO Center= 9.6D-01, 4.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466714 9 F s 188 0.052123 7 C s 242 0.031629 9 F s Vector 10 Occ=2.000000D+00 E=-2.474123D+01 MO Center= -1.6D+00, 1.8D+00, 1.1D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466840 1 F s 10 0.027069 1 F s Vector 11 Occ=2.000000D+00 E=-2.474083D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466892 3 F s 68 0.026085 3 F s Vector 12 Occ=2.000000D+00 E=-1.047919D+01 MO Center= 7.2D-01, -3.7D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565583 13 C s 350 0.453211 13 C s 358 0.100168 13 C s 377 -0.026085 13 C dzz 375 -0.025288 13 C dyy 372 -0.025110 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042377D+01 MO Center= 1.1D+00, 5.6D-02, 3.6D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.554173 10 C s 263 0.443979 10 C s 175 0.112488 7 C s 271 0.099297 10 C s 176 0.090207 7 C s 290 -0.026917 10 C dzz 285 -0.025461 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042332D+01 MO Center= 4.0D-01, -4.6D-01, -7.8D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.554150 7 C s 176 0.443900 7 C s 262 -0.112556 10 C s 184 0.099799 7 C s 263 -0.090070 10 C s 198 -0.026390 7 C dxx 271 -0.026131 10 C s 203 -0.025802 7 C dzz 201 -0.025220 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041645D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565426 4 C s 89 0.452984 4 C s 97 0.106197 4 C s 111 -0.027121 4 C dxx 114 -0.026892 4 C dyy 116 -0.026263 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039493D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453143 2 C s 39 0.091321 2 C s Vector 17 Occ=2.000000D+00 E=-1.368137D+00 MO Center= 7.1D-01, -3.9D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.278856 16 F s 383 0.275775 14 F s 412 0.276074 15 F s 445 0.215620 16 F s 387 0.213596 14 F s 354 0.210140 13 C s 416 0.207393 15 F s 296 0.098430 11 F s 325 0.098377 12 F s 437 -0.094086 16 F s Vector 18 Occ=2.000000D+00 E=-1.341407D+00 MO Center= 1.1D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241410 9 F s 209 0.239871 8 F s 213 0.198803 8 F s 242 0.199628 9 F s 151 0.197393 6 F s 122 0.189123 5 F s 155 0.162509 6 F s 126 0.156495 5 F s 180 0.150230 7 C s 296 0.149323 11 F s Vector 19 Occ=2.000000D+00 E=-1.326658D+00 MO Center= 6.5D-02, -5.6D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.260896 12 F s 296 -0.255601 11 F s 122 0.249831 5 F s 151 0.228207 6 F s 329 -0.204192 12 F s 300 -0.201543 11 F s 126 0.197927 5 F s 155 0.182978 6 F s 101 0.138074 4 C s 267 -0.126642 10 C s Vector 20 Occ=2.000000D+00 E=-1.312491D+00 MO Center= 1.9D-01, 1.5D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.265879 8 F s 238 0.239881 9 F s 325 -0.219547 12 F s 6 -0.196282 1 F s 213 0.196996 8 F s 242 0.183657 9 F s 64 -0.177302 3 F s 329 -0.161148 12 F s 296 -0.155041 11 F s 10 -0.149483 1 F s Vector 21 Occ=2.000000D+00 E=-1.304710D+00 MO Center= -1.2D+00, 9.4D-01, -9.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.311992 3 F s 6 0.305999 1 F s 68 0.230550 3 F s 10 0.226568 1 F s 122 -0.203963 5 F s 151 -0.168960 6 F s 126 -0.148938 5 F s 238 0.133631 9 F s 35 0.127199 2 C s 155 -0.120165 6 F s Vector 22 Occ=2.000000D+00 E=-1.278621D+00 MO Center= 4.2D-01, -3.8D-01, 1.6D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.395680 16 F s 383 -0.331423 14 F s 445 0.277168 16 F s 387 -0.227152 14 F s 296 -0.183386 11 F s 325 0.154946 12 F s 437 -0.130925 16 F s 300 -0.128986 11 F s 379 0.109424 14 F s 329 0.108396 12 F s Vector 23 Occ=2.000000D+00 E=-1.274262D+00 MO Center= 1.1D+00, -3.9D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.467403 15 F s 416 0.326224 15 F s 383 -0.293877 14 F s 387 -0.210634 14 F s 408 -0.154236 15 F s 441 -0.151710 16 F s 275 -0.109232 10 C s 445 -0.107266 16 F s 407 -0.100241 15 F s 379 0.097279 14 F s Vector 24 Occ=2.000000D+00 E=-1.268376D+00 MO Center= -2.1D-01, -5.9D-01, -7.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.283672 6 F s 209 -0.255810 8 F s 122 -0.234691 5 F s 238 0.228629 9 F s 155 0.212555 6 F s 213 -0.189515 8 F s 126 -0.173065 5 F s 242 0.172893 9 F s 296 -0.154617 11 F s 325 0.140342 12 F s Vector 25 Occ=2.000000D+00 E=-1.264751D+00 MO Center= 3.0D-01, -4.6D-02, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.302318 11 F s 325 -0.259965 12 F s 151 0.243789 6 F s 122 -0.224869 5 F s 300 0.216011 11 F s 441 0.189823 16 F s 329 -0.187471 12 F s 155 0.167495 6 F s 126 -0.160969 5 F s 445 0.134271 16 F s Vector 26 Occ=2.000000D+00 E=-1.261399D+00 MO Center= 5.0D-01, -5.0D-01, -8.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.321309 8 F s 238 -0.319193 9 F s 213 0.235890 8 F s 242 -0.233984 9 F s 325 0.205753 12 F s 296 -0.187013 11 F s 122 -0.181116 5 F s 151 0.157859 6 F s 329 0.154850 12 F s 300 -0.138582 11 F s Vector 27 Occ=2.000000D+00 E=-1.249021D+00 MO Center= -1.4D+00, 1.5D+00, -9.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400989 3 F s 6 0.395426 1 F s 68 -0.277556 3 F s 10 0.276018 1 F s 60 0.132081 3 F s 2 -0.130409 1 F s 151 0.129112 6 F s 122 -0.124521 5 F s 155 0.095071 6 F s 126 -0.094539 5 F s Vector 28 Occ=2.000000D+00 E=-8.602603D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289580 7 C s 267 0.265087 10 C s 93 0.244639 4 C s 275 -0.178767 10 C s 101 -0.162119 4 C s 43 0.154640 2 C s 362 0.144115 13 C s 354 0.134790 13 C s 188 -0.125314 7 C s 209 -0.121638 8 F s Vector 29 Occ=2.000000D+00 E=-8.214733D-01 MO Center= -3.0D-01, 1.3D-01, -8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275336 4 C s 267 -0.254052 10 C s 35 0.240976 2 C s 354 -0.218073 13 C s 101 -0.190848 4 C s 275 0.172003 10 C s 151 -0.119590 6 F s 296 0.108365 11 F s 122 -0.104512 5 F s 155 -0.102785 6 F s Vector 30 Occ=2.000000D+00 E=-7.756048D-01 MO Center= -1.5D-01, 5.8D-02, -9.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.329481 7 C s 180 -0.293013 7 C s 35 0.253237 2 C s 354 0.248784 13 C s 362 -0.197523 13 C s 238 0.114035 9 F s 209 0.113055 8 F s 270 0.111837 10 C pz 213 0.105168 8 F s 412 -0.104408 15 F s Vector 31 Occ=2.000000D+00 E=-7.337015D-01 MO Center= 4.1D-02, -2.9D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.479198 10 C s 101 -0.343878 4 C s 362 -0.320381 13 C s 354 0.242430 13 C s 43 0.223698 2 C s 267 -0.201629 10 C s 35 -0.200612 2 C s 93 0.182848 4 C s 181 -0.123690 7 C px 412 -0.098809 15 F s Vector 32 Occ=2.000000D+00 E=-6.960963D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.463439 7 C s 101 -0.421222 4 C s 275 -0.352095 10 C s 93 0.171027 4 C s 180 -0.168685 7 C s 362 0.162089 13 C s 43 0.144598 2 C s 354 -0.140370 13 C s 267 0.138282 10 C s 35 -0.127723 2 C s Vector 33 Occ=2.000000D+00 E=-6.637095D-01 MO Center= 1.3D-03, -1.0D-01, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.269718 4 C s 188 -0.237446 7 C s 43 -0.181597 2 C s 275 0.180317 10 C s 270 0.132061 10 C pz 357 -0.117369 13 C pz 94 0.112534 4 C px 35 0.111329 2 C s 125 0.111779 5 F pz 93 -0.108054 4 C s Vector 34 Occ=2.000000D+00 E=-6.537882D-01 MO Center= 8.8D-01, -1.7D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.193472 13 C s 188 0.191474 7 C s 275 0.141960 10 C s 413 0.137516 15 F px 415 0.116253 15 F pz 268 -0.113997 10 C px 412 0.111640 15 F s 357 -0.110608 13 C pz 416 0.107136 15 F s 355 -0.105518 13 C px Vector 35 Occ=2.000000D+00 E=-6.513829D-01 MO Center= 4.5D-01, -1.9D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.348061 7 C s 275 -0.304404 10 C s 442 0.185543 16 F px 327 -0.145295 12 F py 446 0.139057 16 F px 356 0.132484 13 C py 438 0.129033 16 F px 385 -0.127733 14 F py 362 0.126169 13 C s 445 -0.124330 16 F s Vector 36 Occ=2.000000D+00 E=-6.404746D-01 MO Center= -2.9D-01, -4.1D-01, 9.5D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.393351 4 C s 43 -0.274841 2 C s 211 -0.161354 8 F py 125 0.131822 5 F pz 97 0.129427 4 C s 215 -0.127738 8 F py 442 -0.122784 16 F px 385 0.119856 14 F py 182 0.114421 7 C py 207 -0.112088 8 F py Vector 37 Occ=2.000000D+00 E=-6.338189D-01 MO Center= -1.9D-01, 1.8D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.311769 7 C s 275 -0.307521 10 C s 9 -0.132960 1 F pz 37 0.132792 2 C py 184 0.121037 7 C s 39 -0.119200 2 C s 95 -0.118052 4 C py 385 0.115043 14 F py 13 -0.107854 1 F pz 241 -0.096427 9 F pz Vector 38 Occ=2.000000D+00 E=-6.311372D-01 MO Center= -3.3D-01, -2.2D-01, 1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.196140 4 C s 96 -0.151498 4 C pz 413 0.122025 15 F px 153 0.116498 6 F py 154 0.115463 6 F pz 188 -0.111070 7 C s 355 -0.109220 13 C px 415 0.107766 15 F pz 123 -0.103502 5 F px 416 0.103288 15 F s Vector 39 Occ=2.000000D+00 E=-6.133682D-01 MO Center= -2.9D-01, 3.2D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.213037 10 C s 67 0.126875 3 F pz 124 -0.110376 5 F py 183 0.110773 7 C pz 43 -0.109561 2 C s 327 0.108524 12 F py 38 -0.107245 2 C pz 154 0.103640 6 F pz 362 -0.102826 13 C s 68 -0.101167 3 F s Vector 40 Occ=2.000000D+00 E=-6.090269D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225442 11 F px 301 0.166096 11 F px 293 0.155464 11 F px 268 -0.153804 10 C px 101 -0.137263 4 C s 327 -0.135321 12 F py 275 0.133931 10 C s 300 0.124592 11 F s 43 0.108270 2 C s 188 -0.106506 7 C s Vector 41 Occ=2.000000D+00 E=-6.010574D-01 MO Center= -3.8D-02, -9.7D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.233329 4 C s 241 -0.183847 9 F pz 211 0.180628 8 F py 188 -0.156330 7 C s 245 -0.134764 9 F pz 9 0.133488 1 F pz 182 -0.131575 7 C py 215 0.128683 8 F py 237 -0.126880 9 F pz 207 0.124341 8 F py Vector 42 Occ=2.000000D+00 E=-5.891644D-01 MO Center= -8.4D-01, 7.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193785 2 C px 67 0.169076 3 F pz 43 -0.153430 2 C s 7 0.152581 1 F px 39 -0.140292 2 C s 71 0.134999 3 F pz 32 0.130907 2 C px 11 0.129025 1 F px 211 0.129567 8 F py 63 0.116837 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873311D-01 MO Center= -1.2D+00, 6.8D-01, -9.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.204871 7 C s 9 -0.175566 1 F pz 38 0.166911 2 C pz 275 -0.146427 10 C s 65 0.140146 3 F px 8 -0.138068 1 F py 154 0.137577 6 F pz 13 -0.131275 1 F pz 96 -0.126821 4 C pz 5 -0.120733 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288535D-01 MO Center= 1.1D+00, -1.2D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.341780 10 C s 188 -0.274612 7 C s 326 0.193075 12 F px 101 0.191290 4 C s 362 -0.176285 13 C s 330 0.169907 12 F px 298 0.160293 11 F py 415 -0.155927 15 F pz 302 0.138175 11 F py 322 0.135431 12 F px Vector 45 Occ=2.000000D+00 E=-5.224186D-01 MO Center= -9.2D-03, -4.1D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.228022 4 C s 43 -0.162665 2 C s 299 0.157056 11 F pz 152 -0.155198 6 F px 444 0.155023 16 F pz 123 -0.148912 5 F px 239 -0.149230 9 F px 448 0.140948 16 F pz 127 -0.137055 5 F px 303 0.136587 11 F pz Vector 46 Occ=2.000000D+00 E=-5.151079D-01 MO Center= 5.0D-01, -5.1D-01, 1.6D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.358586 7 C s 275 -0.274226 10 C s 443 -0.220228 16 F py 386 0.195637 14 F pz 447 -0.185790 16 F py 390 0.162557 14 F pz 439 -0.153698 16 F py 278 0.151174 10 C pz 384 -0.142058 14 F px 299 0.135864 11 F pz Vector 47 Occ=2.000000D+00 E=-5.147291D-01 MO Center= 3.2D-01, -2.9D-01, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.373269 7 C s 101 -0.299886 4 C s 444 0.222324 16 F pz 448 0.185920 16 F pz 414 0.161567 15 F py 440 0.154640 16 F pz 384 -0.142101 14 F px 328 0.139639 12 F pz 418 0.137142 15 F py 275 -0.127633 10 C s Vector 48 Occ=2.000000D+00 E=-5.068043D-01 MO Center= -1.7D-01, -2.5D-01, 2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.193735 14 F px 153 0.167465 6 F py 388 0.166177 14 F px 157 0.145085 6 F py 380 0.135386 14 F px 8 0.132209 1 F py 12 0.116679 1 F py 149 0.116508 6 F py 212 0.115091 8 F pz 442 0.109793 16 F px Vector 49 Occ=2.000000D+00 E=-5.014547D-01 MO Center= -1.3D-01, 3.4D-01, -5.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.426215 4 C s 188 -0.426823 7 C s 328 0.232963 12 F pz 189 0.212879 7 C px 332 0.206184 12 F pz 102 0.183617 4 C px 124 -0.164430 5 F py 324 0.162967 12 F pz 8 -0.140737 1 F py 128 -0.139628 5 F py Vector 50 Occ=2.000000D+00 E=-4.925707D-01 MO Center= 1.4D-01, 5.9D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.297064 7 C s 101 -0.202504 4 C s 328 -0.156973 12 F pz 66 -0.152680 3 F py 210 0.151116 8 F px 332 -0.138370 12 F pz 70 -0.134833 3 F py 275 -0.128427 10 C s 214 0.126912 8 F px 386 -0.115984 14 F pz Vector 51 Occ=2.000000D+00 E=-4.873518D-01 MO Center= -1.0D+00, -4.1D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.483145 10 C s 188 -0.342068 7 C s 362 -0.243070 13 C s 152 0.219512 6 F px 101 0.206153 4 C s 123 -0.191912 5 F px 156 0.185479 6 F px 153 -0.177387 6 F py 127 -0.169130 5 F px 124 0.159894 5 F py Vector 52 Occ=2.000000D+00 E=-4.854713D-01 MO Center= 7.9D-01, -3.7D-02, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.579516 4 C s 43 -0.308998 2 C s 299 -0.238449 11 F pz 239 -0.220066 9 F px 303 -0.208156 11 F pz 243 -0.192466 9 F px 295 -0.166553 11 F pz 235 -0.153941 9 F px 444 -0.149394 16 F pz 275 -0.136758 10 C s Vector 53 Occ=2.000000D+00 E=-4.801027D-01 MO Center= 1.7D-01, -1.5D-01, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.350790 10 C s 188 -0.272826 7 C s 386 -0.177051 14 F pz 390 -0.162923 14 F pz 413 -0.152652 15 F px 414 -0.145018 15 F py 212 0.138137 8 F pz 216 0.128043 8 F pz 382 -0.124472 14 F pz 418 -0.124841 15 F py Vector 54 Occ=2.000000D+00 E=-4.738260D-01 MO Center= 3.9D-01, -2.3D-01, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.315805 10 C s 188 -0.229233 7 C s 210 0.214141 8 F px 214 0.183456 8 F px 362 -0.174197 13 C s 206 0.149441 8 F px 443 0.144380 16 F py 239 -0.137703 9 F px 447 0.124688 16 F py 65 -0.119164 3 F px Vector 55 Occ=2.000000D+00 E=-4.713065D-01 MO Center= -6.9D-02, 4.4D-01, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.182850 1 F px 275 0.163087 10 C s 413 0.163222 15 F px 11 0.159190 1 F px 65 -0.146660 3 F px 417 0.137635 15 F px 69 -0.130672 3 F px 299 -0.130021 11 F pz 3 0.127656 1 F px 415 -0.120893 15 F pz Vector 56 Occ=2.000000D+00 E=-4.657197D-01 MO Center= -2.2D-01, -3.5D-01, -9.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.347860 7 C s 152 -0.170601 6 F px 101 -0.154250 4 C s 156 -0.151369 6 F px 210 0.142742 8 F px 153 -0.141600 6 F py 326 0.134630 12 F px 241 -0.131750 9 F pz 157 -0.127612 6 F py 214 0.123773 8 F px Vector 57 Occ=2.000000D+00 E=-4.637449D-01 MO Center= 6.4D-01, -2.4D-01, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.234134 11 F py 302 0.208000 11 F py 188 0.204517 7 C s 294 0.163410 11 F py 414 -0.162321 15 F py 275 -0.151086 10 C s 418 -0.143292 15 F py 125 -0.126712 5 F pz 152 0.125395 6 F px 384 -0.123817 14 F px Vector 58 Occ=2.000000D+00 E=-4.576167D-01 MO Center= 6.2D-01, -1.6D-01, 5.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224041 4 C s 326 0.210115 12 F px 330 0.190475 12 F px 240 -0.176907 9 F py 298 -0.163186 11 F py 244 -0.156764 9 F py 322 0.147161 12 F px 302 -0.144149 11 F py 43 -0.140405 2 C s 443 0.128372 16 F py Vector 59 Occ=2.000000D+00 E=-4.573224D-01 MO Center= 1.8D-01, 1.1D-01, -4.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481474 10 C s 188 -0.204002 7 C s 212 -0.202108 8 F pz 240 0.202938 9 F py 362 -0.181668 13 C s 216 -0.178466 8 F pz 244 0.178686 9 F py 326 0.156307 12 F px 208 -0.141353 8 F pz 236 0.141230 9 F py Vector 60 Occ=2.000000D+00 E=-4.532251D-01 MO Center= 2.0D-01, 3.4D-03, 6.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.201055 4 C s 384 0.183983 14 F px 188 -0.174352 7 C s 414 0.170116 15 F py 388 0.164722 14 F px 443 -0.155833 16 F py 418 0.151536 15 F py 66 -0.143928 3 F py 447 -0.142512 16 F py 380 0.128208 14 F px Vector 61 Occ=2.000000D+00 E=-4.502741D-01 MO Center= -4.3D-01, 1.6D-01, 1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.254688 4 C s 188 -0.158317 7 C s 362 -0.152416 13 C s 414 0.147669 15 F py 444 -0.134941 16 F pz 418 0.132762 15 F py 275 0.129454 10 C s 65 0.126432 3 F px 212 0.124232 8 F pz 384 0.123895 14 F px Vector 62 Occ=2.000000D+00 E=-4.468918D-01 MO Center= -1.3D+00, 1.1D+00, -7.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.219575 3 F pz 8 0.203800 1 F py 71 -0.192391 3 F pz 9 -0.191408 1 F pz 12 0.182438 1 F py 13 -0.166608 1 F pz 63 -0.152025 3 F pz 66 -0.144888 3 F py 4 0.142875 1 F py 5 -0.132723 1 F pz Vector 63 Occ=2.000000D+00 E=-4.302705D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193349 10 C s 7 0.157891 1 F px 239 -0.145881 9 F px 11 0.138224 1 F px 101 -0.138309 4 C s 123 0.138590 5 F px 243 -0.136239 9 F px 444 0.126998 16 F pz 127 0.122022 5 F px 65 0.116781 3 F px Vector 64 Occ=2.000000D+00 E=-3.980431D-01 MO Center= 2.9D-01, 2.3D-01, 4.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172648 10 C pz 328 -0.160471 12 F pz 299 -0.152735 11 F pz 332 -0.152821 12 F pz 303 -0.149743 11 F pz 362 0.134845 13 C s 188 -0.127149 7 C s 357 -0.119098 13 C pz 266 0.117551 10 C pz 65 -0.114672 3 F px Vector 65 Occ=2.000000D+00 E=-3.768467D-01 MO Center= -7.2D-01, 2.3D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190696 4 C s 43 -0.164011 2 C s 181 -0.150520 7 C px 94 0.144008 4 C px 95 -0.138175 4 C py 65 0.123272 3 F px 275 -0.121803 10 C s 99 -0.121056 4 C py 7 0.119163 1 F px 239 0.116195 9 F px Vector 66 Occ=0.000000D+00 E=-1.579466D-02 MO Center= -1.3D+00, 9.2D-01, -9.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.595924 4 C s 43 -2.703551 2 C s 468 1.949498 17 H s 188 -1.855205 7 C s 275 -1.249929 10 C s 102 0.775772 4 C px 189 0.772847 7 C px 362 0.739166 13 C s 45 0.612600 2 C py 467 0.540052 17 H s Vector 67 Occ=0.000000D+00 E=-1.284274D-02 MO Center= -9.9D-02, -2.0D-01, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.045203 2 C s 362 1.870673 13 C s 188 -1.516126 7 C s 101 -1.308898 4 C s 275 -1.012421 10 C s 103 -0.689139 4 C py 278 -0.602129 10 C pz 184 0.503845 7 C s 45 -0.499935 2 C py 365 -0.466195 13 C pz Vector 68 Occ=0.000000D+00 E=-4.244249D-03 MO Center= -2.5D+00, -5.7D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.924125 17 H s 43 -2.560773 2 C s 188 -1.644379 7 C s 101 1.326170 4 C s 44 1.145568 2 C px 362 0.682520 13 C s 39 -0.564188 2 C s 190 -0.556817 7 C py 467 0.521038 17 H s 333 0.409641 12 F s Vector 69 Occ=0.000000D+00 E= 1.168120D-02 MO Center= 4.8D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.063974 10 C s 362 -3.021518 13 C s 43 -2.492926 2 C s 358 -1.501394 13 C s 276 -1.339339 10 C px 188 -1.251366 7 C s 277 -0.823246 10 C py 420 0.780762 15 F s 189 -0.708002 7 C px 468 0.604477 17 H s Vector 70 Occ=0.000000D+00 E= 3.073264D-02 MO Center= -5.2D-01, -6.2D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.703248 4 C s 43 -4.510821 2 C s 103 1.851300 4 C py 102 1.304577 4 C px 45 1.284503 2 C py 44 -1.277252 2 C px 362 -1.245113 13 C s 191 1.201841 7 C pz 275 -0.966691 10 C s 184 -0.677383 7 C s Vector 71 Occ=0.000000D+00 E= 3.692181D-02 MO Center= -9.8D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.927351 4 C s 188 -4.959826 7 C s 43 -2.215671 2 C s 362 1.770599 13 C s 45 1.577524 2 C py 103 1.310122 4 C py 190 -1.249560 7 C py 39 1.203727 2 C s 358 1.040071 13 C s 72 -0.974096 3 F s Vector 72 Occ=0.000000D+00 E= 4.067740D-02 MO Center= 6.5D-01, -8.6D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.291474 13 C s 275 6.749554 10 C s 188 5.044827 7 C s 101 -3.663126 4 C s 365 3.104942 13 C pz 278 2.628486 10 C pz 358 1.631870 13 C s 190 1.566138 7 C py 277 -1.314101 10 C py 276 -1.247820 10 C px Vector 73 Occ=0.000000D+00 E= 5.038752D-02 MO Center= 1.8D-01, -1.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.511024 10 C s 188 -9.138842 7 C s 43 8.857627 2 C s 101 -5.163362 4 C s 362 -3.840273 13 C s 103 -3.514429 4 C py 191 -3.070775 7 C pz 276 -2.400823 10 C px 45 -2.011343 2 C py 468 -1.555973 17 H s Vector 74 Occ=0.000000D+00 E= 5.209892D-02 MO Center= -1.6D-02, 4.8D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.749012 4 C s 275 -5.939977 10 C s 43 -5.229121 2 C s 362 3.312081 13 C s 103 1.913263 4 C py 277 1.565114 10 C py 363 1.483875 13 C px 276 1.465752 10 C px 468 1.370718 17 H s 188 -1.226019 7 C s Vector 75 Occ=0.000000D+00 E= 6.567900D-02 MO Center= 2.7D-01, 2.7D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.202222 10 C s 362 -4.201607 13 C s 276 -2.309461 10 C px 189 -1.549354 7 C px 102 -1.367381 4 C px 45 1.257182 2 C py 365 1.141199 13 C pz 271 -1.044160 10 C s 43 -1.006029 2 C s 46 -0.862226 2 C pz Vector 76 Occ=0.000000D+00 E= 6.852298D-02 MO Center= 4.8D-02, -5.9D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.442724 7 C s 101 -17.824755 4 C s 275 -14.209598 10 C s 43 6.930976 2 C s 102 -4.341409 4 C px 362 4.154808 13 C s 276 3.553839 10 C px 190 3.221212 7 C py 191 3.052190 7 C pz 103 -2.950956 4 C py Vector 77 Occ=0.000000D+00 E= 7.250153D-02 MO Center= -3.9D-01, -5.0D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.271703 4 C s 188 -7.169853 7 C s 275 6.389543 10 C s 362 -4.277346 13 C s 43 -3.807402 2 C s 104 2.948454 4 C pz 191 -2.600769 7 C pz 103 1.786829 4 C py 277 -1.552667 10 C py 102 1.523153 4 C px Vector 78 Occ=0.000000D+00 E= 7.634237D-02 MO Center= -4.1D-01, 3.6D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.854189 4 C s 43 -14.458435 2 C s 188 -7.804745 7 C s 103 4.150907 4 C py 45 3.265172 2 C py 468 3.038607 17 H s 275 2.483899 10 C s 190 -1.805619 7 C py 364 -1.711977 13 C py 97 -1.592393 4 C s Vector 79 Occ=0.000000D+00 E= 9.002295D-02 MO Center= 1.5D-01, -5.5D-01, -3.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.156094 2 C s 275 -1.799753 10 C s 104 1.722473 4 C pz 276 1.706319 10 C px 363 -1.585799 13 C px 102 1.360263 4 C px 190 -1.332792 7 C py 364 1.284590 13 C py 46 -1.207309 2 C pz 191 1.144792 7 C pz Vector 80 Occ=0.000000D+00 E= 9.622768D-02 MO Center= 2.9D-02, -1.0D-01, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.863159 2 C s 188 -3.676006 7 C s 362 3.425937 13 C s 468 -2.854598 17 H s 277 -2.719165 10 C py 101 -2.494857 4 C s 365 -2.000174 13 C pz 275 1.948417 10 C s 184 -1.878388 7 C s 45 -1.724383 2 C py Vector 81 Occ=0.000000D+00 E= 9.889087D-02 MO Center= -3.2D-01, 1.1D-01, 9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.455138 10 C s 43 4.284138 2 C s 362 3.525625 13 C s 277 3.338107 10 C py 191 2.680797 7 C pz 102 2.656023 4 C px 45 -2.458529 2 C py 101 -2.411462 4 C s 189 2.055698 7 C px 104 -1.930960 4 C pz Vector 82 Occ=0.000000D+00 E= 1.036271D-01 MO Center= -5.8D-01, 3.9D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.852164 4 C s 275 -9.261663 10 C s 102 4.928454 4 C px 44 -4.700764 2 C px 468 -3.736751 17 H s 276 3.031752 10 C px 278 2.450848 10 C pz 277 2.414336 10 C py 190 1.430981 7 C py 159 -1.407913 6 F s Vector 83 Occ=0.000000D+00 E= 1.059682D-01 MO Center= -1.2D+00, 1.2D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.270161 4 C s 188 -12.942526 7 C s 43 -10.671449 2 C s 468 4.852092 17 H s 102 4.178414 4 C px 189 3.853047 7 C px 275 -3.009542 10 C s 276 2.042256 10 C px 278 2.022368 10 C pz 362 1.926628 13 C s Vector 84 Occ=0.000000D+00 E= 1.101639D-01 MO Center= -4.7D-01, 7.0D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.851524 10 C s 362 -12.160051 13 C s 188 -6.602570 7 C s 468 -4.278974 17 H s 365 3.958501 13 C pz 104 -3.102857 4 C pz 101 2.333885 4 C s 102 -2.159355 4 C px 271 2.062791 10 C s 44 -2.039144 2 C px Vector 85 Occ=0.000000D+00 E= 1.164024D-01 MO Center= -7.5D-01, 2.6D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.619831 10 C s 43 -2.672760 2 C s 188 -2.540316 7 C s 278 -2.161235 10 C pz 103 -1.922395 4 C py 362 -1.822417 13 C s 277 -1.687883 10 C py 276 -1.576222 10 C px 468 1.351003 17 H s 365 1.341151 13 C pz Vector 86 Occ=0.000000D+00 E= 1.183533D-01 MO Center= -1.2D+00, 6.5D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.570101 4 C s 43 -10.599979 2 C s 45 4.623707 2 C py 468 -4.410710 17 H s 103 4.016963 4 C py 102 -3.876876 4 C px 44 -3.444389 2 C px 362 3.334867 13 C s 46 -2.104591 2 C pz 365 -1.396660 13 C pz Vector 87 Occ=0.000000D+00 E= 1.289610D-01 MO Center= 2.5D-01, 1.1D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.963391 10 C s 188 -21.665516 7 C s 362 -21.710647 13 C s 101 19.502245 4 C s 43 -12.972335 2 C s 191 -7.031510 7 C pz 278 6.562851 10 C pz 365 4.886345 13 C pz 103 4.764053 4 C py 276 -4.747744 10 C px Vector 88 Occ=0.000000D+00 E= 1.409175D-01 MO Center= 5.0D-01, -1.1D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.414587 4 C s 188 -18.972868 7 C s 189 14.423125 7 C px 102 7.100145 4 C px 275 -6.739150 10 C s 276 -4.099138 10 C px 278 3.952925 10 C pz 43 -3.669210 2 C s 103 -3.400192 4 C py 44 -3.092592 2 C px Vector 89 Occ=0.000000D+00 E= 1.501510D-01 MO Center= -8.5D-02, -1.5D-01, -7.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.881070 7 C s 275 -40.156165 10 C s 101 -15.344678 4 C s 278 11.364843 10 C pz 102 -10.035934 4 C px 191 10.033570 7 C pz 43 -9.092962 2 C s 276 8.281185 10 C px 190 6.438750 7 C py 104 -5.416976 4 C pz Vector 90 Occ=0.000000D+00 E= 1.566462D-01 MO Center= 2.8D-01, -3.4D-03, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.327793 13 C s 43 -18.159232 2 C s 278 -12.843635 10 C pz 189 -9.695959 7 C px 275 -9.113605 10 C s 103 8.644081 4 C py 102 -8.047893 4 C px 190 -5.696366 7 C py 365 -5.568994 13 C pz 45 4.756719 2 C py Vector 91 Occ=0.000000D+00 E= 1.597572D-01 MO Center= 6.0D-01, -1.9D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.789531 4 C s 275 -37.399214 10 C s 362 14.879801 13 C s 188 -14.397963 7 C s 189 12.628396 7 C px 102 7.689760 4 C px 277 7.685997 10 C py 191 7.356161 7 C pz 43 -5.207960 2 C s 190 -4.888170 7 C py Vector 92 Occ=0.000000D+00 E= 1.649572D-01 MO Center= 3.6D-01, 1.4D-02, 9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.307427 2 C s 275 -14.628027 10 C s 188 14.021396 7 C s 278 11.370950 10 C pz 362 -11.015506 13 C s 101 -8.782211 4 C s 189 8.500079 7 C px 103 -8.347377 4 C py 191 5.961648 7 C pz 102 5.930158 4 C px Vector 93 Occ=0.000000D+00 E= 1.718111D-01 MO Center= -4.7D-01, -2.5D-01, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -30.792149 7 C s 43 29.747720 2 C s 101 -19.953548 4 C s 362 13.640272 13 C s 103 -11.478933 4 C py 191 -7.197719 7 C pz 45 -6.316042 2 C py 102 4.139696 4 C px 365 -4.082753 13 C pz 278 -4.061018 10 C pz Vector 94 Occ=0.000000D+00 E= 1.812256D-01 MO Center= 2.3D-01, -2.5D-01, 6.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.298137 7 C s 101 17.003668 4 C s 362 13.284201 13 C s 43 -8.449775 2 C s 278 -6.343138 10 C pz 103 4.044635 4 C py 365 -3.296093 13 C pz 190 -3.029791 7 C py 45 1.734652 2 C py 271 -1.560641 10 C s Vector 95 Occ=0.000000D+00 E= 1.861589D-01 MO Center= -5.3D-01, 6.4D-01, -3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.653924 2 C s 362 -12.769828 13 C s 189 9.161119 7 C px 102 8.305815 4 C px 278 7.397645 10 C pz 103 -5.690910 4 C py 188 -5.667634 7 C s 101 5.213219 4 C s 45 -4.157354 2 C py 191 4.049752 7 C pz Vector 96 Occ=0.000000D+00 E= 1.881190D-01 MO Center= 1.2D-03, -6.3D-02, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.162668 10 C s 362 -29.973980 13 C s 188 -28.016007 7 C s 101 26.121997 4 C s 276 -7.615064 10 C px 365 7.458309 13 C pz 43 -7.050674 2 C s 102 5.311113 4 C px 278 4.691057 10 C pz 44 -3.492716 2 C px Vector 97 Occ=0.000000D+00 E= 1.998926D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.853645 4 C s 43 -29.707217 2 C s 188 -23.266383 7 C s 362 10.318694 13 C s 103 8.713799 4 C py 275 -8.692072 10 C s 45 6.404544 2 C py 102 5.680682 4 C px 278 -4.852394 10 C pz 97 -3.625046 4 C s Vector 98 Occ=0.000000D+00 E= 2.088519D-01 MO Center= -7.2D-01, 1.9D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.109849 4 C s 188 -14.058436 7 C s 43 -12.718508 2 C s 102 5.503929 4 C px 189 5.483672 7 C px 468 4.429874 17 H s 362 -4.387036 13 C s 39 -4.309903 2 C s 467 3.240805 17 H s 184 -2.849737 7 C s Vector 99 Occ=0.000000D+00 E= 2.164847D-01 MO Center= 6.0D-01, -2.7D-01, 4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.188101 10 C s 362 -19.277866 13 C s 188 -15.925984 7 C s 43 14.567459 2 C s 101 -9.267536 4 C s 103 -5.891610 4 C py 276 -4.985129 10 C px 278 4.431979 10 C pz 365 4.193513 13 C pz 277 -3.422328 10 C py Vector 100 Occ=0.000000D+00 E= 2.210301D-01 MO Center= -4.4D-01, 5.1D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.793934 4 C s 188 -7.898501 7 C s 275 6.635146 10 C s 362 -3.858567 13 C s 271 -2.874682 10 C s 102 2.727433 4 C px 189 2.627884 7 C px 72 -1.525606 3 F s 39 1.421932 2 C s 159 -1.420290 6 F s Vector 101 Occ=0.000000D+00 E= 2.310143D-01 MO Center= 5.3D-01, -6.0D-02, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.333484 7 C s 275 -25.043960 10 C s 101 -16.867995 4 C s 43 6.956328 2 C s 191 6.346176 7 C pz 278 4.507283 10 C pz 271 -3.439618 10 C s 190 3.385462 7 C py 277 3.338573 10 C py 362 3.248222 13 C s Vector 102 Occ=0.000000D+00 E= 2.337316D-01 MO Center= -2.7D-01, 5.0D-02, 2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.450131 4 C s 188 -21.568763 7 C s 43 -14.935228 2 C s 189 5.226497 7 C px 102 4.900348 4 C px 275 4.342433 10 C s 45 3.433551 2 C py 184 2.844638 7 C s 103 2.732679 4 C py 358 2.612212 13 C s Vector 103 Occ=0.000000D+00 E= 2.393876D-01 MO Center= -4.4D-01, 4.9D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.134039 7 C s 275 11.995613 10 C s 362 -9.255110 13 C s 101 -8.369014 4 C s 97 -6.688204 4 C s 43 -5.692904 2 C s 189 -5.712795 7 C px 39 5.213949 2 C s 102 -3.665483 4 C px 365 2.568371 13 C pz Vector 104 Occ=0.000000D+00 E= 2.453716D-01 MO Center= 3.2D-01, -3.3D-02, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.839153 10 C s 362 -12.340476 13 C s 358 9.329638 13 C s 188 8.784935 7 C s 43 -4.946101 2 C s 365 3.720349 13 C pz 278 3.668892 10 C pz 449 -3.050641 16 F s 276 -2.887453 10 C px 420 -2.786225 15 F s Vector 105 Occ=0.000000D+00 E= 2.492665D-01 MO Center= -1.3D-01, 4.9D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.056692 4 C s 275 -15.773652 10 C s 43 -11.252139 2 C s 189 6.159209 7 C px 191 4.299243 7 C pz 277 3.942832 10 C py 102 3.489061 4 C px 103 3.414259 4 C py 358 -3.308364 13 C s 97 -2.794863 4 C s Vector 106 Occ=0.000000D+00 E= 2.512291D-01 MO Center= 2.3D-02, -2.5D-02, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.297859 10 C s 101 -10.968991 4 C s 43 9.677413 2 C s 188 -8.325739 7 C s 276 -2.803948 10 C px 103 -2.753902 4 C py 97 2.519580 4 C s 45 -2.293869 2 C py 278 -2.202154 10 C pz 358 -2.074121 13 C s Vector 107 Occ=0.000000D+00 E= 2.638124D-01 MO Center= -6.0D-02, -3.6D-01, 9.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.535112 4 C s 188 -11.869531 7 C s 43 -10.044703 2 C s 358 6.544469 13 C s 184 -4.243537 7 C s 189 3.884618 7 C px 102 3.775900 4 C px 97 -2.695132 4 C s 246 2.103449 9 F s 103 1.990435 4 C py Vector 108 Occ=0.000000D+00 E= 2.706018D-01 MO Center= 5.5D-01, -4.8D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.334676 4 C s 188 -17.008630 7 C s 275 15.636269 10 C s 43 -14.440669 2 C s 362 -10.039476 13 C s 184 7.139326 7 C s 189 3.559957 7 C px 103 3.497398 4 C py 102 3.441447 4 C px 217 -3.429553 8 F s Vector 109 Occ=0.000000D+00 E= 2.742902D-01 MO Center= 6.5D-01, 6.9D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.460188 7 C s 275 -14.853959 10 C s 101 -10.653946 4 C s 271 6.711126 10 C s 362 5.660966 13 C s 43 5.462631 2 C s 276 3.433276 10 C px 39 -3.257252 2 C s 97 -2.552334 4 C s 304 -2.470861 11 F s Vector 110 Occ=0.000000D+00 E= 2.803132D-01 MO Center= -6.9D-02, -5.2D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.905792 10 C s 362 -17.088751 13 C s 101 -16.546948 4 C s 189 -5.940211 7 C px 191 -5.065478 7 C pz 365 4.984505 13 C pz 43 4.649454 2 C s 276 -4.441015 10 C px 277 -4.093443 10 C py 102 -3.706335 4 C px Vector 111 Occ=0.000000D+00 E= 2.922751D-01 MO Center= 4.1D-02, 3.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.331530 7 C s 101 22.187570 4 C s 275 -10.157222 10 C s 189 8.561162 7 C px 39 -8.215024 2 C s 102 6.867301 4 C px 468 4.905192 17 H s 271 -4.842566 10 C s 44 4.373475 2 C px 304 3.531163 11 F s Vector 112 Occ=0.000000D+00 E= 3.023784D-01 MO Center= -4.2D-01, -3.3D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.159748 7 C s 275 -16.294757 10 C s 101 -15.168322 4 C s 191 5.453514 7 C pz 102 -4.633932 4 C px 278 4.422824 10 C pz 276 4.164295 10 C px 190 3.691400 7 C py 362 -3.241713 13 C s 97 3.151739 4 C s Vector 113 Occ=0.000000D+00 E= 3.097100D-01 MO Center= 1.7D-01, -3.9D-01, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.769021 7 C s 275 -18.154093 10 C s 101 14.140557 4 C s 43 -9.358312 2 C s 191 6.683112 7 C pz 97 6.188526 4 C s 278 5.115841 10 C pz 362 -4.583251 13 C s 103 3.715020 4 C py 159 -3.593343 6 F s Vector 114 Occ=0.000000D+00 E= 3.138646D-01 MO Center= 3.6D-02, -4.2D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.705560 7 C s 275 -10.508768 10 C s 191 3.446953 7 C pz 43 -3.168207 2 C s 184 3.061263 7 C s 190 2.999295 7 C py 358 -2.777625 13 C s 276 2.470742 10 C px 103 2.228997 4 C py 246 -2.214639 9 F s Vector 115 Occ=0.000000D+00 E= 3.174180D-01 MO Center= 2.7D-01, 3.8D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.978025 10 C s 101 -5.012252 4 C s 184 3.435996 7 C s 276 -3.161786 10 C px 39 -2.821659 2 C s 358 2.762941 13 C s 102 -2.229205 4 C px 104 -2.238728 4 C pz 362 -2.196616 13 C s 72 1.982119 3 F s Vector 116 Occ=0.000000D+00 E= 3.213565D-01 MO Center= 8.0D-01, 2.6D-01, 7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.138900 10 C s 101 -8.538060 4 C s 188 4.481431 7 C s 362 -4.277583 13 C s 276 -3.931273 10 C px 184 -3.350740 7 C s 189 -3.139636 7 C px 391 -2.695992 14 F s 271 2.350517 10 C s 39 -2.264570 2 C s Vector 117 Occ=0.000000D+00 E= 3.270010D-01 MO Center= 5.5D-01, 3.2D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.054580 10 C s 358 -3.281103 13 C s 44 2.762753 2 C px 468 2.092049 17 H s 39 -1.933888 2 C s 188 -1.934101 7 C s 184 -1.848176 7 C s 190 -1.757042 7 C py 97 1.713135 4 C s 103 1.702117 4 C py Vector 118 Occ=0.000000D+00 E= 3.302443D-01 MO Center= 3.0D-01, -4.7D-01, 8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.294584 4 C s 188 4.371586 7 C s 362 -4.202668 13 C s 43 -3.927424 2 C s 278 3.008774 10 C pz 275 -2.771849 10 C s 102 2.489997 4 C px 39 -1.693890 2 C s 358 1.675914 13 C s 97 -1.629921 4 C s Vector 119 Occ=0.000000D+00 E= 3.349263D-01 MO Center= 4.9D-01, 2.0D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.158193 4 C s 362 -9.083945 13 C s 278 6.792891 10 C pz 102 3.952417 4 C px 43 -3.464223 2 C s 189 3.373301 7 C px 97 3.314812 4 C s 271 -2.447308 10 C s 159 -2.351443 6 F s 190 2.325056 7 C py Vector 120 Occ=0.000000D+00 E= 3.398460D-01 MO Center= -2.6D-01, -1.7D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.255126 10 C s 362 -14.041728 13 C s 101 -5.657647 4 C s 188 5.602565 7 C s 102 -3.956223 4 C px 278 3.491313 10 C pz 277 -3.268056 10 C py 365 2.845587 13 C pz 276 -2.386825 10 C px 304 -2.294492 11 F s Vector 121 Occ=0.000000D+00 E= 3.516759D-01 MO Center= -6.1D-01, -5.0D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.902677 2 C s 101 -10.877816 4 C s 275 -4.845980 10 C s 103 -3.614119 4 C py 102 3.378501 4 C px 188 3.028109 7 C s 39 2.881501 2 C s 45 -2.445213 2 C py 104 2.285716 4 C pz 276 1.972624 10 C px Vector 122 Occ=0.000000D+00 E= 3.540786D-01 MO Center= -1.7D-01, 4.8D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.352317 13 C s 97 3.281791 4 C s 278 -2.516253 10 C pz 44 -2.474110 2 C px 14 2.409915 1 F s 468 -2.002962 17 H s 101 -1.780614 4 C s 104 -1.661851 4 C pz 191 1.588312 7 C pz 449 -1.462600 16 F s Vector 123 Occ=0.000000D+00 E= 3.554804D-01 MO Center= -3.3D-01, 7.2D-01, -7.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.413766 2 C s 271 3.333766 10 C s 101 -3.302191 4 C s 102 -3.182438 4 C px 72 -2.149753 3 F s 190 1.892875 7 C py 217 1.882199 8 F s 188 1.691328 7 C s 191 -1.697532 7 C pz 275 -1.594899 10 C s Vector 124 Occ=0.000000D+00 E= 3.623923D-01 MO Center= 7.5D-02, -4.3D-01, -7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.433116 7 C pz 189 4.330047 7 C px 43 3.806666 2 C s 101 -3.410861 4 C s 104 -2.438904 4 C pz 130 2.224339 5 F s 103 -2.160008 4 C py 333 -2.059742 12 F s 362 -2.016059 13 C s 276 -1.669301 10 C px Vector 125 Occ=0.000000D+00 E= 3.671939D-01 MO Center= -1.9D-02, -5.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.129053 10 C s 101 6.316711 4 C s 188 -6.248554 7 C s 43 -3.952462 2 C s 190 -3.719855 7 C py 102 -3.594153 4 C px 278 3.463755 10 C pz 362 -3.409514 13 C s 103 2.748847 4 C py 39 2.647149 2 C s Vector 126 Occ=0.000000D+00 E= 3.723092D-01 MO Center= 8.2D-02, 5.6D-02, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.028303 4 C s 43 9.482472 2 C s 97 -5.166992 4 C s 103 -4.885562 4 C py 277 -4.689302 10 C py 39 4.523782 2 C s 278 -3.616191 10 C pz 364 3.241073 13 C py 190 3.049868 7 C py 358 -2.616182 13 C s Vector 127 Occ=0.000000D+00 E= 3.735989D-01 MO Center= -1.1D+00, 6.9D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.042789 2 C s 362 -8.861942 13 C s 275 5.616530 10 C s 468 -4.698461 17 H s 97 2.791893 4 C s 365 2.638938 13 C pz 101 -2.600862 4 C s 184 -2.334315 7 C s 14 -2.248533 1 F s 44 -2.252341 2 C px Vector 128 Occ=0.000000D+00 E= 3.842278D-01 MO Center= -4.9D-02, 1.7D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.144295 10 C s 362 -7.550382 13 C s 43 -6.031585 2 C s 276 -5.897763 10 C px 104 5.591744 4 C pz 101 5.434773 4 C s 184 -4.361677 7 C s 188 -3.945300 7 C s 191 -3.552682 7 C pz 271 2.851386 10 C s Vector 129 Occ=0.000000D+00 E= 3.869994D-01 MO Center= -7.2D-02, 1.9D-01, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.816742 2 C s 189 6.230628 7 C px 101 -5.926750 4 C s 278 4.926001 10 C pz 103 -4.537922 4 C py 104 -4.555979 4 C pz 188 4.361842 7 C s 362 -4.239045 13 C s 39 4.160322 2 C s 190 3.453645 7 C py Vector 130 Occ=0.000000D+00 E= 3.931856D-01 MO Center= -4.3D-01, 4.8D-01, -5.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.300132 4 C s 43 -20.009514 2 C s 275 -9.209908 10 C s 362 -4.662708 13 C s 188 3.830852 7 C s 420 3.594750 15 F s 189 3.544164 7 C px 45 3.319064 2 C py 191 3.316697 7 C pz 39 3.241260 2 C s Vector 131 Occ=0.000000D+00 E= 4.056888D-01 MO Center= 1.2D-01, -4.5D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.404102 7 C s 43 -17.195813 2 C s 189 -10.709852 7 C px 362 -9.688906 13 C s 101 -8.197056 4 C s 103 8.101255 4 C py 102 -7.415576 4 C px 191 3.359735 7 C pz 365 3.313271 13 C pz 97 3.272986 4 C s Vector 132 Occ=0.000000D+00 E= 4.082202D-01 MO Center= 8.5D-04, -3.2D-02, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.426141 7 C s 275 -23.039590 10 C s 278 12.164559 10 C pz 190 8.422697 7 C py 189 7.693620 7 C px 191 7.044116 7 C pz 362 -5.784308 13 C s 104 -4.139697 4 C pz 103 -3.424432 4 C py 246 -3.011689 9 F s Vector 133 Occ=0.000000D+00 E= 4.140642D-01 MO Center= -4.5D-02, 2.2D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.127336 7 C s 275 -30.732722 10 C s 101 -16.647421 4 C s 43 13.751214 2 C s 362 12.556707 13 C s 191 7.423584 7 C pz 276 4.214082 10 C px 72 -3.794001 3 F s 271 -3.462757 10 C s 277 3.334942 10 C py Vector 134 Occ=0.000000D+00 E= 4.169874D-01 MO Center= 2.4D-01, 1.4D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.768081 4 C s 188 -34.073708 7 C s 43 -16.831045 2 C s 362 11.543285 13 C s 275 -9.886712 10 C s 189 9.014243 7 C px 102 6.923775 4 C px 103 5.819439 4 C py 278 -5.617781 10 C pz 277 4.475075 10 C py Vector 135 Occ=0.000000D+00 E= 4.236510D-01 MO Center= 2.9D-01, -4.7D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.539268 7 C s 101 -21.020658 4 C s 275 -10.774488 10 C s 43 8.857339 2 C s 271 6.439773 10 C s 190 5.702284 7 C py 103 -4.907532 4 C py 304 -4.241052 11 F s 184 -3.728377 7 C s 97 -3.000470 4 C s Vector 136 Occ=0.000000D+00 E= 4.282753D-01 MO Center= 3.9D-01, -1.3D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.960607 7 C s 101 -24.869309 4 C s 275 -22.165220 10 C s 276 5.842116 10 C px 43 5.406067 2 C s 278 5.393026 10 C pz 102 -5.244711 4 C px 358 -4.500250 13 C s 97 4.314468 4 C s 449 3.985374 16 F s Vector 137 Occ=0.000000D+00 E= 4.415625D-01 MO Center= 3.2D-01, -1.0D-01, 5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.542206 10 C s 188 -41.339019 7 C s 362 -33.193374 13 C s 43 19.976212 2 C s 103 -9.514663 4 C py 102 9.285728 4 C px 276 -8.621472 10 C px 365 7.298388 13 C pz 189 6.730865 7 C px 278 6.600885 10 C pz Vector 138 Occ=0.000000D+00 E= 4.429524D-01 MO Center= -3.8D-01, -6.2D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.649349 4 C s 188 -33.672858 7 C s 362 -14.521125 13 C s 275 10.844839 10 C s 189 9.120796 7 C px 102 8.756159 4 C px 184 6.905597 7 C s 97 -5.959474 4 C s 278 4.637994 10 C pz 365 3.905004 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524139D-01 MO Center= 2.1D-01, 7.9D-02, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 48.441672 10 C s 188 -24.726642 7 C s 362 -22.357826 13 C s 43 12.135269 2 C s 101 -12.193849 4 C s 191 -7.356018 7 C pz 276 -5.774446 10 C px 365 5.035776 13 C pz 277 -4.868302 10 C py 103 -4.238808 4 C py Vector 140 Occ=0.000000D+00 E= 4.609959D-01 MO Center= 4.7D-01, 1.4D-01, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 56.661650 10 C s 188 -35.277295 7 C s 43 -13.807033 2 C s 191 -12.240194 7 C pz 189 -10.586601 7 C px 278 -8.456790 10 C pz 276 -8.079196 10 C px 362 -6.168293 13 C s 277 -6.007359 10 C py 102 -5.169199 4 C px Vector 141 Occ=0.000000D+00 E= 4.663844D-01 MO Center= -7.3D-02, -1.2D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 37.719015 10 C s 188 -24.386202 7 C s 101 24.226722 4 C s 362 -18.097061 13 C s 43 -10.155078 2 C s 184 -9.907152 7 C s 276 -6.076398 10 C px 333 -4.418851 12 F s 102 4.332364 4 C px 365 4.184013 13 C pz Vector 142 Occ=0.000000D+00 E= 4.807749D-01 MO Center= -2.5D-01, -1.6D-01, -9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.078348 7 C s 101 -24.543100 4 C s 275 12.347633 10 C s 97 -11.334318 4 C s 184 10.905587 7 C s 362 -8.782645 13 C s 102 -7.478642 4 C px 189 -6.752952 7 C px 246 -6.533944 9 F s 159 4.944906 6 F s Vector 143 Occ=0.000000D+00 E= 4.871922D-01 MO Center= 5.6D-01, -1.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.563322 4 C s 188 -22.835907 7 C s 362 22.076508 13 C s 275 -17.551385 10 C s 43 -11.687522 2 C s 278 -8.962309 10 C pz 184 -6.870569 7 C s 190 -5.839543 7 C py 97 5.025041 4 C s 217 5.038767 8 F s Vector 144 Occ=0.000000D+00 E= 5.008399D-01 MO Center= -2.9D-01, 1.5D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.176225 4 C s 43 -34.704043 2 C s 275 19.500295 10 C s 362 -18.558837 13 C s 103 9.646967 4 C py 184 -8.945741 7 C s 39 -8.770371 2 C s 188 -7.140673 7 C s 45 6.816540 2 C py 130 -5.663457 5 F s Vector 145 Occ=0.000000D+00 E= 5.068163D-01 MO Center= -3.5D-01, 3.9D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.030338 10 C s 188 -16.511329 7 C s 101 16.179464 4 C s 362 -14.286875 13 C s 97 9.086889 4 C s 333 -6.829064 12 F s 43 -6.330458 2 C s 130 -5.755270 5 F s 276 -5.303572 10 C px 277 -4.509851 10 C py Vector 146 Occ=0.000000D+00 E= 5.212110D-01 MO Center= 3.4D-01, -1.2D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 49.253023 7 C s 362 -19.160018 13 C s 101 -16.916093 4 C s 271 -16.883465 10 C s 278 7.281795 10 C pz 217 -6.813096 8 F s 97 -6.714403 4 C s 189 -6.490397 7 C px 190 6.366285 7 C py 102 -6.332457 4 C px Vector 147 Occ=0.000000D+00 E= 5.301146D-01 MO Center= 1.3D-01, 5.2D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.025626 4 C s 271 15.937675 10 C s 184 -9.962111 7 C s 275 -8.711621 10 C s 43 -7.737000 2 C s 358 -5.963704 13 C s 39 -5.886896 2 C s 333 -4.615500 12 F s 103 4.550033 4 C py 130 -4.014164 5 F s Vector 148 Occ=0.000000D+00 E= 5.499736D-01 MO Center= -1.1D+00, 2.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.105929 4 C s 43 -34.516164 2 C s 275 -18.438209 10 C s 358 12.271459 13 C s 39 -10.191060 2 C s 103 9.689601 4 C py 45 6.586397 2 C py 189 6.176942 7 C px 188 -5.764984 7 C s 191 5.282297 7 C pz Vector 149 Occ=0.000000D+00 E= 5.632769D-01 MO Center= -7.1D-01, 4.8D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.897105 7 C s 358 -8.680776 13 C s 101 8.347528 4 C s 97 7.244303 4 C s 274 6.354727 10 C pz 43 -5.277294 2 C s 39 -5.040565 2 C s 42 3.775968 2 C pz 275 -3.143198 10 C s 361 2.944120 13 C pz Vector 150 Occ=0.000000D+00 E= 5.694078D-01 MO Center= -7.3D-01, 5.1D-01, -3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.369736 10 C s 188 -11.809068 7 C s 358 -10.463668 13 C s 362 -9.505925 13 C s 97 5.914703 4 C s 101 5.732645 4 C s 449 4.301479 16 F s 39 3.799671 2 C s 467 3.723216 17 H s 271 3.421685 10 C s Vector 151 Occ=0.000000D+00 E= 5.896672D-01 MO Center= -1.2D+00, 1.6D-01, -7.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.750143 4 C s 43 -12.087281 2 C s 39 8.404822 2 C s 97 -6.069757 4 C s 358 -4.984002 13 C s 188 -4.659621 7 C s 98 3.842104 4 C px 14 -3.635743 1 F s 275 -3.639557 10 C s 102 3.431615 4 C px Vector 152 Occ=0.000000D+00 E= 6.125192D-01 MO Center= -9.8D-01, 6.3D-01, -8.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.120558 7 C s 184 -16.215314 7 C s 362 -10.059406 13 C s 275 9.248738 10 C s 39 -8.476410 2 C s 43 -7.306736 2 C s 271 6.383622 10 C s 98 5.593711 4 C px 101 -5.110790 4 C s 41 -4.897638 2 C py Vector 153 Occ=0.000000D+00 E= 6.268502D-01 MO Center= -2.8D-02, -1.6D-01, 4.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.594349 4 C s 358 -9.898940 13 C s 271 -9.833058 10 C s 275 -8.604678 10 C s 43 7.450293 2 C s 391 5.295741 14 F s 39 4.754495 2 C s 93 -4.777083 4 C s 189 4.360351 7 C px 185 3.956804 7 C px Vector 154 Occ=0.000000D+00 E= 6.310006D-01 MO Center= -3.8D-01, 2.7D-01, 3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.625133 7 C s 271 -15.186134 10 C s 275 -14.149858 10 C s 184 13.085905 7 C s 97 -9.940347 4 C s 101 -6.696192 4 C s 449 5.108794 16 F s 358 -4.664614 13 C s 14 4.369470 1 F s 361 -4.296269 13 C pz Vector 155 Occ=0.000000D+00 E= 6.408441D-01 MO Center= 2.9D-01, -4.8D-01, 1.0D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.523359 13 C s 39 8.530944 2 C s 101 -6.075056 4 C s 354 -5.195985 13 C s 420 -4.846358 15 F s 99 -4.176237 4 C py 43 3.778398 2 C s 97 3.728128 4 C s 275 3.584588 10 C s 41 -3.191060 2 C py Vector 156 Occ=0.000000D+00 E= 6.480162D-01 MO Center= 3.8D-01, -5.9D-02, 1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.968597 13 C s 101 -11.600777 4 C s 97 11.346600 4 C s 275 10.405285 10 C s 184 -9.674399 7 C s 274 -6.372165 10 C pz 271 -6.125400 10 C s 362 -5.947192 13 C s 185 -5.611793 7 C px 188 5.459556 7 C s Vector 157 Occ=0.000000D+00 E= 6.577265D-01 MO Center= 4.0D-02, -3.7D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.393125 7 C s 188 7.608465 7 C s 189 -4.111506 7 C px 130 -3.994519 5 F s 362 -3.908196 13 C s 275 3.879633 10 C s 72 3.749672 3 F s 180 -3.752459 7 C s 246 -3.738282 9 F s 358 3.663323 13 C s Vector 158 Occ=0.000000D+00 E= 6.717958D-01 MO Center= 4.0D-01, -2.5D-01, -1.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.083240 7 C s 188 -14.388881 7 C s 275 13.747696 10 C s 101 13.102335 4 C s 358 11.177887 13 C s 271 -9.665819 10 C s 43 -7.864646 2 C s 362 -6.386759 13 C s 39 -6.191678 2 C s 246 -5.933172 9 F s Vector 159 Occ=0.000000D+00 E= 6.761443D-01 MO Center= -3.1D-01, 4.2D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.157696 10 C s 39 14.737354 2 C s 97 -10.523710 4 C s 101 -9.253432 4 C s 14 -5.824484 1 F s 159 4.898961 6 F s 43 4.798981 2 C s 304 -4.487074 11 F s 267 -4.407974 10 C s 275 4.386474 10 C s Vector 160 Occ=0.000000D+00 E= 6.887556D-01 MO Center= -2.4D-01, 4.3D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.582589 2 C s 101 14.735309 4 C s 358 14.130650 13 C s 275 13.806643 10 C s 362 -9.132681 13 C s 184 7.990400 7 C s 43 -7.532738 2 C s 271 -7.333604 10 C s 72 -6.831925 3 F s 97 -6.484195 4 C s Vector 161 Occ=0.000000D+00 E= 6.965767D-01 MO Center= 1.6D-01, -2.4D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.777724 7 C s 97 21.929583 4 C s 271 20.904421 10 C s 184 -11.414723 7 C s 101 -9.400628 4 C s 362 -9.158903 13 C s 358 -8.455081 13 C s 304 -8.185996 11 F s 39 -7.983604 2 C s 333 -7.845455 12 F s Vector 162 Occ=0.000000D+00 E= 7.129842D-01 MO Center= -1.5D-01, 1.2D-01, 9.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.244089 4 C s 358 -18.788474 13 C s 43 -12.082971 2 C s 271 11.884577 10 C s 275 -10.523743 10 C s 159 -5.916526 6 F s 97 5.803834 4 C s 420 5.512861 15 F s 103 5.179353 4 C py 354 4.468373 13 C s Vector 163 Occ=0.000000D+00 E= 7.294811D-01 MO Center= 2.9D-01, -1.1D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.670598 10 C s 97 14.782280 4 C s 271 -14.393453 10 C s 362 -10.029316 13 C s 188 -9.627133 7 C s 39 -7.072183 2 C s 333 5.914775 12 F s 184 4.671205 7 C s 217 -4.358014 8 F s 130 -3.894479 5 F s Vector 164 Occ=0.000000D+00 E= 7.522168D-01 MO Center= 4.1D-01, -2.1D-01, 7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.465620 7 C s 275 -22.317347 10 C s 101 -13.125415 4 C s 39 10.436909 2 C s 43 7.798360 2 C s 184 -7.728929 7 C s 271 -6.509032 10 C s 97 6.435287 4 C s 360 5.574547 13 C py 391 5.165967 14 F s Vector 165 Occ=0.000000D+00 E= 7.694594D-01 MO Center= -1.8D-01, -1.7D-01, 2.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.676148 7 C s 39 -15.912035 2 C s 101 15.496975 4 C s 275 14.203449 10 C s 188 -13.225499 7 C s 358 -12.048423 13 C s 43 -7.865131 2 C s 362 -5.908394 13 C s 217 -5.441180 8 F s 180 -5.283146 7 C s Vector 166 Occ=0.000000D+00 E= 7.849012D-01 MO Center= -1.0D+00, 6.6D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -13.632007 13 C s 39 12.583747 2 C s 275 9.020807 10 C s 188 -8.311592 7 C s 184 -7.576237 7 C s 271 6.955218 10 C s 14 -6.262079 1 F s 97 -5.225769 4 C s 362 -4.776332 13 C s 130 4.017639 5 F s Vector 167 Occ=0.000000D+00 E= 7.976735D-01 MO Center= -2.3D-01, 1.0D-01, -7.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.771196 4 C s 271 -23.448686 10 C s 358 21.060376 13 C s 39 -19.548074 2 C s 275 7.420741 10 C s 93 -5.512425 4 C s 267 5.112841 10 C s 99 4.681908 4 C py 184 -4.635720 7 C s 185 4.225183 7 C px Vector 168 Occ=0.000000D+00 E= 8.073919D-01 MO Center= 5.7D-01, 1.8D-02, 5.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.236252 2 C s 275 5.399377 10 C s 449 4.638666 16 F s 184 4.613726 7 C s 14 -4.351795 1 F s 358 -4.049069 13 C s 359 4.036932 13 C px 35 -3.821780 2 C s 186 -3.786481 7 C py 362 -3.623772 13 C s Vector 169 Occ=0.000000D+00 E= 8.218845D-01 MO Center= -1.2D-01, -3.4D-01, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.568238 7 C s 271 -16.142308 10 C s 97 -11.649118 4 C s 101 -10.997298 4 C s 43 9.136645 2 C s 39 -7.194488 2 C s 180 -5.741735 7 C s 187 5.188102 7 C pz 159 4.802843 6 F s 274 4.360180 10 C pz Vector 170 Occ=0.000000D+00 E= 8.901391D-01 MO Center= -3.3D-01, 1.3D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.798775 4 C s 275 -5.696799 10 C s 188 -4.575131 7 C s 185 -3.926937 7 C px 130 -3.384848 5 F s 189 3.257206 7 C px 102 2.999581 4 C px 98 -2.925616 4 C px 333 2.814246 12 F s 273 -2.485681 10 C py Vector 171 Occ=0.000000D+00 E= 9.207163D-01 MO Center= -3.0D-01, 1.1D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -12.073415 10 C s 97 11.156401 4 C s 186 7.552478 7 C py 39 -6.036758 2 C s 100 5.665794 4 C pz 358 5.102639 13 C s 130 -4.796984 5 F s 246 -4.707843 9 F s 273 -4.533963 10 C py 217 4.081908 8 F s Vector 172 Occ=0.000000D+00 E= 9.739196D-01 MO Center= -6.4D-01, 3.4D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.377654 2 C s 271 8.085912 10 C s 40 4.632665 2 C px 333 -3.787807 12 F s 101 3.747916 4 C s 275 3.653964 10 C s 184 -3.419002 7 C s 98 -3.292179 4 C px 273 3.261715 10 C py 358 -3.063473 13 C s Vector 173 Occ=0.000000D+00 E= 9.814659D-01 MO Center= -4.9D-01, 2.4D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.882540 13 C s 275 5.637169 10 C s 188 -5.135711 7 C s 362 -3.964055 13 C s 271 -3.912433 10 C s 100 3.042056 4 C pz 304 3.006077 11 F s 187 -2.718709 7 C pz 360 -2.398613 13 C py 391 -2.093985 14 F s Vector 174 Occ=0.000000D+00 E= 9.960501D-01 MO Center= -8.0D-01, 2.8D-01, -6.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.637509 10 C s 362 -5.382093 13 C s 188 -4.609106 7 C s 101 4.195969 4 C s 100 4.060390 4 C pz 159 3.723689 6 F s 186 -3.527040 7 C py 187 -2.339959 7 C pz 42 -2.231126 2 C pz 97 2.097046 4 C s Vector 175 Occ=0.000000D+00 E= 1.023344D+00 MO Center= -1.5D-01, -3.3D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.826856 2 C s 97 -8.772671 4 C s 358 -7.636617 13 C s 362 -5.737397 13 C s 188 4.929861 7 C s 275 4.653710 10 C s 184 4.547451 7 C s 271 4.405292 10 C s 99 -3.962741 4 C py 272 -3.850573 10 C px Vector 176 Occ=0.000000D+00 E= 1.028774D+00 MO Center= -1.4D-01, 1.9D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.589719 7 C s 184 5.979276 7 C s 101 -5.480187 4 C s 272 5.270267 10 C px 362 -4.153576 13 C s 185 -3.517963 7 C px 189 -3.251476 7 C px 304 -2.854068 11 F s 359 -2.571130 13 C px 42 2.517043 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059625D+00 MO Center= 3.4D-02, -2.2D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.272463 2 C s 101 -6.670527 4 C s 185 -4.763672 7 C px 360 3.827353 13 C py 186 -3.742482 7 C py 97 -3.555117 4 C s 246 3.563225 9 F s 274 -3.468909 10 C pz 420 -3.354284 15 F s 98 -2.983810 4 C px Vector 178 Occ=0.000000D+00 E= 1.080655D+00 MO Center= -8.1D-01, 3.8D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.226807 4 C s 188 -11.187161 7 C s 184 -6.709943 7 C s 97 5.110463 4 C s 43 -4.651544 2 C s 100 4.490403 4 C pz 39 -4.063381 2 C s 273 4.028772 10 C py 362 3.409709 13 C s 42 -3.249629 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113052D+00 MO Center= -5.0D-01, 1.1D-01, -4.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.027447 7 C s 271 -8.261625 10 C s 275 -6.247674 10 C s 188 4.674997 7 C s 358 4.687938 13 C s 359 -3.752904 13 C px 449 -3.747447 16 F s 272 3.713499 10 C px 100 3.360240 4 C pz 97 -2.878273 4 C s Vector 180 Occ=0.000000D+00 E= 1.134683D+00 MO Center= 5.9D-02, 7.3D-02, 8.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.715392 4 C s 97 8.766974 4 C s 275 -8.531988 10 C s 271 -6.815660 10 C s 39 -5.893945 2 C s 43 -5.760317 2 C s 186 -4.516655 7 C py 99 4.301895 4 C py 217 -3.553573 8 F s 360 3.362563 13 C py Vector 181 Occ=0.000000D+00 E= 1.146041D+00 MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.387991 7 C pz 275 -4.017430 10 C s 42 -3.625744 2 C pz 72 -3.098406 3 F s 246 3.049723 9 F s 101 2.907972 4 C s 362 2.584148 13 C s 188 -2.469851 7 C s 360 -2.460294 13 C py 272 2.170462 10 C px Vector 182 Occ=0.000000D+00 E= 1.178749D+00 MO Center= -8.0D-01, 3.7D-01, -3.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.110539 7 C s 271 -7.405373 10 C s 358 4.785061 13 C s 14 3.662059 1 F s 272 3.411056 10 C px 361 -3.110711 13 C pz 275 -2.994769 10 C s 42 -2.865524 2 C pz 184 2.515771 7 C s 185 -2.281307 7 C px Vector 183 Occ=0.000000D+00 E= 1.189620D+00 MO Center= -4.3D-01, 2.4D-01, 9.7D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.464581 10 C s 101 10.227995 4 C s 188 -9.821738 7 C s 184 -7.542816 7 C s 358 -5.925876 13 C s 361 4.385506 13 C pz 275 4.092321 10 C s 43 -3.972144 2 C s 97 3.547444 4 C s 42 -3.459765 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205403D+00 MO Center= -3.7D-01, 1.8D-01, -4.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.490297 7 C s 271 -5.285122 10 C s 97 -4.591878 4 C s 39 4.253503 2 C s 188 4.098845 7 C s 41 -3.514966 2 C py 358 3.105011 13 C s 187 2.833739 7 C pz 99 -2.288146 4 C py 43 -2.161478 2 C s Vector 185 Occ=0.000000D+00 E= 1.217174D+00 MO Center= -5.6D-01, 3.0D-01, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.394377 10 C s 41 5.338496 2 C py 39 -4.419101 2 C s 98 -4.202393 4 C px 184 3.622943 7 C s 99 2.374740 4 C py 275 2.327887 10 C s 10 -2.295568 1 F s 186 2.303173 7 C py 359 2.225863 13 C px Vector 186 Occ=0.000000D+00 E= 1.245597D+00 MO Center= -2.3D-02, -1.2D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.234849 13 C s 271 -6.399599 10 C s 39 5.684715 2 C s 361 -5.384991 13 C pz 274 -4.373803 10 C pz 43 3.786847 2 C s 184 3.583425 7 C s 101 -3.397221 4 C s 99 -2.754350 4 C py 372 -2.707709 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255581D+00 MO Center= 2.9D-01, 1.0D-01, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.519068 13 C s 449 -3.155893 16 F s 98 2.866999 4 C px 275 2.253477 10 C s 39 2.201979 2 C s 101 -2.196974 4 C s 271 -2.204394 10 C s 359 -2.145626 13 C px 185 1.995004 7 C px 304 1.932078 11 F s Vector 188 Occ=0.000000D+00 E= 1.258958D+00 MO Center= -1.8D-02, 6.5D-02, 1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.305622 4 C s 188 4.879016 7 C s 184 -4.574597 7 C s 39 -3.713883 2 C s 101 -3.161028 4 C s 333 -2.984232 12 F s 14 2.943904 1 F s 273 2.864275 10 C py 391 2.486374 14 F s 42 -2.305258 2 C pz Vector 189 Occ=0.000000D+00 E= 1.264177D+00 MO Center= 1.1D-01, 2.4D-01, -2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.350306 7 C s 271 -12.818991 10 C s 97 -8.581106 4 C s 267 4.668784 10 C s 101 4.525013 4 C s 180 -3.787925 7 C s 288 3.575209 10 C dyy 43 -3.118078 2 C s 285 3.084232 10 C dxx 290 3.086072 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286233D+00 MO Center= -1.1D-01, -1.7D-01, -5.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.723365 7 C s 184 -3.694863 7 C s 43 3.600040 2 C s 14 2.937965 1 F s 97 2.594270 4 C s 39 -2.575489 2 C s 159 -2.413588 6 F s 72 -2.140641 3 F s 242 -2.118451 9 F s 180 2.092168 7 C s Vector 191 Occ=0.000000D+00 E= 1.295449D+00 MO Center= 1.7D-01, -1.5D-01, -2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.012541 10 C s 101 4.940579 4 C s 97 -3.948952 4 C s 188 -3.494682 7 C s 362 -3.511124 13 C s 272 -2.544575 10 C px 304 2.406825 11 F s 72 -2.198805 3 F s 100 -1.761842 4 C pz 159 -1.726333 6 F s Vector 192 Occ=0.000000D+00 E= 1.299236D+00 MO Center= 5.5D-01, 1.0D-01, 5.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.629643 10 C s 43 -6.464181 2 C s 101 6.025443 4 C s 362 -5.324268 13 C s 420 3.078053 15 F s 184 -2.483148 7 C s 103 2.450699 4 C py 273 -2.158067 10 C py 186 -2.027116 7 C py 188 -1.995810 7 C s Vector 193 Occ=0.000000D+00 E= 1.310557D+00 MO Center= 1.2D-01, -3.2D-01, 8.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.437833 7 C s 101 -3.060880 4 C s 271 -2.804540 10 C s 97 -2.773865 4 C s 391 -2.507214 14 F s 43 2.417340 2 C s 72 -2.314885 3 F s 449 2.317525 16 F s 387 1.880854 14 F s 98 1.684081 4 C px Vector 194 Occ=0.000000D+00 E= 1.315132D+00 MO Center= 3.7D-01, -7.0D-01, 7.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.056615 10 C s 362 -7.246525 13 C s 358 4.047162 13 C s 43 -3.747997 2 C s 271 -3.508332 10 C s 101 3.180020 4 C s 246 -2.950310 9 F s 184 -2.173624 7 C s 203 2.122755 7 C dzz 185 2.101059 7 C px Vector 195 Occ=0.000000D+00 E= 1.322707D+00 MO Center= -1.7D-01, 1.4D-02, -2.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -3.419157 12 F s 274 3.261366 10 C pz 98 3.207126 4 C px 271 2.958905 10 C s 185 2.716684 7 C px 358 -2.443358 13 C s 43 2.279072 2 C s 101 -2.185551 4 C s 126 2.147273 5 F s 187 1.989136 7 C pz Vector 196 Occ=0.000000D+00 E= 1.324084D+00 MO Center= -1.9D-01, 1.9D-01, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.815014 7 C s 184 -5.598283 7 C s 271 -5.208130 10 C s 362 -3.811009 13 C s 185 3.037873 7 C px 97 2.960297 4 C s 98 2.949265 4 C px 68 2.778351 3 F s 217 -2.270362 8 F s 358 2.022887 13 C s Vector 197 Occ=0.000000D+00 E= 1.334528D+00 MO Center= 7.1D-02, 1.7D-01, 1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.071454 2 C s 101 -8.250124 4 C s 188 -5.754229 7 C s 184 4.682564 7 C s 39 -4.506716 2 C s 275 3.370919 10 C s 97 -3.184390 4 C s 159 2.785401 6 F s 358 -2.543664 13 C s 103 -2.411181 4 C py Vector 198 Occ=0.000000D+00 E= 1.340168D+00 MO Center= 4.5D-02, 2.3D-02, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.545880 4 C s 184 9.429866 7 C s 97 -7.727165 4 C s 188 -5.996319 7 C s 358 -5.842794 13 C s 43 -4.427220 2 C s 93 2.288880 4 C s 180 -2.258089 7 C s 39 2.028790 2 C s 116 2.013554 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343350D+00 MO Center= -2.5D-02, 9.9D-02, 4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.418065 13 C s 97 8.199700 4 C s 101 5.950334 4 C s 39 -5.653468 2 C s 43 -5.410120 2 C s 275 -5.303389 10 C s 188 -5.116004 7 C s 271 -4.791748 10 C s 449 -3.744901 16 F s 278 -3.667827 10 C pz Vector 200 Occ=0.000000D+00 E= 1.350166D+00 MO Center= -6.1D-01, 6.7D-03, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.137318 10 C s 101 6.434285 4 C s 275 -5.976259 10 C s 97 -4.376444 4 C s 267 -2.475753 10 C s 43 -2.215232 2 C s 242 1.990538 9 F s 288 -1.991124 10 C dyy 68 1.958184 3 F s 159 -1.883143 6 F s Vector 201 Occ=0.000000D+00 E= 1.355584D+00 MO Center= 1.9D-01, 2.3D-02, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.985260 7 C s 184 -6.903590 7 C s 271 6.132807 10 C s 362 -4.738048 13 C s 275 -4.395893 10 C s 278 3.409601 10 C pz 274 -3.032582 10 C pz 187 -3.014410 7 C pz 97 2.404456 4 C s 246 -2.385457 9 F s Vector 202 Occ=0.000000D+00 E= 1.360190D+00 MO Center= -6.9D-02, -3.7D-01, 3.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.394023 7 C s 362 -4.456122 13 C s 39 4.259831 2 C s 271 3.659074 10 C s 213 3.195393 8 F s 191 3.058085 7 C pz 217 -2.975203 8 F s 445 -2.667796 16 F s 275 -2.608144 10 C s 358 2.357587 13 C s Vector 203 Occ=0.000000D+00 E= 1.364145D+00 MO Center= -2.4D-02, 1.2D-01, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.536466 2 C s 275 10.987102 10 C s 101 -10.452891 4 C s 362 -10.487402 13 C s 103 -4.212021 4 C py 188 -3.299314 7 C s 278 3.239794 10 C pz 391 3.019223 14 F s 274 2.748681 10 C pz 45 -2.686862 2 C py Vector 204 Occ=0.000000D+00 E= 1.374776D+00 MO Center= -2.3D-01, 2.5D-02, -2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.921565 4 C s 188 -11.745622 7 C s 275 11.493004 10 C s 43 -8.420501 2 C s 362 -6.070931 13 C s 97 -5.609870 4 C s 271 -3.936488 10 C s 184 3.190196 7 C s 126 -2.761134 5 F s 10 2.457014 1 F s Vector 205 Occ=0.000000D+00 E= 1.378568D+00 MO Center= 4.5D-01, -7.0D-02, 5.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.704989 10 C s 101 -11.723676 4 C s 189 -4.788298 7 C px 271 -3.727810 10 C s 97 3.518480 4 C s 102 -3.148918 4 C px 191 -3.109931 7 C pz 276 -2.672195 10 C px 184 2.656078 7 C s 188 -2.641567 7 C s Vector 206 Occ=0.000000D+00 E= 1.386600D+00 MO Center= 6.3D-02, -2.2D-01, 2.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.497844 2 C s 362 -5.028190 13 C s 358 -3.373977 13 C s 188 -3.344365 7 C s 39 -2.547817 2 C s 300 2.424827 11 F s 278 2.331915 10 C pz 272 -2.183319 10 C px 387 2.168513 14 F s 68 1.993723 3 F s Vector 207 Occ=0.000000D+00 E= 1.387550D+00 MO Center= 4.1D-01, 2.4D-01, 3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.753676 4 C s 43 -6.187437 2 C s 358 4.395748 13 C s 184 3.660081 7 C s 189 3.082384 7 C px 275 -2.904725 10 C s 97 2.855626 4 C s 188 -2.673019 7 C s 271 -2.682680 10 C s 39 -2.252838 2 C s Vector 208 Occ=0.000000D+00 E= 1.391879D+00 MO Center= -5.9D-03, 5.0D-01, -6.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.162697 7 C s 275 -15.049121 10 C s 362 7.135795 13 C s 101 -6.587222 4 C s 39 -5.652028 2 C s 43 -4.158354 2 C s 102 -3.586589 4 C px 300 -3.385753 11 F s 97 2.873383 4 C s 72 2.276348 3 F s Vector 209 Occ=0.000000D+00 E= 1.395843D+00 MO Center= 6.0D-02, -2.4D-01, 9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.070825 7 C s 101 -9.267647 4 C s 275 -8.342836 10 C s 358 -6.240922 13 C s 184 5.926981 7 C s 271 3.910312 10 C s 274 3.788001 10 C pz 102 -3.170185 4 C px 278 2.513976 10 C pz 217 -2.446501 8 F s Vector 210 Occ=0.000000D+00 E= 1.410088D+00 MO Center= -1.8D-01, 5.5D-01, -7.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.017040 4 C s 275 -9.632589 10 C s 184 -5.403917 7 C s 271 5.374483 10 C s 43 -4.750141 2 C s 189 4.686745 7 C px 358 -4.225373 13 C s 188 -3.973640 7 C s 102 3.455032 4 C px 39 3.005654 2 C s Vector 211 Occ=0.000000D+00 E= 1.412458D+00 MO Center= -3.3D-01, 7.7D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.260379 10 C s 101 -8.960204 4 C s 39 6.284234 2 C s 362 -5.561926 13 C s 416 -3.964190 15 F s 188 3.865207 7 C s 10 -3.421113 1 F s 189 -3.250337 7 C px 14 2.949013 1 F s 159 2.639003 6 F s Vector 212 Occ=0.000000D+00 E= 1.420351D+00 MO Center= 6.9D-01, -2.8D-01, 6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.543309 10 C s 188 -12.788838 7 C s 362 -8.080669 13 C s 191 -3.657504 7 C pz 97 3.403401 4 C s 277 -2.932998 10 C py 101 -2.287600 4 C s 358 2.143059 13 C s 365 2.125571 13 C pz 276 -2.065271 10 C px Vector 213 Occ=0.000000D+00 E= 1.426369D+00 MO Center= -1.6D-01, -6.1D-02, -5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.436982 7 C s 275 -14.745159 10 C s 101 -12.239787 4 C s 278 6.292723 10 C pz 190 4.372295 7 C py 43 4.067187 2 C s 358 3.914470 13 C s 191 3.383987 7 C pz 271 -3.382851 10 C s 362 -2.967637 13 C s Vector 214 Occ=0.000000D+00 E= 1.430068D+00 MO Center= -1.1D-01, -2.6D-01, -1.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.870914 7 C s 275 -18.049222 10 C s 101 -8.817840 4 C s 362 7.881020 13 C s 271 3.726238 10 C s 358 -3.625629 13 C s 213 3.480954 8 F s 97 -3.382438 4 C s 102 -3.124182 4 C px 191 3.103389 7 C pz Vector 215 Occ=0.000000D+00 E= 1.436640D+00 MO Center= 2.3D-01, -1.5D-01, -1.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.296369 7 C s 101 -18.132621 4 C s 275 -7.816802 10 C s 43 7.082224 2 C s 97 5.441349 4 C s 358 -5.241846 13 C s 271 -4.239079 10 C s 362 -2.886980 13 C s 361 -2.838375 13 C pz 246 -2.456542 9 F s Vector 216 Occ=0.000000D+00 E= 1.440766D+00 MO Center= -3.6D-01, -3.8D-03, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.302748 7 C s 43 -7.993264 2 C s 184 -5.717024 7 C s 39 -5.063546 2 C s 189 -4.038068 7 C px 103 3.851671 4 C py 102 -3.546225 4 C px 360 -3.269053 13 C py 387 -2.896131 14 F s 101 -2.853844 4 C s Vector 217 Occ=0.000000D+00 E= 1.458611D+00 MO Center= -2.1D-01, 2.4D-01, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.468881 4 C s 188 -9.262390 7 C s 39 -7.609755 2 C s 271 -4.600378 10 C s 275 4.080707 10 C s 362 -4.069659 13 C s 97 3.424888 4 C s 72 3.109542 3 F s 387 -2.752814 14 F s 184 2.601893 7 C s Vector 218 Occ=0.000000D+00 E= 1.464474D+00 MO Center= 1.7D-01, 4.5D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.943280 7 C s 101 -10.902120 4 C s 362 -6.597338 13 C s 275 5.168881 10 C s 97 -4.658195 4 C s 271 -3.811546 10 C s 102 -3.379522 4 C px 39 3.248339 2 C s 189 -3.202570 7 C px 445 -2.383926 16 F s Vector 219 Occ=0.000000D+00 E= 1.468621D+00 MO Center= 1.5D-01, -5.1D-02, 4.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.429050 4 C s 362 -10.000549 13 C s 43 -7.357493 2 C s 271 -6.905058 10 C s 275 5.779960 10 C s 130 -4.216669 5 F s 278 4.047624 10 C pz 126 3.815903 5 F s 184 -3.821923 7 C s 361 -3.525625 13 C pz Vector 220 Occ=0.000000D+00 E= 1.479990D+00 MO Center= -1.9D-01, 2.1D-01, 1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.162622 10 C s 362 -7.820922 13 C s 184 -6.562109 7 C s 101 6.259470 4 C s 358 4.998277 13 C s 97 4.153286 4 C s 130 -4.148209 5 F s 159 -3.517769 6 F s 333 -3.242280 12 F s 329 2.898041 12 F s Vector 221 Occ=0.000000D+00 E= 1.484689D+00 MO Center= -1.9D-01, -1.3D-01, -4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.281452 10 C s 97 -3.759175 4 C s 275 3.764461 10 C s 246 2.922253 9 F s 188 -2.879556 7 C s 387 2.772804 14 F s 189 -2.570344 7 C px 358 -2.569215 13 C s 191 -2.491579 7 C pz 362 2.267394 13 C s Vector 222 Occ=0.000000D+00 E= 1.495793D+00 MO Center= -5.2D-01, -1.3D-02, -4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.886808 2 C s 101 -8.067081 4 C s 97 6.143283 4 C s 39 5.748230 2 C s 271 -4.601547 10 C s 467 -3.208892 17 H s 68 2.899085 3 F s 72 -2.781450 3 F s 56 -2.551298 2 C dyy 35 -2.475079 2 C s Vector 223 Occ=0.000000D+00 E= 1.501295D+00 MO Center= 2.8D-01, 2.1D-02, -6.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.127876 10 C s 101 -12.973657 4 C s 362 -10.789612 13 C s 39 5.281090 2 C s 304 -5.090412 11 F s 185 4.886713 7 C px 184 -4.683362 7 C s 276 -4.453809 10 C px 333 -4.377376 12 F s 358 -3.923612 13 C s Vector 224 Occ=0.000000D+00 E= 1.510129D+00 MO Center= 2.8D-01, -1.8D-01, 5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.655483 13 C s 39 4.745329 2 C s 391 -4.470122 14 F s 188 4.373712 7 C s 354 -3.589928 13 C s 359 3.592806 13 C px 275 -3.550104 10 C s 184 3.256254 7 C s 445 3.167481 16 F s 420 -3.081878 15 F s Vector 225 Occ=0.000000D+00 E= 1.516451D+00 MO Center= -7.7D-01, -1.2D-01, -4.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.085281 4 C s 43 -9.552559 2 C s 358 8.128699 13 C s 39 7.325826 2 C s 130 -4.185052 5 F s 362 -3.896656 13 C s 217 -3.775830 8 F s 72 -3.622450 3 F s 35 -3.072777 2 C s 103 3.074666 4 C py Vector 226 Occ=0.000000D+00 E= 1.539732D+00 MO Center= 1.5D-01, -1.8D-02, 3.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.446381 10 C s 271 8.465080 10 C s 362 -7.589127 13 C s 188 -6.217277 7 C s 97 -5.685532 4 C s 101 -4.260193 4 C s 189 -3.360277 7 C px 185 -3.054132 7 C px 68 -3.027278 3 F s 333 -3.019563 12 F s Vector 227 Occ=0.000000D+00 E= 1.540961D+00 MO Center= -2.2D-01, 1.7D-01, 2.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.227832 4 C s 43 -14.906053 2 C s 188 -14.045168 7 C s 275 10.817512 10 C s 358 -7.551524 13 C s 362 -7.438320 13 C s 97 -5.827942 4 C s 130 -5.619354 5 F s 333 -4.861572 12 F s 184 4.775804 7 C s Vector 228 Occ=0.000000D+00 E= 1.546082D+00 MO Center= -2.6D-01, 2.4D-01, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.635862 10 C s 188 -11.840973 7 C s 362 -8.790398 13 C s 358 8.630887 13 C s 271 -7.635553 10 C s 184 7.009569 7 C s 39 -5.077834 2 C s 101 4.940137 4 C s 333 -3.602318 12 F s 276 -3.542412 10 C px Vector 229 Occ=0.000000D+00 E= 1.558185D+00 MO Center= 3.8D-01, -6.6D-02, -3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.891100 7 C s 362 -5.661073 13 C s 43 -4.761426 2 C s 271 -4.156664 10 C s 184 -4.134707 7 C s 97 -3.923528 4 C s 275 3.834056 10 C s 217 -2.770405 8 F s 290 2.395836 10 C dzz 40 2.235701 2 C px Vector 230 Occ=0.000000D+00 E= 1.580561D+00 MO Center= -3.7D-01, -9.2D-02, -1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.102457 4 C s 358 -11.709057 13 C s 39 8.289536 2 C s 271 -7.855605 10 C s 97 7.015398 4 C s 188 -4.872201 7 C s 184 3.985442 7 C s 14 -3.704697 1 F s 354 3.689166 13 C s 155 3.525371 6 F s Vector 231 Occ=0.000000D+00 E= 1.582785D+00 MO Center= -3.6D-01, 2.1D-01, -4.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.440995 4 C s 39 -13.474492 2 C s 43 -12.623335 2 C s 275 -6.678804 10 C s 246 -4.052859 9 F s 103 3.644611 4 C py 35 3.460199 2 C s 185 3.017280 7 C px 362 3.003966 13 C s 333 2.874919 12 F s Vector 232 Occ=0.000000D+00 E= 1.588629D+00 MO Center= 5.1D-01, -3.3D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.720570 7 C s 362 -10.115438 13 C s 101 -8.389025 4 C s 275 7.967608 10 C s 184 7.397291 7 C s 217 -6.531871 8 F s 246 -6.186528 9 F s 271 5.917408 10 C s 333 -5.709697 12 F s 278 4.131716 10 C pz Vector 233 Occ=0.000000D+00 E= 1.610091D+00 MO Center= 1.7D-02, -1.1D-01, -3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.179281 10 C s 97 -7.831280 4 C s 275 -6.746485 10 C s 184 -6.238306 7 C s 43 -5.724726 2 C s 362 4.676208 13 C s 101 4.357151 4 C s 358 3.965161 13 C s 188 3.438313 7 C s 217 3.210253 8 F s Vector 234 Occ=0.000000D+00 E= 1.616712D+00 MO Center= -1.7D-01, 9.0D-02, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.242754 4 C s 271 -15.004871 10 C s 275 -11.049420 10 C s 358 -10.901523 13 C s 101 10.381351 4 C s 43 -4.959561 2 C s 333 4.858705 12 F s 267 4.134865 10 C s 130 -4.043178 5 F s 290 3.860288 10 C dzz Vector 235 Occ=0.000000D+00 E= 1.624413D+00 MO Center= -1.7D-02, -3.8D-01, -7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.117557 7 C s 101 10.347353 4 C s 97 -9.092204 4 C s 39 -8.743562 2 C s 275 7.349132 10 C s 43 -7.278244 2 C s 180 -7.274258 7 C s 246 -6.176252 9 F s 198 -5.562451 7 C dxx 188 -5.196490 7 C s Vector 236 Occ=0.000000D+00 E= 1.643336D+00 MO Center= 5.6D-01, 9.7D-02, 8.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.013485 13 C s 271 -12.538687 10 C s 97 11.008661 4 C s 275 -7.641586 10 C s 101 7.581772 4 C s 43 -6.240239 2 C s 39 4.966363 2 C s 354 -4.770556 13 C s 362 4.635072 13 C s 130 -3.965126 5 F s Vector 237 Occ=0.000000D+00 E= 1.662253D+00 MO Center= 3.2D-01, 9.8D-02, 3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.798063 7 C s 188 14.460103 7 C s 101 -11.832679 4 C s 358 -10.270443 13 C s 97 -7.732678 4 C s 275 -7.742118 10 C s 39 -6.275406 2 C s 180 -5.415611 7 C s 43 5.015018 2 C s 203 -4.296085 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.670247D+00 MO Center= 1.3D-02, -2.9D-01, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.313157 7 C s 275 -9.227356 10 C s 271 -8.738753 10 C s 358 -6.476790 13 C s 362 5.701434 13 C s 39 -5.533655 2 C s 188 5.294199 7 C s 97 -5.168866 4 C s 99 3.788243 4 C py 180 -3.521043 7 C s Vector 239 Occ=0.000000D+00 E= 1.694197D+00 MO Center= 4.4D-02, -4.0D-02, 1.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 23.816271 10 C s 97 23.620614 4 C s 358 -16.431924 13 C s 39 -14.842174 2 C s 101 9.660243 4 C s 43 -6.474922 2 C s 267 -5.959928 10 C s 93 -5.868436 4 C s 159 -5.364604 6 F s 275 5.381746 10 C s Vector 240 Occ=0.000000D+00 E= 1.708405D+00 MO Center= -3.0D-01, 1.3D-01, -8.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.599983 2 C s 358 -14.951216 13 C s 271 10.506428 10 C s 184 -7.521227 7 C s 97 -6.356206 4 C s 186 -4.947899 7 C py 275 4.635263 10 C s 40 4.542679 2 C px 43 4.543691 2 C s 99 -4.549963 4 C py Vector 241 Occ=0.000000D+00 E= 1.748559D+00 MO Center= -9.0D-02, 5.6D-02, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.606668 4 C s 39 19.409810 2 C s 271 14.503337 10 C s 358 -8.799001 13 C s 101 8.363608 4 C s 275 -8.386633 10 C s 35 -6.112769 2 C s 93 5.134261 4 C s 53 -4.596722 2 C dxx 329 -3.945663 12 F s Vector 242 Occ=0.000000D+00 E= 1.769820D+00 MO Center= 2.8D-02, -5.5D-02, -9.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.856975 7 C s 271 -15.392827 10 C s 358 11.274187 13 C s 188 -10.534113 7 C s 97 -10.079285 4 C s 275 5.713686 10 C s 180 -5.584749 7 C s 267 4.132938 10 C s 198 -3.877905 7 C dxx 203 -3.635476 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.791746D+00 MO Center= -1.5D-01, 8.9D-02, -3.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.114653 4 C s 275 -4.104327 10 C s 242 -3.711791 9 F s 329 -2.824685 12 F s 159 -2.721746 6 F s 304 2.691050 11 F s 100 -2.670207 4 C pz 387 2.404617 14 F s 213 2.339908 8 F s 271 -2.345570 10 C s Vector 244 Occ=0.000000D+00 E= 1.829515D+00 MO Center= -3.9D-01, 1.0D-01, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.163864 2 C s 271 6.847528 10 C s 97 4.816793 4 C s 184 4.533038 7 C s 358 3.391560 13 C s 126 -3.150043 5 F s 213 -2.909410 8 F s 445 -2.841695 16 F s 10 -2.778839 1 F s 387 -2.609893 14 F s Vector 245 Occ=0.000000D+00 E= 1.958512D+00 MO Center= 1.6D-02, -2.0D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.656253 7 C s 97 -4.886840 4 C s 275 -4.764190 10 C s 39 3.613427 2 C s 101 -3.103185 4 C s 358 -2.461302 13 C s 449 1.523978 16 F s 184 1.201340 7 C s 276 1.113634 10 C px 93 1.085230 4 C s Vector 246 Occ=0.000000D+00 E= 1.975944D+00 MO Center= 5.8D-01, -4.8D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.092900 4 C s 39 -3.944034 2 C s 184 -3.247254 7 C s 275 2.775807 10 C s 271 2.191214 10 C s 362 -1.994408 13 C s 43 -1.562801 2 C s 188 1.445895 7 C s 185 1.306402 7 C px 93 -1.024510 4 C s Vector 247 Occ=0.000000D+00 E= 1.991606D+00 MO Center= 2.9D-01, 5.9D-02, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.704852 2 C s 97 -2.842199 4 C s 188 -2.513045 7 C s 358 2.188993 13 C s 43 1.858788 2 C s 189 1.479212 7 C px 40 1.322307 2 C px 35 -1.160195 2 C s 14 -1.041850 1 F s 246 1.024946 9 F s Vector 248 Occ=0.000000D+00 E= 2.002475D+00 MO Center= 6.9D-02, 5.6D-02, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.827756 2 C s 271 2.580210 10 C s 184 -2.405589 7 C s 358 -2.257996 13 C s 188 -2.205857 7 C s 275 1.774776 10 C s 100 1.574518 4 C pz 362 -1.578712 13 C s 14 -1.479708 1 F s 273 -1.484389 10 C py Vector 249 Occ=0.000000D+00 E= 2.013458D+00 MO Center= 8.5D-02, -7.5D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.052054 10 C s 97 -3.554275 4 C s 101 3.463882 4 C s 188 -3.435359 7 C s 43 -2.171652 2 C s 39 2.025451 2 C s 126 1.543123 5 F s 271 -1.226857 10 C s 100 -1.193755 4 C pz 274 1.043858 10 C pz Vector 250 Occ=0.000000D+00 E= 2.029693D+00 MO Center= -2.5D-01, -9.5D-02, -6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.153219 4 C s 39 -3.405202 2 C s 187 -2.185676 7 C pz 188 -2.049280 7 C s 101 1.754186 4 C s 274 -1.369978 10 C pz 93 -1.274267 4 C s 272 -1.121885 10 C px 242 -1.091272 9 F s 184 -1.081383 7 C s Vector 251 Occ=0.000000D+00 E= 2.037471D+00 MO Center= 4.9D-01, -6.5D-02, 8.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.615476 4 C s 39 -3.141381 2 C s 184 -3.119254 7 C s 188 -2.951206 7 C s 358 -2.574498 13 C s 43 -2.413641 2 C s 97 2.337043 4 C s 360 1.760733 13 C py 391 1.538755 14 F s 273 -1.471267 10 C py Vector 252 Occ=0.000000D+00 E= 2.044174D+00 MO Center= 8.8D-01, -3.4D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.269136 2 C s 184 -3.082784 7 C s 275 -2.577201 10 C s 362 2.435386 13 C s 97 2.238236 4 C s 300 -2.017616 11 F s 272 1.957441 10 C px 329 -1.937452 12 F s 359 -1.778657 13 C px 273 1.371192 10 C py Vector 253 Occ=0.000000D+00 E= 2.054129D+00 MO Center= -1.3D-01, 9.0D-02, -3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.345268 7 C s 362 -3.812259 13 C s 39 2.952675 2 C s 43 -2.946396 2 C s 275 2.727521 10 C s 271 2.032701 10 C s 333 -1.845643 12 F s 217 -1.678945 8 F s 184 1.588957 7 C s 358 1.564054 13 C s Vector 254 Occ=0.000000D+00 E= 2.065201D+00 MO Center= 2.8D-01, -2.0D-01, -4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.581269 4 C s 97 4.354432 4 C s 275 -3.949531 10 C s 358 2.993252 13 C s 271 -2.844389 10 C s 43 -2.427146 2 C s 188 2.261238 7 C s 191 1.558741 7 C pz 39 -1.453995 2 C s 130 -1.437612 5 F s Vector 255 Occ=0.000000D+00 E= 2.070883D+00 MO Center= -4.0D-01, -3.6D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.300781 13 C s 39 4.205252 2 C s 101 3.915058 4 C s 362 -3.754478 13 C s 97 -3.072780 4 C s 184 -2.617189 7 C s 275 2.575036 10 C s 274 -2.181223 10 C pz 188 -1.679864 7 C s 271 -1.394504 10 C s Vector 256 Occ=0.000000D+00 E= 2.085627D+00 MO Center= 2.8D-01, 3.9D-01, 8.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.970485 2 C s 97 -3.941888 4 C s 101 -3.177101 4 C s 358 -2.705432 13 C s 271 2.302015 10 C s 14 -2.068089 1 F s 188 -1.897411 7 C s 159 1.602625 6 F s 99 1.514941 4 C py 242 1.509215 9 F s Vector 257 Occ=0.000000D+00 E= 2.090250D+00 MO Center= 3.1D-01, -3.6D-01, 6.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.510753 7 C s 39 5.948688 2 C s 184 -4.649020 7 C s 358 2.539705 13 C s 362 2.122738 13 C s 35 -1.886111 2 C s 246 1.535866 9 F s 278 -1.441159 10 C pz 126 1.363205 5 F s 53 -1.327615 2 C dxx Vector 258 Occ=0.000000D+00 E= 2.101789D+00 MO Center= 2.3D-01, 1.8D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.814586 10 C s 97 4.260686 4 C s 101 -2.445806 4 C s 358 2.364161 13 C s 271 -2.305902 10 C s 189 -2.079443 7 C px 362 -1.944388 13 C s 185 1.823799 7 C px 213 -1.784404 8 F s 304 -1.513226 11 F s Vector 259 Occ=0.000000D+00 E= 2.114402D+00 MO Center= -9.7D-02, -7.3D-02, 3.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.183642 7 C s 101 -6.400863 4 C s 271 -4.362198 10 C s 275 -3.315592 10 C s 97 -2.774255 4 C s 184 -1.824730 7 C s 102 -1.695154 4 C px 99 -1.674512 4 C py 213 1.467189 8 F s 274 -1.286684 10 C pz Vector 260 Occ=0.000000D+00 E= 2.117442D+00 MO Center= -1.7D-01, -8.6D-02, 9.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.925264 10 C s 39 -4.979428 2 C s 184 4.398218 7 C s 97 -2.870548 4 C s 275 2.566442 10 C s 98 -1.766958 4 C px 188 -1.535609 7 C s 333 -1.493219 12 F s 99 1.436141 4 C py 267 -1.427950 10 C s Vector 261 Occ=0.000000D+00 E= 2.133823D+00 MO Center= -6.2D-01, -8.1D-02, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.010532 4 C s 184 -4.717990 7 C s 275 2.925198 10 C s 93 -1.695656 4 C s 101 -1.649928 4 C s 271 1.621729 10 C s 188 -1.508439 7 C s 300 -1.509032 11 F s 39 1.479419 2 C s 100 1.421654 4 C pz Vector 262 Occ=0.000000D+00 E= 2.147829D+00 MO Center= 3.9D-01, 3.0D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.861562 13 C s 184 -6.304224 7 C s 97 -3.507024 4 C s 274 -2.665993 10 C pz 354 -2.602944 13 C s 275 -2.535106 10 C s 185 -2.430953 7 C px 362 2.206742 13 C s 217 1.782231 8 F s 375 -1.696148 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.179644D+00 MO Center= -6.7D-01, 3.7D-01, -7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.477320 7 C s 97 -4.512622 4 C s 271 -4.428010 10 C s 358 4.398972 13 C s 188 3.281934 7 C s 246 -1.696842 9 F s 361 -1.580360 13 C pz 274 -1.546293 10 C pz 98 -1.533361 4 C px 329 1.483226 12 F s Vector 264 Occ=0.000000D+00 E= 2.201707D+00 MO Center= 4.1D-01, -2.7D-02, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.044034 10 C s 39 4.382719 2 C s 97 -4.386500 4 C s 358 -3.121859 13 C s 186 -3.026615 7 C py 333 -2.939389 12 F s 267 -2.874616 10 C s 273 2.349044 10 C py 329 -2.134997 12 F s 184 -2.016760 7 C s Vector 265 Occ=0.000000D+00 E= 2.219768D+00 MO Center= -7.0D-01, 4.7D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.326739 4 C s 39 -4.507316 2 C s 188 4.020665 7 C s 101 3.408354 4 C s 43 -3.203741 2 C s 362 -3.036011 13 C s 93 -2.102892 4 C s 130 -1.968738 5 F s 217 -1.767178 8 F s 35 1.751553 2 C s Vector 266 Occ=0.000000D+00 E= 2.236864D+00 MO Center= -3.1D-01, 5.8D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.409818 10 C s 184 -4.322702 7 C s 39 -3.477662 2 C s 304 -2.188722 11 F s 101 2.099610 4 C s 275 2.105497 10 C s 42 -1.649519 2 C pz 97 1.537543 4 C s 273 -1.492372 10 C py 267 -1.411641 10 C s Vector 267 Occ=0.000000D+00 E= 2.279958D+00 MO Center= -8.7D-02, -4.1D-01, 2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.087938 7 C s 358 -6.050076 13 C s 101 4.639646 4 C s 180 -3.509810 7 C s 213 -2.599587 8 F s 217 -2.611588 8 F s 97 -2.459830 4 C s 198 -2.297918 7 C dxx 186 -2.274337 7 C py 203 -2.134664 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.288725D+00 MO Center= 2.9D-01, -3.1D-01, 5.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.266274 10 C s 184 -7.358518 7 C s 275 -4.650167 10 C s 358 -4.670182 13 C s 188 3.334821 7 C s 187 -3.252922 7 C pz 97 -2.824783 4 C s 43 -2.748437 2 C s 267 -2.685113 10 C s 101 2.184545 4 C s Vector 269 Occ=0.000000D+00 E= 2.315472D+00 MO Center= 2.4D-01, 6.3D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.927711 10 C s 275 4.066965 10 C s 184 3.701813 7 C s 358 3.328307 13 C s 242 -2.829625 9 F s 39 -2.809593 2 C s 188 2.422544 7 C s 187 -2.315114 7 C pz 246 -2.176321 9 F s 362 -2.126191 13 C s Vector 270 Occ=0.000000D+00 E= 2.326617D+00 MO Center= -2.0D-01, 7.8D-03, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.549594 7 C s 358 3.998464 13 C s 39 -3.456064 2 C s 272 2.780889 10 C px 100 2.573351 4 C pz 97 -2.425930 4 C s 304 -2.060536 11 F s 159 1.725690 6 F s 273 -1.581868 10 C py 300 -1.497790 11 F s Vector 271 Occ=0.000000D+00 E= 2.339494D+00 MO Center= 4.5D-02, 2.6D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.647705 4 C s 184 -11.676341 7 C s 188 7.047272 7 C s 275 -4.839487 10 C s 101 -4.298204 4 C s 93 -3.247534 4 C s 180 2.834063 7 C s 186 -2.192811 7 C py 39 2.151989 2 C s 114 -1.948068 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.382247D+00 MO Center= 2.9D-01, -4.3D-01, 6.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.909595 10 C s 184 5.178565 7 C s 97 -3.797606 4 C s 358 -2.463884 13 C s 101 -2.399523 4 C s 100 -2.205935 4 C pz 267 -2.131950 10 C s 359 1.831040 13 C px 43 1.687588 2 C s 126 1.636559 5 F s Vector 273 Occ=0.000000D+00 E= 2.411295D+00 MO Center= -7.3D-03, 1.9D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.075272 7 C s 101 -1.836419 4 C s 275 -1.580341 10 C s 271 1.180109 10 C s 97 1.162350 4 C s 329 -0.955294 12 F s 290 -0.943833 10 C dzz 41 -0.868945 2 C py 100 -0.854597 4 C pz 360 0.805100 13 C py Vector 274 Occ=0.000000D+00 E= 2.427940D+00 MO Center= 1.1D-01, 5.8D-02, 2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.432235 10 C s 358 -5.102003 13 C s 184 -4.385148 7 C s 275 -2.248372 10 C s 272 -2.183260 10 C px 361 2.047254 13 C pz 186 -1.768539 7 C py 329 -1.433385 12 F s 188 1.201915 7 C s 391 1.207600 14 F s Vector 275 Occ=0.000000D+00 E= 2.441438D+00 MO Center= -3.5D-01, -2.2D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.611365 4 C s 184 3.505215 7 C s 271 2.687287 10 C s 159 -1.837136 6 F s 43 -1.820706 2 C s 101 1.450770 4 C s 275 1.438630 10 C s 213 -1.398682 8 F s 155 -1.353171 6 F s 100 -1.279138 4 C pz Vector 276 Occ=0.000000D+00 E= 2.459674D+00 MO Center= -7.9D-01, 3.9D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.320360 10 C s 97 -3.030742 4 C s 188 1.889398 7 C s 187 -1.847663 7 C pz 184 -1.819979 7 C s 39 -1.462665 2 C s 185 -1.463539 7 C px 273 -1.437870 10 C py 267 -1.139196 10 C s 358 -1.078455 13 C s Vector 277 Occ=0.000000D+00 E= 2.502108D+00 MO Center= 9.6D-02, 2.4D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.622113 7 C s 39 -3.119779 2 C s 358 -1.894894 13 C s 362 1.856079 13 C s 271 1.793681 10 C s 186 1.750010 7 C py 274 1.430566 10 C pz 278 -1.063966 10 C pz 43 -1.014065 2 C s 72 1.001136 3 F s Vector 278 Occ=0.000000D+00 E= 2.525290D+00 MO Center= 1.7D-01, -1.7D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.218111 10 C s 188 2.733373 7 C s 97 2.391054 4 C s 43 -2.079048 2 C s 98 2.001311 4 C px 304 -1.965230 11 F s 362 -1.932267 13 C s 272 1.853376 10 C px 358 1.808843 13 C s 39 -1.703469 2 C s Vector 279 Occ=0.000000D+00 E= 2.539847D+00 MO Center= -4.1D-01, 2.9D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.383624 7 C s 100 3.161052 4 C pz 126 -2.579893 5 F s 273 -2.577943 10 C py 358 -2.474896 13 C s 42 2.411536 2 C pz 14 -2.205769 1 F s 333 2.038817 12 F s 159 1.839212 6 F s 10 -1.788818 1 F s Vector 280 Occ=0.000000D+00 E= 2.555443D+00 MO Center= -4.4D-01, 4.3D-01, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.707676 4 C s 184 4.891947 7 C s 358 -4.405110 13 C s 43 -4.052559 2 C s 362 -3.638849 13 C s 275 3.452865 10 C s 271 2.985686 10 C s 217 -2.567355 8 F s 97 2.483963 4 C s 159 -2.121032 6 F s Vector 281 Occ=0.000000D+00 E= 2.570561D+00 MO Center= -2.0D-01, 4.4D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.703680 4 C s 275 2.679968 10 C s 362 -2.076117 13 C s 273 1.635881 10 C py 42 1.486222 2 C pz 14 -1.466321 1 F s 358 1.371478 13 C s 246 -1.317658 9 F s 43 -1.232800 2 C s 187 -1.154800 7 C pz Vector 282 Occ=0.000000D+00 E= 2.586069D+00 MO Center= 5.2D-01, -1.8D-01, 8.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.452611 7 C s 97 -5.827047 4 C s 271 4.104254 10 C s 360 3.169775 13 C py 387 2.761821 14 F s 272 -2.455322 10 C px 329 -2.418457 12 F s 391 2.313052 14 F s 361 2.188134 13 C pz 180 -2.174201 7 C s Vector 283 Occ=0.000000D+00 E= 2.602878D+00 MO Center= 5.7D-01, -3.1D-01, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.344666 13 C px 39 3.586655 2 C s 416 -3.305060 15 F s 445 2.666234 16 F s 420 -2.429831 15 F s 186 -2.178883 7 C py 449 2.166708 16 F s 275 1.946377 10 C s 97 -1.922761 4 C s 374 1.811628 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.625829D+00 MO Center= 4.2D-01, -3.0D-01, 6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.599644 7 C s 271 -4.548139 10 C s 275 -3.384291 10 C s 188 3.025674 7 C s 187 3.001073 7 C pz 358 -2.962240 13 C s 360 2.543773 13 C py 213 -2.225268 8 F s 217 -2.114204 8 F s 180 -2.097724 7 C s Vector 285 Occ=0.000000D+00 E= 2.645336D+00 MO Center= 5.9D-01, -7.1D-02, 2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.005871 7 C s 273 2.883497 10 C py 39 -2.847387 2 C s 300 2.752548 11 F s 271 -2.508821 10 C s 329 -2.310800 12 F s 180 -2.070571 7 C s 272 -1.881612 10 C px 304 1.819118 11 F s 358 -1.667569 13 C s Vector 286 Occ=0.000000D+00 E= 2.655459D+00 MO Center= -3.1D-01, 8.5D-02, -5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.005576 10 C s 97 -4.756128 4 C s 39 3.867043 2 C s 184 -3.690201 7 C s 100 -3.563173 4 C pz 358 -3.026019 13 C s 186 -2.821054 7 C py 272 -2.642649 10 C px 267 -2.368265 10 C s 242 2.273592 9 F s Vector 287 Occ=0.000000D+00 E= 2.669229D+00 MO Center= 1.1D-01, -2.0D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.741995 10 C s 97 5.590165 4 C s 275 -2.581797 10 C s 93 -2.190279 4 C s 186 1.806028 7 C py 416 -1.610896 15 F s 126 1.589633 5 F s 101 1.366983 4 C s 272 1.369440 10 C px 111 -1.315485 4 C dxx Vector 288 Occ=0.000000D+00 E= 2.684592D+00 MO Center= -4.5D-02, -2.8D-02, -2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.448898 7 C py 184 2.776965 7 C s 213 2.758975 8 F s 39 -2.692627 2 C s 100 2.164274 4 C pz 271 -2.030400 10 C s 101 -1.999722 4 C s 155 1.912069 6 F s 242 -1.843353 9 F s 35 1.782630 2 C s Vector 289 Occ=0.000000D+00 E= 2.699187D+00 MO Center= -5.4D-01, -1.2D-01, -4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.790576 6 F s 184 -2.332236 7 C s 97 2.311090 4 C s 93 -2.267104 4 C s 100 2.245312 4 C pz 186 -2.017561 7 C py 116 -1.958060 4 C dzz 98 1.721516 4 C px 99 1.544865 4 C py 272 1.376075 10 C px Vector 290 Occ=0.000000D+00 E= 2.722947D+00 MO Center= 4.5D-01, -2.2D-01, -7.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.313236 7 C s 97 -5.017932 4 C s 188 -3.769764 7 C s 362 2.739515 13 C s 358 -2.527956 13 C s 187 2.327187 7 C pz 180 -2.188074 7 C s 361 2.164630 13 C pz 300 -1.826922 11 F s 201 -1.742556 7 C dyy Vector 291 Occ=0.000000D+00 E= 2.733117D+00 MO Center= 1.9D-01, 1.8D-01, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.687703 10 C s 184 -4.638114 7 C s 358 -2.748948 13 C s 273 -2.591972 10 C py 187 -2.301532 7 C pz 126 2.287593 5 F s 288 -2.170917 10 C dyy 267 -2.090724 10 C s 329 2.014878 12 F s 242 -1.833865 9 F s Vector 292 Occ=0.000000D+00 E= 2.789833D+00 MO Center= -5.6D-01, 3.7D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.556871 4 C s 39 -5.662250 2 C s 101 -4.817376 4 C s 184 -4.363418 7 C s 185 2.679888 7 C px 99 2.355362 4 C py 466 2.358487 17 H s 43 2.227429 2 C s 41 1.862526 2 C py 275 1.754939 10 C s Vector 293 Occ=0.000000D+00 E= 2.815650D+00 MO Center= -5.8D-01, 5.0D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.076972 10 C s 358 -5.468380 13 C s 101 5.341374 4 C s 39 4.845654 2 C s 275 -4.769925 10 C s 267 -2.791562 10 C s 466 -2.590413 17 H s 272 -2.488642 10 C px 362 2.223012 13 C s 43 -2.209816 2 C s Vector 294 Occ=0.000000D+00 E= 2.829069D+00 MO Center= -7.9D-01, 2.0D-01, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.631971 10 C s 39 3.833295 2 C s 101 3.816911 4 C s 466 -2.777591 17 H s 43 -2.160155 2 C s 99 -1.758453 4 C py 187 -1.762143 7 C pz 57 1.741574 2 C dyz 242 -1.604799 9 F s 97 -1.541437 4 C s Vector 295 Occ=0.000000D+00 E= 2.911871D+00 MO Center= -1.1D-01, -9.6D-02, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.311766 10 C s 271 -5.320238 10 C s 358 4.033674 13 C s 362 -3.106717 13 C s 97 2.696797 4 C s 466 -2.549735 17 H s 184 2.478149 7 C s 185 2.399674 7 C px 354 -2.369283 13 C s 101 -2.068554 4 C s Vector 296 Occ=0.000000D+00 E= 2.938813D+00 MO Center= 2.9D-01, 1.2D-01, 4.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.829972 9 F s 286 2.550812 10 C dxy 186 -2.072931 7 C py 43 2.056041 2 C s 466 -1.925289 17 H s 185 -1.850462 7 C px 203 -1.666475 7 C dzz 275 -1.607199 10 C s 373 -1.520772 13 C dxy 187 1.493928 7 C pz Vector 297 Occ=0.000000D+00 E= 2.982056D+00 MO Center= -1.4D+00, 4.9D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.642267 4 C s 275 -3.348674 10 C s 101 3.214677 4 C s 40 -2.555508 2 C px 43 -2.526554 2 C s 466 -2.519800 17 H s 39 -2.189883 2 C s 362 1.889851 13 C s 358 -1.708269 13 C s 116 -1.563636 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000581D+00 MO Center= -7.0D-01, -6.0D-02, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.678114 4 C s 184 3.442788 7 C s 39 3.417597 2 C s 99 -2.591879 4 C py 112 2.492367 4 C dxy 213 2.185275 8 F s 199 2.062177 7 C dxy 186 2.040777 7 C py 273 1.691490 10 C py 333 -1.640859 12 F s Vector 299 Occ=0.000000D+00 E= 3.047729D+00 MO Center= -5.3D-02, -2.0D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.168217 7 C s 271 -3.266566 10 C s 186 2.428447 7 C py 113 2.255589 4 C dxz 187 2.136266 7 C pz 272 2.134842 10 C px 200 1.935795 7 C dxz 100 -1.789683 4 C pz 180 -1.785719 7 C s 466 -1.734356 17 H s Vector 300 Occ=0.000000D+00 E= 3.114314D+00 MO Center= 1.2D-01, -2.2D-02, -5.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.981903 7 C s 43 -2.697494 2 C s 184 -2.547205 7 C s 97 2.509249 4 C s 274 -1.980960 10 C pz 213 -1.895938 8 F s 362 -1.636341 13 C s 358 1.512152 13 C s 99 -1.487046 4 C py 201 1.464937 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.134745D+00 MO Center= 3.1D-01, -1.1D-01, 9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.796080 2 C s 184 2.740559 7 C s 188 -2.016121 7 C s 271 -1.906475 10 C s 287 -1.893269 10 C dxz 373 1.855409 13 C dxy 272 1.647271 10 C px 300 -1.501310 11 F s 376 1.394364 13 C dyz 275 1.150623 10 C s Vector 302 Occ=0.000000D+00 E= 3.149631D+00 MO Center= 6.9D-01, -2.7D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.177153 7 C s 329 1.902133 12 F s 273 -1.847760 10 C py 271 1.706851 10 C s 362 -1.658597 13 C s 376 1.664218 13 C dyz 288 -1.636368 10 C dyy 184 -1.457665 7 C s 289 1.385901 10 C dyz 372 -1.313096 13 C dxx Vector 303 Occ=0.000000D+00 E= 3.244460D+00 MO Center= -1.8D-02, -7.2D-02, 2.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.993379 10 C s 188 2.623585 7 C s 416 2.035365 15 F s 329 2.021017 12 F s 126 -1.855148 5 F s 185 -1.765118 7 C px 155 -1.728302 6 F s 445 1.734208 16 F s 362 -1.693328 13 C s 99 -1.665408 4 C py Vector 304 Occ=0.000000D+00 E= 3.308574D+00 MO Center= -5.3D-01, 7.9D-02, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.973463 7 C s 39 2.003244 2 C s 242 -1.994846 9 F s 101 -1.797824 4 C s 275 -1.547698 10 C s 97 1.409176 4 C s 466 1.329533 17 H s 99 -1.303953 4 C py 186 1.206204 7 C py 246 -1.168056 9 F s Vector 305 Occ=0.000000D+00 E= 3.329114D+00 MO Center= -1.3D-02, -6.5D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.244216 7 C s 300 1.093961 11 F s 100 1.072675 4 C pz 155 1.049325 6 F s 272 -0.971915 10 C px 35 -0.899487 2 C s 101 -0.857999 4 C s 466 0.824350 17 H s 159 0.795816 6 F s 112 -0.770595 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.348453D+00 MO Center= -1.1D+00, 5.6D-01, -7.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.885503 2 C dyz 38 1.501143 2 C pz 68 1.453915 3 F s 100 1.331647 4 C pz 55 1.296635 2 C dxz 42 1.233856 2 C pz 54 -0.977794 2 C dxy 155 0.927462 6 F s 10 -0.886407 1 F s 126 -0.874527 5 F s Vector 307 Occ=0.000000D+00 E= 3.363834D+00 MO Center= -1.3D-01, 1.2D-01, -7.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.461726 7 C s 101 -2.266317 4 C s 39 2.065010 2 C s 57 -1.583506 2 C dyz 10 1.358751 1 F s 275 1.338848 10 C s 100 -1.307738 4 C pz 300 -1.300803 11 F s 387 -1.301400 14 F s 185 1.261668 7 C px Vector 308 Occ=0.000000D+00 E= 3.385625D+00 MO Center= 1.4D-01, 1.9D-01, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.927468 4 C s 188 -2.508656 7 C s 39 -2.071789 2 C s 272 -1.950745 10 C px 300 1.923758 11 F s 275 -1.881978 10 C s 466 -1.487248 17 H s 271 1.289294 10 C s 41 1.257774 2 C py 445 1.203098 16 F s Vector 309 Occ=0.000000D+00 E= 3.400289D+00 MO Center= 7.8D-02, -8.9D-02, 6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.188123 10 C s 416 2.001845 15 F s 271 -1.848576 10 C s 374 -1.589449 13 C dxz 359 -1.529313 13 C px 39 -1.504920 2 C s 184 1.435605 7 C s 188 -1.374755 7 C s 186 1.269667 7 C py 360 -1.235858 13 C py Vector 310 Occ=0.000000D+00 E= 3.429304D+00 MO Center= 8.8D-02, -4.6D-02, 3.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.934694 4 C s 358 2.494859 13 C s 466 -1.987678 17 H s 184 -1.897380 7 C s 242 -1.605255 9 F s 39 -1.596932 2 C s 387 -1.586309 14 F s 187 -1.486183 7 C pz 360 -1.482241 13 C py 35 1.401560 2 C s Vector 311 Occ=0.000000D+00 E= 3.456164D+00 MO Center= -2.1D-02, -4.6D-02, -5.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.263203 4 C s 126 -1.780802 5 F s 300 -1.590134 11 F s 213 -1.564979 8 F s 39 -1.531171 2 C s 329 -1.523097 12 F s 274 -1.502213 10 C pz 242 -1.492521 9 F s 466 -1.420276 17 H s 35 1.401698 2 C s Vector 312 Occ=0.000000D+00 E= 3.460576D+00 MO Center= -1.3D+00, 7.0D-01, -7.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.476466 17 H s 188 2.405039 7 C s 55 1.938544 2 C dxz 358 1.792762 13 C s 40 -1.773032 2 C px 97 1.408436 4 C s 98 1.360338 4 C px 100 -1.281830 4 C pz 41 -1.261850 2 C py 445 -1.204254 16 F s Vector 313 Occ=0.000000D+00 E= 3.464139D+00 MO Center= -6.4D-01, 4.2D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.867207 13 C s 188 -1.691767 7 C s 376 1.643759 13 C dyz 43 1.620980 2 C s 41 1.454527 2 C py 98 -1.377352 4 C px 93 1.338138 4 C s 42 1.314241 2 C pz 97 -1.227189 4 C s 100 -1.203808 4 C pz Vector 314 Occ=0.000000D+00 E= 3.483008D+00 MO Center= -1.3D-01, 7.9D-02, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.382616 10 C s 373 2.388128 13 C dxy 101 -2.321720 4 C s 155 2.124050 6 F s 445 1.997834 16 F s 115 -1.625484 4 C dyz 358 -1.430019 13 C s 41 -1.417545 2 C py 359 1.423226 13 C px 68 1.336313 3 F s Vector 315 Occ=0.000000D+00 E= 3.517254D+00 MO Center= 1.2D-01, -2.2D-02, 6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.370432 7 C s 101 -4.261595 4 C s 376 -2.438182 13 C dyz 273 -1.730087 10 C py 300 -1.656906 11 F s 358 1.507695 13 C s 272 1.435366 10 C px 113 1.428027 4 C dxz 374 1.364427 13 C dxz 100 -1.357168 4 C pz Vector 316 Occ=0.000000D+00 E= 3.529910D+00 MO Center= 5.3D-01, -2.4D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.935295 10 C s 374 -2.364778 13 C dxz 362 -2.194253 13 C s 376 -1.954127 13 C dyz 271 1.614757 10 C s 361 -1.606408 13 C pz 267 -1.447020 10 C s 290 -1.367737 10 C dzz 360 1.339726 13 C py 373 1.307015 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.557915D+00 MO Center= 5.5D-01, -2.1D-01, 8.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.076673 7 C s 358 4.575692 13 C s 361 -4.442926 13 C pz 275 -4.329560 10 C s 274 -3.530625 10 C pz 271 -2.693397 10 C s 101 -1.951737 4 C s 272 1.940858 10 C px 377 1.843696 13 C dzz 287 1.711691 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571440D+00 MO Center= -1.2D+00, 5.6D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.441519 4 C s 188 -4.538013 7 C s 99 3.525357 4 C py 54 2.992053 2 C dxy 41 2.488733 2 C py 39 -2.445386 2 C s 43 -1.756165 2 C s 187 -1.506750 7 C pz 275 1.486604 10 C s 114 1.395039 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617452D+00 MO Center= -1.7D-01, -9.4D-02, -4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.482486 10 C s 185 3.166617 7 C px 187 2.773073 7 C pz 98 2.708551 4 C px 272 2.269204 10 C px 100 1.818502 4 C pz 111 1.784124 4 C dxx 97 1.769288 4 C s 200 1.576881 7 C dxz 274 1.532395 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630872D+00 MO Center= 1.7D-01, -2.2D-01, -4.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.661169 2 C s 188 2.572156 7 C s 185 1.895727 7 C px 43 -1.673178 2 C s 272 1.665572 10 C px 273 -1.632217 10 C py 112 -1.569507 4 C dxy 329 1.549555 12 F s 200 -1.487225 7 C dxz 202 1.421232 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.659413D+00 MO Center= -3.1D-02, -1.0D-01, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.947977 4 C s 43 -3.388024 2 C s 184 -3.147366 7 C s 98 2.825610 4 C px 274 -2.550436 10 C pz 112 2.295795 4 C dxy 287 2.300142 10 C dxz 188 -2.187090 7 C s 187 -2.087743 7 C pz 186 -2.032670 7 C py Vector 322 Occ=0.000000D+00 E= 3.670317D+00 MO Center= -6.4D-01, 4.2D-01, -5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.564866 4 C s 184 -4.091665 7 C s 39 4.044245 2 C s 40 3.060897 2 C px 43 -2.821064 2 C s 68 -2.229568 3 F s 466 2.185545 17 H s 329 2.027313 12 F s 36 1.980306 2 C px 99 -1.977731 4 C py Vector 323 Occ=0.000000D+00 E= 3.679987D+00 MO Center= -2.6D-01, 4.2D-02, -5.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.941777 7 C s 101 -2.360813 4 C s 115 -2.102015 4 C dyz 274 2.037483 10 C pz 126 -1.945463 5 F s 187 1.942870 7 C pz 287 -1.871884 10 C dxz 466 1.769908 17 H s 10 -1.506113 1 F s 272 1.417157 10 C px Vector 324 Occ=0.000000D+00 E= 3.697062D+00 MO Center= 9.6D-02, -7.4D-02, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.802951 4 C s 271 -2.561093 10 C s 289 2.437974 10 C dyz 185 1.811561 7 C px 43 -1.623482 2 C s 101 1.551969 4 C s 98 1.542025 4 C px 112 1.505483 4 C dxy 113 1.498856 4 C dxz 272 1.437337 10 C px Vector 325 Occ=0.000000D+00 E= 3.701480D+00 MO Center= -1.6D-01, 3.9D-03, -2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.854524 4 C s 275 -5.284231 10 C s 112 2.386286 4 C dxy 186 -2.168903 7 C py 43 -2.143146 2 C s 289 -2.069348 10 C dyz 115 1.960634 4 C dyz 185 -1.856033 7 C px 362 1.726789 13 C s 286 -1.645477 10 C dxy Vector 326 Occ=0.000000D+00 E= 3.721509D+00 MO Center= -2.8D-01, -8.3D-02, -4.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.428440 7 C s 113 -3.645018 4 C dxz 184 3.118695 7 C s 202 2.314295 7 C dyz 200 -2.038300 7 C dxz 275 -1.721732 10 C s 187 1.609824 7 C pz 289 1.575017 10 C dyz 57 1.247162 2 C dyz 126 -1.192907 5 F s Vector 327 Occ=0.000000D+00 E= 3.793943D+00 MO Center= 2.2D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.779520 10 C s 188 5.570726 7 C s 199 -2.956069 7 C dxy 198 -2.606924 7 C dxx 290 2.301866 10 C dzz 112 -2.215554 4 C dxy 300 -2.163929 11 F s 289 1.951361 10 C dyz 329 1.922668 12 F s 273 -1.761797 10 C py Vector 328 Occ=0.000000D+00 E= 3.824893D+00 MO Center= -1.1D-01, -6.6D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.794196 8 F s 242 -3.743571 9 F s 186 2.892006 7 C py 200 -2.726346 7 C dxz 115 2.251861 4 C dyz 466 2.215749 17 H s 188 2.138081 7 C s 100 -2.074620 4 C pz 182 2.067073 7 C py 68 -2.044025 3 F s Vector 329 Occ=0.000000D+00 E= 3.883627D+00 MO Center= -1.1D-01, -1.2D-02, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.656793 2 C s 466 2.281209 17 H s 40 2.127450 2 C px 242 1.950092 9 F s 358 -1.927458 13 C s 185 -1.905968 7 C px 99 -1.780389 4 C py 126 1.751882 5 F s 274 1.757311 10 C pz 213 -1.677846 8 F s Vector 330 Occ=0.000000D+00 E= 3.946342D+00 MO Center= -6.3D-01, 2.8D-01, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.259716 13 C s 275 -3.163093 10 C s 43 3.022192 2 C s 188 -2.807438 7 C s 445 -2.593013 16 F s 416 2.559541 15 F s 466 2.521382 17 H s 155 2.447037 6 F s 126 -2.262430 5 F s 359 -2.249166 13 C px Vector 331 Occ=0.000000D+00 E= 4.001015D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.400163 3 F s 10 -4.236952 1 F s 275 -3.781010 10 C s 14 2.520278 1 F s 72 -2.457550 3 F s 362 2.383047 13 C s 329 -2.041228 12 F s 38 1.806634 2 C pz 155 -1.794733 6 F s 184 -1.644171 7 C s Vector 332 Occ=0.000000D+00 E= 4.036772D+00 MO Center= 3.4D-01, -6.5D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.698404 14 F s 445 -4.616700 16 F s 101 -4.392015 4 C s 416 -3.157061 15 F s 43 2.555442 2 C s 360 2.521043 13 C py 188 2.444881 7 C s 356 2.448648 13 C py 275 -2.402512 10 C s 389 2.402637 14 F py Vector 333 Occ=0.000000D+00 E= 4.045979D+00 MO Center= 7.9D-01, -1.3D-02, 1.6D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.410839 15 F s 445 -4.508662 16 F s 184 -2.725945 7 C s 300 2.664917 11 F s 359 -1.790104 13 C px 271 -1.733490 10 C s 355 -1.701396 13 C px 433 -1.692479 15 F dyy 213 -1.515879 8 F s 374 -1.486393 13 C dxz Vector 334 Occ=0.000000D+00 E= 4.049261D+00 MO Center= -2.2D+00, 1.1D+00, -1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -3.512987 2 C pz 10 3.486841 1 F s 68 -2.844624 3 F s 271 -2.324035 10 C s 358 1.907295 13 C s 188 -1.718061 7 C s 275 1.612235 10 C s 101 1.548639 4 C s 72 -1.534705 3 F s 57 -1.288111 2 C dyz Vector 335 Occ=0.000000D+00 E= 4.091962D+00 MO Center= -6.3D-01, -1.9D-01, -8.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.021552 6 F s 275 -4.771040 10 C s 213 3.945988 8 F s 97 -3.539982 4 C s 362 3.522122 13 C s 126 -3.219497 5 F s 329 -2.862373 12 F s 242 -2.685515 9 F s 68 -2.500403 3 F s 188 2.266934 7 C s Vector 336 Occ=0.000000D+00 E= 4.119967D+00 MO Center= -1.3D-01, 3.0D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.190929 4 C s 188 -5.061236 7 C s 242 -4.580154 9 F s 43 -3.965091 2 C s 126 3.631174 5 F s 329 3.338614 12 F s 275 3.035353 10 C s 10 -2.952002 1 F s 416 2.888229 15 F s 68 -2.820274 3 F s Vector 337 Occ=0.000000D+00 E= 4.127188D+00 MO Center= -1.6D+00, 5.2D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.011567 2 C s 184 3.171163 7 C s 155 -1.832833 6 F s 199 -1.821917 7 C dxy 97 -1.765316 4 C s 35 -1.599969 2 C s 53 -1.581377 2 C dxx 101 1.518532 4 C s 112 -1.510266 4 C dxy 40 1.385332 2 C px Vector 338 Occ=0.000000D+00 E= 4.143187D+00 MO Center= 7.3D-01, -1.4D-01, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.975874 7 C s 275 -4.803235 10 C s 300 -4.576080 11 F s 416 4.157391 15 F s 358 -3.896741 13 C s 213 3.025061 8 F s 445 3.024246 16 F s 362 2.840133 13 C s 271 2.822728 10 C s 10 2.549384 1 F s Vector 339 Occ=0.000000D+00 E= 4.190257D+00 MO Center= 1.8D-01, -2.2D-01, -7.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.592569 11 F s 101 5.479876 4 C s 155 5.322307 6 F s 387 -4.132960 14 F s 68 2.971792 3 F s 275 -2.829222 10 C s 329 2.783451 12 F s 126 -2.506449 5 F s 100 2.416105 4 C pz 272 2.299981 10 C px Vector 340 Occ=0.000000D+00 E= 4.226394D+00 MO Center= 1.7D-01, -2.4D-01, -3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.809223 8 F s 242 -4.771124 9 F s 358 4.033747 13 C s 97 3.576570 4 C s 43 3.453063 2 C s 445 -3.442198 16 F s 155 -3.089596 6 F s 10 2.887995 1 F s 101 -2.826028 4 C s 362 -2.578109 13 C s Vector 341 Occ=0.000000D+00 E= 4.250692D+00 MO Center= 4.9D-01, 2.0D-01, 8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.901318 10 C s 329 -4.318970 12 F s 300 -4.046014 11 F s 68 -3.876975 3 F s 10 -3.397750 1 F s 155 -3.106066 6 F s 39 3.006044 2 C s 101 -2.565235 4 C s 213 -2.455029 8 F s 362 2.393039 13 C s Vector 342 Occ=0.000000D+00 E= 4.275243D+00 MO Center= 2.1D-01, -8.5D-02, 4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.935229 7 C s 445 3.366886 16 F s 97 -2.669232 4 C s 275 -2.542009 10 C s 213 -2.436215 8 F s 387 2.426290 14 F s 362 2.349911 13 C s 188 2.063027 7 C s 101 -1.982259 4 C s 68 1.876053 3 F s Vector 343 Occ=0.000000D+00 E= 4.286474D+00 MO Center= 1.2D-02, -3.0D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.947034 4 C s 184 -4.002415 7 C s 97 3.728043 4 C s 329 3.110278 12 F s 43 -2.488283 2 C s 126 -2.221670 5 F s 271 -2.129105 10 C s 188 -2.037408 7 C s 358 1.756368 13 C s 213 1.740995 8 F s Vector 344 Occ=0.000000D+00 E= 4.310909D+00 MO Center= -2.0D-01, -4.8D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.876689 4 C s 126 6.786666 5 F s 97 -5.098909 4 C s 184 -4.680128 7 C s 43 -4.627623 2 C s 271 4.492143 10 C s 329 -4.229086 12 F s 213 3.967873 8 F s 155 3.378983 6 F s 188 -2.316640 7 C s Vector 345 Occ=0.000000D+00 E= 4.324193D+00 MO Center= 3.4D-01, 4.3D-01, -5.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.150852 10 C s 184 -5.927545 7 C s 242 5.810586 9 F s 362 -3.784138 13 C s 329 3.711036 12 F s 188 3.453708 7 C s 300 2.778729 11 F s 101 -2.716523 4 C s 43 -2.217780 2 C s 271 -2.139302 10 C s Vector 346 Occ=0.000000D+00 E= 4.328867D+00 MO Center= -4.5D-01, 1.0D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.448458 7 C s 275 -10.451951 10 C s 184 -5.638811 7 C s 101 -4.908873 4 C s 445 -3.430642 16 F s 10 -3.145336 1 F s 242 3.102689 9 F s 362 2.935566 13 C s 213 2.819415 8 F s 191 2.236352 7 C pz Vector 347 Occ=0.000000D+00 E= 4.358302D+00 MO Center= 2.9D-02, -8.5D-02, -4.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.123610 4 C s 275 -12.901785 10 C s 362 8.773439 13 C s 43 -8.323166 2 C s 188 -4.030953 7 C s 103 3.128363 4 C py 300 -3.112893 11 F s 126 2.952214 5 F s 155 2.927936 6 F s 304 2.634621 11 F s Vector 348 Occ=0.000000D+00 E= 4.369323D+00 MO Center= 5.0D-01, -8.1D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.217619 7 C s 275 -13.506748 10 C s 101 -10.476658 4 C s 213 5.012471 8 F s 217 -3.283637 8 F s 191 3.002866 7 C pz 242 2.976592 9 F s 271 -2.731767 10 C s 102 -2.548083 4 C px 246 -2.341330 9 F s Vector 349 Occ=0.000000D+00 E= 4.377060D+00 MO Center= 3.1D-01, -3.5D-02, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.944980 7 C s 300 -3.377311 11 F s 271 3.260408 10 C s 97 -3.159840 4 C s 242 3.109941 9 F s 275 -2.978060 10 C s 213 -2.780547 8 F s 445 -2.460449 16 F s 362 -2.428866 13 C s 449 2.426837 16 F s Vector 350 Occ=0.000000D+00 E= 4.405009D+00 MO Center= -7.6D-02, -1.3D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.454041 10 C s 362 -4.715076 13 C s 188 3.553692 7 C s 242 -3.563426 9 F s 126 -2.824857 5 F s 358 -2.736302 13 C s 271 2.622673 10 C s 184 2.522395 7 C s 97 2.421354 4 C s 217 -2.230105 8 F s Vector 351 Occ=0.000000D+00 E= 4.417946D+00 MO Center= -2.7D-01, 3.0D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.691594 4 C s 275 -7.204517 10 C s 43 -5.719514 2 C s 97 3.559328 4 C s 329 -3.451642 12 F s 188 2.936570 7 C s 213 -2.513423 8 F s 39 -2.341098 2 C s 130 -2.150729 5 F s 126 2.034700 5 F s Vector 352 Occ=0.000000D+00 E= 4.429466D+00 MO Center= -2.3D-01, 2.0D-01, 9.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.075503 10 C s 101 6.012357 4 C s 362 -5.399455 13 C s 43 -5.328883 2 C s 329 4.873551 12 F s 126 4.824233 5 F s 333 -3.925330 12 F s 130 -3.757659 5 F s 184 -3.067842 7 C s 188 3.048168 7 C s Vector 353 Occ=0.000000D+00 E= 4.476339D+00 MO Center= -2.7D-01, 1.6D-02, -6.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.121229 2 C s 97 1.876927 4 C s 101 -1.885104 4 C s 213 1.824074 8 F s 358 -1.831402 13 C s 184 -1.775223 7 C s 181 -1.671721 7 C px 362 -1.653515 13 C s 275 1.644902 10 C s 271 -1.618554 10 C s Vector 354 Occ=0.000000D+00 E= 4.860438D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.641535 4 C s 43 -5.653282 2 C s 188 -2.316911 7 C s 184 1.560894 7 C s 275 -1.499506 10 C s 36 -1.417937 2 C px 103 1.379223 4 C py 467 1.347252 17 H s 469 -1.207091 17 H px 45 1.012228 2 C py Vector 355 Occ=0.000000D+00 E= 6.295844D+00 MO Center= 1.1D+00, -7.7D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.139828 7 C s 101 -2.528455 4 C s 278 1.954782 10 C pz 362 -1.883381 13 C s 43 1.333772 2 C s 275 -1.072803 10 C s 271 0.963553 10 C s 190 0.956295 7 C py 384 0.872446 14 F px 380 -0.704552 14 F px Vector 356 Occ=0.000000D+00 E= 6.313919D+00 MO Center= 3.6D-01, -3.9D-01, 4.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.693253 10 C s 188 -1.313560 7 C s 43 1.218314 2 C s 97 -0.875342 4 C s 103 -0.758634 4 C py 414 -0.757900 15 F py 213 -0.746279 8 F s 101 -0.730579 4 C s 186 -0.675261 7 C py 273 0.648251 10 C py Vector 357 Occ=0.000000D+00 E= 6.321522D+00 MO Center= -2.4D-01, 8.2D-01, -4.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.059970 7 C s 43 2.033420 2 C s 97 -1.639759 4 C s 39 1.545282 2 C s 101 -1.428151 4 C s 275 1.348068 10 C s 191 -0.891905 7 C pz 271 0.780500 10 C s 14 -0.713537 1 F s 189 -0.704536 7 C px Vector 358 Occ=0.000000D+00 E= 6.329588D+00 MO Center= -3.3D-01, 2.8D-01, 6.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.238931 2 C s 188 -2.218972 7 C s 43 1.698848 2 C s 72 -0.759788 3 F s 103 -0.733347 4 C py 102 0.724168 4 C px 14 -0.692117 1 F s 41 0.694301 2 C py 184 -0.692728 7 C s 35 -0.688725 2 C s Vector 359 Occ=0.000000D+00 E= 6.332269D+00 MO Center= 3.5D-01, -1.0D-01, 1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.690800 10 C s 43 -2.218248 2 C s 188 2.170858 7 C s 362 -2.141117 13 C s 97 -1.178577 4 C s 360 -1.128598 13 C py 189 -0.917752 7 C px 391 -0.902347 14 F s 449 0.757804 16 F s 103 0.752683 4 C py Vector 360 Occ=0.000000D+00 E= 6.344738D+00 MO Center= 1.3D-01, 2.4D-01, 4.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.439257 7 C s 275 -2.703843 10 C s 39 -2.432372 2 C s 101 -2.032242 4 C s 43 -1.676353 2 C s 102 -1.366972 4 C px 278 0.899299 10 C pz 276 0.795941 10 C px 184 0.758509 7 C s 35 0.673098 2 C s Vector 361 Occ=0.000000D+00 E= 6.354301D+00 MO Center= 1.5D-01, 1.7D-01, 8.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.092204 10 C s 362 -3.095921 13 C s 358 -2.457448 13 C s 188 -2.409307 7 C s 101 2.330517 4 C s 184 1.665860 7 C s 43 -1.596917 2 C s 39 -1.215411 2 C s 391 0.960767 14 F s 365 0.884117 13 C pz Vector 362 Occ=0.000000D+00 E= 6.366914D+00 MO Center= -7.6D-01, -1.5D-01, -9.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.556009 10 C s 101 -2.679587 4 C s 189 -2.669520 7 C px 278 -1.889193 10 C pz 188 -1.591415 7 C s 191 -1.540423 7 C pz 97 1.320838 4 C s 102 -1.109673 4 C px 39 -1.100653 2 C s 43 -0.968444 2 C s Vector 363 Occ=0.000000D+00 E= 6.379848D+00 MO Center= 7.6D-02, 2.4D-01, 3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.079203 4 C s 188 -2.616355 7 C s 275 -1.804523 10 C s 189 1.763454 7 C px 102 1.676517 4 C px 97 -1.117130 4 C s 184 1.061948 7 C s 39 1.009185 2 C s 43 -0.916164 2 C s 358 0.815138 13 C s Vector 364 Occ=0.000000D+00 E= 6.396188D+00 MO Center= -2.7D-01, 3.1D-01, -4.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.055095 10 C s 101 -2.012736 4 C s 188 -1.296819 7 C s 449 -1.175515 16 F s 189 -1.061742 7 C px 359 -0.963399 13 C px 362 -0.947565 13 C s 191 -0.904195 7 C pz 384 -0.715467 14 F px 42 -0.681619 2 C pz Vector 365 Occ=0.000000D+00 E= 6.397762D+00 MO Center= 5.5D-01, 6.5D-02, 1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.753332 4 C s 188 -2.447522 7 C s 362 -1.914194 13 C s 97 -1.716360 4 C s 39 1.664332 2 C s 275 1.490578 10 C s 358 -1.455291 13 C s 272 -0.911332 10 C px 304 0.825297 11 F s 391 0.787784 14 F s Vector 366 Occ=0.000000D+00 E= 6.404829D+00 MO Center= 4.5D-01, 3.4D-02, 9.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.578872 7 C s 101 2.516803 4 C s 275 2.168303 10 C s 271 -1.571964 10 C s 360 -1.139931 13 C py 362 -1.079089 13 C s 391 -1.049721 14 F s 43 -0.933362 2 C s 189 0.838523 7 C px 329 0.783740 12 F s Vector 367 Occ=0.000000D+00 E= 6.408972D+00 MO Center= 1.0D-01, 1.1D-02, -7.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.120149 13 C s 275 3.038367 10 C s 188 -1.817573 7 C s 271 -1.509205 10 C s 184 1.110829 7 C s 354 -0.896144 13 C s 43 -0.846937 2 C s 210 -0.762344 8 F px 420 -0.760126 15 F s 65 0.753074 3 F px Vector 368 Occ=0.000000D+00 E= 6.418231D+00 MO Center= -2.4D-01, -1.8D-02, -4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.926721 4 C s 188 -3.516877 7 C s 275 2.784473 10 C s 43 -1.865329 2 C s 362 -1.573091 13 C s 102 1.335321 4 C px 358 1.338671 13 C s 271 -1.228969 10 C s 184 -1.083369 7 C s 449 -0.868664 16 F s Vector 369 Occ=0.000000D+00 E= 6.421735D+00 MO Center= -1.1D-01, -6.7D-01, -5.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.082320 4 C s 275 -1.106959 10 C s 188 -0.961172 7 C s 98 -0.951498 4 C px 102 0.909976 4 C px 130 -0.828462 5 F s 189 0.823668 7 C px 152 -0.759158 6 F px 278 0.751055 10 C pz 99 -0.733318 4 C py Vector 370 Occ=0.000000D+00 E= 6.435048D+00 MO Center= 7.1D-02, -1.4D-01, -5.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.079596 7 C s 362 -1.713677 13 C s 184 -1.523081 7 C s 101 1.449879 4 C s 43 -1.319059 2 C s 130 -1.287726 5 F s 100 1.147791 4 C pz 333 -1.026934 12 F s 278 0.986476 10 C pz 191 0.966885 7 C pz Vector 371 Occ=0.000000D+00 E= 6.447311D+00 MO Center= 8.5D-01, 2.7D-02, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.396878 10 C s 188 -3.054981 7 C s 101 2.937751 4 C s 97 -2.026739 4 C s 43 -1.995310 2 C s 358 1.845138 13 C s 333 -1.299123 12 F s 271 -1.072345 10 C s 186 1.047575 7 C py 273 1.026750 10 C py Vector 372 Occ=0.000000D+00 E= 6.453034D+00 MO Center= 2.6D-01, -4.0D-01, 6.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.695456 13 C s 362 2.427142 13 C s 43 -2.108051 2 C s 271 1.818167 10 C s 101 1.626557 4 C s 246 -1.317402 9 F s 187 -1.165599 7 C pz 449 -1.070713 16 F s 275 -1.031837 10 C s 278 -0.998055 10 C pz Vector 373 Occ=0.000000D+00 E= 6.461248D+00 MO Center= -2.2D-02, -8.1D-02, -2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.461551 10 C s 358 2.866635 13 C s 101 -2.339913 4 C s 39 -1.945749 2 C s 362 -1.655840 13 C s 272 1.605249 10 C px 43 1.545831 2 C s 271 -1.505800 10 C s 103 -1.175453 4 C py 99 1.115150 4 C py Vector 374 Occ=0.000000D+00 E= 6.510310D+00 MO Center= -7.5D-01, 3.0D-01, 7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.145134 4 C s 188 -5.298155 7 C s 275 2.917746 10 C s 184 2.575405 7 C s 43 -1.725021 2 C s 362 -1.369671 13 C s 445 1.335792 16 F s 39 1.291468 2 C s 99 -1.132385 4 C py 102 1.123445 4 C px Vector 375 Occ=0.000000D+00 E= 6.521390D+00 MO Center= -9.3D-02, 1.5D-01, 6.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.773416 7 C s 275 -3.604785 10 C s 97 3.507085 4 C s 271 2.964379 10 C s 184 -2.357311 7 C s 101 -1.758986 4 C s 39 -1.738911 2 C s 130 -1.463124 5 F s 191 1.275976 7 C pz 358 -1.257310 13 C s Vector 376 Occ=0.000000D+00 E= 6.526867D+00 MO Center= 5.9D-01, -1.5D-01, -5.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.225322 10 C s 362 -1.600794 13 C s 185 1.497047 7 C px 246 -1.126456 9 F s 278 0.995532 10 C pz 186 0.911525 7 C py 328 -0.822251 12 F pz 304 -0.795104 11 F s 245 -0.775816 9 F pz 242 -0.768659 9 F s Vector 377 Occ=0.000000D+00 E= 6.549566D+00 MO Center= -3.0D-01, -2.6D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -4.882308 13 C s 275 4.640793 10 C s 101 4.030593 4 C s 188 3.369152 7 C s 43 -3.126407 2 C s 97 2.953553 4 C s 217 -2.332226 8 F s 184 2.179379 7 C s 39 1.796268 2 C s 246 -1.698049 9 F s Vector 378 Occ=0.000000D+00 E= 6.558568D+00 MO Center= -1.3D-02, -3.4D-01, -1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.466208 10 C s 362 -3.604535 13 C s 101 -3.405270 4 C s 188 2.610753 7 C s 184 2.328150 7 C s 271 1.857462 10 C s 358 -1.848966 13 C s 100 -1.541891 4 C pz 126 1.409098 5 F s 333 -1.413068 12 F s Vector 379 Occ=0.000000D+00 E= 6.573487D+00 MO Center= -4.2D-02, -3.0D-01, -6.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.006470 7 C s 275 -3.717560 10 C s 97 3.652845 4 C s 188 -2.538454 7 C s 271 -2.408502 10 C s 101 1.939857 4 C s 43 1.822960 2 C s 189 1.780360 7 C px 362 1.783655 13 C s 304 1.648406 11 F s Vector 380 Occ=0.000000D+00 E= 6.581912D+00 MO Center= 1.2D+00, -4.6D-02, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.168123 10 C s 188 -8.060080 7 C s 271 4.654229 10 C s 184 -3.934304 7 C s 101 3.677378 4 C s 362 -3.159251 13 C s 333 -1.572390 12 F s 304 -1.459759 11 F s 267 -1.271304 10 C s 191 -1.185594 7 C pz Vector 381 Occ=0.000000D+00 E= 6.619017D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.220726 4 C s 43 -5.416231 2 C s 39 -4.840139 2 C s 97 3.791316 4 C s 184 1.480650 7 C s 271 -1.441629 10 C s 103 1.407945 4 C py 358 1.334926 13 C s 14 1.179979 1 F s 186 1.183356 7 C py Vector 382 Occ=0.000000D+00 E= 6.740578D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.261355 7 C s 275 -2.150069 10 C s 271 -1.499799 10 C s 101 1.453853 4 C s 97 1.377930 4 C s 184 1.276007 7 C s 43 -1.201677 2 C s 9 1.002382 1 F pz 39 -0.995485 2 C s 5 -0.744093 1 F pz Vector 383 Occ=0.000000D+00 E= 6.777658D+00 MO Center= 6.0D-01, -6.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.159630 4 C s 385 -1.086553 14 F py 97 1.007281 4 C s 188 -0.829760 7 C s 360 0.800898 13 C py 381 0.803265 14 F py 356 -0.648758 13 C py 391 0.629275 14 F s 273 -0.605685 10 C py 327 0.566211 12 F py Vector 384 Occ=0.000000D+00 E= 6.814198D+00 MO Center= 3.1D-01, -3.8D-01, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.879024 4 C pz 273 -0.759588 10 C py 184 0.747373 7 C s 290 0.688474 10 C dzz 329 0.664323 12 F s 211 -0.645289 8 F py 185 -0.640029 7 C px 297 -0.635444 11 F px 362 -0.615285 13 C s 39 -0.608517 2 C s Vector 385 Occ=0.000000D+00 E= 6.829074D+00 MO Center= 2.9D-01, -7.6D-02, 1.7D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.425277 7 C s 184 1.799170 7 C s 101 -1.528323 4 C s 358 -1.157249 13 C s 271 1.106804 10 C s 442 -1.030242 16 F px 362 -0.940670 13 C s 97 -0.903940 4 C s 186 -0.849478 7 C py 355 -0.842844 13 C px Vector 386 Occ=0.000000D+00 E= 6.882510D+00 MO Center= 2.2D-01, -9.5D-02, -5.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.551861 7 C s 101 -2.849093 4 C s 275 -2.248410 10 C s 43 0.964389 2 C s 184 0.894710 7 C s 115 -0.781710 4 C dyz 297 -0.728542 11 F px 327 0.671433 12 F py 276 0.656931 10 C px 200 0.639804 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.941468D+00 MO Center= 4.9D-01, -4.0D-01, -3.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.007510 2 C s 358 -0.989955 13 C s 211 0.902672 8 F py 362 0.782058 13 C s 288 0.734840 10 C dyy 99 0.719988 4 C py 241 -0.714963 9 F pz 190 -0.707068 7 C py 327 0.689166 12 F py 97 0.683534 4 C s Vector 388 Occ=0.000000D+00 E= 8.667919D+00 MO Center= 8.4D-01, -2.2D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.402949 13 C s 271 -10.008982 10 C s 184 3.625196 7 C s 354 3.197973 13 C s 372 -3.010931 13 C dxx 375 -3.011420 13 C dyy 377 -2.957300 13 C dzz 366 -2.453720 13 C dxx 369 -2.453049 13 C dyy 371 -2.409712 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677132D+00 MO Center= -2.5D-02, -3.2D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.150747 7 C s 97 -8.824418 4 C s 358 -4.829938 13 C s 271 -3.611543 10 C s 180 2.786478 7 C s 203 -2.740603 7 C dzz 198 -2.704931 7 C dxx 201 -2.684272 7 C dyy 39 2.500182 2 C s 195 -2.194463 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.699988D+00 MO Center= -1.1D+00, 6.5D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.574124 2 C s 97 -6.230649 4 C s 271 4.748698 10 C s 184 -4.352521 7 C s 35 3.408680 2 C s 53 -3.010576 2 C dxx 58 -2.865790 2 C dzz 56 -2.847704 2 C dyy 101 -2.653400 4 C s 47 -2.485797 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722740D+00 MO Center= -6.1D-01, 2.3D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.966535 4 C s 271 -5.183358 10 C s 39 5.087723 2 C s 358 -3.744022 13 C s 35 3.150565 2 C s 93 2.812313 4 C s 101 -2.165720 4 C s 114 -2.142601 4 C dyy 267 -2.142783 10 C s 116 -2.123940 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772160D+00 MO Center= 2.9D-01, -1.7D-01, -2.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.665430 7 C s 271 6.456269 10 C s 97 4.090401 4 C s 180 3.299988 7 C s 267 3.114502 10 C s 93 2.494372 4 C s 192 -1.947021 7 C dxx 197 -1.929184 7 C dzz 198 -1.935612 7 C dxx 203 -1.917861 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983685D+00 MO Center= 4.1D-01, -3.5D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.662497 4 C s 188 -1.216147 7 C s 275 1.055421 10 C s 397 -0.945958 14 F dxz 39 -0.937464 2 C s 271 0.925709 10 C s 457 0.772463 16 F dyz 184 -0.761791 7 C s 101 0.603881 4 C s 428 -0.585303 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.992984D+00 MO Center= 8.0D-01, -7.5D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 -0.736254 15 F dyz 97 0.688563 4 C s 271 0.635284 10 C s 188 0.570061 7 C s 395 0.566469 14 F dxx 39 -0.546952 2 C s 400 -0.540454 14 F dzz 251 -0.526412 9 F dxy 425 0.479295 15 F dxy 43 -0.472809 2 C s Vector 395 Occ=0.000000D+00 E= 9.008012D+00 MO Center= 3.1D-01, 8.2D-02, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.386109 2 C s 358 -1.033054 13 C s 188 -0.810215 7 C s 457 0.807862 16 F dyz 97 -0.730155 4 C s 425 0.731224 15 F dxy 184 -0.685767 7 C s 454 0.654556 16 F dxy 271 0.570243 10 C s 14 -0.566750 1 F s Vector 396 Occ=0.000000D+00 E= 9.010258D+00 MO Center= -1.1D+00, 3.1D-02, -8.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.398729 7 C s 97 -0.913242 4 C s 101 -0.815529 4 C s 184 0.676790 7 C s 136 0.584993 5 F dxz 138 -0.581082 5 F dyz 167 -0.562370 6 F dyz 78 0.478873 3 F dxz 165 0.452927 6 F dxz 187 0.452200 7 C pz Vector 397 Occ=0.000000D+00 E= 9.010702D+00 MO Center= 1.1D-01, -1.0D-01, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.894582 13 C s 39 0.716360 2 C s 78 -0.563513 3 F dxz 271 -0.451766 10 C s 136 0.449115 5 F dxz 425 0.448997 15 F dxy 312 -0.444866 11 F dyz 254 0.440027 9 F dyz 273 0.421990 10 C py 77 -0.391321 3 F dxy Vector 398 Occ=0.000000D+00 E= 9.021229D+00 MO Center= 8.4D-01, 1.8D-01, -3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.329551 13 C s 97 1.144800 4 C s 39 1.054659 2 C s 188 1.028680 7 C s 312 -0.985256 11 F dyz 339 0.894367 12 F dxz 362 -0.785600 13 C s 275 0.634255 10 C s 213 0.556766 8 F s 318 0.480268 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023757D+00 MO Center= 4.9D-01, -3.2D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.808244 9 F dxy 39 0.762644 2 C s 223 0.752750 8 F dxz 188 -0.675938 7 C s 275 0.666784 10 C s 271 0.612616 10 C s 101 0.544671 4 C s 126 0.463627 5 F s 329 0.441635 12 F s 78 -0.421271 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025235D+00 MO Center= 3.1D-01, -1.8D-01, 8.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.919579 4 C s 188 0.864505 7 C s 184 0.601491 7 C s 312 -0.586095 11 F dyz 164 0.559205 6 F dxy 358 -0.538737 13 C s 35 0.491054 2 C s 426 0.446923 15 F dxz 135 -0.432034 5 F dxy 165 -0.433335 6 F dxz Vector 401 Occ=0.000000D+00 E= 9.067799D+00 MO Center= -2.0D-01, 5.4D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.685144 10 C s 80 0.570648 3 F dyz 362 0.536727 13 C s 101 -0.516236 4 C s 39 -0.508921 2 C s 72 0.458842 3 F s 164 0.453714 6 F dxy 77 0.444327 3 F dxy 285 -0.437874 10 C dxx 19 -0.418567 1 F dxy Vector 402 Occ=0.000000D+00 E= 9.083633D+00 MO Center= -2.2D-02, -3.3D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.969559 10 C s 358 0.882432 13 C s 135 0.549784 5 F dxy 251 -0.513270 9 F dxy 101 -0.475820 4 C s 39 -0.453989 2 C s 362 -0.439926 13 C s 223 0.430672 8 F dxz 187 -0.423808 7 C pz 164 -0.409619 6 F dxy Vector 403 Occ=0.000000D+00 E= 9.086673D+00 MO Center= -5.1D-01, 8.3D-01, -8.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.210918 10 C s 271 1.155124 10 C s 77 0.864504 3 F dxy 43 -0.834273 2 C s 101 0.792635 4 C s 362 -0.697366 13 C s 80 0.634011 3 F dyz 19 -0.627914 1 F dxy 246 -0.562672 9 F s 180 -0.518060 7 C s Vector 404 Occ=0.000000D+00 E= 9.097904D+00 MO Center= 4.1D-01, -6.3D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.896002 14 F dxy 397 0.871636 14 F dxz 39 -0.610824 2 C s 180 0.572984 7 C s 402 -0.453499 14 F dxy 403 -0.450544 14 F dxz 164 0.434554 6 F dxy 428 -0.432588 15 F dyz 454 -0.424286 16 F dxy 358 -0.412086 13 C s Vector 405 Occ=0.000000D+00 E= 9.105862D+00 MO Center= 3.3D-01, 6.7D-02, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.063363 7 C s 39 -0.850499 2 C s 101 -0.705546 4 C s 455 0.676371 16 F dxz 275 0.637405 10 C s 180 0.602534 7 C s 362 -0.520470 13 C s 339 -0.508878 12 F dxz 271 0.497161 10 C s 397 0.457240 14 F dxz Vector 406 Occ=0.000000D+00 E= 9.113988D+00 MO Center= -8.3D-01, 2.9D-01, -3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.511566 13 C s 184 0.836560 7 C s 97 -0.745190 4 C s 19 0.679668 1 F dxy 180 -0.616639 7 C s 185 -0.508276 7 C px 333 -0.498432 12 F s 466 0.487305 17 H s 43 0.478048 2 C s 135 -0.413855 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119127D+00 MO Center= -7.1D-01, 4.5D-01, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.293659 4 C s 19 -1.069362 1 F dxy 358 -0.990561 13 C s 362 -0.777511 13 C s 164 -0.736089 6 F dxy 275 0.713182 10 C s 101 0.647246 4 C s 271 0.624542 10 C s 25 0.557446 1 F dxy 77 -0.550630 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.125842D+00 MO Center= 6.3D-01, -2.7D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.645102 4 C s 358 -1.590251 13 C s 271 1.245565 10 C s 93 0.636532 4 C s 354 0.623432 13 C s 189 0.536557 7 C px 275 -0.514717 10 C s 217 -0.494767 8 F s 43 -0.489004 2 C s 372 0.487354 13 C dxx Vector 409 Occ=0.000000D+00 E= 9.134210D+00 MO Center= -3.4D-01, -1.9D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.342348 10 C s 101 1.001712 4 C s 362 -0.769023 13 C s 338 -0.661962 12 F dxy 43 -0.632818 2 C s 188 -0.632911 7 C s 39 -0.618783 2 C s 97 -0.603656 4 C s 223 -0.520603 8 F dxz 100 -0.507484 4 C pz Vector 410 Occ=0.000000D+00 E= 9.140850D+00 MO Center= 7.8D-01, 1.5D-01, -5.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.372832 10 C s 43 0.835345 2 C s 39 0.762645 2 C s 309 -0.717429 11 F dxy 186 -0.707494 7 C py 251 0.691095 9 F dxy 252 0.649093 9 F dxz 101 -0.613390 4 C s 225 0.606102 8 F dyz 362 -0.589542 13 C s Vector 411 Occ=0.000000D+00 E= 9.147538D+00 MO Center= 5.1D-01, -1.9D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.786281 4 C s 358 1.012714 13 C s 43 -0.807694 2 C s 188 0.680641 7 C s 184 -0.648338 7 C s 354 -0.635530 13 C s 304 0.619134 11 F s 271 -0.557457 10 C s 339 -0.526823 12 F dxz 101 0.449389 4 C s Vector 412 Occ=0.000000D+00 E= 9.148442D+00 MO Center= -4.7D-01, 2.2D-01, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.662599 4 C s 39 -0.759587 2 C s 35 0.714761 2 C s 358 -0.674032 13 C s 77 -0.664957 3 F dxy 184 0.659322 7 C s 354 0.614308 13 C s 93 -0.550838 4 C s 19 -0.514882 1 F dxy 164 0.493472 6 F dxy Vector 413 Occ=0.000000D+00 E= 9.163318D+00 MO Center= -5.1D-01, 8.1D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.612850 4 C s 39 -1.142435 2 C s 97 1.099171 4 C s 358 0.828451 13 C s 42 -0.627394 2 C pz 43 -0.627720 2 C s 338 -0.613596 12 F dxy 188 -0.573348 7 C s 19 -0.533029 1 F dxy 81 -0.482563 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172528D+00 MO Center= 1.8D-01, -2.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.807549 10 C s 267 -1.251192 10 C s 275 1.111069 10 C s 39 0.657322 2 C s 304 -0.578465 11 F s 101 -0.563865 4 C s 333 -0.538871 12 F s 288 -0.506526 10 C dyy 184 -0.500920 7 C s 285 -0.498346 10 C dxx Vector 415 Occ=0.000000D+00 E= 9.182525D+00 MO Center= -1.5D-01, 5.0D-02, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.386122 7 C s 97 -1.658604 4 C s 180 -1.148676 7 C s 271 -0.928145 10 C s 100 -0.882338 4 C pz 101 0.808696 4 C s 358 -0.788322 13 C s 201 -0.757420 7 C dyy 275 0.733337 10 C s 203 -0.713815 7 C dzz Vector 416 Occ=0.000000D+00 E= 9.185802D+00 MO Center= 4.8D-02, 1.0D-01, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.099817 7 C s 271 -1.814750 10 C s 180 -1.115881 7 C s 272 0.898189 10 C px 97 -0.820743 4 C s 198 -0.607929 7 C dxx 338 -0.604896 12 F dxy 201 -0.589833 7 C dyy 100 0.579807 4 C pz 203 -0.553050 7 C dzz Vector 417 Occ=0.000000D+00 E= 9.215736D+00 MO Center= 5.8D-02, -2.4D-01, -4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.007937 2 C s 271 -1.931956 10 C s 358 -1.543407 13 C s 186 -0.891404 7 C py 97 0.784429 4 C s 35 -0.779369 2 C s 187 0.728487 7 C pz 275 -0.702508 10 C s 242 0.686906 9 F s 267 0.672946 10 C s Vector 418 Occ=0.000000D+00 E= 9.221473D+00 MO Center= 3.7D-01, -3.6D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.562816 4 C s 188 2.331277 7 C s 271 2.283316 10 C s 358 -1.240148 13 C s 275 -0.950063 10 C s 223 0.892451 8 F dxz 93 -0.827815 4 C s 101 -0.795274 4 C s 155 -0.779330 6 F s 300 -0.745758 11 F s Vector 419 Occ=0.000000D+00 E= 9.225616D+00 MO Center= -5.6D-02, -1.4D-01, 6.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.524208 10 C s 97 -2.233011 4 C s 358 -1.287477 13 C s 101 1.085846 4 C s 267 -0.989129 10 C s 93 0.889545 4 C s 275 -0.832577 10 C s 242 0.775094 9 F s 185 -0.770066 7 C px 213 -0.745246 8 F s Vector 420 Occ=0.000000D+00 E= 9.241705D+00 MO Center= 6.0D-01, -2.7D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.710000 10 C s 97 1.622927 4 C s 184 -1.286011 7 C s 275 -0.877065 10 C s 457 0.821415 16 F dyz 359 -0.798723 13 C px 399 -0.674531 14 F dyz 101 0.654469 4 C s 420 0.595750 15 F s 267 0.577767 10 C s Vector 421 Occ=0.000000D+00 E= 9.258128D+00 MO Center= 7.0D-01, -1.3D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.150897 7 C s 275 0.946198 10 C s 271 -0.929026 10 C s 455 0.834442 16 F dxz 428 0.770475 15 F dyz 329 0.742379 12 F s 188 -0.669852 7 C s 399 -0.642549 14 F dyz 396 0.518172 14 F dxy 454 -0.503110 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299247D+00 MO Center= -9.7D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.671662 4 C s 39 1.655167 2 C s 271 -1.012880 10 C s 93 -0.736282 4 C s 78 0.730850 3 F dxz 80 -0.711230 3 F dyz 184 -0.690891 7 C s 275 0.665049 10 C s 40 0.633547 2 C px 20 -0.600148 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308106D+00 MO Center= -1.2D+00, 3.0D-01, -6.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.113327 10 C s 184 -1.690859 7 C s 358 -1.357414 13 C s 97 1.248441 4 C s 20 -0.707136 1 F dxz 267 -0.568153 10 C s 180 0.559247 7 C s 19 -0.547489 1 F dxy 225 0.548758 8 F dyz 93 -0.490518 4 C s Vector 424 Occ=0.000000D+00 E= 9.317832D+00 MO Center= 2.2D-01, 8.5D-03, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.535069 7 C s 39 -0.725954 2 C s 274 0.707913 10 C pz 341 -0.660323 12 F dyz 271 -0.562275 10 C s 180 -0.526136 7 C s 310 -0.524290 11 F dxz 222 0.521053 8 F dxy 251 -0.522528 9 F dxy 20 0.499838 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.339535D+00 MO Center= 4.2D-01, 1.8D-01, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.255141 7 C s 97 -1.064939 4 C s 341 0.883201 12 F dyz 362 -0.632030 13 C s 347 -0.571177 12 F dyz 358 0.571538 13 C s 180 -0.568270 7 C s 101 0.545814 4 C s 225 -0.540716 8 F dyz 310 -0.509383 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374879D+00 MO Center= 2.7D-01, -3.7D-01, 3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.319359 7 C s 39 -1.520585 2 C s 271 1.516197 10 C s 358 -1.124231 13 C s 180 -0.997848 7 C s 310 0.850131 11 F dxz 267 -0.770493 10 C s 35 0.641397 2 C s 316 -0.563127 11 F dxz 399 -0.561180 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.422603D+00 MO Center= 6.9D-01, -3.4D-01, 9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.474422 10 C s 184 -2.245464 7 C s 97 -1.485381 4 C s 39 1.298829 2 C s 267 -1.181584 10 C s 180 1.056664 7 C s 399 -0.699221 14 F dyz 310 -0.656766 11 F dxz 358 0.572282 13 C s 455 -0.560336 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.431828D+00 MO Center= 1.8D-01, 2.8D-01, -6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.160410 4 C s 271 -0.982453 10 C s 188 -0.914963 7 C s 275 -0.855032 10 C s 184 0.761641 7 C s 289 -0.759358 10 C dyz 185 -0.718884 7 C px 310 -0.704094 11 F dxz 55 -0.657562 2 C dxz 115 0.583295 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.454044D+00 MO Center= 7.1D-01, -3.2D-01, -2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.061447 4 C s 358 1.190562 13 C s 271 -1.106535 10 C s 184 -1.048980 7 C s 222 -1.053513 8 F dxy 341 -1.001195 12 F dyz 93 -0.869893 4 C s 228 0.723998 8 F dxy 347 0.691787 12 F dyz 188 0.615722 7 C s Vector 430 Occ=0.000000D+00 E= 9.512637D+00 MO Center= -5.4D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.686488 7 C s 275 -1.246694 10 C s 115 1.121750 4 C dyz 113 -0.846311 4 C dxz 39 -0.743930 2 C s 57 0.685905 2 C dyz 199 0.646490 7 C dxy 200 -0.646177 7 C dxz 271 0.615831 10 C s 55 -0.602144 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549295D+00 MO Center= -6.8D-01, 9.0D-02, -8.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.008667 4 C s 188 1.982979 7 C s 39 -1.936238 2 C s 184 -1.894915 7 C s 101 -1.093471 4 C s 271 0.941443 10 C s 358 -0.942518 13 C s 116 -0.855988 4 C dzz 58 0.770763 2 C dzz 165 -0.737790 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579817D+00 MO Center= 3.1D-01, 5.2D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.861811 10 C s 271 -1.229610 10 C s 101 -1.172545 4 C s 97 1.052467 4 C s 358 0.936613 13 C s 39 -0.867856 2 C s 188 -0.839041 7 C s 184 0.833855 7 C s 286 -0.825584 10 C dxy 338 0.803927 12 F dxy Vector 433 Occ=0.000000D+00 E= 9.604423D+00 MO Center= 6.7D-02, 2.2D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.545886 4 C s 39 -1.058660 2 C s 338 -0.823555 12 F dxy 271 -0.795652 10 C s 286 0.788085 10 C dxy 225 -0.774113 8 F dyz 202 0.705506 7 C dyz 344 0.635757 12 F dxy 112 -0.630955 4 C dxy 267 0.628610 10 C s Vector 434 Occ=0.000000D+00 E= 9.610248D+00 MO Center= -4.5D-01, -3.0D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.234528 4 C s 200 1.012122 7 C dxz 112 -0.896824 4 C dxy 113 0.841956 4 C dxz 93 -0.793233 4 C s 202 -0.707621 7 C dyz 225 0.681455 8 F dyz 39 -0.676139 2 C s 289 -0.675897 10 C dyz 252 -0.562470 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.656877D+00 MO Center= 6.5D-01, -2.8D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.336869 13 C s 373 -1.204715 13 C dxy 372 -0.924864 13 C dxx 396 0.921293 14 F dxy 416 0.910689 15 F s 402 -0.740297 14 F dxy 290 0.723324 10 C dzz 287 0.662961 10 C dxz 426 -0.641360 15 F dxz 419 -0.586268 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674987D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.212896 13 C dyz 455 1.022830 16 F dxz 184 0.973154 7 C s 445 0.862636 16 F s 461 -0.859899 16 F dxz 289 0.839745 10 C dyz 399 -0.813534 14 F dyz 373 0.785899 13 C dxy 275 0.776302 10 C s 271 -0.761943 10 C s Vector 437 Occ=0.000000D+00 E= 9.737492D+00 MO Center= 7.4D-03, -1.4D-01, 6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.869684 13 C s 184 2.704740 7 C s 271 -2.365464 10 C s 275 2.349142 10 C s 362 -1.592773 13 C s 97 -1.521834 4 C s 375 -1.422324 13 C dyy 39 1.336546 2 C s 372 -1.305270 13 C dxx 101 -1.275202 4 C s Vector 438 Occ=0.000000D+00 E= 9.756362D+00 MO Center= -6.4D-01, 3.1D-01, -3.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.577988 13 C s 39 -2.991917 2 C s 275 1.974060 10 C s 97 1.614777 4 C s 271 -1.318859 10 C s 68 -1.294706 3 F s 362 -1.272968 13 C s 375 -1.272552 13 C dyy 372 -1.203454 13 C dxx 58 1.102859 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775314D+00 MO Center= -1.2D+00, 1.6D+00, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.036504 1 F s 101 1.764719 4 C s 68 -1.630101 3 F s 42 -1.614896 2 C pz 100 -1.266702 4 C pz 43 -1.207583 2 C s 22 -1.129898 1 F dyz 38 -1.131928 2 C pz 188 1.134566 7 C s 57 -1.115341 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.796809D+00 MO Center= 4.6D-01, -7.0D-02, -1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.044002 11 F s 362 1.645150 13 C s 188 -1.586006 7 C s 275 -1.575057 10 C s 329 -1.499822 12 F s 155 1.365832 6 F s 273 1.347192 10 C py 97 -1.174855 4 C s 304 1.177536 11 F s 43 1.159082 2 C s Vector 441 Occ=0.000000D+00 E= 9.806708D+00 MO Center= 3.3D-01, 2.5D-01, 8.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.637710 12 F s 126 -1.763906 5 F s 273 -1.744031 10 C py 242 1.505553 9 F s 100 1.458687 4 C pz 331 -1.390755 12 F py 155 1.247955 6 F s 416 1.215514 15 F s 186 -1.190510 7 C py 333 1.187973 12 F s Vector 442 Occ=0.000000D+00 E= 9.819813D+00 MO Center= -3.4D-02, -1.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.724860 10 C s 126 2.183359 5 F s 300 1.779059 11 F s 100 -1.433111 4 C pz 416 1.294280 15 F s 272 -1.279920 10 C px 285 -1.203459 10 C dxx 184 -1.121133 7 C s 101 -1.060008 4 C s 288 -1.031000 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.833065D+00 MO Center= 3.3D-01, -9.3D-01, -6.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.929704 8 F s 186 2.389475 7 C py 39 -1.891958 2 C s 242 -1.692357 9 F s 271 -1.675139 10 C s 97 1.539545 4 C s 215 1.518908 8 F py 184 1.316424 7 C s 201 -1.244177 7 C dyy 101 -1.181859 4 C s Vector 444 Occ=0.000000D+00 E= 9.849142D+00 MO Center= -2.0D-01, -3.7D-01, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.185233 4 C s 155 1.953771 6 F s 387 1.643572 14 F s 360 1.470587 13 C py 68 1.135651 3 F s 271 -1.130073 10 C s 445 -1.132061 16 F s 116 -1.109309 4 C dzz 300 -1.041796 11 F s 100 0.974951 4 C pz Vector 445 Occ=0.000000D+00 E= 9.856640D+00 MO Center= 7.0D-01, -1.6D-01, 2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.292866 7 C s 242 2.600946 9 F s 416 -2.075840 15 F s 358 -2.025051 13 C s 187 1.689921 7 C pz 359 1.688202 13 C px 101 -1.457149 4 C s 43 1.422577 2 C s 203 -1.302964 7 C dzz 449 1.210664 16 F s Vector 446 Occ=0.000000D+00 E= 9.867829D+00 MO Center= 5.1D-01, -3.7D-01, 1.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.231777 7 C s 184 -1.734549 7 C s 213 -1.630968 8 F s 445 1.612323 16 F s 271 1.548979 10 C s 242 -1.509636 9 F s 300 1.207834 11 F s 362 -1.015567 13 C s 201 0.993604 7 C dyy 359 0.993956 13 C px Vector 447 Occ=0.000000D+00 E= 9.878322D+00 MO Center= 6.7D-01, -3.0D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.502440 10 C s 97 -2.179832 4 C s 275 -2.154954 10 C s 300 1.863688 11 F s 387 1.845277 14 F s 155 -1.406146 6 F s 272 -1.316609 10 C px 329 1.309359 12 F s 285 -1.296432 10 C dxx 358 -1.245506 13 C s Vector 448 Occ=0.000000D+00 E= 2.298733D+01 MO Center= -9.2D-01, 1.1D+00, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.669844 10 C s 64 5.594734 3 F s 101 -4.514766 4 C s 188 4.311019 7 C s 6 -4.227015 1 F s 68 3.909707 3 F s 10 -3.032169 1 F s 362 2.640798 13 C s 383 2.579713 14 F s 43 2.331767 2 C s Vector 449 Occ=0.000000D+00 E= 2.301736D+01 MO Center= 1.2D+00, 8.3D-03, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.686266 15 F s 416 4.949681 15 F s 441 -3.926015 16 F s 445 -2.870181 16 F s 424 -2.699919 15 F dxx 427 -2.685737 15 F dyy 429 -2.695991 15 F dzz 296 2.558730 11 F s 275 -2.475499 10 C s 433 -2.281907 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306140D+01 MO Center= 2.4D-01, -4.8D-01, 1.4D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.646031 14 F s 101 -5.105997 4 C s 387 4.249549 14 F s 441 -3.282286 16 F s 412 -3.128378 15 F s 445 -2.382017 16 F s 6 2.362901 1 F s 64 -2.361370 3 F s 416 -2.341927 15 F s 395 -2.282771 14 F dxx Vector 451 Occ=0.000000D+00 E= 2.316538D+01 MO Center= -1.3D-01, -1.6D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.166686 6 F s 296 4.284084 11 F s 155 3.967731 6 F s 300 3.338426 11 F s 64 -3.311992 3 F s 188 -3.127912 7 C s 101 2.740452 4 C s 68 -2.396154 3 F s 43 -2.244708 2 C s 163 -2.093926 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323268D+01 MO Center= -1.7D-01, 1.4D-01, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.693339 9 F s 242 4.170168 9 F s 6 4.045118 1 F s 209 -3.211642 8 F s 10 2.995592 1 F s 213 -2.869936 8 F s 43 2.578602 2 C s 151 2.361115 6 F s 64 2.260207 3 F s 155 2.127724 6 F s Vector 453 Occ=0.000000D+00 E= 2.327703D+01 MO Center= 3.7D-01, 1.1D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.594643 11 F s 300 4.074993 11 F s 325 -3.181997 12 F s 64 2.978871 3 F s 151 -2.992599 6 F s 329 -2.853807 12 F s 155 -2.678253 6 F s 122 2.636854 5 F s 43 2.534863 2 C s 126 2.521440 5 F s Vector 454 Occ=0.000000D+00 E= 2.331191D+01 MO Center= -1.1D-01, -2.3D-01, 4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.937159 8 F s 6 3.773832 1 F s 213 3.612847 8 F s 383 3.537498 14 F s 275 -3.373926 10 C s 10 3.230766 1 F s 441 3.081402 16 F s 188 2.947781 7 C s 387 2.926042 14 F s 445 2.503575 16 F s Vector 455 Occ=0.000000D+00 E= 2.336426D+01 MO Center= 6.1D-02, -1.5D-01, 7.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.975158 16 F s 445 4.140502 16 F s 383 3.291527 14 F s 238 3.243699 9 F s 242 2.989128 9 F s 387 2.728084 14 F s 6 -2.691425 1 F s 362 2.670813 13 C s 209 -2.404026 8 F s 213 -2.174523 8 F s Vector 456 Occ=0.000000D+00 E= 2.348594D+01 MO Center= 1.4D-01, -4.7D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.704157 7 C s 101 -9.565264 4 C s 275 -8.537358 10 C s 209 4.070533 8 F s 238 3.978058 9 F s 122 -3.669965 5 F s 213 3.358592 8 F s 242 3.274253 9 F s 126 -3.183172 5 F s 325 -3.073045 12 F s Vector 457 Occ=0.000000D+00 E= 2.352047D+01 MO Center= -2.7D-01, -1.2D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.512440 10 C s 101 11.320840 4 C s 43 -6.302426 2 C s 122 5.086948 5 F s 362 5.015456 13 C s 126 4.829293 5 F s 325 -4.198163 12 F s 329 -3.952906 12 F s 151 3.085462 6 F s 97 -3.060763 4 C s Vector 458 Occ=0.000000D+00 E= 2.355045D+01 MO Center= 4.5D-01, 2.9D-02, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.556487 7 C s 362 -5.830138 13 C s 275 5.483164 10 C s 325 4.378127 12 F s 329 4.182822 12 F s 184 -4.048979 7 C s 209 3.603192 8 F s 242 3.610392 9 F s 213 3.574179 8 F s 238 3.590788 9 F s Vector 459 Occ=0.000000D+00 E= 3.557475D+01 MO Center= -8.3D-01, 3.3D-01, -7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.653134 2 C s 97 6.931763 4 C s 184 6.139473 7 C s 35 3.361042 2 C s 358 3.199299 13 C s 271 3.120131 10 C s 31 -3.022386 2 C s 93 2.313224 4 C s 56 -2.263112 2 C dyy 89 -2.256350 4 C s Vector 460 Occ=0.000000D+00 E= 3.579248D+01 MO Center= 1.1D-01, 2.7D-01, 2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.085269 10 C s 39 -7.940240 2 C s 358 6.046054 13 C s 184 4.068940 7 C s 263 -2.886471 10 C s 267 2.696642 10 C s 290 -2.615669 10 C dzz 31 2.543673 2 C s 285 -2.468407 10 C dxx 354 2.437764 13 C s Vector 461 Occ=0.000000D+00 E= 3.600771D+01 MO Center= -2.3D-01, -9.2D-02, 3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.518339 13 C s 97 -8.783552 4 C s 39 7.996152 2 C s 184 -3.586809 7 C s 350 -3.143131 13 C s 375 -2.950873 13 C dyy 377 -2.953879 13 C dzz 372 -2.923037 13 C dxx 89 2.510145 4 C s 111 2.420675 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635741D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.770378 4 C s 358 8.189815 13 C s 184 -6.882918 7 C s 39 -5.528616 2 C s 271 -5.196120 10 C s 89 -3.160822 4 C s 116 -3.029550 4 C dzz 114 -2.958159 4 C dyy 111 -2.922291 4 C dxx 93 2.401235 4 C s Vector 463 Occ=0.000000D+00 E= 3.638539D+01 MO Center= 6.0D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.287581 7 C s 271 -11.934170 10 C s 358 4.714914 13 C s 39 -3.383685 2 C s 176 -3.237581 7 C s 97 -3.151516 4 C s 201 -3.142643 7 C dyy 198 -3.115425 7 C dxx 203 -3.074849 7 C dzz 263 3.057924 10 C s Vector 464 Occ=0.000000D+00 E= 8.518025D+01 MO Center= -8.1D-01, 1.2D+00, -6.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.835119 10 C s 101 3.985589 4 C s 188 -3.577736 7 C s 64 -3.499711 3 F s 68 -3.416909 3 F s 60 2.844200 3 F s 6 2.716933 1 F s 10 2.693005 1 F s 362 -2.471136 13 C s 2 -2.219595 1 F s Vector 465 Occ=0.000000D+00 E= 8.526545D+01 MO Center= 9.6D-01, 5.4D-02, 1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -3.863304 15 F s 412 -3.709948 15 F s 275 3.542315 10 C s 408 3.031282 15 F s 445 2.718622 16 F s 441 2.623020 16 F s 188 -2.377682 7 C s 437 -2.154988 16 F s 407 -1.984653 15 F s 101 1.852289 4 C s Vector 466 Occ=0.000000D+00 E= 8.542572D+01 MO Center= 2.9D-01, -5.7D-01, 1.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.175194 4 C s 387 -3.735929 14 F s 383 -3.535472 14 F s 379 2.894762 14 F s 416 2.335392 15 F s 43 -2.247268 2 C s 412 2.210534 15 F s 445 1.989714 16 F s 441 1.964095 16 F s 378 -1.891936 14 F s Vector 467 Occ=0.000000D+00 E= 8.577447D+01 MO Center= -2.0D-01, -1.3D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.513751 6 F s 151 3.232260 6 F s 300 2.822779 11 F s 147 -2.640008 6 F s 296 2.575028 11 F s 188 -2.169991 7 C s 68 -2.113481 3 F s 292 -2.108159 11 F s 64 -2.078364 3 F s 43 -1.955823 2 C s Vector 468 Occ=0.000000D+00 E= 8.607243D+01 MO Center= -3.7D-01, 4.5D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.256942 9 F s 43 3.071371 2 C s 10 2.962308 1 F s 6 2.788644 1 F s 238 2.550200 9 F s 2 -2.248496 1 F s 68 2.257631 3 F s 234 -2.141528 9 F s 362 -2.088749 13 C s 64 1.988218 3 F s Vector 469 Occ=0.000000D+00 E= 8.623504D+01 MO Center= 4.7D-01, -8.7D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.557347 11 F s 296 2.808253 11 F s 329 -2.605091 12 F s 155 -2.511035 6 F s 292 -2.340618 11 F s 43 2.309341 2 C s 126 2.171076 5 F s 213 2.021084 8 F s 325 -2.010919 12 F s 151 -1.982072 6 F s Vector 470 Occ=0.000000D+00 E= 8.639117D+01 MO Center= -2.8D-02, -2.7D-01, -9.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.786656 8 F s 275 -3.608598 10 C s 10 3.088460 1 F s 209 2.899168 8 F s 188 2.592119 7 C s 6 2.559471 1 F s 205 -2.425760 8 F s 2 -2.112140 1 F s 362 2.035845 13 C s 387 1.961364 14 F s Vector 471 Occ=0.000000D+00 E= 8.651205D+01 MO Center= 2.1D-01, -2.7D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.268348 16 F s 441 3.640150 16 F s 101 -3.053460 4 C s 362 2.989975 13 C s 437 -2.971150 16 F s 387 2.709143 14 F s 242 2.675174 9 F s 188 2.438115 7 C s 383 2.343995 14 F s 238 2.098464 9 F s Vector 472 Occ=0.000000D+00 E= 8.691893D+01 MO Center= 2.1D-01, -4.3D-01, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.249690 7 C s 101 -8.868300 4 C s 275 -8.699498 10 C s 213 2.908129 8 F s 242 2.813393 9 F s 126 -2.731722 5 F s 209 2.561649 8 F s 238 2.479127 9 F s 329 -2.490078 12 F s 122 -2.238491 5 F s Vector 473 Occ=0.000000D+00 E= 8.707690D+01 MO Center= -1.7D-01, -3.1D-02, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.517176 10 C s 101 11.260696 4 C s 43 -5.721030 2 C s 362 5.315127 13 C s 126 4.255849 5 F s 329 -3.920032 12 F s 122 3.163766 5 F s 325 -2.940002 12 F s 97 -2.654800 4 C s 118 -2.637993 5 F s Vector 474 Occ=0.000000D+00 E= 8.721441D+01 MO Center= 3.1D-01, -1.3D-01, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.998977 7 C s 362 -5.034110 13 C s 184 -3.928205 7 C s 275 3.909929 10 C s 43 -3.810819 2 C s 242 3.528799 9 F s 329 3.502075 12 F s 213 3.382099 8 F s 126 2.947856 5 F s 325 2.523450 12 F s center of mass -------------- x = 0.03831053 y = -0.00167018 z = 0.03332435 moments of inertia (a.u.) ------------------ 3458.030618199032 325.330821200037 -785.976883062980 325.330821200037 3961.176017331347 239.824028540922 -785.976883062980 239.824028540922 2948.311843300768 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.679771 -1.208075 -1.208075 1.736378 1 0 1 0 0.099057 -0.442935 -0.442935 0.984928 1 0 0 1 -0.078615 -1.352395 -1.352395 2.626176 2 2 0 0 -60.235631 -449.868822 -449.868822 839.502014 2 1 1 0 -1.483357 80.428019 80.428019 -162.339396 2 1 0 1 1.951804 -191.174768 -191.174768 384.301340 2 0 2 0 -65.726096 -324.647146 -324.647146 583.568196 2 0 1 1 -0.579040 58.578762 58.578762 -117.736564 2 0 0 2 -65.199634 -567.264781 -567.264781 1069.329928 Line search: step= 1.00 grad=-2.0D-05 hess= 5.8D-06 energy= -1289.819210 mode=downhill new step= 1.76 predicted energy= -1289.819213 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.57906005 1.83989167 0.11190099 2 C 6.0000 -1.73473804 1.18551910 -1.06058360 3 F 9.0000 -1.09923595 1.87373510 -2.03509817 4 C 6.0000 -1.17473242 -0.24975649 -0.96007926 5 F 9.0000 -1.79831815 -0.86215832 0.07371662 6 F 9.0000 -1.54408616 -0.87869455 -2.10376005 7 C 6.0000 0.36321362 -0.48565444 -0.82453237 8 F 9.0000 0.54487757 -1.82360225 -0.84313452 9 F 9.0000 0.95739976 0.04167843 -1.91470137 10 C 6.0000 1.14935711 0.07907275 0.40707538 11 F 9.0000 2.42660203 -0.32504251 0.23744982 12 F 9.0000 1.11543664 1.42496354 0.36501402 13 C 6.0000 0.72417616 -0.36658357 1.84023754 14 F 9.0000 0.61406394 -1.69408386 1.91527073 15 F 9.0000 1.66030349 0.03697078 2.70224725 16 F 9.0000 -0.43692584 0.18885951 2.18821884 17 H 1.0000 -2.79774277 1.11879879 -1.29612393 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1488.5343311392 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.7299142017 0.9392709727 2.6280413311 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 229.9 Time prior to 1st pass: 229.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8191844231 -2.78D+03 7.59D-05 1.81D-04 231.7 d= 0,ls=0.0,diis 2 -1289.8192140303 -2.96D-05 5.07D-06 2.44D-06 233.5 d= 0,ls=0.0,diis 3 -1289.8192142611 -2.31D-07 1.66D-06 7.86D-07 235.4 Total DFT energy = -1289.819214261082 One electron energy = -4754.384115389638 Coulomb energy = 2118.696828116343 Exchange-Corr. energy = -142.666258126984 Nuclear repulsion energy = 1488.534331139198 Numeric. integr. density = 130.000002786429 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475967D+01 MO Center= 6.1D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466846 14 F s 387 0.027525 14 F s Vector 2 Occ=2.000000D+00 E=-2.475906D+01 MO Center= -4.4D-01, 1.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466809 16 F s 445 0.028032 16 F s Vector 3 Occ=2.000000D+00 E=-2.475760D+01 MO Center= 1.7D+00, 3.7D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466899 15 F s 275 -0.026710 10 C s 416 0.026244 15 F s Vector 4 Occ=2.000000D+00 E=-2.475684D+01 MO Center= 1.1D+00, 1.4D+00, 3.7D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056310 10 C s 329 0.031937 12 F s 362 -0.028907 13 C s Vector 5 Occ=2.000000D+00 E=-2.475629D+01 MO Center= -1.8D+00, -8.6D-01, 7.4D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466697 5 F s 101 0.057867 4 C s 126 0.031744 5 F s 43 -0.028669 2 C s Vector 6 Occ=2.000000D+00 E=-2.475395D+01 MO Center= 2.4D+00, -3.3D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.043707 10 C s 300 0.029743 11 F s Vector 7 Occ=2.000000D+00 E=-2.475312D+01 MO Center= 9.6D-01, 4.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548752 9 F s 234 0.466713 9 F s 188 0.052202 7 C s 242 0.031646 9 F s Vector 8 Occ=2.000000D+00 E=-2.475311D+01 MO Center= 5.4D-01, -1.8D+00, -8.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548737 8 F s 205 0.466702 8 F s 188 0.053208 7 C s 213 0.031589 8 F s Vector 9 Occ=2.000000D+00 E=-2.475298D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548725 6 F s 147 0.466775 6 F s 101 0.044374 4 C s 155 0.029478 6 F s Vector 10 Occ=2.000000D+00 E=-2.474123D+01 MO Center= -1.6D+00, 1.8D+00, 1.1D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466839 1 F s 10 0.027081 1 F s Vector 11 Occ=2.000000D+00 E=-2.474096D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466891 3 F s 68 0.026092 3 F s Vector 12 Occ=2.000000D+00 E=-1.047925D+01 MO Center= 7.2D-01, -3.7D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565583 13 C s 350 0.453211 13 C s 358 0.100109 13 C s 377 -0.026076 13 C dzz 375 -0.025285 13 C dyy 372 -0.025098 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042379D+01 MO Center= 1.1D+00, 5.3D-02, 3.5D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.552193 10 C s 263 0.442395 10 C s 175 0.121833 7 C s 271 0.098856 10 C s 176 0.097693 7 C s 290 -0.026824 10 C dzz 285 -0.025343 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042338D+01 MO Center= 4.0D-01, -4.6D-01, -7.7D-01, r^2= 1.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552172 7 C s 176 0.442314 7 C s 262 -0.121901 10 C s 184 0.099490 7 C s 263 -0.097557 10 C s 271 -0.027778 10 C s 198 -0.026319 7 C dxx 203 -0.025719 7 C dzz 201 -0.025156 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041639D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452985 4 C s 97 0.106196 4 C s 111 -0.027117 4 C dxx 114 -0.026887 4 C dyy 116 -0.026265 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039495D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453143 2 C s 39 0.091345 2 C s Vector 17 Occ=2.000000D+00 E=-1.368006D+00 MO Center= 7.0D-01, -3.9D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.278759 16 F s 383 0.276217 14 F s 412 0.275845 15 F s 445 0.215574 16 F s 387 0.213921 14 F s 354 0.210153 13 C s 416 0.207345 15 F s 296 0.098035 11 F s 325 0.098376 12 F s 437 -0.094056 16 F s Vector 18 Occ=2.000000D+00 E=-1.341399D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.243032 9 F s 209 0.240590 8 F s 242 0.200774 9 F s 213 0.199393 8 F s 151 0.196231 6 F s 122 0.188606 5 F s 155 0.161680 6 F s 126 0.156082 5 F s 180 0.150711 7 C s 296 0.148131 11 F s Vector 19 Occ=2.000000D+00 E=-1.326522D+00 MO Center= 5.5D-02, -3.8D-03, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.261066 12 F s 296 -0.254010 11 F s 122 0.250843 5 F s 151 0.227887 6 F s 329 -0.204328 12 F s 300 -0.200409 11 F s 126 0.198582 5 F s 155 0.182679 6 F s 101 0.138225 4 C s 267 -0.126411 10 C s Vector 20 Occ=2.000000D+00 E=-1.312526D+00 MO Center= 1.9D-01, 1.6D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.264228 8 F s 238 0.239299 9 F s 325 -0.221940 12 F s 6 -0.196424 1 F s 213 0.195656 8 F s 242 0.183223 9 F s 64 -0.177276 3 F s 329 -0.163015 12 F s 296 -0.155576 11 F s 10 -0.149619 1 F s Vector 21 Occ=2.000000D+00 E=-1.304731D+00 MO Center= -1.2D+00, 9.4D-01, -9.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.311807 3 F s 6 0.305497 1 F s 68 0.230378 3 F s 10 0.226220 1 F s 122 -0.205300 5 F s 151 -0.168861 6 F s 126 -0.149938 5 F s 238 0.133600 9 F s 35 0.127036 2 C s 155 -0.120205 6 F s Vector 22 Occ=2.000000D+00 E=-1.278556D+00 MO Center= 4.2D-01, -3.9D-01, 1.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.395114 16 F s 383 -0.334644 14 F s 445 0.276812 16 F s 387 -0.229494 14 F s 296 -0.182359 11 F s 325 0.152320 12 F s 437 -0.130737 16 F s 300 -0.128349 11 F s 379 0.110489 14 F s 329 0.106293 12 F s Vector 23 Occ=2.000000D+00 E=-1.274151D+00 MO Center= 1.1D+00, -3.7D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.468321 15 F s 416 0.326942 15 F s 383 -0.289891 14 F s 387 -0.207849 14 F s 441 -0.156058 16 F s 408 -0.154542 15 F s 275 -0.109952 10 C s 445 -0.110284 16 F s 407 -0.100440 15 F s 379 0.095959 14 F s Vector 24 Occ=2.000000D+00 E=-1.268347D+00 MO Center= -1.8D-01, -5.9D-01, -7.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.280293 6 F s 209 -0.261148 8 F s 238 0.233372 9 F s 122 -0.229607 5 F s 155 0.210169 6 F s 213 -0.193499 8 F s 242 0.176430 9 F s 126 -0.169243 5 F s 296 -0.153869 11 F s 325 0.138584 12 F s Vector 25 Occ=2.000000D+00 E=-1.264631D+00 MO Center= 2.8D-01, -5.4D-02, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.300910 11 F s 325 -0.256658 12 F s 151 0.247007 6 F s 122 -0.226984 5 F s 300 0.215044 11 F s 441 0.187500 16 F s 329 -0.184963 12 F s 155 0.169982 6 F s 126 -0.162579 5 F s 445 0.132657 16 F s Vector 26 Occ=2.000000D+00 E=-1.261405D+00 MO Center= 5.1D-01, -4.8D-01, -8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.317741 8 F s 238 -0.313852 9 F s 213 0.233326 8 F s 242 -0.229939 9 F s 325 0.210008 12 F s 296 -0.193613 11 F s 122 -0.182098 5 F s 151 0.159794 6 F s 329 0.157961 12 F s 300 -0.143496 11 F s Vector 27 Occ=2.000000D+00 E=-1.249104D+00 MO Center= -1.4D+00, 1.5D+00, -9.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400490 3 F s 6 0.394895 1 F s 68 -0.277175 3 F s 10 0.275622 1 F s 60 0.131914 3 F s 151 0.130991 6 F s 2 -0.130234 1 F s 122 -0.125804 5 F s 155 0.096497 6 F s 126 -0.095511 5 F s Vector 28 Occ=2.000000D+00 E=-8.602651D-01 MO Center= 1.2D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289481 7 C s 267 0.264712 10 C s 93 0.245095 4 C s 275 -0.179500 10 C s 101 -0.161766 4 C s 43 0.154274 2 C s 362 0.144736 13 C s 354 0.134495 13 C s 188 -0.125265 7 C s 35 0.121306 2 C s Vector 29 Occ=2.000000D+00 E=-8.214702D-01 MO Center= -2.9D-01, 1.3D-01, -8.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274758 4 C s 267 -0.254620 10 C s 35 0.240889 2 C s 354 -0.218472 13 C s 101 -0.190585 4 C s 275 0.172893 10 C s 151 -0.119275 6 F s 296 0.108573 11 F s 122 -0.104229 5 F s 155 -0.102510 6 F s Vector 30 Occ=2.000000D+00 E=-7.755615D-01 MO Center= -1.5D-01, 5.8D-02, -9.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.329383 7 C s 180 -0.293136 7 C s 35 0.253104 2 C s 354 0.249076 13 C s 362 -0.198038 13 C s 238 0.114127 9 F s 209 0.113087 8 F s 270 0.111944 10 C pz 213 0.105169 8 F s 412 -0.104423 15 F s Vector 31 Occ=2.000000D+00 E=-7.336524D-01 MO Center= 3.9D-02, -2.8D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.479016 10 C s 101 -0.344420 4 C s 362 -0.320033 13 C s 354 0.242172 13 C s 43 0.223847 2 C s 35 -0.200971 2 C s 267 -0.201615 10 C s 93 0.183076 4 C s 181 -0.123685 7 C px 412 -0.098654 15 F s Vector 32 Occ=2.000000D+00 E=-6.960853D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.463322 7 C s 101 0.421262 4 C s 275 0.351237 10 C s 93 -0.171088 4 C s 180 0.168822 7 C s 362 -0.161228 13 C s 43 -0.144810 2 C s 354 0.140510 13 C s 267 -0.138442 10 C s 35 0.127742 2 C s Vector 33 Occ=2.000000D+00 E=-6.636525D-01 MO Center= 1.5D-04, -1.0D-01, 4.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.270834 4 C s 188 -0.239850 7 C s 43 -0.182042 2 C s 275 0.180160 10 C s 270 0.132200 10 C pz 357 -0.117058 13 C pz 94 0.112594 4 C px 125 0.111856 5 F pz 35 0.110960 2 C s 93 -0.107856 4 C s Vector 34 Occ=2.000000D+00 E=-6.537166D-01 MO Center= 8.8D-01, -1.6D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.194355 13 C s 188 0.190899 7 C s 275 0.144184 10 C s 413 0.137532 15 F px 415 0.115903 15 F pz 268 -0.113508 10 C px 412 0.111582 15 F s 357 -0.110994 13 C pz 416 0.106954 15 F s 355 -0.104644 13 C px Vector 35 Occ=2.000000D+00 E=-6.513204D-01 MO Center= 4.5D-01, -2.0D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.346647 7 C s 275 -0.301501 10 C s 442 0.185472 16 F px 327 -0.144560 12 F py 446 0.139029 16 F px 356 0.131692 13 C py 438 0.128985 16 F px 385 -0.127634 14 F py 362 0.124617 13 C s 445 -0.124169 16 F s Vector 36 Occ=2.000000D+00 E=-6.405252D-01 MO Center= -3.0D-01, -4.1D-01, 5.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.395242 4 C s 43 -0.275199 2 C s 211 -0.160939 8 F py 125 0.131939 5 F pz 97 0.129194 4 C s 215 -0.127453 8 F py 442 -0.123203 16 F px 385 0.120373 14 F py 182 0.114240 7 C py 207 -0.111799 8 F py Vector 37 Occ=2.000000D+00 E=-6.337735D-01 MO Center= -2.0D-01, 1.8D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.314088 7 C s 275 -0.310214 10 C s 9 -0.133740 1 F pz 37 0.133121 2 C py 184 0.121385 7 C s 39 -0.120400 2 C s 95 -0.117901 4 C py 385 0.114327 14 F py 13 -0.108486 1 F pz 241 -0.096925 9 F pz Vector 38 Occ=2.000000D+00 E=-6.310875D-01 MO Center= -3.2D-01, -2.2D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.192611 4 C s 96 -0.150756 4 C pz 413 0.122441 15 F px 153 0.115424 6 F py 154 0.115867 6 F pz 355 -0.109811 13 C px 415 0.108695 15 F pz 188 -0.105552 7 C s 416 0.103892 15 F s 123 -0.102595 5 F px Vector 39 Occ=2.000000D+00 E=-6.133851D-01 MO Center= -2.9D-01, 3.2D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.214992 10 C s 67 0.126753 3 F pz 124 -0.110326 5 F py 183 0.110713 7 C pz 43 -0.109170 2 C s 327 0.108312 12 F py 38 -0.107708 2 C pz 154 0.103499 6 F pz 362 -0.103477 13 C s 68 -0.101321 3 F s Vector 40 Occ=2.000000D+00 E=-6.088834D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225370 11 F px 301 0.166065 11 F px 293 0.155413 11 F px 268 -0.154141 10 C px 101 -0.136624 4 C s 275 0.135760 10 C s 327 -0.134368 12 F py 300 0.124714 11 F s 43 0.108881 2 C s 188 -0.108227 7 C s Vector 41 Occ=2.000000D+00 E=-6.011313D-01 MO Center= -4.1D-02, -9.6D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.234047 4 C s 241 -0.183650 9 F pz 211 0.180576 8 F py 188 -0.156168 7 C s 245 -0.134612 9 F pz 9 0.133281 1 F pz 182 -0.131415 7 C py 215 0.128670 8 F py 237 -0.126744 9 F pz 207 0.124302 8 F py Vector 42 Occ=2.000000D+00 E=-5.891909D-01 MO Center= -8.4D-01, 7.1D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193014 2 C px 67 0.170112 3 F pz 7 0.152683 1 F px 43 -0.151767 2 C s 39 -0.137797 2 C s 71 0.135601 3 F pz 32 0.130401 2 C px 11 0.129077 1 F px 211 0.128618 8 F py 63 0.117534 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873193D-01 MO Center= -1.2D+00, 6.7D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203236 7 C s 9 -0.176003 1 F pz 38 0.166009 2 C pz 275 -0.145091 10 C s 65 0.140928 3 F px 154 0.138898 6 F pz 8 -0.137010 1 F py 13 -0.131707 1 F pz 96 -0.126856 4 C pz 5 -0.121043 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287886D-01 MO Center= 1.1D+00, -1.2D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.342008 10 C s 188 -0.273955 7 C s 101 0.192753 4 C s 326 0.193227 12 F px 362 -0.176803 13 C s 330 0.170037 12 F px 298 0.159636 11 F py 415 -0.155985 15 F pz 302 0.137632 11 F py 322 0.135536 12 F px Vector 45 Occ=2.000000D+00 E=-5.224056D-01 MO Center= -1.2D-02, -4.1D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227810 4 C s 43 -0.162482 2 C s 299 0.156212 11 F pz 152 -0.154788 6 F px 444 0.155453 16 F pz 123 -0.148923 5 F px 239 -0.149621 9 F px 448 0.141293 16 F pz 127 -0.137072 5 F px 303 0.135886 11 F pz Vector 46 Occ=2.000000D+00 E=-5.150209D-01 MO Center= 4.8D-01, -5.1D-01, 1.6D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.369018 7 C s 275 -0.277927 10 C s 443 -0.220903 16 F py 386 0.193361 14 F pz 447 -0.186505 16 F py 390 0.160704 14 F pz 278 0.153851 10 C pz 439 -0.154195 16 F py 384 -0.146163 14 F px 299 0.135155 11 F pz Vector 47 Occ=2.000000D+00 E=-5.147162D-01 MO Center= 3.4D-01, -3.0D-01, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.358506 7 C s 101 -0.294847 4 C s 444 0.223131 16 F pz 448 0.186444 16 F pz 414 0.165549 15 F py 440 0.155203 16 F pz 418 0.140532 15 F py 328 0.138114 12 F pz 384 -0.138242 14 F px 332 0.118901 12 F pz Vector 48 Occ=2.000000D+00 E=-5.067427D-01 MO Center= -1.7D-01, -2.5D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.193422 14 F px 153 0.167767 6 F py 388 0.165913 14 F px 157 0.145347 6 F py 380 0.135166 14 F px 8 0.133050 1 F py 12 0.117402 1 F py 149 0.116721 6 F py 212 0.114851 8 F pz 442 0.109444 16 F px Vector 49 Occ=2.000000D+00 E=-5.014960D-01 MO Center= -1.3D-01, 3.4D-01, -4.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.426040 4 C s 188 -0.426125 7 C s 328 0.232986 12 F pz 189 0.212335 7 C px 332 0.206194 12 F pz 102 0.183117 4 C px 124 -0.164072 5 F py 324 0.162984 12 F pz 8 -0.140382 1 F py 128 -0.139337 5 F py Vector 50 Occ=2.000000D+00 E=-4.925902D-01 MO Center= 1.3D-01, 5.8D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.296135 7 C s 101 -0.198087 4 C s 328 -0.155834 12 F pz 66 -0.153450 3 F py 210 0.151723 8 F px 332 -0.137363 12 F pz 70 -0.135615 3 F py 275 -0.130174 10 C s 214 0.127420 8 F px 386 -0.115774 14 F pz Vector 51 Occ=2.000000D+00 E=-4.873204D-01 MO Center= -9.8D-01, -4.0D-01, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.478036 10 C s 188 -0.344164 7 C s 362 -0.243057 13 C s 101 0.219896 4 C s 152 0.216885 6 F px 123 -0.191794 5 F px 156 0.183313 6 F px 153 -0.176976 6 F py 127 -0.169193 5 F px 124 0.158181 5 F py Vector 52 Occ=2.000000D+00 E=-4.854323D-01 MO Center= 7.7D-01, -4.5D-02, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.577688 4 C s 43 -0.308051 2 C s 299 -0.237923 11 F pz 239 -0.218945 9 F px 303 -0.207868 11 F pz 243 -0.191357 9 F px 295 -0.166191 11 F pz 235 -0.153153 9 F px 444 -0.150990 16 F pz 275 -0.148560 10 C s Vector 53 Occ=2.000000D+00 E=-4.801037D-01 MO Center= 1.6D-01, -1.4D-01, 6.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.354363 10 C s 188 -0.278368 7 C s 386 -0.175845 14 F pz 390 -0.161895 14 F pz 413 -0.151951 15 F px 414 -0.145466 15 F py 212 0.140010 8 F pz 216 0.129658 8 F pz 418 -0.125189 15 F py 65 -0.124239 3 F px Vector 54 Occ=2.000000D+00 E=-4.737976D-01 MO Center= 3.8D-01, -2.3D-01, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.317813 10 C s 188 -0.229355 7 C s 210 0.213066 8 F px 214 0.182544 8 F px 362 -0.174387 13 C s 206 0.148692 8 F px 443 0.144066 16 F py 239 -0.136832 9 F px 447 0.124561 16 F py 65 -0.120748 3 F px Vector 55 Occ=2.000000D+00 E=-4.713500D-01 MO Center= -5.4D-02, 4.3D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.180700 1 F px 413 0.163602 15 F px 275 0.158411 10 C s 11 0.157239 1 F px 65 -0.144285 3 F px 417 0.138019 15 F px 299 -0.131499 11 F pz 69 -0.128658 3 F px 3 0.126141 1 F px 415 -0.120772 15 F pz Vector 56 Occ=2.000000D+00 E=-4.657134D-01 MO Center= -2.1D-01, -3.4D-01, -9.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.345710 7 C s 152 -0.170352 6 F px 101 -0.151970 4 C s 156 -0.151090 6 F px 210 0.142745 8 F px 153 -0.141127 6 F py 326 0.135714 12 F px 241 -0.131452 9 F pz 157 -0.127167 6 F py 214 0.123739 8 F px Vector 57 Occ=2.000000D+00 E=-4.636825D-01 MO Center= 6.3D-01, -2.5D-01, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.233044 11 F py 302 0.207012 11 F py 188 0.203118 7 C s 294 0.162656 11 F py 414 -0.162755 15 F py 275 -0.147542 10 C s 418 -0.143653 15 F py 125 -0.127221 5 F pz 152 0.126162 6 F px 384 -0.124808 14 F px Vector 58 Occ=2.000000D+00 E=-4.576487D-01 MO Center= 6.0D-01, -2.3D-01, -5.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.206263 4 C s 240 -0.201338 9 F py 326 0.186378 12 F px 244 -0.178293 9 F py 330 0.169564 12 F px 298 -0.150503 11 F py 236 -0.140488 9 F py 210 -0.132623 8 F px 302 -0.132691 11 F py 443 0.133066 16 F py Vector 59 Occ=2.000000D+00 E=-4.573242D-01 MO Center= 1.9D-01, 1.8D-01, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.485613 10 C s 188 -0.203040 7 C s 212 -0.191679 8 F pz 362 -0.186411 13 C s 326 0.182619 12 F px 240 0.177161 9 F py 216 -0.169056 8 F pz 330 0.161717 12 F px 244 0.155841 9 F py 101 0.150293 4 C s Vector 60 Occ=2.000000D+00 E=-4.532172D-01 MO Center= 2.0D-01, 1.5D-02, 6.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.197817 4 C s 384 0.183475 14 F px 188 -0.175322 7 C s 414 0.168675 15 F py 388 0.164216 14 F px 443 -0.155372 16 F py 418 0.150235 15 F py 66 -0.145575 3 F py 447 -0.142150 16 F py 70 -0.127827 3 F py Vector 61 Occ=2.000000D+00 E=-4.502725D-01 MO Center= -4.2D-01, 1.5D-01, 1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.257450 4 C s 188 -0.161913 7 C s 362 -0.153755 13 C s 414 0.148564 15 F py 444 -0.135310 16 F pz 275 0.134001 10 C s 418 0.133568 15 F py 65 0.125905 3 F px 212 0.124519 8 F pz 384 0.124521 14 F px Vector 62 Occ=2.000000D+00 E=-4.469445D-01 MO Center= -1.3D+00, 1.1D+00, -7.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.218314 3 F pz 8 0.203965 1 F py 71 -0.191287 3 F pz 9 -0.190022 1 F pz 12 0.182510 1 F py 13 -0.165429 1 F pz 63 -0.151145 3 F pz 4 0.142977 1 F py 66 -0.143582 3 F py 153 -0.133386 6 F py Vector 63 Occ=2.000000D+00 E=-4.302742D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193533 10 C s 7 0.158126 1 F px 239 -0.145313 9 F px 11 0.138428 1 F px 101 -0.138527 4 C s 123 0.138025 5 F px 243 -0.135745 9 F px 444 0.127606 16 F pz 127 0.121502 5 F px 65 0.116560 3 F px Vector 64 Occ=2.000000D+00 E=-3.980824D-01 MO Center= 2.9D-01, 2.3D-01, 4.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172606 10 C pz 328 -0.160489 12 F pz 299 -0.153020 11 F pz 332 -0.152798 12 F pz 303 -0.150009 11 F pz 362 0.134119 13 C s 188 -0.127845 7 C s 357 -0.119065 13 C pz 266 0.117524 10 C pz 65 -0.114396 3 F px Vector 65 Occ=2.000000D+00 E=-3.767885D-01 MO Center= -7.2D-01, 2.3D-01, -8.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190793 4 C s 43 -0.164124 2 C s 181 -0.150661 7 C px 94 0.144152 4 C px 95 -0.138283 4 C py 65 0.122761 3 F px 99 -0.121287 4 C py 275 -0.121466 10 C s 7 0.118786 1 F px 239 0.116307 9 F px Vector 66 Occ=0.000000D+00 E=-1.577740D-02 MO Center= -1.3D+00, 9.2D-01, -9.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.609291 4 C s 43 -2.717527 2 C s 468 1.950301 17 H s 188 -1.846783 7 C s 275 -1.253173 10 C s 102 0.775158 4 C px 189 0.772376 7 C px 362 0.733946 13 C s 45 0.615028 2 C py 467 0.539978 17 H s Vector 67 Occ=0.000000D+00 E=-1.285177D-02 MO Center= -1.0D-01, -2.0D-01, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.037805 2 C s 362 1.868440 13 C s 188 -1.530018 7 C s 101 -1.288688 4 C s 275 -1.009245 10 C s 103 -0.686134 4 C py 278 -0.602243 10 C pz 184 0.504386 7 C s 45 -0.498077 2 C py 365 -0.465466 13 C pz Vector 68 Occ=0.000000D+00 E=-4.278669D-03 MO Center= -2.5D+00, -4.8D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.924857 17 H s 43 -2.543301 2 C s 188 -1.641294 7 C s 101 1.302301 4 C s 44 1.149939 2 C px 362 0.688450 13 C s 39 -0.563746 2 C s 190 -0.556219 7 C py 467 0.521394 17 H s 333 0.410194 12 F s Vector 69 Occ=0.000000D+00 E= 1.167134D-02 MO Center= 4.8D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.065095 10 C s 362 -3.018639 13 C s 43 -2.503175 2 C s 358 -1.501758 13 C s 276 -1.337660 10 C px 188 -1.263934 7 C s 277 -0.823057 10 C py 420 0.779880 15 F s 189 -0.704784 7 C px 468 0.606315 17 H s Vector 70 Occ=0.000000D+00 E= 3.070375D-02 MO Center= -5.2D-01, -6.0D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.703899 4 C s 43 -4.510159 2 C s 103 1.846361 4 C py 102 1.308472 4 C px 45 1.284265 2 C py 44 -1.272427 2 C px 362 -1.250122 13 C s 191 1.194080 7 C pz 275 -0.945902 10 C s 184 -0.671534 7 C s Vector 71 Occ=0.000000D+00 E= 3.681195D-02 MO Center= -9.7D-01, 7.7D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.946161 4 C s 188 -4.947326 7 C s 43 -2.217161 2 C s 362 1.790895 13 C s 45 1.576588 2 C py 103 1.309471 4 C py 190 -1.243607 7 C py 39 1.201458 2 C s 358 1.037430 13 C s 72 -0.971463 3 F s Vector 72 Occ=0.000000D+00 E= 4.068404D-02 MO Center= 6.5D-01, -8.9D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.287512 13 C s 275 6.740298 10 C s 188 5.049077 7 C s 101 -3.624202 4 C s 365 3.104871 13 C pz 278 2.628661 10 C pz 358 1.631669 13 C s 190 1.565253 7 C py 277 -1.315509 10 C py 276 -1.243429 10 C px Vector 73 Occ=0.000000D+00 E= 5.036980D-02 MO Center= 1.8D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.552356 10 C s 188 -9.130228 7 C s 43 8.856292 2 C s 101 -5.203348 4 C s 362 -3.855327 13 C s 103 -3.514634 4 C py 191 -3.075831 7 C pz 276 -2.405125 10 C px 45 -2.010889 2 C py 468 -1.553794 17 H s Vector 74 Occ=0.000000D+00 E= 5.212157D-02 MO Center= -8.9D-03, 4.8D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.747134 4 C s 275 -5.999615 10 C s 43 -5.246102 2 C s 362 3.339961 13 C s 103 1.921033 4 C py 277 1.577504 10 C py 363 1.483299 13 C px 276 1.475343 10 C px 468 1.372356 17 H s 190 -1.215342 7 C py Vector 75 Occ=0.000000D+00 E= 6.558883D-02 MO Center= 2.6D-01, 2.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.063454 10 C s 362 -4.153143 13 C s 276 -2.270569 10 C px 189 -1.562577 7 C px 102 -1.390982 4 C px 45 1.257299 2 C py 365 1.127296 13 C pz 271 -1.038258 10 C s 43 -0.995629 2 C s 46 -0.868507 2 C pz Vector 76 Occ=0.000000D+00 E= 6.854320D-02 MO Center= 5.5D-02, -5.9D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.369868 7 C s 101 -17.746635 4 C s 275 -14.196446 10 C s 43 6.904192 2 C s 102 -4.320160 4 C px 362 4.137989 13 C s 276 3.562097 10 C px 190 3.223394 7 C py 191 3.039901 7 C pz 103 -2.938344 4 C py Vector 77 Occ=0.000000D+00 E= 7.249642D-02 MO Center= -3.9D-01, -5.0D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.312404 4 C s 188 -7.209885 7 C s 275 6.401564 10 C s 362 -4.276470 13 C s 43 -3.816653 2 C s 104 2.945348 4 C pz 191 -2.608481 7 C pz 103 1.799555 4 C py 277 -1.560175 10 C py 102 1.539104 4 C px Vector 78 Occ=0.000000D+00 E= 7.635581D-02 MO Center= -4.2D-01, 3.6D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.984189 4 C s 43 -14.498047 2 C s 188 -7.947739 7 C s 103 4.169540 4 C py 45 3.269869 2 C py 468 3.044777 17 H s 275 2.588034 10 C s 190 -1.815216 7 C py 364 -1.713786 13 C py 97 -1.594752 4 C s Vector 79 Occ=0.000000D+00 E= 9.002066D-02 MO Center= 1.5D-01, -5.5D-01, -3.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.174913 2 C s 275 -1.876434 10 C s 104 1.718357 4 C pz 276 1.719879 10 C px 363 -1.582854 13 C px 102 1.370531 4 C px 190 -1.334467 7 C py 364 1.287286 13 C py 46 -1.205119 2 C pz 191 1.151931 7 C pz Vector 80 Occ=0.000000D+00 E= 9.622029D-02 MO Center= 4.0D-02, -1.0D-01, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.806937 2 C s 188 -3.762621 7 C s 362 3.397797 13 C s 468 -2.848703 17 H s 277 -2.735267 10 C py 101 -2.389023 4 C s 275 2.006854 10 C s 365 -1.992018 13 C pz 184 -1.885458 7 C s 45 -1.704051 2 C py Vector 81 Occ=0.000000D+00 E= 9.887875D-02 MO Center= -3.3D-01, 1.1D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.509644 10 C s 43 4.324595 2 C s 362 3.561950 13 C s 277 3.330413 10 C py 191 2.691268 7 C pz 102 2.639115 4 C px 45 -2.463540 2 C py 101 -2.442695 4 C s 189 2.056692 7 C px 104 -1.957024 4 C pz Vector 82 Occ=0.000000D+00 E= 1.036118D-01 MO Center= -5.9D-01, 3.8D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.681177 4 C s 275 -9.195186 10 C s 102 4.895486 4 C px 44 -4.717873 2 C px 468 -3.780265 17 H s 276 2.994471 10 C px 277 2.431005 10 C py 278 2.431142 10 C pz 190 1.437182 7 C py 159 -1.397625 6 F s Vector 83 Occ=0.000000D+00 E= 1.059821D-01 MO Center= -1.2D+00, 1.2D-01, -7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.434613 4 C s 188 -12.921224 7 C s 43 -10.688250 2 C s 468 4.812319 17 H s 102 4.231041 4 C px 189 3.861910 7 C px 275 -3.114697 10 C s 276 2.088355 10 C px 278 2.059225 10 C pz 362 1.908725 13 C s Vector 84 Occ=0.000000D+00 E= 1.101347D-01 MO Center= -4.8D-01, 7.3D-02, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.887189 10 C s 362 -12.151288 13 C s 188 -6.650588 7 C s 468 -4.303437 17 H s 365 3.956014 13 C pz 104 -3.082911 4 C pz 101 2.420867 4 C s 102 -2.164914 4 C px 44 -2.055316 2 C px 271 2.061187 10 C s Vector 85 Occ=0.000000D+00 E= 1.164276D-01 MO Center= -7.5D-01, 2.5D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.717280 10 C s 188 -2.705915 7 C s 43 -2.360888 2 C s 278 -2.135766 10 C pz 103 -2.057775 4 C py 362 -1.966603 13 C s 277 -1.672644 10 C py 276 -1.570288 10 C px 468 1.516886 17 H s 365 1.385946 13 C pz Vector 86 Occ=0.000000D+00 E= 1.183393D-01 MO Center= -1.1D+00, 6.6D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.590243 4 C s 43 -10.676154 2 C s 45 4.634766 2 C py 468 -4.343660 17 H s 103 3.932394 4 C py 102 -3.807237 4 C px 44 -3.433251 2 C px 362 3.347320 13 C s 46 -2.145194 2 C pz 365 -1.375672 13 C pz Vector 87 Occ=0.000000D+00 E= 1.289518D-01 MO Center= 2.6D-01, 1.1D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.902620 10 C s 188 -21.631424 7 C s 362 -21.681763 13 C s 101 19.513849 4 C s 43 -12.976490 2 C s 191 -7.021171 7 C pz 278 6.580407 10 C pz 365 4.874513 13 C pz 103 4.760787 4 C py 276 -4.742264 10 C px Vector 88 Occ=0.000000D+00 E= 1.409060D-01 MO Center= 4.9D-01, -1.1D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.335971 4 C s 188 -18.613786 7 C s 189 14.404560 7 C px 102 7.045339 4 C px 275 -6.967784 10 C s 276 -4.060111 10 C px 278 3.988357 10 C pz 43 -3.738978 2 C s 103 -3.355552 4 C py 44 -3.101751 2 C px Vector 89 Occ=0.000000D+00 E= 1.501216D-01 MO Center= -9.0D-02, -1.5D-01, -7.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.800211 7 C s 275 -40.070701 10 C s 101 -15.322224 4 C s 278 11.296625 10 C pz 102 -10.053430 4 C px 191 10.002618 7 C pz 43 -9.160293 2 C s 276 8.283463 10 C px 190 6.392828 7 C py 104 -5.396555 4 C pz Vector 90 Occ=0.000000D+00 E= 1.564667D-01 MO Center= 2.8D-01, -2.4D-03, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.177827 13 C s 43 -17.964897 2 C s 278 -12.752076 10 C pz 189 -9.484648 7 C px 275 -9.263041 10 C s 103 8.559031 4 C py 102 -7.865856 4 C px 190 -5.693151 7 C py 365 -5.526420 13 C pz 45 4.704366 2 C py Vector 91 Occ=0.000000D+00 E= 1.597904D-01 MO Center= 5.9D-01, -1.9D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.932413 4 C s 275 -37.158731 10 C s 362 14.660417 13 C s 188 -14.447286 7 C s 189 12.638753 7 C px 102 7.726586 4 C px 277 7.659327 10 C py 191 7.361516 7 C pz 43 -5.278982 2 C s 190 -4.865507 7 C py Vector 92 Occ=0.000000D+00 E= 1.648418D-01 MO Center= 3.7D-01, 1.3D-02, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.274703 2 C s 275 -14.863182 10 C s 188 14.157216 7 C s 278 11.503273 10 C pz 362 -11.138413 13 C s 189 8.637948 7 C px 101 -8.469502 4 C s 103 -8.329147 4 C py 191 6.068783 7 C pz 102 5.985243 4 C px Vector 93 Occ=0.000000D+00 E= 1.717954D-01 MO Center= -4.7D-01, -2.5D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -31.061205 7 C s 43 29.703501 2 C s 101 -19.529727 4 C s 362 13.606853 13 C s 103 -11.461180 4 C py 191 -7.150397 7 C pz 45 -6.320929 2 C py 102 4.228370 4 C px 189 4.131347 7 C px 365 -4.072811 13 C pz Vector 94 Occ=0.000000D+00 E= 1.812646D-01 MO Center= 2.4D-01, -2.6D-01, 6.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.926082 4 C s 188 -16.945762 7 C s 362 13.814304 13 C s 43 -9.059733 2 C s 278 -6.614993 10 C pz 103 4.293847 4 C py 365 -3.421074 13 C pz 190 -3.095398 7 C py 45 1.888860 2 C py 271 -1.578241 10 C s Vector 95 Occ=0.000000D+00 E= 1.862088D-01 MO Center= -5.2D-01, 6.0D-01, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.313828 13 C s 43 13.648058 2 C s 189 9.288212 7 C px 102 8.584357 4 C px 278 7.548976 10 C pz 101 7.416935 4 C s 188 -7.453101 7 C s 103 -5.389583 4 C py 45 -3.967668 2 C py 191 3.908756 7 C pz Vector 96 Occ=0.000000D+00 E= 1.879907D-01 MO Center= -2.4D-02, -1.4D-02, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.377221 10 C s 362 -29.225327 13 C s 188 -27.475115 7 C s 101 25.704628 4 C s 43 -7.926278 2 C s 276 -7.635013 10 C px 365 7.269575 13 C pz 102 4.796212 4 C px 278 4.281172 10 C pz 44 -3.708899 2 C px Vector 97 Occ=0.000000D+00 E= 1.997358D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.921505 4 C s 43 -29.829395 2 C s 188 -23.245413 7 C s 362 10.274243 13 C s 103 8.765027 4 C py 275 -8.551288 10 C s 45 6.442167 2 C py 102 5.648430 4 C px 278 -4.871634 10 C pz 97 -3.608646 4 C s Vector 98 Occ=0.000000D+00 E= 2.087796D-01 MO Center= -7.2D-01, 1.9D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.967762 4 C s 188 -13.843670 7 C s 43 -12.737117 2 C s 102 5.453996 4 C px 189 5.436688 7 C px 468 4.441203 17 H s 362 -4.410227 13 C s 39 -4.301380 2 C s 467 3.248482 17 H s 184 -2.857128 7 C s Vector 99 Occ=0.000000D+00 E= 2.164360D-01 MO Center= 6.5D-01, -2.7D-01, 4.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.920331 10 C s 362 -19.534490 13 C s 188 -16.661928 7 C s 43 14.450443 2 C s 101 -8.777259 4 C s 103 -5.869995 4 C py 276 -5.078075 10 C px 278 4.414790 10 C pz 365 4.250187 13 C pz 277 -3.538344 10 C py Vector 100 Occ=0.000000D+00 E= 2.210968D-01 MO Center= -4.6D-01, 5.1D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.281933 4 C s 188 -7.616928 7 C s 275 5.924302 10 C s 362 -3.360072 13 C s 271 -2.827802 10 C s 102 2.662685 4 C px 189 2.548162 7 C px 72 -1.508102 3 F s 159 -1.468629 6 F s 39 1.366554 2 C s Vector 101 Occ=0.000000D+00 E= 2.310257D-01 MO Center= 5.2D-01, -5.6D-02, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.274276 7 C s 275 -24.800528 10 C s 101 -17.219399 4 C s 43 7.331958 2 C s 191 6.314817 7 C pz 278 4.554472 10 C pz 190 3.424211 7 C py 271 -3.440149 10 C s 277 3.304366 10 C py 362 3.118800 13 C s Vector 102 Occ=0.000000D+00 E= 2.336229D-01 MO Center= -2.8D-01, 4.6D-02, 4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 31.160294 4 C s 188 -20.959630 7 C s 43 -14.903235 2 C s 189 5.210376 7 C px 102 4.840017 4 C px 275 4.064168 10 C s 45 3.436717 2 C py 184 2.817713 7 C s 103 2.707993 4 C py 358 2.709108 13 C s Vector 103 Occ=0.000000D+00 E= 2.393401D-01 MO Center= -4.3D-01, -2.8D-03, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.297508 7 C s 275 11.555124 10 C s 362 -8.977257 13 C s 101 -8.615613 4 C s 97 -6.670297 4 C s 189 -5.720621 7 C px 43 -5.528505 2 C s 39 5.216801 2 C s 102 -3.681083 4 C px 365 2.489803 13 C pz Vector 104 Occ=0.000000D+00 E= 2.453469D-01 MO Center= 3.3D-01, -5.4D-02, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.159100 10 C s 362 -12.499121 13 C s 358 9.172438 13 C s 188 8.842395 7 C s 43 -4.803937 2 C s 365 3.757529 13 C pz 278 3.641985 10 C pz 449 -2.987965 16 F s 276 -2.935377 10 C px 420 -2.748117 15 F s Vector 105 Occ=0.000000D+00 E= 2.492257D-01 MO Center= -1.3D-01, 5.0D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.954722 4 C s 275 -15.349726 10 C s 43 -11.066496 2 C s 189 6.125015 7 C px 191 4.187848 7 C pz 277 3.909820 10 C py 102 3.518877 4 C px 358 -3.488178 13 C s 103 3.378919 4 C py 188 -2.863427 7 C s Vector 106 Occ=0.000000D+00 E= 2.511534D-01 MO Center= 1.8D-02, -5.6D-03, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -12.237061 10 C s 101 11.368084 4 C s 43 -9.989803 2 C s 188 8.593986 7 C s 103 2.826691 4 C py 276 2.759544 10 C px 97 -2.576444 4 C s 45 2.369425 2 C py 278 2.316792 10 C pz 358 2.233337 13 C s Vector 107 Occ=0.000000D+00 E= 2.637438D-01 MO Center= -6.2D-02, -3.6D-01, 9.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.540501 4 C s 188 -11.752758 7 C s 43 -10.058271 2 C s 358 6.516196 13 C s 184 -4.265778 7 C s 189 3.895089 7 C px 102 3.789273 4 C px 97 -2.721035 4 C s 246 2.107557 9 F s 103 2.003155 4 C py Vector 108 Occ=0.000000D+00 E= 2.706974D-01 MO Center= 5.4D-01, -4.8D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.279532 4 C s 188 -17.117497 7 C s 275 15.969733 10 C s 43 -14.459170 2 C s 362 -10.206922 13 C s 184 7.142937 7 C s 103 3.502235 4 C py 189 3.511558 7 C px 102 3.426483 4 C px 217 -3.431221 8 F s Vector 109 Occ=0.000000D+00 E= 2.742791D-01 MO Center= 6.4D-01, 6.9D-01, 8.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.278934 7 C s 275 -14.555212 10 C s 101 -10.646902 4 C s 271 6.694070 10 C s 362 5.537054 13 C s 43 5.470129 2 C s 276 3.386793 10 C px 39 -3.274127 2 C s 97 -2.565540 4 C s 304 -2.464618 11 F s Vector 110 Occ=0.000000D+00 E= 2.803303D-01 MO Center= -6.9D-02, -5.1D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.977076 10 C s 362 -17.059291 13 C s 101 -16.715505 4 C s 189 -5.945825 7 C px 191 -5.088535 7 C pz 365 4.979205 13 C pz 43 4.784229 2 C s 276 -4.451604 10 C px 277 -4.095836 10 C py 102 -3.733407 4 C px Vector 111 Occ=0.000000D+00 E= 2.923216D-01 MO Center= 4.7D-02, 3.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.260771 7 C s 101 22.145055 4 C s 275 -10.157673 10 C s 189 8.534635 7 C px 39 -8.198683 2 C s 102 6.849731 4 C px 468 4.904850 17 H s 271 -4.825996 10 C s 44 4.375996 2 C px 304 3.530025 11 F s Vector 112 Occ=0.000000D+00 E= 3.023956D-01 MO Center= -4.2D-01, -3.2D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.340286 7 C s 275 -16.572777 10 C s 101 -14.941450 4 C s 191 5.537698 7 C pz 102 -4.602928 4 C px 278 4.492747 10 C pz 276 4.198007 10 C px 190 3.714499 7 C py 362 -3.277954 13 C s 97 3.184163 4 C s Vector 113 Occ=0.000000D+00 E= 3.096763D-01 MO Center= 1.7D-01, -4.0D-01, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.715159 7 C s 275 -18.117424 10 C s 101 14.197440 4 C s 43 -9.343189 2 C s 191 6.654043 7 C pz 97 6.182808 4 C s 278 5.073385 10 C pz 362 -4.522709 13 C s 103 3.767279 4 C py 159 -3.595753 6 F s Vector 114 Occ=0.000000D+00 E= 3.139171D-01 MO Center= 3.9D-02, -4.1D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.559176 7 C s 275 -10.248404 10 C s 191 3.368055 7 C pz 184 3.090266 7 C s 43 -3.047822 2 C s 190 2.976528 7 C py 358 -2.728589 13 C s 276 2.442702 10 C px 246 -2.205789 9 F s 103 2.183175 4 C py Vector 115 Occ=0.000000D+00 E= 3.173965D-01 MO Center= 2.8D-01, 3.8D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.044115 10 C s 101 -4.987920 4 C s 184 3.364855 7 C s 276 -3.201899 10 C px 39 -2.840344 2 C s 358 2.783714 13 C s 362 -2.261854 13 C s 102 -2.233013 4 C px 104 -2.235193 4 C pz 72 1.970933 3 F s Vector 116 Occ=0.000000D+00 E= 3.214215D-01 MO Center= 8.0D-01, 2.7D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.128699 10 C s 101 -8.557937 4 C s 188 4.489231 7 C s 362 -4.263472 13 C s 276 -3.903002 10 C px 184 -3.360468 7 C s 189 -3.159583 7 C px 391 -2.694151 14 F s 271 2.344601 10 C s 333 -2.227385 12 F s Vector 117 Occ=0.000000D+00 E= 3.270742D-01 MO Center= 5.4D-01, 3.2D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.994120 10 C s 358 -3.247726 13 C s 44 2.772791 2 C px 468 2.093128 17 H s 39 -1.953531 2 C s 184 -1.878592 7 C s 188 -1.856577 7 C s 190 -1.746345 7 C py 97 1.713393 4 C s 103 1.702679 4 C py Vector 118 Occ=0.000000D+00 E= 3.302226D-01 MO Center= 3.0D-01, -4.7D-01, 8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.202741 4 C s 188 4.476338 7 C s 362 -4.159272 13 C s 43 -3.875188 2 C s 278 3.019098 10 C pz 275 -2.877748 10 C s 102 2.499112 4 C px 39 -1.684120 2 C s 358 1.682980 13 C s 97 -1.605518 4 C s Vector 119 Occ=0.000000D+00 E= 3.349503D-01 MO Center= 4.8D-01, 1.9D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.090752 4 C s 362 -9.263520 13 C s 278 6.832290 10 C pz 102 3.897420 4 C px 43 -3.496998 2 C s 189 3.383031 7 C px 97 3.330588 4 C s 271 -2.457045 10 C s 190 2.343866 7 C py 159 -2.331266 6 F s Vector 120 Occ=0.000000D+00 E= 3.399133D-01 MO Center= -2.5D-01, -1.7D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.243849 10 C s 362 -13.964071 13 C s 101 -5.761633 4 C s 188 5.642939 7 C s 102 -3.997752 4 C px 278 3.435306 10 C pz 277 -3.252679 10 C py 365 2.840797 13 C pz 276 -2.397348 10 C px 304 -2.296068 11 F s Vector 121 Occ=0.000000D+00 E= 3.516675D-01 MO Center= -6.1D-01, -5.1D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.823707 2 C s 101 -10.892261 4 C s 275 -4.799434 10 C s 103 -3.602880 4 C py 102 3.366313 4 C px 188 3.092000 7 C s 39 2.880719 2 C s 45 -2.460343 2 C py 104 2.238576 4 C pz 276 1.940347 10 C px Vector 122 Occ=0.000000D+00 E= 3.540112D-01 MO Center= -1.7D-01, 4.9D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.383535 13 C s 97 3.290773 4 C s 278 -2.531874 10 C pz 44 -2.496071 2 C px 14 2.456126 1 F s 468 -2.008416 17 H s 104 -1.742056 4 C pz 191 1.599000 7 C pz 101 -1.544890 4 C s 449 -1.479433 16 F s Vector 123 Occ=0.000000D+00 E= 3.555569D-01 MO Center= -3.2D-01, 7.2D-01, -7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.527995 2 C s 101 -3.369459 4 C s 271 3.328865 10 C s 102 -3.117708 4 C px 72 -2.131297 3 F s 190 1.880941 7 C py 217 1.878776 8 F s 191 -1.682154 7 C pz 188 1.665010 7 C s 275 -1.650079 10 C s Vector 124 Occ=0.000000D+00 E= 3.623268D-01 MO Center= 6.7D-02, -4.3D-01, -7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.427010 7 C pz 189 4.331982 7 C px 43 3.771728 2 C s 101 -3.364677 4 C s 104 -2.439837 4 C pz 130 2.228137 5 F s 103 -2.135145 4 C py 333 -2.059916 12 F s 362 -1.991671 13 C s 276 -1.682050 10 C px Vector 125 Occ=0.000000D+00 E= 3.671635D-01 MO Center= -1.7D-02, -5.9D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.104410 10 C s 101 6.519502 4 C s 188 -6.339285 7 C s 43 -4.030385 2 C s 190 -3.738003 7 C py 102 -3.576287 4 C px 278 3.503475 10 C pz 362 -3.453772 13 C s 103 2.786734 4 C py 39 2.622780 2 C s Vector 126 Occ=0.000000D+00 E= 3.723281D-01 MO Center= 6.9D-02, 5.9D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.011120 4 C s 43 9.652332 2 C s 97 -5.107288 4 C s 103 -4.881997 4 C py 277 -4.681870 10 C py 39 4.543849 2 C s 278 -3.608882 10 C pz 364 3.217966 13 C py 190 2.965527 7 C py 358 -2.583525 13 C s Vector 127 Occ=0.000000D+00 E= 3.736458D-01 MO Center= -1.1D+00, 6.8D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.821567 2 C s 362 -8.890758 13 C s 275 5.531569 10 C s 468 -4.650033 17 H s 97 2.881742 4 C s 365 2.625906 13 C pz 184 -2.376730 7 C s 101 -2.307898 4 C s 358 2.250901 13 C s 14 -2.237274 1 F s Vector 128 Occ=0.000000D+00 E= 3.842330D-01 MO Center= -5.4D-02, 1.6D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.204635 10 C s 362 -7.544039 13 C s 43 -5.966843 2 C s 276 -5.897559 10 C px 104 5.614870 4 C pz 101 5.268469 4 C s 184 -4.354058 7 C s 188 -3.933317 7 C s 191 -3.575826 7 C pz 271 2.834126 10 C s Vector 129 Occ=0.000000D+00 E= 3.870585D-01 MO Center= -6.8D-02, 1.9D-01, 6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.844158 2 C s 189 6.236843 7 C px 101 -5.966730 4 C s 278 4.997992 10 C pz 103 -4.533042 4 C py 104 -4.528675 4 C pz 362 -4.496251 13 C s 188 4.443480 7 C s 39 4.148733 2 C s 190 3.450971 7 C py Vector 130 Occ=0.000000D+00 E= 3.932330D-01 MO Center= -4.4D-01, 4.7D-01, -5.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.255010 4 C s 43 -19.927010 2 C s 275 -9.166553 10 C s 362 -4.559780 13 C s 188 3.630299 7 C s 189 3.590504 7 C px 420 3.579963 15 F s 45 3.300606 2 C py 271 3.276740 10 C s 39 3.242852 2 C s Vector 131 Occ=0.000000D+00 E= 4.056337D-01 MO Center= 1.3D-01, -4.4D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.477567 7 C s 43 -17.259585 2 C s 189 -10.742690 7 C px 362 -9.818458 13 C s 101 -8.287112 4 C s 103 8.075000 4 C py 102 -7.416524 4 C px 191 3.350124 7 C pz 365 3.345988 13 C pz 97 3.267376 4 C s Vector 132 Occ=0.000000D+00 E= 4.081670D-01 MO Center= 5.6D-03, -3.3D-02, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.466655 7 C s 275 -22.989114 10 C s 278 12.166229 10 C pz 190 8.429940 7 C py 189 7.660860 7 C px 191 7.030294 7 C pz 362 -5.817860 13 C s 104 -4.120335 4 C pz 103 -3.412586 4 C py 246 -3.017716 9 F s Vector 133 Occ=0.000000D+00 E= 4.141462D-01 MO Center= -3.0D-02, 2.2D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.869994 7 C s 275 -30.569382 10 C s 101 -17.698799 4 C s 43 14.100159 2 C s 362 12.270610 13 C s 191 7.404807 7 C pz 276 4.256442 10 C px 72 -3.790586 3 F s 271 -3.376788 10 C s 277 3.252481 10 C py Vector 134 Occ=0.000000D+00 E= 4.169807D-01 MO Center= 2.3D-01, 1.5D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.414676 4 C s 188 -33.132385 7 C s 43 -16.683056 2 C s 362 11.755078 13 C s 275 -10.604320 10 C s 189 8.971451 7 C px 102 6.901221 4 C px 103 5.818355 4 C py 278 -5.618571 10 C pz 277 4.539817 10 C py Vector 135 Occ=0.000000D+00 E= 4.235671D-01 MO Center= 3.0D-01, -4.8D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.776452 7 C s 101 -21.554688 4 C s 275 -10.441628 10 C s 43 8.930180 2 C s 271 6.427831 10 C s 190 5.728095 7 C py 103 -4.939885 4 C py 304 -4.272609 11 F s 184 -3.774048 7 C s 189 -3.107462 7 C px Vector 136 Occ=0.000000D+00 E= 4.283267D-01 MO Center= 3.9D-01, -1.2D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.826390 7 C s 101 -24.949133 4 C s 275 -22.145651 10 C s 276 5.826745 10 C px 43 5.503271 2 C s 278 5.380519 10 C pz 102 -5.233058 4 C px 358 -4.522882 13 C s 97 4.273949 4 C s 449 3.968550 16 F s Vector 137 Occ=0.000000D+00 E= 4.416021D-01 MO Center= 3.2D-01, -1.1D-01, 5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.486775 10 C s 188 -41.592200 7 C s 362 -32.970369 13 C s 43 19.709553 2 C s 103 -9.434773 4 C py 102 9.290568 4 C px 276 -8.630263 10 C px 365 7.248668 13 C pz 189 6.747277 7 C px 278 6.510331 10 C pz Vector 138 Occ=0.000000D+00 E= 4.430157D-01 MO Center= -3.7D-01, -6.1D-01, -2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.638734 4 C s 188 -33.233209 7 C s 362 -14.518054 13 C s 275 10.599520 10 C s 189 9.094012 7 C px 102 8.720782 4 C px 184 6.915227 7 C s 97 -5.970297 4 C s 278 4.675690 10 C pz 365 3.907752 13 C pz Vector 139 Occ=0.000000D+00 E= 4.523583D-01 MO Center= 2.1D-01, 8.7D-02, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 48.436683 10 C s 188 -24.779304 7 C s 362 -22.695334 13 C s 43 12.334390 2 C s 101 -11.993067 4 C s 191 -7.255911 7 C pz 276 -5.770994 10 C px 365 5.112426 13 C pz 277 -4.858073 10 C py 103 -4.331921 4 C py Vector 140 Occ=0.000000D+00 E= 4.610882D-01 MO Center= 4.8D-01, 1.3D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 57.480681 10 C s 188 -36.150331 7 C s 43 -13.892604 2 C s 191 -12.380232 7 C pz 189 -10.559726 7 C px 278 -8.530322 10 C pz 276 -8.203680 10 C px 362 -6.386897 13 C s 277 -6.070507 10 C py 102 -5.068947 4 C px Vector 141 Occ=0.000000D+00 E= 4.663028D-01 MO Center= -7.0D-02, -1.1D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.503188 10 C s 101 24.126409 4 C s 188 -23.486852 7 C s 362 -17.809350 13 C s 43 -10.089955 2 C s 184 -9.918611 7 C s 276 -5.886923 10 C px 102 4.339077 4 C px 333 -4.349934 12 F s 365 4.116242 13 C pz Vector 142 Occ=0.000000D+00 E= 4.807929D-01 MO Center= -2.4D-01, -1.7D-01, -9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.343932 7 C s 101 -24.040744 4 C s 275 12.300246 10 C s 97 -11.236768 4 C s 184 10.760429 7 C s 362 -8.437555 13 C s 102 -7.380245 4 C px 189 -6.700607 7 C px 246 -6.493772 9 F s 159 4.952716 6 F s Vector 143 Occ=0.000000D+00 E= 4.874660D-01 MO Center= 5.6D-01, -1.3D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.981471 4 C s 188 -23.320193 7 C s 362 22.387467 13 C s 275 -18.122207 10 C s 43 -11.562913 2 C s 278 -9.014098 10 C pz 184 -7.100215 7 C s 190 -5.861988 7 C py 97 5.316101 4 C s 217 5.131309 8 F s Vector 144 Occ=0.000000D+00 E= 5.007682D-01 MO Center= -2.9D-01, 1.6D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.666486 4 C s 43 -34.664070 2 C s 275 18.503859 10 C s 362 -18.233668 13 C s 103 9.626044 4 C py 184 -8.997915 7 C s 39 -8.742594 2 C s 45 6.824978 2 C py 188 -6.228682 7 C s 130 -5.527318 5 F s Vector 145 Occ=0.000000D+00 E= 5.068510D-01 MO Center= -3.5D-01, 3.7D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.592811 10 C s 101 17.655828 4 C s 188 -17.606749 7 C s 362 -14.421052 13 C s 97 9.131580 4 C s 43 -7.105817 2 C s 333 -6.873746 12 F s 130 -5.884806 5 F s 276 -5.433158 10 C px 277 -4.512341 10 C py Vector 146 Occ=0.000000D+00 E= 5.212767D-01 MO Center= 3.5D-01, -1.1D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 48.946468 7 C s 362 -19.290646 13 C s 101 -16.812802 4 C s 271 -16.851071 10 C s 278 7.263067 10 C pz 217 -6.833644 8 F s 97 -6.495590 4 C s 189 -6.506027 7 C px 190 6.344846 7 C py 102 -6.281074 4 C px Vector 147 Occ=0.000000D+00 E= 5.298057D-01 MO Center= 1.3D-01, 4.3D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.480020 4 C s 271 15.902629 10 C s 184 -10.024213 7 C s 275 -8.526301 10 C s 43 -7.971857 2 C s 39 -5.896466 2 C s 358 -5.918423 13 C s 103 4.610484 4 C py 333 -4.618215 12 F s 130 -4.044072 5 F s Vector 148 Occ=0.000000D+00 E= 5.499666D-01 MO Center= -1.1D+00, 2.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 54.780949 4 C s 43 -34.325707 2 C s 275 -18.392505 10 C s 358 12.350894 13 C s 39 -10.190844 2 C s 103 9.629634 4 C py 45 6.549979 2 C py 189 6.160741 7 C px 188 -5.680353 7 C s 184 5.299511 7 C s Vector 149 Occ=0.000000D+00 E= 5.632100D-01 MO Center= -7.2D-01, 4.9D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.938142 7 C s 358 -8.672943 13 C s 101 8.432747 4 C s 97 7.215642 4 C s 274 6.341722 10 C pz 43 -5.335292 2 C s 39 -5.102421 2 C s 42 3.782002 2 C pz 275 -3.219688 10 C s 361 2.946688 13 C pz Vector 150 Occ=0.000000D+00 E= 5.694804D-01 MO Center= -7.3D-01, 5.1D-01, -3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.483521 10 C s 188 -11.739516 7 C s 358 -10.413577 13 C s 362 -9.570679 13 C s 97 5.856236 4 C s 101 5.521071 4 C s 449 4.322647 16 F s 39 3.874750 2 C s 467 3.705847 17 H s 40 3.380385 2 C px Vector 151 Occ=0.000000D+00 E= 5.896413D-01 MO Center= -1.2D+00, 1.6D-01, -7.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.047570 4 C s 43 -12.316522 2 C s 39 8.354886 2 C s 97 -6.103015 4 C s 358 -5.006019 13 C s 188 -4.737758 7 C s 98 3.857971 4 C px 275 -3.659073 10 C s 14 -3.639567 1 F s 102 3.451944 4 C px Vector 152 Occ=0.000000D+00 E= 6.124277D-01 MO Center= -9.8D-01, 6.4D-01, -8.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.271771 7 C s 184 -16.205385 7 C s 362 -10.087447 13 C s 275 9.165263 10 C s 39 -8.499331 2 C s 43 -7.215573 2 C s 271 6.239637 10 C s 98 5.584696 4 C px 101 -5.253057 4 C s 41 -4.902276 2 C py Vector 153 Occ=0.000000D+00 E= 6.268908D-01 MO Center= -2.2D-02, -1.7D-01, 4.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.446295 4 C s 271 -10.014458 10 C s 358 -9.998102 13 C s 275 -8.764103 10 C s 43 7.500313 2 C s 391 5.296018 14 F s 39 4.794211 2 C s 93 -4.742842 4 C s 189 4.381868 7 C px 185 3.934634 7 C px Vector 154 Occ=0.000000D+00 E= 6.308737D-01 MO Center= -3.9D-01, 2.8D-01, 3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.589188 7 C s 271 -15.046195 10 C s 275 -14.082282 10 C s 184 13.159710 7 C s 97 -10.221488 4 C s 101 -6.718740 4 C s 449 5.096450 16 F s 358 -4.476881 13 C s 14 4.393317 1 F s 361 -4.247899 13 C pz Vector 155 Occ=0.000000D+00 E= 6.408721D-01 MO Center= 2.9D-01, -4.9D-01, 1.0D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.731565 13 C s 39 8.516454 2 C s 101 -6.220572 4 C s 354 -5.244916 13 C s 420 -4.873428 15 F s 99 -4.161192 4 C py 97 3.989989 4 C s 275 3.859453 10 C s 43 3.834107 2 C s 41 -3.151632 2 C py Vector 156 Occ=0.000000D+00 E= 6.482801D-01 MO Center= 3.9D-01, -4.5D-02, 1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.688467 13 C s 101 -11.607987 4 C s 97 11.286194 4 C s 275 10.247763 10 C s 184 -9.703783 7 C s 274 -6.405754 10 C pz 271 -6.164112 10 C s 362 -5.880396 13 C s 185 -5.605822 7 C px 188 5.437298 7 C s Vector 157 Occ=0.000000D+00 E= 6.576186D-01 MO Center= 4.5D-02, -3.7D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.174662 7 C s 188 7.629638 7 C s 189 -4.157987 7 C px 130 -3.987168 5 F s 275 3.998477 10 C s 362 -3.929352 13 C s 358 3.861180 13 C s 72 3.732582 3 F s 246 -3.716317 9 F s 180 -3.696207 7 C s Vector 158 Occ=0.000000D+00 E= 6.717680D-01 MO Center= 3.7D-01, -2.5D-01, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.104689 7 C s 188 -14.310037 7 C s 275 13.622255 10 C s 101 13.283867 4 C s 358 11.097527 13 C s 271 -9.935800 10 C s 43 -8.017483 2 C s 39 -6.613145 2 C s 362 -6.389705 13 C s 246 -5.911339 9 F s Vector 159 Occ=0.000000D+00 E= 6.761946D-01 MO Center= -2.9D-01, 4.2D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.027076 10 C s 39 14.517854 2 C s 97 -10.471759 4 C s 101 -8.946281 4 C s 14 -5.815340 1 F s 159 4.887719 6 F s 43 4.629599 2 C s 275 4.577601 10 C s 304 -4.402298 11 F s 267 -4.372645 10 C s Vector 160 Occ=0.000000D+00 E= 6.887335D-01 MO Center= -2.6D-01, 4.2D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.777340 2 C s 101 14.917972 4 C s 358 14.330372 13 C s 275 13.910438 10 C s 362 -8.964285 13 C s 184 8.199013 7 C s 271 -7.753721 10 C s 43 -7.469373 2 C s 97 -7.020245 4 C s 72 -6.839745 3 F s Vector 161 Occ=0.000000D+00 E= 6.967385D-01 MO Center= 1.8D-01, -2.4D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.817575 7 C s 97 21.745711 4 C s 271 20.787415 10 C s 184 -11.337406 7 C s 362 -9.354230 13 C s 101 -9.138227 4 C s 304 -8.276768 11 F s 358 -8.184527 13 C s 333 -7.929512 12 F s 39 -7.549943 2 C s Vector 162 Occ=0.000000D+00 E= 7.128289D-01 MO Center= -1.5D-01, 1.1D-01, 9.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.170675 4 C s 358 -18.808607 13 C s 43 -12.043004 2 C s 271 11.766512 10 C s 275 -10.739978 10 C s 97 5.972718 4 C s 159 -5.935214 6 F s 420 5.512779 15 F s 103 5.166054 4 C py 354 4.471541 13 C s Vector 163 Occ=0.000000D+00 E= 7.295308D-01 MO Center= 2.8D-01, -1.1D-01, -1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.416693 10 C s 97 14.844933 4 C s 271 -14.463648 10 C s 362 -9.986616 13 C s 188 -9.348129 7 C s 39 -7.030139 2 C s 333 5.902721 12 F s 184 4.586539 7 C s 217 -4.354489 8 F s 130 -3.929118 5 F s Vector 164 Occ=0.000000D+00 E= 7.522127D-01 MO Center= 4.1D-01, -2.1D-01, 7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.477227 7 C s 275 -22.241062 10 C s 101 -13.144183 4 C s 39 10.641207 2 C s 43 7.797365 2 C s 184 -7.741353 7 C s 271 -6.457503 10 C s 97 6.265809 4 C s 360 5.564920 13 C py 391 5.154565 14 F s Vector 165 Occ=0.000000D+00 E= 7.692377D-01 MO Center= -1.8D-01, -1.7D-01, 2.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.684635 7 C s 39 -15.900778 2 C s 101 15.566072 4 C s 275 14.210973 10 C s 188 -13.271178 7 C s 358 -12.040438 13 C s 43 -7.900946 2 C s 362 -5.909397 13 C s 217 -5.445553 8 F s 180 -5.287833 7 C s Vector 166 Occ=0.000000D+00 E= 7.847316D-01 MO Center= -1.0D+00, 6.7D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -13.492133 13 C s 39 12.368709 2 C s 275 9.228879 10 C s 188 -8.476878 7 C s 184 -7.749031 7 C s 271 6.898831 10 C s 14 -6.258583 1 F s 97 -4.967119 4 C s 362 -4.851323 13 C s 130 4.016513 5 F s Vector 167 Occ=0.000000D+00 E= 7.974965D-01 MO Center= -2.3D-01, 1.0D-01, -7.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.913376 4 C s 271 -23.391733 10 C s 358 21.058920 13 C s 39 -19.717152 2 C s 275 7.256651 10 C s 93 -5.548941 4 C s 267 5.102727 10 C s 99 4.691924 4 C py 184 -4.639180 7 C s 185 4.209639 7 C px Vector 168 Occ=0.000000D+00 E= 8.077265D-01 MO Center= 5.8D-01, 3.3D-02, 5.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.355417 2 C s 275 5.358328 10 C s 449 4.503859 16 F s 14 -4.353965 1 F s 358 -3.927264 13 C s 359 3.909768 13 C px 35 -3.847592 2 C s 184 3.807840 7 C s 186 -3.801943 7 C py 362 -3.744029 13 C s Vector 169 Occ=0.000000D+00 E= 8.222584D-01 MO Center= -1.3D-01, -3.6D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.631008 7 C s 271 -16.142734 10 C s 97 -11.568237 4 C s 101 -10.737497 4 C s 43 9.071871 2 C s 39 -6.842675 2 C s 180 -5.751442 7 C s 187 5.249985 7 C pz 159 4.794351 6 F s 188 -4.390031 7 C s Vector 170 Occ=0.000000D+00 E= 8.901632D-01 MO Center= -3.2D-01, 1.3D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.832235 4 C s 275 -5.797342 10 C s 188 -4.467659 7 C s 185 -3.883869 7 C px 130 -3.443542 5 F s 189 3.249828 7 C px 102 2.980197 4 C px 98 -2.895314 4 C px 333 2.845143 12 F s 273 -2.531605 10 C py Vector 171 Occ=0.000000D+00 E= 9.200066D-01 MO Center= -3.0D-01, 1.2D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -12.146586 10 C s 97 11.206698 4 C s 186 7.580732 7 C py 39 -6.046363 2 C s 100 5.667211 4 C pz 358 5.195958 13 C s 130 -4.758738 5 F s 246 -4.755373 9 F s 273 -4.557158 10 C py 217 4.096692 8 F s Vector 172 Occ=0.000000D+00 E= 9.737641D-01 MO Center= -6.5D-01, 3.5D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.382882 2 C s 271 8.084232 10 C s 40 4.643072 2 C px 101 3.778242 4 C s 333 -3.752788 12 F s 275 3.555268 10 C s 184 -3.455683 7 C s 98 -3.281140 4 C px 273 3.209758 10 C py 358 -3.144905 13 C s Vector 173 Occ=0.000000D+00 E= 9.816497D-01 MO Center= -4.9D-01, 2.4D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.850157 10 C s 358 5.774141 13 C s 188 -5.214432 7 C s 362 -4.099586 13 C s 271 -3.817203 10 C s 100 3.058823 4 C pz 304 3.022443 11 F s 187 -2.749061 7 C pz 360 -2.429041 13 C py 272 -2.087018 10 C px Vector 174 Occ=0.000000D+00 E= 9.959505D-01 MO Center= -7.9D-01, 2.8D-01, -6.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.551126 10 C s 362 -5.334885 13 C s 188 -4.520640 7 C s 101 4.215332 4 C s 100 4.018087 4 C pz 159 3.704591 6 F s 186 -3.532512 7 C py 187 -2.301712 7 C pz 42 -2.212283 2 C pz 97 2.053066 4 C s Vector 175 Occ=0.000000D+00 E= 1.023695D+00 MO Center= -1.5D-01, -3.2D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.859659 2 C s 97 -8.843295 4 C s 358 -7.700691 13 C s 362 -5.703180 13 C s 188 4.881200 7 C s 275 4.666867 10 C s 271 4.518049 10 C s 184 4.492734 7 C s 99 -3.966307 4 C py 272 -3.868242 10 C px Vector 176 Occ=0.000000D+00 E= 1.028850D+00 MO Center= -1.3D-01, 1.9D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.598868 7 C s 184 5.986349 7 C s 101 -5.494970 4 C s 272 5.272568 10 C px 362 -4.151037 13 C s 185 -3.510498 7 C px 189 -3.241618 7 C px 304 -2.858297 11 F s 359 -2.548924 13 C px 42 2.500674 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059724D+00 MO Center= 3.4D-02, -2.2D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.246811 2 C s 101 -6.605979 4 C s 185 -4.753367 7 C px 360 3.844691 13 C py 186 -3.757916 7 C py 97 -3.564408 4 C s 246 3.559502 9 F s 274 -3.472533 10 C pz 420 -3.355868 15 F s 98 -2.973561 4 C px Vector 178 Occ=0.000000D+00 E= 1.080527D+00 MO Center= -8.1D-01, 3.8D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.200319 4 C s 188 -11.225715 7 C s 184 -6.718631 7 C s 97 5.107485 4 C s 43 -4.626371 2 C s 100 4.461969 4 C pz 39 -4.078234 2 C s 273 4.029216 10 C py 362 3.408633 13 C s 42 -3.241661 2 C pz Vector 179 Occ=0.000000D+00 E= 1.113031D+00 MO Center= -5.0D-01, 1.1D-01, -5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.014404 7 C s 271 -8.204929 10 C s 275 -6.237380 10 C s 358 4.675759 13 C s 188 4.579447 7 C s 359 -3.752002 13 C px 449 -3.737643 16 F s 272 3.678656 10 C px 100 3.364599 4 C pz 97 -2.915624 4 C s Vector 180 Occ=0.000000D+00 E= 1.134620D+00 MO Center= 6.0D-02, 7.1D-02, 8.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.734363 4 C s 97 8.752265 4 C s 275 -8.621849 10 C s 271 -6.835933 10 C s 39 -5.835477 2 C s 43 -5.750216 2 C s 186 -4.545471 7 C py 99 4.304574 4 C py 217 -3.563223 8 F s 360 3.365236 13 C py Vector 181 Occ=0.000000D+00 E= 1.146104D+00 MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.378180 7 C pz 275 -3.999849 10 C s 42 -3.592136 2 C pz 72 -3.073953 3 F s 246 3.051483 9 F s 101 2.822970 4 C s 362 2.562774 13 C s 188 -2.448466 7 C s 360 -2.452321 13 C py 272 2.164297 10 C px Vector 182 Occ=0.000000D+00 E= 1.178777D+00 MO Center= -8.1D-01, 3.8D-01, -3.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.025386 7 C s 271 -7.485099 10 C s 358 4.803573 13 C s 14 3.682115 1 F s 272 3.399295 10 C px 361 -3.109216 13 C pz 275 -2.932663 10 C s 42 -2.880998 2 C pz 184 2.621550 7 C s 185 -2.295669 7 C px Vector 183 Occ=0.000000D+00 E= 1.189751D+00 MO Center= -4.3D-01, 2.4D-01, 1.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.362107 10 C s 101 10.255449 4 C s 188 -9.812240 7 C s 184 -7.526335 7 C s 358 -5.876614 13 C s 361 4.371839 13 C pz 275 4.116222 10 C s 43 -4.010580 2 C s 97 3.560358 4 C s 42 -3.482225 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205504D+00 MO Center= -3.7D-01, 1.8D-01, -4.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.476810 7 C s 271 -5.367502 10 C s 97 -4.607075 4 C s 39 4.229709 2 C s 188 4.234834 7 C s 41 -3.477770 2 C py 358 3.166822 13 C s 187 2.871282 7 C pz 99 -2.257376 4 C py 362 -2.171377 13 C s Vector 185 Occ=0.000000D+00 E= 1.217266D+00 MO Center= -5.7D-01, 3.0D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.361592 2 C py 271 -5.383101 10 C s 39 -4.456477 2 C s 98 -4.204514 4 C px 184 3.610957 7 C s 99 2.388286 4 C py 10 -2.308103 1 F s 186 2.293803 7 C py 275 2.300268 10 C s 359 2.232301 13 C px Vector 186 Occ=0.000000D+00 E= 1.245487D+00 MO Center= -3.2D-02, -1.2D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.134357 13 C s 271 -6.251508 10 C s 39 5.675412 2 C s 361 -5.349103 13 C pz 274 -4.366465 10 C pz 43 3.789772 2 C s 184 3.527648 7 C s 101 -3.298331 4 C s 99 -2.779049 4 C py 372 -2.687665 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255614D+00 MO Center= 2.9D-01, 1.0D-01, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.645916 13 C s 449 -3.140994 16 F s 98 2.888042 4 C px 101 -2.320460 4 C s 39 2.285816 2 C s 275 2.233570 10 C s 271 -2.216873 10 C s 359 -2.120235 13 C px 185 2.015770 7 C px 304 1.928136 11 F s Vector 188 Occ=0.000000D+00 E= 1.258867D+00 MO Center= -9.6D-03, 6.1D-02, 1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.455501 4 C s 184 -4.878603 7 C s 188 4.867856 7 C s 39 -3.683816 2 C s 101 -3.254290 4 C s 333 -3.013693 12 F s 14 2.886090 1 F s 273 2.829552 10 C py 391 2.491867 14 F s 180 2.390439 7 C s Vector 189 Occ=0.000000D+00 E= 1.264021D+00 MO Center= 8.8D-02, 2.5D-01, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.265891 7 C s 271 -12.896953 10 C s 97 -8.459031 4 C s 267 4.650807 10 C s 101 4.600798 4 C s 180 -3.761322 7 C s 288 3.590666 10 C dyy 43 -3.159699 2 C s 285 3.049120 10 C dxx 290 3.059352 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286267D+00 MO Center= -1.2D-01, -1.6D-01, -5.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.706866 7 C s 188 -3.706534 7 C s 43 3.508447 2 C s 14 2.968519 1 F s 39 -2.582866 2 C s 97 2.565788 4 C s 159 -2.437441 6 F s 72 -2.159913 3 F s 180 2.106185 7 C s 242 -2.104386 9 F s Vector 191 Occ=0.000000D+00 E= 1.295516D+00 MO Center= 1.7D-01, -1.5D-01, -2.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.877212 10 C s 101 4.788535 4 C s 97 -3.966023 4 C s 188 -3.437776 7 C s 362 -3.423319 13 C s 272 -2.532218 10 C px 304 2.420124 11 F s 72 -2.226605 3 F s 100 -1.761705 4 C pz 159 -1.711360 6 F s Vector 192 Occ=0.000000D+00 E= 1.299204D+00 MO Center= 5.5D-01, 1.0D-01, 5.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.633621 10 C s 43 -6.424669 2 C s 101 5.946656 4 C s 362 -5.302232 13 C s 420 3.082052 15 F s 184 -2.503392 7 C s 103 2.433873 4 C py 273 -2.154066 10 C py 186 -2.055750 7 C py 188 -1.988565 7 C s Vector 193 Occ=0.000000D+00 E= 1.310683D+00 MO Center= 1.3D-01, -3.3D-01, 9.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.371433 7 C s 101 -3.030033 4 C s 271 -2.806320 10 C s 97 -2.698794 4 C s 391 -2.529533 14 F s 43 2.365395 2 C s 449 2.319995 16 F s 72 -2.308091 3 F s 387 1.823617 14 F s 98 1.660840 4 C px Vector 194 Occ=0.000000D+00 E= 1.315234D+00 MO Center= 3.6D-01, -7.0D-01, 7.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.175233 10 C s 362 -7.377238 13 C s 358 4.090277 13 C s 43 -3.841351 2 C s 271 -3.573694 10 C s 101 3.266807 4 C s 246 -2.939511 9 F s 184 -2.235660 7 C s 203 2.130149 7 C dzz 185 2.118746 7 C px Vector 195 Occ=0.000000D+00 E= 1.322831D+00 MO Center= -1.9D-01, 9.9D-02, 4.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.553386 10 C s 329 -3.548529 12 F s 274 3.302782 10 C pz 98 2.845372 4 C px 358 -2.736126 13 C s 43 2.371896 2 C s 185 2.357444 7 C px 101 -2.204769 4 C s 126 2.058980 5 F s 187 1.969088 7 C pz Vector 196 Occ=0.000000D+00 E= 1.323960D+00 MO Center= -1.8D-01, 1.2D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.775790 7 C s 184 -5.690843 7 C s 271 -4.924754 10 C s 362 -3.580225 13 C s 185 3.296434 7 C px 98 3.272659 4 C px 97 2.873309 4 C s 68 2.730590 3 F s 217 -2.433136 8 F s 39 2.029081 2 C s Vector 197 Occ=0.000000D+00 E= 1.334484D+00 MO Center= 6.8D-02, 1.7D-01, 1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.054410 2 C s 101 -8.232197 4 C s 188 -5.500528 7 C s 184 4.739785 7 C s 39 -4.402735 2 C s 97 -3.436854 4 C s 275 3.345372 10 C s 159 2.788209 6 F s 358 -2.633280 13 C s 103 -2.390438 4 C py Vector 198 Occ=0.000000D+00 E= 1.340288D+00 MO Center= 7.6D-02, 2.1D-02, 1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.977686 4 C s 184 9.384767 7 C s 97 -7.622481 4 C s 188 -6.071359 7 C s 358 -5.719830 13 C s 43 -4.749231 2 C s 93 2.271606 4 C s 180 -2.242473 7 C s 39 2.016560 2 C s 274 2.021064 10 C pz Vector 199 Occ=0.000000D+00 E= 1.343421D+00 MO Center= -4.6D-02, 1.1D-01, 4.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.467275 13 C s 97 8.332617 4 C s 39 -5.832545 2 C s 101 5.425854 4 C s 275 -5.198252 10 C s 188 -5.086080 7 C s 43 -5.058100 2 C s 271 -4.960728 10 C s 449 -3.792204 16 F s 278 -3.678470 10 C pz Vector 200 Occ=0.000000D+00 E= 1.350074D+00 MO Center= -6.1D-01, 2.6D-03, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.149201 10 C s 101 6.503747 4 C s 275 -6.116992 10 C s 97 -4.173317 4 C s 267 -2.466407 10 C s 43 -2.393867 2 C s 242 2.004912 9 F s 288 -1.998640 10 C dyy 68 1.950606 3 F s 159 -1.921639 6 F s Vector 201 Occ=0.000000D+00 E= 1.355566D+00 MO Center= 1.9D-01, 3.7D-02, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.029644 7 C s 184 -6.893578 7 C s 271 6.073405 10 C s 362 -4.614145 13 C s 275 -4.534721 10 C s 278 3.358275 10 C pz 274 -3.066854 10 C pz 187 -3.006515 7 C pz 246 -2.374580 9 F s 97 2.352089 4 C s Vector 202 Occ=0.000000D+00 E= 1.360193D+00 MO Center= -7.3D-02, -3.9D-01, 4.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.394388 7 C s 362 -4.719185 13 C s 39 4.212661 2 C s 271 3.512248 10 C s 213 3.256482 8 F s 217 -3.071917 8 F s 191 3.034169 7 C pz 445 -2.549607 16 F s 358 2.309152 13 C s 275 -2.206273 10 C s Vector 203 Occ=0.000000D+00 E= 1.364222D+00 MO Center= -1.6D-02, 1.2D-01, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.419460 2 C s 275 11.082523 10 C s 362 -10.455192 13 C s 101 -10.184341 4 C s 103 -4.196404 4 C py 188 -3.538803 7 C s 278 3.253722 10 C pz 391 3.002846 14 F s 274 2.688013 10 C pz 45 -2.657104 2 C py Vector 204 Occ=0.000000D+00 E= 1.374792D+00 MO Center= -2.4D-01, 3.1D-02, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.241859 4 C s 188 -11.763363 7 C s 275 11.300006 10 C s 43 -8.634870 2 C s 362 -5.983468 13 C s 97 -5.518789 4 C s 271 -3.953595 10 C s 184 3.212524 7 C s 126 -2.711424 5 F s 10 2.442559 1 F s Vector 205 Occ=0.000000D+00 E= 1.378656D+00 MO Center= 4.5D-01, -6.9D-02, 5.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.732459 10 C s 101 -11.820340 4 C s 189 -4.846496 7 C px 271 -3.719216 10 C s 97 3.490740 4 C s 191 -3.160114 7 C pz 102 -3.135133 4 C px 188 -2.739975 7 C s 276 -2.682296 10 C px 184 2.622535 7 C s Vector 206 Occ=0.000000D+00 E= 1.386319D+00 MO Center= 7.7D-02, -2.2D-01, 2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.280538 2 C s 362 -5.248991 13 C s 188 -3.488709 7 C s 358 -3.186894 13 C s 39 -2.572350 2 C s 278 2.404591 10 C pz 300 2.405904 11 F s 272 -2.181862 10 C px 387 2.109644 14 F s 68 2.000350 3 F s Vector 207 Occ=0.000000D+00 E= 1.387419D+00 MO Center= 4.0D-01, 2.2D-01, 3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.292362 4 C s 43 -6.026291 2 C s 358 4.557425 13 C s 184 3.616572 7 C s 97 3.042389 4 C s 189 2.931251 7 C px 275 -2.675322 10 C s 188 -2.596971 7 C s 271 -2.542844 10 C s 14 2.178539 1 F s Vector 208 Occ=0.000000D+00 E= 1.391784D+00 MO Center= 1.2D-02, 4.9D-01, -6.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.980845 7 C s 275 -15.249192 10 C s 362 7.037487 13 C s 101 -6.159772 4 C s 39 -5.586552 2 C s 43 -4.242293 2 C s 102 -3.489282 4 C px 300 -3.378275 11 F s 97 2.885930 4 C s 14 2.235339 1 F s Vector 209 Occ=0.000000D+00 E= 1.395895D+00 MO Center= 5.5D-02, -2.5D-01, 9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.112221 7 C s 101 -9.379089 4 C s 275 -8.316441 10 C s 358 -6.275743 13 C s 184 6.017571 7 C s 274 3.780256 10 C pz 271 3.732700 10 C s 102 -3.187892 4 C px 278 2.524605 10 C pz 217 -2.432136 8 F s Vector 210 Occ=0.000000D+00 E= 1.410511D+00 MO Center= -1.8D-01, 5.5D-01, -7.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.186603 4 C s 275 -9.990405 10 C s 271 5.425937 10 C s 184 -5.347507 7 C s 43 -4.829043 2 C s 189 4.746565 7 C px 358 -4.257375 13 C s 188 -3.827119 7 C s 102 3.464326 4 C px 39 3.107663 2 C s Vector 211 Occ=0.000000D+00 E= 1.412449D+00 MO Center= -3.2D-01, 7.5D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.816704 10 C s 101 -8.845758 4 C s 39 6.228885 2 C s 362 -5.761944 13 C s 416 -3.974249 15 F s 188 3.452157 7 C s 10 -3.413358 1 F s 189 -3.311334 7 C px 14 2.977170 1 F s 159 2.652834 6 F s Vector 212 Occ=0.000000D+00 E= 1.420392D+00 MO Center= 7.0D-01, -2.8D-01, 6.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.352479 10 C s 188 -13.494930 7 C s 362 -7.907356 13 C s 191 -3.609643 7 C pz 97 3.280905 4 C s 277 -2.872457 10 C py 276 -2.091248 10 C px 365 2.087853 13 C pz 358 1.950755 13 C s 213 -1.901459 8 F s Vector 213 Occ=0.000000D+00 E= 1.426469D+00 MO Center= -1.6D-01, -6.4D-02, -5.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.104515 7 C s 275 -14.337334 10 C s 101 -12.253432 4 C s 278 6.293501 10 C pz 190 4.362364 7 C py 43 4.093152 2 C s 358 3.982451 13 C s 271 -3.425055 10 C s 191 3.296303 7 C pz 362 -3.112531 13 C s Vector 214 Occ=0.000000D+00 E= 1.429985D+00 MO Center= -1.1D-01, -2.7D-01, -3.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.308769 7 C s 275 -18.174619 10 C s 101 -8.996985 4 C s 362 7.770398 13 C s 271 3.705544 10 C s 358 -3.557034 13 C s 213 3.489055 8 F s 97 -3.359733 4 C s 102 -3.200314 4 C px 191 3.133139 7 C pz Vector 215 Occ=0.000000D+00 E= 1.436649D+00 MO Center= 2.2D-01, -1.5D-01, -2.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.061157 7 C s 101 -18.154365 4 C s 275 -7.500474 10 C s 43 7.181314 2 C s 97 5.483870 4 C s 358 -5.228895 13 C s 271 -4.322502 10 C s 362 -3.085272 13 C s 361 -2.852416 13 C pz 246 -2.464406 9 F s Vector 216 Occ=0.000000D+00 E= 1.440957D+00 MO Center= -3.6D-01, 4.8D-03, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.325881 7 C s 43 -7.915208 2 C s 184 -5.771376 7 C s 39 -5.062902 2 C s 189 -3.999450 7 C px 103 3.818078 4 C py 102 -3.513522 4 C px 360 -3.256325 13 C py 387 -2.881870 14 F s 101 -2.866571 4 C s Vector 217 Occ=0.000000D+00 E= 1.458698D+00 MO Center= -2.1D-01, 2.4D-01, 4.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.234473 4 C s 188 -8.772619 7 C s 39 -7.532347 2 C s 271 -4.686475 10 C s 362 -4.185398 13 C s 275 4.027960 10 C s 97 3.334405 4 C s 72 3.105645 3 F s 387 -2.738765 14 F s 184 2.636911 7 C s Vector 218 Occ=0.000000D+00 E= 1.464911D+00 MO Center= 1.6D-01, 4.7D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.932572 7 C s 101 -10.507039 4 C s 362 -6.868484 13 C s 275 5.357395 10 C s 97 -4.696358 4 C s 271 -3.909992 10 C s 39 3.319254 2 C s 102 -3.318185 4 C px 189 -3.110239 7 C px 445 -2.335363 16 F s Vector 219 Occ=0.000000D+00 E= 1.468498D+00 MO Center= 1.4D-01, -7.0D-02, 4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.989727 4 C s 362 -9.602085 13 C s 43 -7.317337 2 C s 271 -6.656754 10 C s 275 5.477962 10 C s 130 -4.217372 5 F s 278 3.951280 10 C pz 126 3.857671 5 F s 184 -3.866213 7 C s 361 -3.489501 13 C pz Vector 220 Occ=0.000000D+00 E= 1.480280D+00 MO Center= -2.0D-01, 2.3D-01, 1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.329385 10 C s 362 -7.850752 13 C s 184 -6.580451 7 C s 101 6.453873 4 C s 358 4.987034 13 C s 130 -4.195860 5 F s 97 4.007744 4 C s 159 -3.521707 6 F s 333 -3.324506 12 F s 329 2.982377 12 F s Vector 221 Occ=0.000000D+00 E= 1.484739D+00 MO Center= -1.6D-01, -1.4D-01, -4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -4.269463 10 C s 97 3.915242 4 C s 275 -3.225372 10 C s 188 3.089020 7 C s 246 -3.006259 9 F s 358 2.804936 13 C s 387 -2.811432 14 F s 362 -2.666976 13 C s 189 2.494819 7 C px 191 2.488991 7 C pz Vector 222 Occ=0.000000D+00 E= 1.495730D+00 MO Center= -5.4D-01, 5.0D-04, -4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.790114 2 C s 101 -7.381556 4 C s 97 6.101144 4 C s 39 5.750318 2 C s 271 -4.617769 10 C s 467 -3.214884 17 H s 68 2.948275 3 F s 72 -2.820568 3 F s 56 -2.548558 2 C dyy 35 -2.489357 2 C s Vector 223 Occ=0.000000D+00 E= 1.501283D+00 MO Center= 2.6D-01, 2.2D-02, -7.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.197276 10 C s 101 -13.539843 4 C s 362 -10.810943 13 C s 39 5.349184 2 C s 304 -5.098244 11 F s 185 4.917988 7 C px 184 -4.690314 7 C s 276 -4.460359 10 C px 333 -4.379495 12 F s 358 -4.050322 13 C s Vector 224 Occ=0.000000D+00 E= 1.510079D+00 MO Center= 2.8D-01, -2.0D-01, 5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.399299 13 C s 188 4.711892 7 C s 39 4.426441 2 C s 391 -4.436501 14 F s 275 -3.923930 10 C s 359 3.638592 13 C px 354 -3.554424 13 C s 184 3.217744 7 C s 445 3.191248 16 F s 420 -3.130236 15 F s Vector 225 Occ=0.000000D+00 E= 1.516405D+00 MO Center= -7.4D-01, -1.2D-01, -4.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.898828 4 C s 43 -9.521287 2 C s 358 8.420406 13 C s 39 7.453895 2 C s 130 -4.148406 5 F s 362 -3.994916 13 C s 217 -3.796047 8 F s 72 -3.621666 3 F s 35 -3.121457 2 C s 103 3.012687 4 C py Vector 226 Occ=0.000000D+00 E= 1.539832D+00 MO Center= 1.3D-01, -5.3D-02, 5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.881059 10 C s 271 8.445947 10 C s 362 -7.105850 13 C s 101 -6.276544 4 C s 188 -5.405271 7 C s 97 -5.336354 4 C s 189 -3.570960 7 C px 185 -3.045205 7 C px 387 3.022833 14 F s 68 -2.897898 3 F s Vector 227 Occ=0.000000D+00 E= 1.541197D+00 MO Center= -2.1D-01, 2.0D-01, 6.6D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.751840 4 C s 43 -14.821311 2 C s 188 -14.005780 7 C s 275 11.810326 10 C s 362 -7.798833 13 C s 358 -7.726646 13 C s 97 -6.285100 4 C s 130 -5.430440 5 F s 333 -4.986169 12 F s 184 4.826251 7 C s Vector 228 Occ=0.000000D+00 E= 1.546118D+00 MO Center= -2.7D-01, 2.3D-01, -2.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.585906 10 C s 188 -12.342374 7 C s 362 -8.735068 13 C s 358 8.499200 13 C s 271 -7.608424 10 C s 184 7.102930 7 C s 101 5.668936 4 C s 39 -5.225844 2 C s 333 -3.625064 12 F s 276 -3.556510 10 C px Vector 229 Occ=0.000000D+00 E= 1.558229D+00 MO Center= 3.8D-01, -6.0D-02, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.777493 7 C s 362 -5.881109 13 C s 43 -4.561855 2 C s 275 4.391049 10 C s 271 -4.128508 10 C s 184 -4.029859 7 C s 97 -3.984393 4 C s 217 -2.718786 8 F s 290 2.388780 10 C dzz 40 2.244825 2 C px Vector 230 Occ=0.000000D+00 E= 1.580585D+00 MO Center= -3.6D-01, -1.2D-01, -1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.786963 4 C s 358 -11.575930 13 C s 39 7.826678 2 C s 271 -7.840029 10 C s 97 6.884843 4 C s 188 -4.471738 7 C s 184 4.142869 7 C s 43 -3.915986 2 C s 14 -3.705724 1 F s 354 3.672341 13 C s Vector 231 Occ=0.000000D+00 E= 1.582482D+00 MO Center= -3.9D-01, 2.3D-01, -4.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.989596 4 C s 39 -13.864974 2 C s 43 -12.627096 2 C s 275 -6.385028 10 C s 246 -4.138633 9 F s 103 3.601656 4 C py 35 3.571825 2 C s 185 3.006285 7 C px 58 2.879003 2 C dzz 126 2.819511 5 F s Vector 232 Occ=0.000000D+00 E= 1.589093D+00 MO Center= 5.2D-01, -3.2D-01, -3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.884916 7 C s 362 -10.126681 13 C s 101 -8.863811 4 C s 275 8.052531 10 C s 184 7.201191 7 C s 217 -6.455902 8 F s 246 -6.131905 9 F s 271 6.045765 10 C s 333 -5.792724 12 F s 278 4.150845 10 C pz Vector 233 Occ=0.000000D+00 E= 1.610195D+00 MO Center= -1.7D-02, -1.0D-01, -4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.815892 10 C s 97 -7.676215 4 C s 275 -6.827163 10 C s 184 -5.917491 7 C s 43 -5.811449 2 C s 362 4.669858 13 C s 101 4.626796 4 C s 358 3.695268 13 C s 188 3.305890 7 C s 217 3.133071 8 F s Vector 234 Occ=0.000000D+00 E= 1.616690D+00 MO Center= -1.5D-01, 8.2D-02, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.497775 4 C s 271 -15.007746 10 C s 275 -11.144794 10 C s 358 -11.017803 13 C s 101 10.039105 4 C s 333 4.907041 12 F s 43 -4.718878 2 C s 267 4.112528 10 C s 130 -4.074937 5 F s 93 -3.877349 4 C s Vector 235 Occ=0.000000D+00 E= 1.624222D+00 MO Center= 4.9D-03, -3.7D-01, -7.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.346838 7 C s 101 10.234388 4 C s 39 -8.796952 2 C s 97 -8.821831 4 C s 275 7.425867 10 C s 180 -7.349972 7 C s 43 -7.160897 2 C s 246 -6.148416 9 F s 198 -5.629383 7 C dxx 188 -5.161454 7 C s Vector 236 Occ=0.000000D+00 E= 1.643681D+00 MO Center= 5.4D-01, 9.5D-02, 8.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.954209 13 C s 271 -12.399797 10 C s 97 11.004020 4 C s 101 7.887750 4 C s 275 -7.403866 10 C s 43 -6.414493 2 C s 39 4.961424 2 C s 354 -4.758263 13 C s 362 4.578308 13 C s 130 -3.948701 5 F s Vector 237 Occ=0.000000D+00 E= 1.662441D+00 MO Center= 3.3D-01, 1.0D-01, 4.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.731421 7 C s 188 14.407044 7 C s 101 -11.702780 4 C s 358 -9.966611 13 C s 275 -7.706050 10 C s 97 -7.662198 4 C s 39 -6.181578 2 C s 180 -5.397836 7 C s 43 4.942323 2 C s 203 -4.288471 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.669864D+00 MO Center= 8.5D-03, -3.0D-01, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.514387 7 C s 275 -9.136733 10 C s 271 -8.445358 10 C s 358 -6.713663 13 C s 39 -5.844186 2 C s 362 5.638085 13 C s 188 5.242971 7 C s 97 -5.000518 4 C s 99 3.813848 4 C py 180 -3.560493 7 C s Vector 239 Occ=0.000000D+00 E= 1.694253D+00 MO Center= 3.5D-02, -5.9D-02, 2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 24.222082 10 C s 97 23.471871 4 C s 358 -16.843625 13 C s 39 -14.174470 2 C s 101 9.659099 4 C s 43 -6.325207 2 C s 267 -6.048110 10 C s 93 -5.820493 4 C s 275 5.635759 10 C s 159 -5.401989 6 F s Vector 240 Occ=0.000000D+00 E= 1.708460D+00 MO Center= -2.8D-01, 1.6D-01, -8.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.957715 2 C s 358 -14.574167 13 C s 271 9.711351 10 C s 97 -7.200314 4 C s 184 -7.197911 7 C s 186 -4.923316 7 C py 43 4.723497 2 C s 40 4.592270 2 C px 275 4.554617 10 C s 99 -4.493712 4 C py Vector 241 Occ=0.000000D+00 E= 1.748760D+00 MO Center= -9.6D-02, 5.7D-02, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.575096 4 C s 39 19.374541 2 C s 271 14.371757 10 C s 358 -8.707690 13 C s 101 8.435455 4 C s 275 -8.410961 10 C s 35 -6.105026 2 C s 93 5.124836 4 C s 53 -4.593034 2 C dxx 329 -3.945634 12 F s Vector 242 Occ=0.000000D+00 E= 1.769828D+00 MO Center= 2.8D-02, -6.1D-02, -8.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.834022 7 C s 271 -15.448913 10 C s 358 11.368058 13 C s 188 -10.510700 7 C s 97 -10.023768 4 C s 275 5.730195 10 C s 180 -5.575785 7 C s 267 4.142155 10 C s 198 -3.874927 7 C dxx 203 -3.629296 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.791655D+00 MO Center= -1.4D-01, 7.4D-02, -3.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.042616 10 C s 97 3.968763 4 C s 242 -3.680256 9 F s 329 -2.772150 12 F s 304 2.721826 11 F s 271 -2.697386 10 C s 100 -2.681747 4 C pz 159 -2.691428 6 F s 387 2.436240 14 F s 213 2.399266 8 F s Vector 244 Occ=0.000000D+00 E= 1.828822D+00 MO Center= -3.8D-01, 1.2D-01, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.288586 2 C s 271 7.032760 10 C s 97 4.858545 4 C s 184 4.504068 7 C s 358 3.207471 13 C s 126 -3.101460 5 F s 213 -2.877876 8 F s 445 -2.856917 16 F s 10 -2.776816 1 F s 387 -2.563571 14 F s Vector 245 Occ=0.000000D+00 E= 1.958452D+00 MO Center= 1.8D-02, -2.0D-01, 4.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.659002 7 C s 97 -4.861968 4 C s 275 -4.765827 10 C s 39 3.594604 2 C s 101 -3.046699 4 C s 358 -2.433157 13 C s 449 1.516333 16 F s 184 1.148312 7 C s 276 1.110136 10 C px 93 1.083472 4 C s Vector 246 Occ=0.000000D+00 E= 1.975859D+00 MO Center= 5.9D-01, -4.9D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.106880 4 C s 39 -3.956117 2 C s 184 -3.202727 7 C s 275 2.739149 10 C s 271 2.125525 10 C s 362 -1.982484 13 C s 43 -1.545082 2 C s 188 1.461415 7 C s 185 1.304340 7 C px 93 -1.030115 4 C s Vector 247 Occ=0.000000D+00 E= 1.991632D+00 MO Center= 2.9D-01, 5.6D-02, -4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.713893 2 C s 97 -2.871893 4 C s 188 -2.460019 7 C s 358 2.186756 13 C s 43 1.842439 2 C s 189 1.473035 7 C px 40 1.327101 2 C px 35 -1.161732 2 C s 14 -1.028531 1 F s 246 1.026782 9 F s Vector 248 Occ=0.000000D+00 E= 2.002505D+00 MO Center= 6.7D-02, 5.2D-02, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.844336 2 C s 271 2.553622 10 C s 184 -2.398200 7 C s 358 -2.198204 13 C s 188 -2.170145 7 C s 275 1.721329 10 C s 100 1.577106 4 C pz 362 -1.568980 13 C s 14 -1.490058 1 F s 273 -1.468234 10 C py Vector 249 Occ=0.000000D+00 E= 2.013235D+00 MO Center= 9.0D-02, -7.3D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.074393 10 C s 101 3.466743 4 C s 188 -3.471981 7 C s 97 -3.405395 4 C s 43 -2.146950 2 C s 39 1.991864 2 C s 126 1.521571 5 F s 100 -1.171020 4 C pz 271 -1.164579 10 C s 274 1.028189 10 C pz Vector 250 Occ=0.000000D+00 E= 2.029617D+00 MO Center= -2.9D-01, -9.5D-02, -6.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.251913 4 C s 39 -3.486203 2 C s 187 -2.225183 7 C pz 188 -2.147827 7 C s 101 1.819982 4 C s 274 -1.377499 10 C pz 93 -1.288504 4 C s 184 -1.171222 7 C s 272 -1.166456 10 C px 242 -1.102873 9 F s Vector 251 Occ=0.000000D+00 E= 2.037305D+00 MO Center= 5.1D-01, -7.4D-02, 8.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.614465 4 C s 184 -3.130415 7 C s 39 -2.968985 2 C s 188 -2.875211 7 C s 358 -2.559709 13 C s 43 -2.459660 2 C s 97 2.318295 4 C s 360 1.732649 13 C py 391 1.527542 14 F s 273 -1.430490 10 C py Vector 252 Occ=0.000000D+00 E= 2.044112D+00 MO Center= 8.8D-01, -3.3D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.395891 2 C s 184 -2.967982 7 C s 275 -2.570274 10 C s 362 2.379940 13 C s 97 2.165085 4 C s 300 -2.030782 11 F s 272 2.000529 10 C px 329 -1.953976 12 F s 359 -1.763203 13 C px 273 1.411637 10 C py Vector 253 Occ=0.000000D+00 E= 2.054065D+00 MO Center= -1.2D-01, 9.5D-02, -3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.331543 7 C s 362 -3.876747 13 C s 39 2.926727 2 C s 43 -2.936739 2 C s 275 2.791727 10 C s 271 2.020721 10 C s 333 -1.852614 12 F s 217 -1.673461 8 F s 184 1.658553 7 C s 358 1.589648 13 C s Vector 254 Occ=0.000000D+00 E= 2.065090D+00 MO Center= 2.6D-01, -2.0D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.447871 4 C s 97 4.349307 4 C s 275 -4.041041 10 C s 358 2.882799 13 C s 271 -2.865205 10 C s 43 -2.356043 2 C s 188 2.305069 7 C s 191 1.555057 7 C pz 39 -1.517817 2 C s 130 -1.416055 5 F s Vector 255 Occ=0.000000D+00 E= 2.071075D+00 MO Center= -3.8D-01, -3.6D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.363965 13 C s 39 4.079542 2 C s 101 3.938086 4 C s 362 -3.736556 13 C s 97 -3.030632 4 C s 184 -2.588330 7 C s 275 2.476539 10 C s 274 -2.221271 10 C pz 188 -1.664854 7 C s 271 -1.464785 10 C s Vector 256 Occ=0.000000D+00 E= 2.085730D+00 MO Center= 2.8D-01, 3.9D-01, 8.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.996308 2 C s 97 -3.963986 4 C s 101 -3.199158 4 C s 358 -2.741738 13 C s 271 2.342318 10 C s 14 -2.083610 1 F s 188 -2.012110 7 C s 159 1.611242 6 F s 99 1.504733 4 C py 242 1.501398 9 F s Vector 257 Occ=0.000000D+00 E= 2.090083D+00 MO Center= 3.2D-01, -3.7D-01, 6.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.534577 7 C s 39 5.983086 2 C s 184 -4.594509 7 C s 358 2.636542 13 C s 362 2.127074 13 C s 35 -1.897586 2 C s 246 1.525530 9 F s 278 -1.446152 10 C pz 101 1.394576 4 C s 97 1.362129 4 C s Vector 258 Occ=0.000000D+00 E= 2.101804D+00 MO Center= 2.3D-01, 1.8D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.693687 10 C s 97 4.234473 4 C s 101 -2.479899 4 C s 358 2.365774 13 C s 271 -2.348275 10 C s 189 -2.072478 7 C px 362 -1.881041 13 C s 185 1.818649 7 C px 213 -1.767305 8 F s 304 -1.491832 11 F s Vector 259 Occ=0.000000D+00 E= 2.114200D+00 MO Center= -1.3D-01, -7.7D-02, 2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.205008 7 C s 101 -6.466331 4 C s 271 -4.532917 10 C s 275 -3.429003 10 C s 97 -2.568937 4 C s 184 -2.070939 7 C s 99 -1.745246 4 C py 102 -1.705294 4 C px 213 1.518746 8 F s 274 -1.267052 10 C pz Vector 260 Occ=0.000000D+00 E= 2.117158D+00 MO Center= -1.4D-01, -1.0D-01, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.659535 10 C s 39 -5.017691 2 C s 184 4.346266 7 C s 97 -3.079415 4 C s 275 2.367371 10 C s 98 -1.710062 4 C px 333 -1.419730 12 F s 35 1.365756 2 C s 99 1.367479 4 C py 267 -1.367700 10 C s Vector 261 Occ=0.000000D+00 E= 2.133767D+00 MO Center= -6.2D-01, -7.0D-02, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.048925 4 C s 184 -4.516652 7 C s 275 3.056045 10 C s 271 1.759209 10 C s 93 -1.702914 4 C s 188 -1.658240 7 C s 101 -1.549450 4 C s 39 1.505151 2 C s 300 -1.505567 11 F s 100 1.431537 4 C pz Vector 262 Occ=0.000000D+00 E= 2.147453D+00 MO Center= 4.0D-01, 3.1D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.845883 13 C s 184 -6.435806 7 C s 97 -3.335641 4 C s 274 -2.687717 10 C pz 354 -2.595327 13 C s 275 -2.552402 10 C s 185 -2.423127 7 C px 362 2.224502 13 C s 217 1.793781 8 F s 375 -1.692913 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.179822D+00 MO Center= -6.7D-01, 3.7D-01, -7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.451446 7 C s 271 -4.575752 10 C s 97 -4.377348 4 C s 358 4.371157 13 C s 188 3.295310 7 C s 246 -1.702468 9 F s 361 -1.575090 13 C pz 274 -1.535371 10 C pz 98 -1.524541 4 C px 329 1.502357 12 F s Vector 264 Occ=0.000000D+00 E= 2.201782D+00 MO Center= 4.0D-01, -2.0D-02, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.977370 10 C s 97 -4.479964 4 C s 39 4.451873 2 C s 186 -3.029891 7 C py 358 -3.016556 13 C s 333 -2.956905 12 F s 267 -2.868495 10 C s 273 2.363311 10 C py 329 -2.120847 12 F s 275 2.057202 10 C s Vector 265 Occ=0.000000D+00 E= 2.219869D+00 MO Center= -6.9D-01, 4.7D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.296574 4 C s 39 -4.560156 2 C s 188 4.049063 7 C s 101 3.335616 4 C s 43 -3.169786 2 C s 362 -3.038405 13 C s 93 -2.099339 4 C s 130 -1.954333 5 F s 217 -1.779451 8 F s 35 1.762354 2 C s Vector 266 Occ=0.000000D+00 E= 2.236763D+00 MO Center= -3.0D-01, 5.8D-01, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.477900 10 C s 184 -4.290199 7 C s 39 -3.467772 2 C s 304 -2.205480 11 F s 275 2.176365 10 C s 101 2.132637 4 C s 42 -1.636839 2 C pz 97 1.579609 4 C s 273 -1.494505 10 C py 267 -1.422487 10 C s Vector 267 Occ=0.000000D+00 E= 2.279761D+00 MO Center= -8.1D-02, -4.1D-01, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.143880 7 C s 358 -6.119592 13 C s 101 4.620956 4 C s 180 -3.519111 7 C s 213 -2.611489 8 F s 97 -2.595650 4 C s 217 -2.585673 8 F s 198 -2.295116 7 C dxx 186 -2.261810 7 C py 203 -2.141032 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.289156D+00 MO Center= 2.8D-01, -3.1D-01, 6.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.425082 10 C s 184 -7.435833 7 C s 275 -4.625817 10 C s 358 -4.611073 13 C s 188 3.377410 7 C s 187 -3.296997 7 C pz 97 -2.792039 4 C s 43 -2.768698 2 C s 267 -2.723132 10 C s 101 2.165937 4 C s Vector 269 Occ=0.000000D+00 E= 2.315593D+00 MO Center= 2.5D-01, 7.6D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.697020 10 C s 275 4.210782 10 C s 184 4.056828 7 C s 358 3.389364 13 C s 39 -2.847379 2 C s 242 -2.853439 9 F s 187 -2.265577 7 C pz 188 2.232650 7 C s 246 -2.174739 9 F s 362 -2.160444 13 C s Vector 270 Occ=0.000000D+00 E= 2.327186D+00 MO Center= -2.0D-01, -9.0D-04, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.163802 7 C s 358 3.979505 13 C s 39 -3.465977 2 C s 272 2.752943 10 C px 100 2.609966 4 C pz 97 -2.208070 4 C s 304 -2.066718 11 F s 159 1.721595 6 F s 273 -1.612799 10 C py 300 -1.503055 11 F s Vector 271 Occ=0.000000D+00 E= 2.339494D+00 MO Center= 3.5D-02, 2.6D-01, -5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.703271 4 C s 184 -11.754183 7 C s 188 7.026401 7 C s 275 -4.820799 10 C s 101 -4.251923 4 C s 93 -3.250590 4 C s 180 2.840811 7 C s 39 2.187518 2 C s 186 -2.184266 7 C py 271 1.957482 10 C s Vector 272 Occ=0.000000D+00 E= 2.382953D+00 MO Center= 2.7D-01, -4.4D-01, 6.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.945110 10 C s 184 5.113954 7 C s 97 -3.719194 4 C s 358 -2.485073 13 C s 101 -2.454746 4 C s 100 -2.202834 4 C pz 267 -2.145739 10 C s 359 1.832222 13 C px 43 1.717498 2 C s 126 1.629183 5 F s Vector 273 Occ=0.000000D+00 E= 2.411338D+00 MO Center= 2.8D-02, 1.9D-01, 3.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.141813 7 C s 101 -1.884949 4 C s 275 -1.664739 10 C s 271 1.276097 10 C s 97 1.242031 4 C s 329 -0.976012 12 F s 290 -0.931313 10 C dzz 100 -0.862540 4 C pz 41 -0.857218 2 C py 360 0.827031 13 C py Vector 274 Occ=0.000000D+00 E= 2.427531D+00 MO Center= 9.5D-02, 5.7D-02, 2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.260978 10 C s 358 -5.090428 13 C s 184 -4.311796 7 C s 275 -2.172995 10 C s 272 -2.135194 10 C px 361 2.050652 13 C pz 186 -1.784616 7 C py 329 -1.384123 12 F s 391 1.188691 14 F s 267 -1.123957 10 C s Vector 275 Occ=0.000000D+00 E= 2.441606D+00 MO Center= -3.4D-01, -2.2D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.629344 4 C s 184 3.565054 7 C s 271 2.683850 10 C s 159 -1.830979 6 F s 43 -1.788880 2 C s 275 1.462819 10 C s 101 1.409581 4 C s 213 -1.413524 8 F s 155 -1.365655 6 F s 100 -1.285863 4 C pz Vector 276 Occ=0.000000D+00 E= 2.460077D+00 MO Center= -8.0D-01, 3.9D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.423684 10 C s 97 -2.979581 4 C s 188 1.901234 7 C s 184 -1.881423 7 C s 187 -1.855762 7 C pz 39 -1.463142 2 C s 185 -1.468546 7 C px 273 -1.436920 10 C py 267 -1.162287 10 C s 358 -1.097074 13 C s Vector 277 Occ=0.000000D+00 E= 2.501968D+00 MO Center= 9.7D-02, 2.4D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.656271 7 C s 39 -3.154785 2 C s 362 1.855367 13 C s 358 -1.806181 13 C s 186 1.775863 7 C py 271 1.749609 10 C s 274 1.419939 10 C pz 278 -1.069175 10 C pz 43 -1.024192 2 C s 72 1.004867 3 F s Vector 278 Occ=0.000000D+00 E= 2.525408D+00 MO Center= 1.9D-01, -1.7D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.288360 10 C s 188 2.696570 7 C s 97 2.474179 4 C s 43 -2.078128 2 C s 98 1.976128 4 C px 304 -1.985996 11 F s 362 -1.975116 13 C s 272 1.858041 10 C px 358 1.740042 13 C s 39 -1.722575 2 C s Vector 279 Occ=0.000000D+00 E= 2.539811D+00 MO Center= -4.4D-01, 3.0D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.379679 7 C s 100 3.209351 4 C pz 126 -2.597665 5 F s 273 -2.544305 10 C py 358 -2.477710 13 C s 42 2.442455 2 C pz 14 -2.223324 1 F s 333 2.022008 12 F s 159 1.878625 6 F s 10 -1.807744 1 F s Vector 280 Occ=0.000000D+00 E= 2.555382D+00 MO Center= -4.3D-01, 4.2D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.701523 4 C s 184 5.002294 7 C s 358 -4.395054 13 C s 43 -4.047584 2 C s 362 -3.644551 13 C s 275 3.475591 10 C s 271 2.921198 10 C s 217 -2.575498 8 F s 97 2.452672 4 C s 159 -2.086272 6 F s Vector 281 Occ=0.000000D+00 E= 2.570459D+00 MO Center= -2.1D-01, 4.5D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.645939 4 C s 275 2.654943 10 C s 362 -2.050589 13 C s 273 1.654816 10 C py 42 1.504620 2 C pz 14 -1.480748 1 F s 358 1.416794 13 C s 246 -1.303922 9 F s 43 -1.195464 2 C s 187 -1.156685 7 C pz Vector 282 Occ=0.000000D+00 E= 2.585729D+00 MO Center= 5.2D-01, -1.8D-01, 8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.489267 7 C s 97 -5.792550 4 C s 271 4.094342 10 C s 360 3.178817 13 C py 387 2.764321 14 F s 272 -2.458129 10 C px 329 -2.424144 12 F s 391 2.319655 14 F s 180 -2.179781 7 C s 358 -2.171932 13 C s Vector 283 Occ=0.000000D+00 E= 2.602270D+00 MO Center= 5.7D-01, -3.1D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.343011 13 C px 39 3.545110 2 C s 416 -3.323770 15 F s 445 2.659385 16 F s 420 -2.441680 15 F s 449 2.155780 16 F s 186 -2.125805 7 C py 275 1.968548 10 C s 97 -1.936886 4 C s 374 1.822697 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.626201D+00 MO Center= 4.2D-01, -3.0D-01, 6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.584205 7 C s 271 -4.693278 10 C s 275 -3.387069 10 C s 188 3.045299 7 C s 187 2.975837 7 C pz 358 -2.929459 13 C s 360 2.574193 13 C py 213 -2.203145 8 F s 217 -2.102597 8 F s 180 -2.085771 7 C s Vector 285 Occ=0.000000D+00 E= 2.645423D+00 MO Center= 6.0D-01, -7.7D-02, 2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.945098 7 C s 273 2.887448 10 C py 300 2.786449 11 F s 39 -2.757569 2 C s 271 -2.333129 10 C s 329 -2.308933 12 F s 180 -2.058157 7 C s 272 -1.955986 10 C px 304 1.843040 11 F s 358 -1.818411 13 C s Vector 286 Occ=0.000000D+00 E= 2.655189D+00 MO Center= -3.2D-01, 9.7D-02, -5.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.022266 10 C s 97 -4.686368 4 C s 39 3.930177 2 C s 184 -3.795460 7 C s 100 -3.482573 4 C pz 358 -3.068854 13 C s 186 -2.860551 7 C py 272 -2.555707 10 C px 267 -2.372823 10 C s 242 2.283898 9 F s Vector 287 Occ=0.000000D+00 E= 2.669229D+00 MO Center= 1.0D-01, -2.0D-01, -5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.676849 10 C s 97 5.544312 4 C s 275 -2.577055 10 C s 93 -2.181015 4 C s 186 1.813383 7 C py 126 1.628640 5 F s 416 -1.593283 15 F s 101 1.379408 4 C s 213 1.327643 8 F s 272 1.330717 10 C px Vector 288 Occ=0.000000D+00 E= 2.684402D+00 MO Center= -5.8D-02, -2.1D-02, -2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.435218 7 C py 213 2.757345 8 F s 184 2.698246 7 C s 39 -2.674490 2 C s 100 2.196112 4 C pz 271 -2.108443 10 C s 101 -1.968651 4 C s 155 1.936837 6 F s 242 -1.845622 9 F s 35 1.781221 2 C s Vector 289 Occ=0.000000D+00 E= 2.698711D+00 MO Center= -5.3D-01, -1.2D-01, -4.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.767976 6 F s 93 -2.243653 4 C s 97 2.243170 4 C s 184 -2.243903 7 C s 100 2.211171 4 C pz 186 -2.022303 7 C py 116 -1.944244 4 C dzz 98 1.714507 4 C px 99 1.546013 4 C py 272 1.380168 10 C px Vector 290 Occ=0.000000D+00 E= 2.722957D+00 MO Center= 4.5D-01, -2.2D-01, -8.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.286875 7 C s 97 -5.073996 4 C s 188 -3.740794 7 C s 362 2.765434 13 C s 358 -2.562535 13 C s 187 2.301518 7 C pz 180 -2.185475 7 C s 361 2.162106 13 C pz 300 -1.818944 11 F s 201 -1.746094 7 C dyy Vector 291 Occ=0.000000D+00 E= 2.733424D+00 MO Center= 1.9D-01, 1.7D-01, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.671553 10 C s 184 -4.716837 7 C s 358 -2.734859 13 C s 273 -2.558208 10 C py 187 -2.333749 7 C pz 126 2.274279 5 F s 288 -2.156650 10 C dyy 267 -2.080855 10 C s 329 1.992352 12 F s 242 -1.847070 9 F s Vector 292 Occ=0.000000D+00 E= 2.789580D+00 MO Center= -5.6D-01, 3.7D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.533912 4 C s 39 -5.645882 2 C s 101 -4.778677 4 C s 184 -4.388127 7 C s 185 2.677277 7 C px 99 2.355025 4 C py 466 2.354448 17 H s 43 2.206135 2 C s 41 1.852693 2 C py 275 1.711174 10 C s Vector 293 Occ=0.000000D+00 E= 2.815455D+00 MO Center= -5.9D-01, 5.0D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.141767 10 C s 358 -5.505594 13 C s 101 5.420815 4 C s 39 4.902111 2 C s 275 -4.806453 10 C s 267 -2.792932 10 C s 466 -2.618293 17 H s 272 -2.478185 10 C px 43 -2.258038 2 C s 97 -2.239109 4 C s Vector 294 Occ=0.000000D+00 E= 2.829025D+00 MO Center= -7.9D-01, 1.9D-01, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.538713 10 C s 39 3.778342 2 C s 101 3.727153 4 C s 466 -2.755315 17 H s 43 -2.129531 2 C s 57 1.755088 2 C dyz 187 -1.756140 7 C pz 99 -1.742157 4 C py 242 -1.608574 9 F s 202 -1.553676 7 C dyz Vector 295 Occ=0.000000D+00 E= 2.911889D+00 MO Center= -1.3D-01, -9.2D-02, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.275411 10 C s 271 -5.335579 10 C s 358 4.010070 13 C s 362 -3.101587 13 C s 97 2.694218 4 C s 466 -2.572517 17 H s 184 2.501122 7 C s 185 2.395823 7 C px 354 -2.357721 13 C s 101 -2.078751 4 C s Vector 296 Occ=0.000000D+00 E= 2.938651D+00 MO Center= 3.0D-01, 1.2D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.853415 9 F s 286 2.565244 10 C dxy 186 -2.090840 7 C py 43 2.033558 2 C s 466 -1.914146 17 H s 185 -1.884724 7 C px 203 -1.685295 7 C dzz 275 -1.671026 10 C s 373 -1.534066 13 C dxy 187 1.497848 7 C pz Vector 297 Occ=0.000000D+00 E= 2.981940D+00 MO Center= -1.4D+00, 4.9D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.607241 4 C s 275 -3.359169 10 C s 101 3.182920 4 C s 40 -2.559894 2 C px 466 -2.529070 17 H s 43 -2.514635 2 C s 39 -2.202320 2 C s 362 1.899937 13 C s 358 -1.697531 13 C s 116 -1.556371 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000329D+00 MO Center= -6.9D-01, -6.1D-02, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.711091 4 C s 184 3.445211 7 C s 39 3.409853 2 C s 99 -2.590780 4 C py 112 2.494266 4 C dxy 213 2.179354 8 F s 199 2.065369 7 C dxy 186 2.034773 7 C py 273 1.685871 10 C py 333 -1.637602 12 F s Vector 299 Occ=0.000000D+00 E= 3.047727D+00 MO Center= -5.3D-02, -2.0D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.134600 7 C s 271 -3.254101 10 C s 186 2.418431 7 C py 113 2.258559 4 C dxz 187 2.139026 7 C pz 272 2.124420 10 C px 200 1.937420 7 C dxz 100 -1.797027 4 C pz 180 -1.774280 7 C s 466 -1.726655 17 H s Vector 300 Occ=0.000000D+00 E= 3.114321D+00 MO Center= 1.1D-01, -1.6D-02, -6.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.953347 7 C s 43 2.700706 2 C s 184 2.519382 7 C s 97 -2.486183 4 C s 274 1.967138 10 C pz 213 1.896703 8 F s 362 1.586654 13 C s 358 -1.519599 13 C s 99 1.478096 4 C py 201 -1.463814 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.134399D+00 MO Center= 3.1D-01, -1.1D-01, 9.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.782087 2 C s 184 2.718468 7 C s 188 -1.996534 7 C s 271 -1.901509 10 C s 287 -1.883649 10 C dxz 373 1.840971 13 C dxy 272 1.640615 10 C px 300 -1.498164 11 F s 376 1.412729 13 C dyz 329 1.156247 12 F s Vector 302 Occ=0.000000D+00 E= 3.149713D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.287240 7 C s 329 1.888024 12 F s 273 -1.839786 10 C py 271 1.753842 10 C s 362 -1.679326 13 C s 376 1.653617 13 C dyz 288 -1.637386 10 C dyy 184 -1.540854 7 C s 289 1.397240 10 C dyz 372 -1.314017 13 C dxx Vector 303 Occ=0.000000D+00 E= 3.244660D+00 MO Center= -1.9D-02, -7.1D-02, 3.8D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.980165 10 C s 188 2.647653 7 C s 416 2.041500 15 F s 329 2.027806 12 F s 126 -1.850948 5 F s 185 -1.758888 7 C px 155 -1.733849 6 F s 445 1.733316 16 F s 362 -1.709340 13 C s 99 -1.673671 4 C py Vector 304 Occ=0.000000D+00 E= 3.308003D+00 MO Center= -5.3D-01, 7.8D-02, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.955038 7 C s 39 2.005979 2 C s 242 -1.990794 9 F s 101 -1.774971 4 C s 275 -1.551760 10 C s 97 1.361289 4 C s 466 1.333066 17 H s 99 -1.286612 4 C py 186 1.197453 7 C py 246 -1.166058 9 F s Vector 305 Occ=0.000000D+00 E= 3.329258D+00 MO Center= -1.2D-02, -6.6D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.264283 7 C s 300 1.078868 11 F s 100 1.064374 4 C pz 155 1.040156 6 F s 272 -0.962732 10 C px 35 -0.900079 2 C s 101 -0.869925 4 C s 466 0.822180 17 H s 159 0.784763 6 F s 112 -0.769851 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.348769D+00 MO Center= -1.1D+00, 5.6D-01, -7.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.867106 2 C dyz 38 1.495994 2 C pz 68 1.458186 3 F s 100 1.334658 4 C pz 55 1.289713 2 C dxz 42 1.228807 2 C pz 54 -0.990989 2 C dxy 155 0.915602 6 F s 126 -0.878330 5 F s 10 -0.867696 1 F s Vector 307 Occ=0.000000D+00 E= 3.363461D+00 MO Center= -1.5D-01, 1.2D-01, -7.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.463860 7 C s 101 -2.227587 4 C s 39 2.019217 2 C s 57 -1.608538 2 C dyz 10 1.367782 1 F s 100 -1.332230 4 C pz 275 1.300557 10 C s 300 -1.285863 11 F s 387 -1.291383 14 F s 185 1.242507 7 C px Vector 308 Occ=0.000000D+00 E= 3.385431D+00 MO Center= 1.6D-01, 1.8D-01, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.943251 4 C s 188 -2.487317 7 C s 39 -2.052700 2 C s 272 -1.979492 10 C px 275 -1.950216 10 C s 300 1.936932 11 F s 466 -1.494302 17 H s 271 1.327706 10 C s 41 1.260396 2 C py 445 1.212661 16 F s Vector 309 Occ=0.000000D+00 E= 3.399858D+00 MO Center= 7.6D-02, -8.7D-02, 6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.147853 10 C s 416 2.012959 15 F s 271 -1.805125 10 C s 374 -1.585231 13 C dxz 39 -1.545815 2 C s 359 -1.493992 13 C px 188 -1.429196 7 C s 184 1.364763 7 C s 360 -1.273197 13 C py 186 1.263979 7 C py Vector 310 Occ=0.000000D+00 E= 3.429259D+00 MO Center= 8.5D-02, -4.4D-02, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.970518 4 C s 358 2.510985 13 C s 466 -1.993098 17 H s 184 -1.902035 7 C s 242 -1.626461 9 F s 39 -1.594618 2 C s 387 -1.593051 14 F s 187 -1.493784 7 C pz 360 -1.474966 13 C py 35 1.405950 2 C s Vector 311 Occ=0.000000D+00 E= 3.456402D+00 MO Center= -1.8D-02, -3.9D-02, -4.9D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.255929 4 C s 126 -1.811278 5 F s 300 -1.588503 11 F s 213 -1.553122 8 F s 39 -1.528822 2 C s 274 -1.514636 10 C pz 329 -1.511003 12 F s 242 -1.470182 9 F s 416 -1.414552 15 F s 35 1.364478 2 C s Vector 312 Occ=0.000000D+00 E= 3.460741D+00 MO Center= -1.3D+00, 7.0D-01, -7.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.616813 7 C s 466 -2.539888 17 H s 55 1.795561 2 C dxz 40 -1.778074 2 C px 97 1.576978 4 C s 358 1.579890 13 C s 98 1.454901 4 C px 41 -1.380780 2 C py 43 -1.253260 2 C s 271 -1.132412 10 C s Vector 313 Occ=0.000000D+00 E= 3.464116D+00 MO Center= -6.2D-01, 4.1D-01, -1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.083691 13 C s 376 1.651010 13 C dyz 43 1.497698 2 C s 42 1.358180 2 C pz 100 -1.357756 4 C pz 55 1.316888 2 C dxz 188 -1.310694 7 C s 41 1.260373 2 C py 93 1.245216 4 C s 98 -1.164425 4 C px Vector 314 Occ=0.000000D+00 E= 3.482739D+00 MO Center= -1.4D-01, 8.7D-02, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.348548 10 C s 373 2.360713 13 C dxy 101 -2.304458 4 C s 155 2.135093 6 F s 445 1.978000 16 F s 115 -1.632590 4 C dyz 358 -1.443218 13 C s 41 -1.426701 2 C py 359 1.405351 13 C px 213 1.357175 8 F s Vector 315 Occ=0.000000D+00 E= 3.517297D+00 MO Center= 1.2D-01, -2.1D-02, 6.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.365559 7 C s 101 -4.287778 4 C s 376 -2.468148 13 C dyz 273 -1.741111 10 C py 300 -1.648584 11 F s 358 1.486551 13 C s 113 1.422237 4 C dxz 272 1.428722 10 C px 100 -1.349974 4 C pz 374 1.348365 13 C dxz Vector 316 Occ=0.000000D+00 E= 3.529581D+00 MO Center= 5.3D-01, -2.5D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.976943 10 C s 374 -2.394130 13 C dxz 362 -2.190818 13 C s 376 -1.918384 13 C dyz 271 1.629482 10 C s 361 -1.595484 13 C pz 267 -1.444281 10 C s 290 -1.362886 10 C dzz 360 1.339353 13 C py 373 1.321861 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.557673D+00 MO Center= 5.6D-01, -2.1D-01, 8.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.108644 7 C s 358 4.590508 13 C s 361 -4.453320 13 C pz 275 -4.349601 10 C s 274 -3.532971 10 C pz 271 -2.675578 10 C s 101 -1.992292 4 C s 272 1.953117 10 C px 377 1.849609 13 C dzz 287 1.704881 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571018D+00 MO Center= -1.2D+00, 5.6D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.414312 4 C s 188 -4.480212 7 C s 99 3.548673 4 C py 54 2.999796 2 C dxy 41 2.497665 2 C py 39 -2.479679 2 C s 43 -1.751116 2 C s 187 -1.505736 7 C pz 275 1.441772 10 C s 114 1.400392 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617478D+00 MO Center= -1.7D-01, -1.0D-01, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.453132 10 C s 185 3.182917 7 C px 187 2.769580 7 C pz 98 2.725150 4 C px 272 2.255354 10 C px 100 1.824158 4 C pz 111 1.795344 4 C dxx 97 1.753277 4 C s 200 1.589118 7 C dxz 274 1.530937 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630938D+00 MO Center= 1.7D-01, -2.2D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.678146 2 C s 188 2.563483 7 C s 185 1.923936 7 C px 43 -1.726883 2 C s 272 1.656067 10 C px 273 -1.648854 10 C py 329 1.551635 12 F s 112 -1.542261 4 C dxy 200 -1.501497 7 C dxz 202 1.429996 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.658919D+00 MO Center= -3.7D-02, -9.9D-02, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.974737 4 C s 43 -3.411605 2 C s 184 -3.183900 7 C s 98 2.824510 4 C px 274 -2.566377 10 C pz 112 2.324964 4 C dxy 287 2.291533 10 C dxz 188 -2.201224 7 C s 187 -2.100785 7 C pz 186 -2.040558 7 C py Vector 322 Occ=0.000000D+00 E= 3.670338D+00 MO Center= -6.2D-01, 4.0D-01, -5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.572928 4 C s 184 -4.129625 7 C s 39 4.009537 2 C s 40 3.053758 2 C px 43 -2.802771 2 C s 68 -2.257465 3 F s 466 2.115647 17 H s 329 1.998232 12 F s 99 -1.975173 4 C py 36 1.941797 2 C px Vector 323 Occ=0.000000D+00 E= 3.680107D+00 MO Center= -2.8D-01, 6.6D-02, -5.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.828721 7 C s 101 -2.235821 4 C s 115 -2.094524 4 C dyz 274 2.026030 10 C pz 126 -1.982288 5 F s 187 1.949912 7 C pz 287 -1.882783 10 C dxz 466 1.847772 17 H s 10 -1.567681 1 F s 272 1.437391 10 C px Vector 324 Occ=0.000000D+00 E= 3.697192D+00 MO Center= 8.3D-02, -7.4D-02, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.808916 4 C s 271 -2.509839 10 C s 289 2.414767 10 C dyz 185 1.798189 7 C px 43 -1.636372 2 C s 101 1.625062 4 C s 112 1.533400 4 C dxy 98 1.525539 4 C px 113 1.525541 4 C dxz 272 1.418401 10 C px Vector 325 Occ=0.000000D+00 E= 3.701816D+00 MO Center= -1.6D-01, 1.8D-03, -2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.825704 4 C s 275 -5.333300 10 C s 112 2.370198 4 C dxy 186 -2.175058 7 C py 43 -2.135674 2 C s 289 -2.085697 10 C dyz 115 1.959096 4 C dyz 185 -1.866314 7 C px 362 1.726270 13 C s 286 -1.629376 10 C dxy Vector 326 Occ=0.000000D+00 E= 3.720964D+00 MO Center= -2.7D-01, -8.2D-02, -4.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.393115 7 C s 113 -3.627491 4 C dxz 184 3.131145 7 C s 202 2.319230 7 C dyz 200 -2.023209 7 C dxz 275 -1.673846 10 C s 187 1.613444 7 C pz 289 1.621091 10 C dyz 57 1.240599 2 C dyz 126 -1.205625 5 F s Vector 327 Occ=0.000000D+00 E= 3.793999D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.765347 10 C s 188 5.593962 7 C s 199 -2.929980 7 C dxy 198 -2.609581 7 C dxx 290 2.283192 10 C dzz 112 -2.224473 4 C dxy 300 -2.149476 11 F s 289 1.978078 10 C dyz 329 1.906864 12 F s 273 -1.751000 10 C py Vector 328 Occ=0.000000D+00 E= 3.825181D+00 MO Center= -9.6D-02, -6.9D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.813924 8 F s 242 -3.780556 9 F s 186 2.916666 7 C py 200 -2.698569 7 C dxz 115 2.222622 4 C dyz 466 2.199479 17 H s 182 2.083674 7 C py 188 2.077191 7 C s 100 -2.054198 4 C pz 68 -2.042137 3 F s Vector 329 Occ=0.000000D+00 E= 3.883733D+00 MO Center= -1.2D-01, -8.2D-03, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.645930 2 C s 466 2.299994 17 H s 40 2.128463 2 C px 242 1.927200 9 F s 185 -1.917059 7 C px 358 -1.924853 13 C s 99 -1.765910 4 C py 126 1.761794 5 F s 274 1.758088 10 C pz 36 1.669052 2 C px Vector 330 Occ=0.000000D+00 E= 3.946657D+00 MO Center= -6.4D-01, 2.9D-01, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.250018 13 C s 275 -3.164407 10 C s 43 3.017981 2 C s 188 -2.791430 7 C s 445 -2.567691 16 F s 416 2.553259 15 F s 466 2.522991 17 H s 155 2.444595 6 F s 126 -2.253408 5 F s 359 -2.241476 13 C px Vector 331 Occ=0.000000D+00 E= 4.001152D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.404540 3 F s 10 -4.235688 1 F s 275 -3.801402 10 C s 14 2.521489 1 F s 72 -2.458169 3 F s 362 2.397514 13 C s 329 -2.058496 12 F s 38 1.804768 2 C pz 155 -1.791118 6 F s 184 -1.654499 7 C s Vector 332 Occ=0.000000D+00 E= 4.036525D+00 MO Center= 3.1D-01, -6.4D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.666220 14 F s 445 -4.783781 16 F s 101 -4.431673 4 C s 416 -2.893445 15 F s 43 2.601541 2 C s 360 2.492198 13 C py 188 2.473873 7 C s 275 -2.457051 10 C s 356 2.434139 13 C py 389 2.385098 14 F py Vector 333 Occ=0.000000D+00 E= 4.046167D+00 MO Center= 8.3D-01, -2.3D-02, 1.6D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.522575 15 F s 445 -4.361216 16 F s 184 -2.748386 7 C s 300 2.695106 11 F s 271 -1.817927 10 C s 359 -1.783378 13 C px 433 -1.716972 15 F dyy 355 -1.698738 13 C px 213 -1.536487 8 F s 374 -1.492522 13 C dxz Vector 334 Occ=0.000000D+00 E= 4.049377D+00 MO Center= -2.2D+00, 1.1D+00, -1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -3.521147 2 C pz 10 3.461889 1 F s 68 -2.850209 3 F s 271 -2.340654 10 C s 358 1.917772 13 C s 188 -1.724735 7 C s 275 1.610604 10 C s 101 1.555637 4 C s 72 -1.541099 3 F s 57 -1.283603 2 C dyz Vector 335 Occ=0.000000D+00 E= 4.092044D+00 MO Center= -6.3D-01, -1.9D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.023651 6 F s 275 -4.784540 10 C s 213 3.927201 8 F s 97 -3.538334 4 C s 362 3.531243 13 C s 126 -3.259198 5 F s 329 -2.902182 12 F s 242 -2.649172 9 F s 68 -2.478265 3 F s 188 2.234258 7 C s Vector 336 Occ=0.000000D+00 E= 4.119592D+00 MO Center= -1.2D-01, 3.0D-01, -2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.211942 4 C s 188 -5.044361 7 C s 242 -4.614797 9 F s 43 -3.979671 2 C s 126 3.590810 5 F s 329 3.338204 12 F s 275 2.985267 10 C s 10 -2.966398 1 F s 416 2.875012 15 F s 68 -2.796136 3 F s Vector 337 Occ=0.000000D+00 E= 4.127047D+00 MO Center= -1.6D+00, 5.2D-01, -8.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.031587 2 C s 184 3.159880 7 C s 199 -1.829322 7 C dxy 155 -1.809235 6 F s 97 -1.777875 4 C s 35 -1.609197 2 C s 53 -1.590083 2 C dxx 101 1.512794 4 C s 112 -1.516172 4 C dxy 40 1.390505 2 C px Vector 338 Occ=0.000000D+00 E= 4.142790D+00 MO Center= 7.3D-01, -1.3D-01, 8.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.944476 7 C s 275 -4.764928 10 C s 300 -4.561685 11 F s 416 4.144215 15 F s 358 -3.887360 13 C s 445 3.047612 16 F s 213 2.984603 8 F s 362 2.840630 13 C s 271 2.821244 10 C s 10 2.558874 1 F s Vector 339 Occ=0.000000D+00 E= 4.189778D+00 MO Center= 1.8D-01, -2.1D-01, -9.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.588435 11 F s 101 5.364666 4 C s 155 5.343064 6 F s 387 -4.091944 14 F s 68 2.994593 3 F s 275 -2.836095 10 C s 329 2.781920 12 F s 126 -2.533275 5 F s 100 2.425964 4 C pz 272 2.288362 10 C px Vector 340 Occ=0.000000D+00 E= 4.226692D+00 MO Center= 1.7D-01, -2.4D-01, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.828835 8 F s 242 -4.755584 9 F s 358 4.061689 13 C s 97 3.683235 4 C s 43 3.470145 2 C s 445 -3.454578 16 F s 155 -3.073381 6 F s 10 2.876725 1 F s 101 -2.881705 4 C s 362 -2.562089 13 C s Vector 341 Occ=0.000000D+00 E= 4.251041D+00 MO Center= 4.9D-01, 2.0D-01, 9.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.896747 10 C s 329 -4.297094 12 F s 300 -4.049099 11 F s 68 -3.871787 3 F s 10 -3.400002 1 F s 155 -3.112438 6 F s 39 3.013947 2 C s 101 -2.627411 4 C s 213 -2.516777 8 F s 362 2.405065 13 C s Vector 342 Occ=0.000000D+00 E= 4.275421D+00 MO Center= 2.0D-01, -8.2D-02, 4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.850838 7 C s 445 3.330812 16 F s 97 -2.682577 4 C s 275 -2.572042 10 C s 387 2.429662 14 F s 213 -2.338511 8 F s 362 2.322367 13 C s 188 2.074418 7 C s 68 1.877543 3 F s 101 -1.807232 4 C s Vector 343 Occ=0.000000D+00 E= 4.286090D+00 MO Center= 2.2D-02, -3.0D-01, 2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.847844 4 C s 184 -3.994811 7 C s 97 3.785959 4 C s 329 3.124866 12 F s 43 -2.454519 2 C s 126 -2.309654 5 F s 271 -2.097442 10 C s 188 -2.011847 7 C s 10 -1.758469 1 F s 358 1.753592 13 C s Vector 344 Occ=0.000000D+00 E= 4.310876D+00 MO Center= -1.9D-01, -4.9D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.965425 4 C s 126 6.740557 5 F s 97 -4.984445 4 C s 184 -4.766460 7 C s 43 -4.649326 2 C s 271 4.467929 10 C s 329 -4.203585 12 F s 213 3.985749 8 F s 155 3.356004 6 F s 188 -2.420071 7 C s Vector 345 Occ=0.000000D+00 E= 4.324423D+00 MO Center= 3.0D-01, 4.7D-01, -5.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.675131 10 C s 184 -5.731346 7 C s 242 5.694107 9 F s 362 -3.935704 13 C s 329 3.752704 12 F s 188 2.823491 7 C s 300 2.803450 11 F s 101 -2.529433 4 C s 43 -2.166683 2 C s 271 -2.169957 10 C s Vector 346 Occ=0.000000D+00 E= 4.328767D+00 MO Center= -4.2D-01, 6.9D-02, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.422815 7 C s 275 -10.069116 10 C s 184 -5.912913 7 C s 101 -4.921392 4 C s 445 -3.417431 16 F s 242 3.333683 9 F s 10 -3.182776 1 F s 213 2.876005 8 F s 362 2.765905 13 C s 191 2.213518 7 C pz Vector 347 Occ=0.000000D+00 E= 4.358151D+00 MO Center= 4.3D-02, -8.9D-02, -4.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.034469 4 C s 275 -13.052700 10 C s 362 8.809113 13 C s 43 -8.362457 2 C s 188 -3.765839 7 C s 103 3.149907 4 C py 300 -3.078316 11 F s 126 2.958185 5 F s 155 2.883096 6 F s 304 2.653927 11 F s Vector 348 Occ=0.000000D+00 E= 4.369301D+00 MO Center= 4.6D-01, -8.2D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.284501 7 C s 275 -13.257524 10 C s 101 -10.729618 4 C s 213 5.067745 8 F s 217 -3.286571 8 F s 242 2.997985 9 F s 191 2.980763 7 C pz 271 -2.760059 10 C s 102 -2.582403 4 C px 246 -2.337243 9 F s Vector 349 Occ=0.000000D+00 E= 4.377228D+00 MO Center= 3.2D-01, -2.5D-02, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.205263 7 C s 300 -3.460563 11 F s 271 3.264792 10 C s 275 -3.258886 10 C s 97 -3.169520 4 C s 242 3.103974 9 F s 213 -2.711859 8 F s 445 -2.459785 16 F s 449 2.422251 16 F s 362 -2.324083 13 C s Vector 350 Occ=0.000000D+00 E= 4.404639D+00 MO Center= -8.4D-02, -1.3D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.306639 10 C s 362 -4.616420 13 C s 242 -3.580920 9 F s 188 3.540085 7 C s 126 -2.819921 5 F s 358 -2.752929 13 C s 271 2.655417 10 C s 184 2.525130 7 C s 97 2.447518 4 C s 217 -2.217953 8 F s Vector 351 Occ=0.000000D+00 E= 4.418124D+00 MO Center= -2.6D-01, 3.0D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.663376 4 C s 275 -7.249754 10 C s 43 -5.691402 2 C s 97 3.566276 4 C s 329 -3.444107 12 F s 188 2.940797 7 C s 213 -2.525486 8 F s 39 -2.334075 2 C s 130 -2.139767 5 F s 126 2.012639 5 F s Vector 352 Occ=0.000000D+00 E= 4.429426D+00 MO Center= -2.4D-01, 2.1D-01, 9.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.167307 10 C s 101 6.003710 4 C s 362 -5.448634 13 C s 43 -5.356925 2 C s 329 4.900988 12 F s 126 4.791473 5 F s 333 -3.935765 12 F s 130 -3.763703 5 F s 184 -3.095538 7 C s 188 3.050956 7 C s Vector 353 Occ=0.000000D+00 E= 4.475916D+00 MO Center= -2.7D-01, 1.6D-02, -6.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.146923 2 C s 101 -1.961096 4 C s 97 1.884061 4 C s 213 1.830806 8 F s 358 -1.808685 13 C s 184 -1.772028 7 C s 275 1.694299 10 C s 362 -1.681736 13 C s 181 -1.668542 7 C px 271 -1.666587 10 C s Vector 354 Occ=0.000000D+00 E= 4.860516D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.635052 4 C s 43 -5.644083 2 C s 188 -2.334704 7 C s 184 1.572296 7 C s 275 -1.501061 10 C s 36 -1.418071 2 C px 103 1.377572 4 C py 467 1.347046 17 H s 469 -1.207162 17 H px 97 -1.015870 4 C s Vector 355 Occ=0.000000D+00 E= 6.296462D+00 MO Center= 1.1D+00, -7.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.142328 7 C s 101 -2.481793 4 C s 278 1.962732 10 C pz 362 -1.883666 13 C s 43 1.315209 2 C s 275 -1.100560 10 C s 190 0.955252 7 C py 271 0.958371 10 C s 384 0.875613 14 F px 380 -0.706938 14 F px Vector 356 Occ=0.000000D+00 E= 6.313754D+00 MO Center= 3.5D-01, -4.0D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.684263 10 C s 188 -1.351030 7 C s 43 1.198446 2 C s 97 -0.838880 4 C s 103 -0.761589 4 C py 213 -0.753655 8 F s 414 -0.744924 15 F py 186 -0.678144 7 C py 101 -0.665233 4 C s 273 0.648915 10 C py Vector 357 Occ=0.000000D+00 E= 6.321418D+00 MO Center= -2.6D-01, 8.4D-01, -4.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.135269 7 C s 43 2.086467 2 C s 97 -1.637950 4 C s 39 1.552498 2 C s 101 -1.432472 4 C s 275 1.354575 10 C s 191 -0.894684 7 C pz 271 0.763589 10 C s 14 -0.714150 1 F s 67 0.702365 3 F pz Vector 358 Occ=0.000000D+00 E= 6.329685D+00 MO Center= -3.4D-01, 2.8D-01, 7.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.243943 2 C s 188 -2.153018 7 C s 43 1.591936 2 C s 72 -0.769356 3 F s 184 -0.725264 7 C s 14 -0.696328 1 F s 41 0.694095 2 C py 35 -0.689471 2 C s 103 -0.691303 4 C py 102 0.686578 4 C px Vector 359 Occ=0.000000D+00 E= 6.332223D+00 MO Center= 3.8D-01, -1.1D-01, 1.3D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.818730 10 C s 43 -2.221571 2 C s 362 -2.163792 13 C s 188 2.114574 7 C s 97 -1.198584 4 C s 360 -1.136222 13 C py 189 -0.948043 7 C px 391 -0.910847 14 F s 449 0.777394 16 F s 103 0.760167 4 C py Vector 360 Occ=0.000000D+00 E= 6.344753D+00 MO Center= 1.1D-01, 2.4D-01, 4.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.386805 7 C s 275 -2.603727 10 C s 39 -2.446773 2 C s 101 -1.944516 4 C s 43 -1.732223 2 C s 102 -1.360034 4 C px 278 0.896444 10 C pz 184 0.801765 7 C s 276 0.783853 10 C px 35 0.678711 2 C s Vector 361 Occ=0.000000D+00 E= 6.354154D+00 MO Center= 1.9D-01, 1.5D-01, 8.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.075946 10 C s 362 -3.101142 13 C s 358 -2.487277 13 C s 188 -2.473887 7 C s 101 2.400975 4 C s 184 1.644387 7 C s 43 -1.565832 2 C s 39 -1.172771 2 C s 391 0.965665 14 F s 365 0.888117 13 C pz Vector 362 Occ=0.000000D+00 E= 6.366830D+00 MO Center= -7.7D-01, -1.4D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.563460 10 C s 101 -2.659879 4 C s 189 -2.658606 7 C px 278 -1.884637 10 C pz 188 -1.616017 7 C s 191 -1.540381 7 C pz 97 1.299757 4 C s 39 -1.102230 2 C s 102 -1.098635 4 C px 43 -0.955550 2 C s Vector 363 Occ=0.000000D+00 E= 6.379738D+00 MO Center= 7.9D-02, 2.4D-01, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.146859 4 C s 188 -2.716087 7 C s 189 1.774805 7 C px 275 -1.762233 10 C s 102 1.708004 4 C px 97 -1.132205 4 C s 39 1.050309 2 C s 184 1.036150 7 C s 43 -0.917054 2 C s 358 0.821569 13 C s Vector 364 Occ=0.000000D+00 E= 6.396364D+00 MO Center= -3.0D-01, 4.0D-01, 1.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.812578 10 C s 101 -2.435480 4 C s 449 -1.183693 16 F s 189 -1.075370 7 C px 188 -0.956604 7 C s 359 -0.959491 13 C px 191 -0.860758 7 C pz 277 -0.705882 10 C py 384 -0.700052 14 F px 42 -0.669163 2 C pz Vector 365 Occ=0.000000D+00 E= 6.397806D+00 MO Center= 5.9D-01, -5.1D-02, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.629639 7 C s 101 2.412321 4 C s 275 2.096097 10 C s 362 -2.030463 13 C s 97 -1.723952 4 C s 39 1.570059 2 C s 358 -1.456989 13 C s 272 -0.950216 10 C px 391 0.847864 14 F s 304 0.816718 11 F s Vector 366 Occ=0.000000D+00 E= 6.404694D+00 MO Center= 4.3D-01, 5.3D-02, 9.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.564703 4 C s 188 -2.545929 7 C s 275 2.117351 10 C s 271 -1.583994 10 C s 360 -1.148947 13 C py 362 -1.072029 13 C s 391 -1.061627 14 F s 43 -0.969388 2 C s 189 0.846473 7 C px 329 0.778589 12 F s Vector 367 Occ=0.000000D+00 E= 6.409530D+00 MO Center= 1.3D-01, -1.7D-02, -7.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.105803 13 C s 275 3.048859 10 C s 188 -1.789357 7 C s 271 -1.529561 10 C s 184 1.142911 7 C s 354 -0.889679 13 C s 43 -0.832134 2 C s 210 -0.777276 8 F px 420 -0.750930 15 F s 65 0.739663 3 F px Vector 368 Occ=0.000000D+00 E= 6.418100D+00 MO Center= -2.4D-01, -3.3D-02, -4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.791058 4 C s 188 -3.454313 7 C s 275 2.897773 10 C s 43 -1.859570 2 C s 362 -1.591132 13 C s 358 1.358671 13 C s 102 1.276725 4 C px 271 -1.233018 10 C s 184 -1.097221 7 C s 449 -0.865408 16 F s Vector 369 Occ=0.000000D+00 E= 6.421787D+00 MO Center= -1.2D-01, -6.5D-01, -5.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.201702 4 C s 275 -1.087626 10 C s 188 -1.013233 7 C s 102 0.955437 4 C px 98 -0.945785 4 C px 130 -0.848446 5 F s 189 0.839028 7 C px 152 -0.775483 6 F px 278 0.742188 10 C pz 99 -0.726375 4 C py Vector 370 Occ=0.000000D+00 E= 6.435136D+00 MO Center= 5.1D-02, -1.3D-01, -5.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.139488 7 C s 362 -1.670383 13 C s 184 -1.540149 7 C s 101 1.424744 4 C s 43 -1.293493 2 C s 130 -1.286802 5 F s 100 1.143516 4 C pz 333 -1.014477 12 F s 278 0.985155 10 C pz 191 0.974445 7 C pz Vector 371 Occ=0.000000D+00 E= 6.447393D+00 MO Center= 8.0D-01, -4.6D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.500326 10 C s 188 -3.054813 7 C s 101 2.745089 4 C s 97 -1.943062 4 C s 43 -1.782126 2 C s 358 1.617589 13 C s 271 -1.256922 10 C s 333 -1.235491 12 F s 186 1.043036 7 C py 273 0.978269 10 C py Vector 372 Occ=0.000000D+00 E= 6.453316D+00 MO Center= 3.1D-01, -3.5D-01, 7.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.946609 13 C s 362 2.308300 13 C s 43 -2.227390 2 C s 101 1.811186 4 C s 271 1.659376 10 C s 246 -1.287748 9 F s 449 -1.126585 16 F s 187 -1.096418 7 C pz 333 -1.027025 12 F s 278 -1.007623 10 C pz Vector 373 Occ=0.000000D+00 E= 6.461132D+00 MO Center= -1.9D-02, -5.7D-02, -2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.366430 10 C s 358 2.668343 13 C s 101 -2.464460 4 C s 39 -1.977528 2 C s 362 -1.712580 13 C s 43 1.666663 2 C s 272 1.571837 10 C px 271 -1.504018 10 C s 103 -1.214271 4 C py 99 1.122665 4 C py Vector 374 Occ=0.000000D+00 E= 6.509961D+00 MO Center= -7.3D-01, 2.8D-01, 7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.052513 4 C s 188 -5.084648 7 C s 275 2.870510 10 C s 184 2.486369 7 C s 43 -1.739271 2 C s 362 -1.379484 13 C s 445 1.332676 16 F s 39 1.212343 2 C s 102 1.126646 4 C px 130 -1.122451 5 F s Vector 375 Occ=0.000000D+00 E= 6.521238D+00 MO Center= -2.3D-01, 5.6D-02, 4.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.930988 7 C s 275 -3.519793 10 C s 97 3.476021 4 C s 271 2.949135 10 C s 184 -2.433267 7 C s 101 -2.150203 4 C s 39 -1.829888 2 C s 130 -1.393871 5 F s 358 -1.289024 13 C s 191 1.248942 7 C pz Vector 376 Occ=0.000000D+00 E= 6.527145D+00 MO Center= 6.8D-01, -5.6D-02, -4.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.473949 10 C s 362 -1.594850 13 C s 185 1.448360 7 C px 246 -1.085823 9 F s 278 0.993860 10 C pz 186 0.962261 7 C py 328 -0.872822 12 F pz 332 0.806951 12 F pz 274 -0.793297 10 C pz 242 -0.781564 9 F s Vector 377 Occ=0.000000D+00 E= 6.549589D+00 MO Center= -3.5D-01, -2.5D-01, -6.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.800178 13 C s 275 -4.519760 10 C s 101 -4.151539 4 C s 188 -3.341121 7 C s 43 3.176924 2 C s 97 -3.010950 4 C s 217 2.339417 8 F s 184 -2.125303 7 C s 39 -1.815824 2 C s 246 1.680409 9 F s Vector 378 Occ=0.000000D+00 E= 6.558028D+00 MO Center= 6.1D-02, -3.4D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.622785 10 C s 362 -3.751616 13 C s 101 -3.202163 4 C s 188 2.582533 7 C s 184 2.322514 7 C s 358 -1.791008 13 C s 271 1.781671 10 C s 100 -1.557822 4 C pz 333 -1.440988 12 F s 126 1.361234 5 F s Vector 379 Occ=0.000000D+00 E= 6.573459D+00 MO Center= -2.1D-02, -2.7D-01, -6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.949636 7 C s 275 -3.887503 10 C s 97 3.639154 4 C s 271 -2.573511 10 C s 188 -2.502385 7 C s 101 2.004424 4 C s 362 1.861029 13 C s 43 1.805217 2 C s 189 1.793428 7 C px 304 1.668192 11 F s Vector 380 Occ=0.000000D+00 E= 6.581923D+00 MO Center= 1.2D+00, -6.0D-02, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.063434 10 C s 188 -8.072041 7 C s 271 4.631058 10 C s 184 -4.041859 7 C s 101 3.653591 4 C s 362 -3.089832 13 C s 333 -1.560183 12 F s 304 -1.432769 11 F s 267 -1.261486 10 C s 191 -1.177957 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618919D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.235190 4 C s 43 -5.410228 2 C s 39 -4.856374 2 C s 97 3.810799 4 C s 184 1.455570 7 C s 103 1.402901 4 C py 271 -1.402968 10 C s 358 1.324081 13 C s 186 1.191901 7 C py 14 1.185967 1 F s Vector 382 Occ=0.000000D+00 E= 6.740849D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.279743 7 C s 275 -2.156249 10 C s 271 -1.511739 10 C s 101 1.447694 4 C s 97 1.378283 4 C s 184 1.292308 7 C s 43 -1.206824 2 C s 9 1.003000 1 F pz 39 -1.004588 2 C s 5 -0.744491 1 F pz Vector 383 Occ=0.000000D+00 E= 6.777466D+00 MO Center= 6.0D-01, -6.2D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.172813 4 C s 385 -1.088665 14 F py 97 1.002913 4 C s 188 -0.828176 7 C s 360 0.803938 13 C py 381 0.804829 14 F py 356 -0.649576 13 C py 391 0.629309 14 F s 273 -0.610320 10 C py 327 0.565819 12 F py Vector 384 Occ=0.000000D+00 E= 6.814089D+00 MO Center= 3.0D-01, -3.8D-01, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.881289 4 C pz 273 -0.758287 10 C py 184 0.726481 7 C s 290 0.682596 10 C dzz 329 0.664318 12 F s 211 -0.643471 8 F py 185 -0.639007 7 C px 297 -0.634045 11 F px 362 -0.614039 13 C s 39 -0.591496 2 C s Vector 385 Occ=0.000000D+00 E= 6.828137D+00 MO Center= 2.9D-01, -7.5D-02, 1.7D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.406443 7 C s 184 1.788956 7 C s 101 -1.512342 4 C s 358 -1.162164 13 C s 271 1.108645 10 C s 442 -1.027085 16 F px 362 -0.950557 13 C s 97 -0.902336 4 C s 186 -0.852031 7 C py 355 -0.841993 13 C px Vector 386 Occ=0.000000D+00 E= 6.882010D+00 MO Center= 2.3D-01, -9.0D-02, -4.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.579479 7 C s 101 -2.852787 4 C s 275 -2.268784 10 C s 43 0.962724 2 C s 184 0.879941 7 C s 115 -0.779741 4 C dyz 297 -0.731908 11 F px 327 0.678578 12 F py 276 0.662456 10 C px 200 0.636361 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.941346D+00 MO Center= 4.8D-01, -4.0D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.028599 2 C s 358 -0.996589 13 C s 211 0.906493 8 F py 362 0.769919 13 C s 288 0.731958 10 C dyy 99 0.720496 4 C py 241 -0.721480 9 F pz 190 -0.713946 7 C py 327 0.683250 12 F py 97 0.677509 4 C s Vector 388 Occ=0.000000D+00 E= 8.667562D+00 MO Center= 8.4D-01, -2.2D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.394833 13 C s 271 -10.000300 10 C s 184 3.624155 7 C s 354 3.202929 13 C s 372 -3.009627 13 C dxx 375 -3.011677 13 C dyy 377 -2.956911 13 C dzz 366 -2.454788 13 C dxx 369 -2.454173 13 C dyy 371 -2.410749 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677216D+00 MO Center= -2.4D-02, -3.2D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.175562 7 C s 97 -8.833578 4 C s 358 -4.806359 13 C s 271 -3.637003 10 C s 180 2.785072 7 C s 203 -2.745528 7 C dzz 198 -2.708543 7 C dxx 201 -2.688621 7 C dyy 39 2.439874 2 C s 195 -2.196352 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.699927D+00 MO Center= -1.1D+00, 6.6D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.585016 2 C s 97 -6.253362 4 C s 271 4.721256 10 C s 184 -4.294459 7 C s 35 3.411087 2 C s 53 -3.013338 2 C dxx 58 -2.868065 2 C dzz 56 -2.850129 2 C dyy 101 -2.654818 4 C s 47 -2.487775 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722573D+00 MO Center= -6.1D-01, 2.4D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.917227 4 C s 271 -5.229468 10 C s 39 5.108116 2 C s 358 -3.744879 13 C s 35 3.149759 2 C s 93 2.796847 4 C s 267 -2.158446 10 C s 101 -2.146431 4 C s 114 -2.130436 4 C dyy 116 -2.112525 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772266D+00 MO Center= 2.9D-01, -1.7D-01, -2.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.682531 7 C s 271 6.417928 10 C s 97 4.128790 4 C s 180 3.306372 7 C s 267 3.105728 10 C s 93 2.502215 4 C s 192 -1.951558 7 C dxx 197 -1.933448 7 C dzz 198 -1.940911 7 C dxx 203 -1.922435 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983614D+00 MO Center= 4.1D-01, -3.5D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.660525 4 C s 188 -1.217298 7 C s 275 1.053944 10 C s 397 -0.946719 14 F dxz 39 -0.934553 2 C s 271 0.898423 10 C s 457 0.769725 16 F dyz 184 -0.740541 7 C s 101 0.592003 4 C s 428 -0.589156 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.992944D+00 MO Center= 8.0D-01, -7.5D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 -0.735089 15 F dyz 97 0.691416 4 C s 271 0.608355 10 C s 188 0.572789 7 C s 395 0.565967 14 F dxx 39 -0.548864 2 C s 400 -0.540282 14 F dzz 251 -0.527125 9 F dxy 425 0.482096 15 F dxy 43 -0.474721 2 C s Vector 395 Occ=0.000000D+00 E= 9.008035D+00 MO Center= 2.9D-01, 8.1D-02, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.378168 2 C s 358 -1.036155 13 C s 188 -0.810502 7 C s 457 0.814363 16 F dyz 97 -0.721648 4 C s 425 0.723676 15 F dxy 184 -0.691722 7 C s 454 0.652143 16 F dxy 271 0.584270 10 C s 14 -0.566976 1 F s Vector 396 Occ=0.000000D+00 E= 9.010182D+00 MO Center= -1.1D+00, 2.5D-02, -8.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.397626 7 C s 97 -0.919422 4 C s 101 -0.815754 4 C s 184 0.676747 7 C s 136 0.586271 5 F dxz 138 -0.584118 5 F dyz 167 -0.564406 6 F dyz 78 0.478172 3 F dxz 165 0.455517 6 F dxz 187 0.454511 7 C pz Vector 397 Occ=0.000000D+00 E= 9.010659D+00 MO Center= 1.3D-01, -1.1D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.866550 13 C s 39 0.757386 2 C s 78 -0.557063 3 F dxz 425 0.466024 15 F dxy 136 0.450605 5 F dxz 312 -0.450652 11 F dyz 254 0.438928 9 F dyz 271 -0.436173 10 C s 273 0.417116 10 C py 77 -0.385549 3 F dxy Vector 398 Occ=0.000000D+00 E= 9.021294D+00 MO Center= 8.2D-01, 1.6D-01, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.329057 13 C s 97 1.123984 4 C s 39 1.060740 2 C s 188 1.007820 7 C s 312 -0.976516 11 F dyz 339 0.889007 12 F dxz 362 -0.777638 13 C s 275 0.629935 10 C s 213 0.553476 8 F s 318 0.475955 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023687D+00 MO Center= 4.9D-01, -3.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.812245 9 F dxy 39 0.762886 2 C s 223 0.751370 8 F dxz 188 -0.689648 7 C s 275 0.670719 10 C s 271 0.626086 10 C s 101 0.550708 4 C s 126 0.466276 5 F s 329 0.442000 12 F s 78 -0.423138 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025303D+00 MO Center= 3.3D-01, -1.7D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.934705 4 C s 188 0.892116 7 C s 184 0.598569 7 C s 312 -0.601388 11 F dyz 164 0.554339 6 F dxy 358 -0.507209 13 C s 35 0.491565 2 C s 426 0.450595 15 F dxz 135 -0.428295 5 F dxy 223 0.428976 8 F dxz Vector 401 Occ=0.000000D+00 E= 9.067930D+00 MO Center= -2.1D-01, 5.5D-01, -5.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.703959 10 C s 80 0.574596 3 F dyz 362 0.530776 13 C s 101 -0.510081 4 C s 39 -0.495053 2 C s 72 0.461512 3 F s 77 0.450539 3 F dxy 164 0.451592 6 F dxy 285 -0.439876 10 C dxx 19 -0.420001 1 F dxy Vector 402 Occ=0.000000D+00 E= 9.083622D+00 MO Center= -3.5D-02, -3.3D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.979694 10 C s 358 0.871942 13 C s 135 0.552688 5 F dxy 251 -0.513731 9 F dxy 101 -0.473355 4 C s 39 -0.452227 2 C s 362 -0.445894 13 C s 187 -0.426795 7 C pz 223 0.425952 8 F dxz 164 -0.407762 6 F dxy Vector 403 Occ=0.000000D+00 E= 9.086796D+00 MO Center= -4.9D-01, 8.1D-01, -8.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.208470 10 C s 271 1.171304 10 C s 77 0.859928 3 F dxy 43 -0.836110 2 C s 101 0.801542 4 C s 362 -0.697765 13 C s 80 0.631382 3 F dyz 19 -0.624774 1 F dxy 246 -0.559049 9 F s 180 -0.519671 7 C s Vector 404 Occ=0.000000D+00 E= 9.097835D+00 MO Center= 4.2D-01, -6.3D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.896899 14 F dxy 397 0.869225 14 F dxz 39 -0.614574 2 C s 180 0.572118 7 C s 402 -0.454010 14 F dxy 403 -0.449299 14 F dxz 164 0.432207 6 F dxy 428 -0.430747 15 F dyz 454 -0.427808 16 F dxy 425 -0.410133 15 F dxy Vector 405 Occ=0.000000D+00 E= 9.105744D+00 MO Center= 3.2D-01, 7.0D-02, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.060508 7 C s 39 -0.861327 2 C s 101 -0.698359 4 C s 455 0.677511 16 F dxz 275 0.643610 10 C s 180 0.602035 7 C s 362 -0.526997 13 C s 271 0.510836 10 C s 339 -0.510457 12 F dxz 397 0.461506 14 F dxz Vector 406 Occ=0.000000D+00 E= 9.113918D+00 MO Center= -8.4D-01, 2.9D-01, -3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.527485 13 C s 184 0.828354 7 C s 97 -0.726839 4 C s 19 0.676300 1 F dxy 180 -0.615081 7 C s 185 -0.506032 7 C px 333 -0.494491 12 F s 466 0.488971 17 H s 43 0.483253 2 C s 135 -0.421711 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119120D+00 MO Center= -7.1D-01, 4.4D-01, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.284090 4 C s 19 -1.067451 1 F dxy 358 -0.982145 13 C s 362 -0.774519 13 C s 164 -0.738761 6 F dxy 275 0.723984 10 C s 101 0.630455 4 C s 271 0.619534 10 C s 25 0.556501 1 F dxy 77 -0.549312 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.125792D+00 MO Center= 6.4D-01, -2.7D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.640047 4 C s 358 -1.584112 13 C s 271 1.239802 10 C s 93 0.637182 4 C s 354 0.623095 13 C s 189 0.536537 7 C px 275 -0.503044 10 C s 43 -0.487139 2 C s 217 -0.487601 8 F s 372 0.489503 13 C dxx Vector 409 Occ=0.000000D+00 E= 9.134103D+00 MO Center= -3.4D-01, -1.8D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.330658 10 C s 101 1.008445 4 C s 362 -0.762895 13 C s 338 -0.665805 12 F dxy 43 -0.639181 2 C s 39 -0.627175 2 C s 188 -0.628555 7 C s 97 -0.584298 4 C s 223 -0.523250 8 F dxz 100 -0.501337 4 C pz Vector 410 Occ=0.000000D+00 E= 9.140753D+00 MO Center= 7.8D-01, 1.4D-01, -5.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.368130 10 C s 43 0.813401 2 C s 39 0.752870 2 C s 309 -0.717048 11 F dxy 186 -0.707470 7 C py 251 0.697989 9 F dxy 252 0.650036 9 F dxz 225 0.613088 8 F dyz 362 -0.599079 13 C s 101 -0.585517 4 C s Vector 411 Occ=0.000000D+00 E= 9.147563D+00 MO Center= 5.4D-01, -2.2D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.599103 4 C s 358 1.085812 13 C s 43 -0.776967 2 C s 184 -0.733021 7 C s 354 -0.698247 13 C s 188 0.694134 7 C s 304 0.611771 11 F s 271 -0.586689 10 C s 339 -0.546089 12 F dxz 164 -0.482734 6 F dxy Vector 412 Occ=0.000000D+00 E= 9.148357D+00 MO Center= -5.0D-01, 2.7D-01, -4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.833444 4 C s 39 -0.744734 2 C s 77 -0.686144 3 F dxy 35 0.679411 2 C s 93 -0.594114 4 C s 184 0.583321 7 C s 358 -0.579467 13 C s 354 0.541753 13 C s 19 -0.520756 1 F dxy 114 -0.479216 4 C dyy Vector 413 Occ=0.000000D+00 E= 9.162989D+00 MO Center= -5.2D-01, 8.0D-01, -3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.627236 4 C s 39 -1.156242 2 C s 97 1.120271 4 C s 358 0.806676 13 C s 43 -0.639589 2 C s 42 -0.622068 2 C pz 338 -0.609023 12 F dxy 188 -0.569092 7 C s 19 -0.541421 1 F dxy 81 -0.481048 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172468D+00 MO Center= 2.0D-01, -2.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.808258 10 C s 267 -1.246627 10 C s 275 1.131550 10 C s 39 0.659617 2 C s 304 -0.578760 11 F s 333 -0.545042 12 F s 101 -0.541586 4 C s 288 -0.508484 10 C dyy 285 -0.499914 10 C dxx 184 -0.464578 7 C s Vector 415 Occ=0.000000D+00 E= 9.182701D+00 MO Center= -1.7D-01, 4.8D-02, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.326640 7 C s 97 -1.668069 4 C s 180 -1.133402 7 C s 271 -0.922222 10 C s 100 -0.895453 4 C pz 101 0.814987 4 C s 358 -0.793709 13 C s 201 -0.750198 7 C dyy 275 0.719797 10 C s 203 -0.705579 7 C dzz Vector 416 Occ=0.000000D+00 E= 9.185787D+00 MO Center= 5.6D-02, 1.0D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.170828 7 C s 271 -1.834587 10 C s 180 -1.135972 7 C s 272 0.888134 10 C px 97 -0.847556 4 C s 198 -0.616081 7 C dxx 201 -0.601379 7 C dyy 338 -0.594478 12 F dxy 100 0.567431 4 C pz 203 -0.564938 7 C dzz Vector 417 Occ=0.000000D+00 E= 9.215518D+00 MO Center= 6.3D-02, -2.3D-01, -4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.021511 2 C s 271 -1.894147 10 C s 358 -1.557381 13 C s 186 -0.897434 7 C py 97 0.803624 4 C s 35 -0.779827 2 C s 187 0.735282 7 C pz 275 -0.714553 10 C s 242 0.685379 9 F s 267 0.662081 10 C s Vector 418 Occ=0.000000D+00 E= 9.221853D+00 MO Center= 3.7D-01, -3.7D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.544620 4 C s 188 2.327848 7 C s 271 2.324125 10 C s 358 -1.220927 13 C s 275 -0.948669 10 C s 223 0.898167 8 F dxz 93 -0.817924 4 C s 101 -0.793846 4 C s 155 -0.784767 6 F s 100 -0.748052 4 C pz Vector 419 Occ=0.000000D+00 E= 9.225728D+00 MO Center= -4.7D-02, -1.4D-01, 5.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.519882 10 C s 97 -2.229452 4 C s 358 -1.292692 13 C s 101 1.087914 4 C s 267 -0.983686 10 C s 93 0.889417 4 C s 275 -0.847011 10 C s 242 0.781115 9 F s 185 -0.767359 7 C px 213 -0.743579 8 F s Vector 420 Occ=0.000000D+00 E= 9.241512D+00 MO Center= 5.9D-01, -2.6D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.726850 10 C s 97 1.624905 4 C s 184 -1.306929 7 C s 275 -0.880407 10 C s 457 0.827364 16 F dyz 359 -0.789469 13 C px 399 -0.683054 14 F dyz 101 0.643697 4 C s 420 0.596405 15 F s 267 0.580492 10 C s Vector 421 Occ=0.000000D+00 E= 9.258065D+00 MO Center= 7.0D-01, -1.3D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.146898 7 C s 275 0.957831 10 C s 271 -0.884179 10 C s 455 0.836148 16 F dxz 428 0.766895 15 F dyz 329 0.737131 12 F s 188 -0.676979 7 C s 399 -0.632516 14 F dyz 396 0.527122 14 F dxy 454 -0.505016 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299178D+00 MO Center= -9.7D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.677458 4 C s 39 1.659484 2 C s 271 -1.003525 10 C s 93 -0.739951 4 C s 78 0.726121 3 F dxz 80 -0.711631 3 F dyz 184 -0.677441 7 C s 275 0.665544 10 C s 40 0.633131 2 C px 20 -0.601755 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308177D+00 MO Center= -1.1D+00, 2.9D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.118229 10 C s 184 -1.672075 7 C s 358 -1.349856 13 C s 97 1.237408 4 C s 20 -0.698789 1 F dxz 267 -0.570027 10 C s 180 0.555265 7 C s 225 0.550835 8 F dyz 19 -0.541941 1 F dxy 93 -0.483958 4 C s Vector 424 Occ=0.000000D+00 E= 9.317829D+00 MO Center= 2.2D-01, 1.3D-02, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.551459 7 C s 39 -0.739610 2 C s 274 0.708177 10 C pz 341 -0.656880 12 F dyz 271 -0.567316 10 C s 180 -0.531643 7 C s 310 -0.526526 11 F dxz 222 0.518954 8 F dxy 251 -0.519888 9 F dxy 20 0.504588 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.339319D+00 MO Center= 4.2D-01, 1.9D-01, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.232778 7 C s 97 -1.053755 4 C s 341 0.886015 12 F dyz 362 -0.633612 13 C s 347 -0.572906 12 F dyz 358 0.568917 13 C s 180 -0.564057 7 C s 101 0.536981 4 C s 225 -0.536536 8 F dyz 310 -0.506309 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374726D+00 MO Center= 2.7D-01, -3.7D-01, 3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.324263 7 C s 39 -1.531695 2 C s 271 1.521015 10 C s 358 -1.130457 13 C s 180 -0.998682 7 C s 310 0.851196 11 F dxz 267 -0.771003 10 C s 35 0.644678 2 C s 316 -0.563693 11 F dxz 399 -0.559796 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.422690D+00 MO Center= 7.0D-01, -3.4D-01, 9.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.474237 10 C s 184 -2.226079 7 C s 97 -1.493242 4 C s 39 1.293640 2 C s 267 -1.175080 10 C s 180 1.052573 7 C s 399 -0.696429 14 F dyz 310 -0.669342 11 F dxz 358 0.564771 13 C s 455 -0.556513 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.431890D+00 MO Center= 1.6D-01, 2.8D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.164611 4 C s 271 -1.045053 10 C s 188 -0.916601 7 C s 275 -0.855355 10 C s 184 0.832349 7 C s 289 -0.753517 10 C dyz 185 -0.720792 7 C px 310 -0.683624 11 F dxz 55 -0.655947 2 C dxz 115 0.581587 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.454164D+00 MO Center= 7.1D-01, -3.3D-01, -2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.061481 4 C s 358 1.200711 13 C s 271 -1.086792 10 C s 184 -1.063014 7 C s 222 -1.051733 8 F dxy 341 -0.996500 12 F dyz 93 -0.869755 4 C s 228 0.722695 8 F dxy 347 0.688275 12 F dyz 188 0.607249 7 C s Vector 430 Occ=0.000000D+00 E= 9.512741D+00 MO Center= -5.4D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.680767 7 C s 275 -1.252514 10 C s 115 1.120764 4 C dyz 113 -0.847648 4 C dxz 39 -0.746552 2 C s 57 0.688066 2 C dyz 199 0.646405 7 C dxy 200 -0.647940 7 C dxz 55 -0.597866 2 C dxz 271 0.600602 10 C s Vector 431 Occ=0.000000D+00 E= 9.549472D+00 MO Center= -6.8D-01, 1.0D-01, -8.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.014798 4 C s 188 1.991281 7 C s 39 -1.952503 2 C s 184 -1.886046 7 C s 101 -1.106220 4 C s 358 -0.946423 13 C s 271 0.933137 10 C s 116 -0.857537 4 C dzz 58 0.774230 2 C dzz 165 -0.736270 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579691D+00 MO Center= 3.2D-01, 5.2D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.864082 10 C s 271 -1.231676 10 C s 101 -1.173714 4 C s 97 1.044773 4 C s 358 0.948644 13 C s 39 -0.868866 2 C s 184 0.843003 7 C s 188 -0.842559 7 C s 286 -0.827651 10 C dxy 338 0.807386 12 F dxy Vector 433 Occ=0.000000D+00 E= 9.604288D+00 MO Center= 6.6D-02, 2.1D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.531843 4 C s 39 -1.051269 2 C s 338 -0.821714 12 F dxy 271 -0.787859 10 C s 286 0.785894 10 C dxy 225 -0.777879 8 F dyz 202 0.707877 7 C dyz 344 0.634272 12 F dxy 112 -0.631066 4 C dxy 267 0.628521 10 C s Vector 434 Occ=0.000000D+00 E= 9.610050D+00 MO Center= -4.5D-01, -2.9D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.239258 4 C s 200 1.010758 7 C dxz 112 -0.899659 4 C dxy 113 0.838947 4 C dxz 93 -0.794701 4 C s 202 -0.706296 7 C dyz 225 0.679760 8 F dyz 39 -0.675198 2 C s 289 -0.678271 10 C dyz 252 -0.563125 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.656657D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.334388 13 C s 373 -1.214184 13 C dxy 396 0.922769 14 F dxy 372 -0.917778 13 C dxx 416 0.908474 15 F s 402 -0.741213 14 F dxy 290 0.723226 10 C dzz 287 0.662618 10 C dxz 426 -0.639720 15 F dxz 419 -0.585381 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674780D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.211505 13 C dyz 455 1.022913 16 F dxz 184 0.961563 7 C s 445 0.857338 16 F s 461 -0.859734 16 F dxz 289 0.841494 10 C dyz 399 -0.816391 14 F dyz 373 0.775330 13 C dxy 387 -0.761509 14 F s 275 0.756769 10 C s Vector 437 Occ=0.000000D+00 E= 9.737547D+00 MO Center= 7.9D-03, -1.3D-01, 6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.864009 13 C s 184 2.706552 7 C s 271 -2.375399 10 C s 275 2.347965 10 C s 362 -1.588630 13 C s 97 -1.528568 4 C s 375 -1.418161 13 C dyy 39 1.339438 2 C s 372 -1.303791 13 C dxx 101 -1.286490 4 C s Vector 438 Occ=0.000000D+00 E= 9.756397D+00 MO Center= -6.4D-01, 3.1D-01, -3.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.583162 13 C s 39 -2.985791 2 C s 275 1.980331 10 C s 97 1.615762 4 C s 271 -1.332878 10 C s 68 -1.297517 3 F s 362 -1.280169 13 C s 375 -1.273786 13 C dyy 372 -1.205184 13 C dxx 58 1.100977 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775153D+00 MO Center= -1.2D+00, 1.6D+00, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.038772 1 F s 101 1.751869 4 C s 68 -1.629071 3 F s 42 -1.615842 2 C pz 100 -1.262325 4 C pz 43 -1.198863 2 C s 22 -1.129964 1 F dyz 38 -1.133689 2 C pz 188 1.132676 7 C s 57 -1.114350 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.797083D+00 MO Center= 4.6D-01, -7.3D-02, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.051445 11 F s 362 1.648510 13 C s 188 -1.602614 7 C s 275 -1.579562 10 C s 329 -1.510981 12 F s 155 1.364183 6 F s 273 1.356892 10 C py 97 -1.180639 4 C s 304 1.182136 11 F s 43 1.166145 2 C s Vector 441 Occ=0.000000D+00 E= 9.806818D+00 MO Center= 3.3D-01, 2.5D-01, 8.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.634478 12 F s 126 -1.756611 5 F s 273 -1.745320 10 C py 242 1.514269 9 F s 100 1.460178 4 C pz 331 -1.389732 12 F py 155 1.257718 6 F s 416 1.228499 15 F s 186 -1.190437 7 C py 333 1.191609 12 F s Vector 442 Occ=0.000000D+00 E= 9.819879D+00 MO Center= -3.6D-02, -1.1D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.731576 10 C s 126 2.186655 5 F s 300 1.768938 11 F s 100 -1.439970 4 C pz 416 1.311739 15 F s 272 -1.282310 10 C px 285 -1.197170 10 C dxx 184 -1.140646 7 C s 101 -1.041259 4 C s 288 -1.029336 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.833297D+00 MO Center= 3.2D-01, -9.2D-01, -6.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.935464 8 F s 186 2.394474 7 C py 39 -1.882274 2 C s 242 -1.700995 9 F s 271 -1.636821 10 C s 97 1.566264 4 C s 215 1.520159 8 F py 184 1.273973 7 C s 201 -1.239768 7 C dyy 101 -1.191186 4 C s Vector 444 Occ=0.000000D+00 E= 9.849224D+00 MO Center= -2.0D-01, -3.8D-01, 2.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.154455 4 C s 155 1.953010 6 F s 387 1.651455 14 F s 360 1.478552 13 C py 68 1.133322 3 F s 271 -1.132793 10 C s 445 -1.126467 16 F s 116 -1.110335 4 C dzz 300 -1.038235 11 F s 100 0.963493 4 C pz Vector 445 Occ=0.000000D+00 E= 9.856748D+00 MO Center= 7.0D-01, -1.6D-01, 2.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.300543 7 C s 242 2.599566 9 F s 416 -2.067492 15 F s 358 -2.036597 13 C s 187 1.687484 7 C pz 359 1.694044 13 C px 101 -1.444091 4 C s 43 1.412457 2 C s 203 -1.305655 7 C dzz 449 1.218042 16 F s Vector 446 Occ=0.000000D+00 E= 9.867658D+00 MO Center= 5.1D-01, -3.8D-01, 6.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.241367 7 C s 184 -1.735853 7 C s 213 -1.642237 8 F s 445 1.612863 16 F s 271 1.557623 10 C s 242 -1.497830 9 F s 300 1.207116 11 F s 362 -1.024248 13 C s 201 0.995958 7 C dyy 359 0.984769 13 C px Vector 447 Occ=0.000000D+00 E= 9.878122D+00 MO Center= 6.7D-01, -2.9D-01, 5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.509592 10 C s 97 -2.178636 4 C s 275 -2.148633 10 C s 300 1.864114 11 F s 387 1.841350 14 F s 155 -1.408040 6 F s 329 1.326819 12 F s 272 -1.313221 10 C px 285 -1.299962 10 C dxx 358 -1.235072 13 C s Vector 448 Occ=0.000000D+00 E= 2.298727D+01 MO Center= -9.1D-01, 1.1D+00, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.691130 10 C s 64 5.573577 3 F s 101 -4.571106 4 C s 188 4.343562 7 C s 6 -4.204831 1 F s 68 3.894267 3 F s 10 -3.018204 1 F s 362 2.651798 13 C s 383 2.628838 14 F s 43 2.360957 2 C s Vector 449 Occ=0.000000D+00 E= 2.301766D+01 MO Center= 1.2D+00, 1.1D-02, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.697928 15 F s 416 4.959841 15 F s 441 -3.920980 16 F s 445 -2.864619 16 F s 424 -2.704770 15 F dxx 427 -2.690594 15 F dyy 429 -2.700923 15 F dzz 296 2.539792 11 F s 275 -2.461090 10 C s 433 -2.286314 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306102D+01 MO Center= 2.3D-01, -4.6D-01, 1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.632928 14 F s 101 -5.074474 4 C s 387 4.240084 14 F s 441 -3.276704 16 F s 412 -3.086616 15 F s 64 -2.409004 3 F s 6 2.388430 1 F s 445 -2.377942 16 F s 416 -2.309101 15 F s 395 -2.277478 14 F dxx Vector 451 Occ=0.000000D+00 E= 2.316579D+01 MO Center= -1.3D-01, -1.7D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.164478 6 F s 296 4.287737 11 F s 155 3.968247 6 F s 300 3.341202 11 F s 64 -3.311824 3 F s 188 -3.171704 7 C s 101 2.770770 4 C s 68 -2.396242 3 F s 43 -2.240263 2 C s 163 -2.093117 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323280D+01 MO Center= -1.6D-01, 1.4D-01, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.700528 9 F s 242 4.177082 9 F s 6 4.039265 1 F s 209 -3.214415 8 F s 10 2.990221 1 F s 213 -2.873373 8 F s 43 2.582279 2 C s 151 2.353302 6 F s 64 2.246826 3 F s 155 2.120626 6 F s Vector 453 Occ=0.000000D+00 E= 2.327689D+01 MO Center= 3.7D-01, 1.1D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.599505 11 F s 300 4.078181 11 F s 325 -3.202570 12 F s 151 -2.987317 6 F s 64 2.972355 3 F s 329 -2.869581 12 F s 155 -2.674788 6 F s 122 2.657285 5 F s 126 2.537809 5 F s 43 2.508177 2 C s Vector 454 Occ=0.000000D+00 E= 2.331132D+01 MO Center= -1.2D-01, -2.3D-01, 4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.920680 8 F s 6 3.769524 1 F s 213 3.594484 8 F s 383 3.553415 14 F s 275 -3.370092 10 C s 10 3.227809 1 F s 441 3.123927 16 F s 188 2.940344 7 C s 387 2.935634 14 F s 445 2.536450 16 F s Vector 455 Occ=0.000000D+00 E= 2.336493D+01 MO Center= 5.5D-02, -1.4D-01, 7.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.951309 16 F s 445 4.120417 16 F s 383 3.262313 14 F s 238 3.241892 9 F s 242 2.993535 9 F s 6 -2.728442 1 F s 387 2.705335 14 F s 362 2.666498 13 C s 209 -2.450854 8 F s 213 -2.222133 8 F s Vector 456 Occ=0.000000D+00 E= 2.348624D+01 MO Center= 1.1D-01, -4.9D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.633850 7 C s 101 -9.730710 4 C s 275 -8.366035 10 C s 209 4.056293 8 F s 238 3.943562 9 F s 122 -3.748533 5 F s 213 3.346696 8 F s 126 -3.258139 5 F s 242 3.242320 9 F s 325 -3.021110 12 F s Vector 457 Occ=0.000000D+00 E= 2.352048D+01 MO Center= -2.5D-01, -1.1D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.590189 10 C s 101 11.222887 4 C s 43 -6.331455 2 C s 122 5.043338 5 F s 362 4.969494 13 C s 126 4.787615 5 F s 325 -4.200079 12 F s 329 -3.948653 12 F s 151 3.072877 6 F s 97 -3.046922 4 C s Vector 458 Occ=0.000000D+00 E= 2.355085D+01 MO Center= 4.6D-01, 3.5D-02, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.581487 7 C s 362 -5.870396 13 C s 275 5.571730 10 C s 325 4.402600 12 F s 329 4.207621 12 F s 184 -4.061186 7 C s 209 3.617176 8 F s 213 3.589437 8 F s 242 3.604365 9 F s 238 3.584420 9 F s Vector 459 Occ=0.000000D+00 E= 3.557540D+01 MO Center= -8.4D-01, 3.3D-01, -7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.668339 2 C s 97 6.934545 4 C s 184 6.129579 7 C s 35 3.362344 2 C s 358 3.201189 13 C s 271 3.118792 10 C s 31 -3.025760 2 C s 93 2.309861 4 C s 56 -2.267640 2 C dyy 89 -2.255149 4 C s Vector 460 Occ=0.000000D+00 E= 3.579183D+01 MO Center= 1.1D-01, 2.7D-01, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.085938 10 C s 39 -7.925156 2 C s 358 6.063908 13 C s 184 4.058349 7 C s 263 -2.885940 10 C s 267 2.696431 10 C s 290 -2.616395 10 C dzz 31 2.537904 2 C s 285 -2.467411 10 C dxx 354 2.444878 13 C s Vector 461 Occ=0.000000D+00 E= 3.600781D+01 MO Center= -2.3D-01, -9.2D-02, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.508509 13 C s 97 -8.778770 4 C s 39 7.999428 2 C s 184 -3.609203 7 C s 350 -3.139805 13 C s 375 -2.949205 13 C dyy 377 -2.951178 13 C dzz 372 -2.920458 13 C dxx 89 2.508893 4 C s 111 2.419708 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635734D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.774959 4 C s 358 8.167189 13 C s 184 -6.888487 7 C s 39 -5.534675 2 C s 271 -5.184420 10 C s 89 -3.162928 4 C s 116 -3.030624 4 C dzz 114 -2.959092 4 C dyy 111 -2.923856 4 C dxx 93 2.404114 4 C s Vector 463 Occ=0.000000D+00 E= 3.638500D+01 MO Center= 6.0D-01, -1.6D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.288603 7 C s 271 -11.935744 10 C s 358 4.715688 13 C s 39 -3.390530 2 C s 176 -3.236647 7 C s 97 -3.135610 4 C s 201 -3.142057 7 C dyy 198 -3.115083 7 C dxx 203 -3.074788 7 C dzz 263 3.059207 10 C s Vector 464 Occ=0.000000D+00 E= 8.518134D+01 MO Center= -8.0D-01, 1.2D+00, -5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.879723 10 C s 101 4.048635 4 C s 188 -3.622611 7 C s 64 -3.496636 3 F s 68 -3.413658 3 F s 60 2.841647 3 F s 6 2.704716 1 F s 10 2.683004 1 F s 362 -2.491161 13 C s 2 -2.210000 1 F s Vector 465 Occ=0.000000D+00 E= 8.526685D+01 MO Center= 9.6D-01, 5.2D-02, 1.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.876326 15 F s 412 3.721322 15 F s 275 -3.515847 10 C s 408 -3.040833 15 F s 445 -2.722553 16 F s 441 -2.629452 16 F s 188 2.373159 7 C s 437 2.159739 16 F s 407 1.990878 15 F s 101 -1.828928 4 C s Vector 466 Occ=0.000000D+00 E= 8.542491D+01 MO Center= 2.9D-01, -5.6D-01, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.145283 4 C s 387 -3.729477 14 F s 383 -3.528697 14 F s 379 2.889363 14 F s 416 2.318059 15 F s 43 -2.226855 2 C s 412 2.195086 15 F s 445 1.985560 16 F s 441 1.960405 16 F s 378 -1.888425 14 F s Vector 467 Occ=0.000000D+00 E= 8.577535D+01 MO Center= -1.9D-01, -1.3D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.512021 6 F s 151 3.229202 6 F s 300 2.834770 11 F s 147 -2.637620 6 F s 296 2.585025 11 F s 188 -2.218939 7 C s 68 -2.112429 3 F s 292 -2.116435 11 F s 64 -2.077298 3 F s 43 -1.950376 2 C s Vector 468 Occ=0.000000D+00 E= 8.607212D+01 MO Center= -3.6D-01, 4.4D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.269747 9 F s 43 3.069496 2 C s 10 2.957166 1 F s 6 2.784828 1 F s 238 2.560233 9 F s 2 -2.245354 1 F s 68 2.246458 3 F s 234 -2.149872 9 F s 362 -2.096451 13 C s 64 1.976650 3 F s Vector 469 Occ=0.000000D+00 E= 8.623406D+01 MO Center= 4.7D-01, -8.3D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.569983 11 F s 296 2.818004 11 F s 329 -2.616473 12 F s 155 -2.516708 6 F s 292 -2.348872 11 F s 43 2.296209 2 C s 126 2.183785 5 F s 325 -2.023346 12 F s 151 -1.986156 6 F s 213 1.987050 8 F s Vector 470 Occ=0.000000D+00 E= 8.639004D+01 MO Center= -3.4D-02, -2.7D-01, -4.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.771534 8 F s 275 -3.626659 10 C s 10 3.086512 1 F s 209 2.888419 8 F s 188 2.634189 7 C s 6 2.555816 1 F s 205 -2.416879 8 F s 2 -2.109637 1 F s 362 2.088150 13 C s 387 2.011416 14 F s Vector 471 Occ=0.000000D+00 E= 8.651305D+01 MO Center= 2.1D-01, -2.6D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.235910 16 F s 441 3.612670 16 F s 362 2.976037 13 C s 437 -2.948680 16 F s 101 -2.905830 4 C s 242 2.724474 9 F s 387 2.669675 14 F s 188 2.308750 7 C s 383 2.309961 14 F s 238 2.130418 9 F s Vector 472 Occ=0.000000D+00 E= 8.692017D+01 MO Center= 1.7D-01, -4.4D-01, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.190948 7 C s 101 -9.040014 4 C s 275 -8.537833 10 C s 213 2.897535 8 F s 126 -2.806305 5 F s 242 2.785135 9 F s 209 2.552866 8 F s 238 2.458389 9 F s 329 -2.446838 12 F s 122 -2.293464 5 F s Vector 473 Occ=0.000000D+00 E= 8.707603D+01 MO Center= -1.6D-01, -2.4D-02, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.602210 10 C s 101 11.189700 4 C s 43 -5.757117 2 C s 362 5.263400 13 C s 126 4.227480 5 F s 329 -3.918369 12 F s 122 3.143113 5 F s 325 -2.942868 12 F s 97 -2.644669 4 C s 118 -2.620673 5 F s Vector 474 Occ=0.000000D+00 E= 8.721604D+01 MO Center= 3.2D-01, -1.2D-01, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.056090 7 C s 362 -5.079078 13 C s 275 3.988256 10 C s 184 -3.944522 7 C s 43 -3.772444 2 C s 242 3.532416 9 F s 329 3.527101 12 F s 213 3.400933 8 F s 126 2.897431 5 F s 325 2.540478 12 F s center of mass -------------- x = 0.03826059 y = -0.00205190 z = 0.03334010 moments of inertia (a.u.) ------------------ 3458.330449943802 323.842295051212 -785.871200557729 323.842295051212 3960.934491261607 239.173815805909 -785.871200557729 239.173815805909 2946.799949096358 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.681745 -1.205830 -1.205830 1.729914 1 0 1 0 0.102491 -0.418390 -0.418390 0.939271 1 0 0 1 -0.078323 -1.353182 -1.353182 2.628041 2 2 0 0 -60.246375 -449.621116 -449.621116 838.995857 2 1 1 0 -1.492862 80.075396 80.075396 -161.643654 2 1 0 1 1.945607 -191.151211 -191.151211 384.248030 2 0 2 0 -65.716390 -324.533372 -324.533372 583.350354 2 0 1 1 -0.588278 58.423587 58.423587 -117.435451 2 0 0 2 -65.203343 -567.453714 -567.453714 1069.704084 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.983991 3.476891 0.211462 -0.000060 -0.000066 -0.000029 2 C -3.278180 2.240306 -2.004212 -0.000060 0.000151 -0.000159 3 F -2.077255 3.540846 -3.845778 0.000263 0.000081 -0.000226 4 C -2.219922 -0.471971 -1.814287 0.000001 -0.000199 0.000231 5 F -3.398329 -1.629243 0.139304 -0.000140 0.000195 0.000130 6 F -2.917900 -1.660492 -3.975530 -0.000094 -0.000226 0.000010 7 C 0.686374 -0.917754 -1.558140 0.000613 -0.000071 -0.000559 8 F 1.029669 -3.446109 -1.593293 -0.000174 0.000121 -0.000099 9 F 1.809223 0.078761 -3.618261 -0.000056 0.000238 0.000165 10 C 2.171970 0.149426 0.769261 -0.000491 -0.000075 -0.000130 11 F 4.585613 -0.614241 0.448715 0.000094 0.000026 -0.000016 12 F 2.107870 2.692791 0.689776 -0.000078 0.000114 0.000043 13 C 1.368495 -0.692743 3.477545 0.000606 -0.000176 0.000307 14 F 1.160413 -3.201354 3.619337 -0.000158 -0.000211 0.000017 15 F 3.137519 0.069865 5.106507 0.000048 0.000002 0.000069 16 F -0.825670 0.356893 4.135134 -0.000262 0.000203 0.000129 17 H -5.286967 2.114223 -2.449319 -0.000054 -0.000106 0.000120 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.38 | ---------------------------------------- | WALL | 0.01 | 4.42 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -1289.81921426 -1.9D-05 0.00046 0.00011 0.00738 0.02455 241.1 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35172 -0.00006 2 Stretch 2 3 1.35173 0.00033 3 Stretch 2 4 1.54393 0.00005 4 Stretch 2 17 1.09083 0.00003 5 Stretch 4 5 1.35375 0.00008 6 Stretch 4 6 1.35646 0.00012 7 Stretch 4 7 1.56183 0.00011 8 Stretch 7 8 1.35035 -0.00014 9 Stretch 7 9 1.34893 -0.00006 10 Stretch 7 10 1.56646 0.00016 11 Stretch 10 11 1.35035 0.00008 12 Stretch 10 12 1.34698 0.00011 13 Stretch 10 13 1.55992 0.00046 14 Stretch 13 14 1.33417 0.00022 15 Stretch 13 15 1.33501 0.00008 16 Stretch 13 16 1.33333 0.00034 17 Bend 1 2 3 108.94864 0.00005 18 Bend 1 2 4 110.59712 0.00000 19 Bend 1 2 17 109.21643 0.00000 20 Bend 2 4 5 107.64816 0.00000 21 Bend 2 4 6 106.10394 0.00001 22 Bend 2 4 7 120.21381 -0.00014 23 Bend 3 2 4 110.46955 -0.00010 24 Bend 3 2 17 109.48847 0.00010 25 Bend 4 2 17 108.09888 -0.00006 26 Bend 4 7 8 106.31576 -0.00005 27 Bend 4 7 9 107.73217 -0.00007 28 Bend 4 7 10 120.52875 0.00009 29 Bend 5 4 6 107.98019 -0.00003 30 Bend 5 4 7 108.60196 0.00012 31 Bend 6 4 7 105.73991 0.00004 32 Bend 7 10 11 105.54754 -0.00010 33 Bend 7 10 12 108.84638 -0.00005 34 Bend 7 10 13 118.85294 0.00029 35 Bend 8 7 9 108.47821 0.00006 36 Bend 8 7 10 107.48856 -0.00002 37 Bend 9 7 10 105.86783 0.00001 38 Bend 10 13 14 111.00375 0.00004 39 Bend 10 13 15 108.40548 0.00002 40 Bend 10 13 16 110.98501 -0.00001 41 Bend 11 10 12 108.59785 0.00004 42 Bend 11 10 13 106.72158 -0.00010 43 Bend 12 10 13 107.89584 -0.00009 44 Bend 14 13 15 108.80410 -0.00000 45 Bend 14 13 16 109.14449 -0.00003 46 Bend 15 13 16 108.43281 -0.00002 47 Torsion 1 2 4 5 56.14026 0.00001 48 Torsion 1 2 4 6 171.54534 -0.00001 49 Torsion 1 2 4 7 -68.79397 -0.00005 50 Torsion 2 4 7 8 -176.28689 0.00012 51 Torsion 2 4 7 9 -60.16289 0.00013 52 Torsion 2 4 7 10 61.29177 0.00013 53 Torsion 3 2 4 5 176.84138 0.00002 54 Torsion 3 2 4 6 -67.75354 -0.00001 55 Torsion 3 2 4 7 51.90715 -0.00004 56 Torsion 4 7 10 11 178.43743 0.00004 57 Torsion 4 7 10 12 -65.15494 0.00001 58 Torsion 4 7 10 13 58.81615 0.00007 59 Torsion 5 4 2 17 -63.38088 0.00005 60 Torsion 5 4 7 8 59.22963 0.00012 61 Torsion 5 4 7 9 175.35364 0.00012 62 Torsion 5 4 7 10 -63.19171 0.00013 63 Torsion 6 4 2 17 52.02420 0.00002 64 Torsion 6 4 7 8 -56.44452 0.00008 65 Torsion 6 4 7 9 59.67949 0.00008 66 Torsion 6 4 7 10 -178.86585 0.00009 67 Torsion 7 4 2 17 171.68490 -0.00001 68 Torsion 7 10 13 14 49.69836 -0.00008 69 Torsion 7 10 13 15 169.14741 -0.00005 70 Torsion 7 10 13 16 -71.86981 -0.00007 71 Torsion 8 7 10 11 56.58338 0.00007 72 Torsion 8 7 10 12 172.99101 0.00004 73 Torsion 8 7 10 13 -63.03789 0.00010 74 Torsion 9 7 10 11 -59.20379 0.00001 75 Torsion 9 7 10 12 57.20384 -0.00002 76 Torsion 9 7 10 13 -178.82507 0.00004 77 Torsion 11 10 13 14 -69.31814 -0.00005 78 Torsion 11 10 13 15 50.13090 -0.00002 79 Torsion 11 10 13 16 169.11369 -0.00004 80 Torsion 12 10 13 14 174.13390 -0.00001 81 Torsion 12 10 13 15 -66.41705 0.00003 82 Torsion 12 10 13 16 52.56573 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 242.3 Time prior to 1st pass: 242.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8191967583 -2.78D+03 8.50D-05 1.51D-04 244.2 d= 0,ls=0.0,diis 2 -1289.8192221158 -2.54D-05 4.66D-06 2.27D-06 246.0 d= 0,ls=0.0,diis 3 -1289.8192222814 -1.66D-07 1.96D-06 1.30D-06 247.9 Total DFT energy = -1289.819222281388 One electron energy = -4755.085889686352 Coulomb energy = 2119.045591213604 Exchange-Corr. energy = -142.667280743344 Nuclear repulsion energy = 1488.888356934705 Numeric. integr. density = 130.000004649197 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475965D+01 MO Center= 6.2D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466845 14 F s 387 0.027542 14 F s Vector 2 Occ=2.000000D+00 E=-2.475923D+01 MO Center= -4.4D-01, 1.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466808 16 F s 445 0.028053 16 F s Vector 3 Occ=2.000000D+00 E=-2.475740D+01 MO Center= 1.7D+00, 4.1D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466898 15 F s 275 -0.026654 10 C s 416 0.026260 15 F s Vector 4 Occ=2.000000D+00 E=-2.475700D+01 MO Center= 1.1D+00, 1.4D+00, 3.6D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056413 10 C s 329 0.031936 12 F s 362 -0.028938 13 C s Vector 5 Occ=2.000000D+00 E=-2.475633D+01 MO Center= -1.8D+00, -8.6D-01, 7.3D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466697 5 F s 101 0.057843 4 C s 126 0.031746 5 F s 43 -0.028655 2 C s Vector 6 Occ=2.000000D+00 E=-2.475395D+01 MO Center= 2.4D+00, -3.3D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.043672 10 C s 300 0.029749 11 F s Vector 7 Occ=2.000000D+00 E=-2.475306D+01 MO Center= 9.6D-01, 3.9D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052115 7 C s 242 0.031644 9 F s Vector 8 Occ=2.000000D+00 E=-2.475295D+01 MO Center= 5.4D-01, -1.8D+00, -8.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548738 8 F s 205 0.466702 8 F s 188 0.053275 7 C s 213 0.031613 8 F s Vector 9 Occ=2.000000D+00 E=-2.475283D+01 MO Center= -1.5D+00, -8.8D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548725 6 F s 147 0.466775 6 F s 101 0.044393 4 C s 155 0.029483 6 F s Vector 10 Occ=2.000000D+00 E=-2.474125D+01 MO Center= -1.6D+00, 1.8D+00, 1.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466838 1 F s 10 0.027091 1 F s Vector 11 Occ=2.000000D+00 E=-2.474102D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548721 3 F s 60 0.466890 3 F s 68 0.026095 3 F s Vector 12 Occ=2.000000D+00 E=-1.047921D+01 MO Center= 7.2D-01, -3.7D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453210 13 C s 358 0.100178 13 C s 377 -0.026085 13 C dzz 375 -0.025295 13 C dyy 372 -0.025105 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042372D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.554041 10 C s 263 0.443872 10 C s 175 0.113138 7 C s 271 0.099347 10 C s 176 0.090727 7 C s 290 -0.026922 10 C dzz 285 -0.025467 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042327D+01 MO Center= 3.9D-01, -4.6D-01, -7.8D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.554018 7 C s 176 0.443793 7 C s 262 -0.113205 10 C s 184 0.099754 7 C s 263 -0.090590 10 C s 198 -0.026380 7 C dxx 271 -0.026162 10 C s 203 -0.025795 7 C dzz 201 -0.025222 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041640D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565426 4 C s 89 0.452983 4 C s 97 0.106221 4 C s 111 -0.027121 4 C dxx 114 -0.026889 4 C dyy 116 -0.026270 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039498D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453142 2 C s 39 0.091410 2 C s Vector 17 Occ=2.000000D+00 E=-1.368139D+00 MO Center= 7.0D-01, -3.9D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.279440 16 F s 383 0.276490 14 F s 412 0.275066 15 F s 445 0.216057 16 F s 387 0.214165 14 F s 354 0.210247 13 C s 416 0.206878 15 F s 325 0.098275 12 F s 296 0.097531 11 F s 437 -0.094284 16 F s Vector 18 Occ=2.000000D+00 E=-1.341397D+00 MO Center= 1.1D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242885 9 F s 209 0.239813 8 F s 242 0.200686 9 F s 213 0.198915 8 F s 151 0.196145 6 F s 122 0.189257 5 F s 155 0.161679 6 F s 126 0.156589 5 F s 180 0.150559 7 C s 296 0.148077 11 F s Vector 19 Occ=2.000000D+00 E=-1.326575D+00 MO Center= 5.6D-02, 2.2D-04, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262087 12 F s 296 -0.253471 11 F s 122 0.250940 5 F s 151 0.227005 6 F s 329 -0.205059 12 F s 300 -0.199987 11 F s 126 0.198624 5 F s 155 0.181963 6 F s 101 0.138326 4 C s 267 -0.126589 10 C s Vector 20 Occ=2.000000D+00 E=-1.312567D+00 MO Center= 1.8D-01, 1.7D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263369 8 F s 238 0.239343 9 F s 325 -0.221788 12 F s 6 -0.198089 1 F s 213 0.195116 8 F s 242 0.183286 9 F s 64 -0.179860 3 F s 329 -0.162840 12 F s 296 -0.153951 11 F s 10 -0.150878 1 F s Vector 21 Occ=2.000000D+00 E=-1.304837D+00 MO Center= -1.1D+00, 9.2D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.311260 3 F s 6 0.303020 1 F s 68 0.229855 3 F s 10 0.224422 1 F s 122 -0.207129 5 F s 151 -0.168988 6 F s 126 -0.151292 5 F s 238 0.135448 9 F s 35 0.126278 2 C s 155 -0.120346 6 F s Vector 22 Occ=2.000000D+00 E=-1.278716D+00 MO Center= 4.1D-01, -3.9D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.396335 16 F s 383 -0.335705 14 F s 445 0.277628 16 F s 387 -0.230296 14 F s 296 -0.180220 11 F s 325 0.149882 12 F s 437 -0.131138 16 F s 300 -0.126810 11 F s 379 0.110844 14 F s 329 0.104391 12 F s Vector 23 Occ=2.000000D+00 E=-1.274081D+00 MO Center= 1.1D+00, -3.7D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.468759 15 F s 416 0.327341 15 F s 383 -0.288930 14 F s 387 -0.207117 14 F s 441 -0.155855 16 F s 408 -0.154695 15 F s 445 -0.110125 16 F s 275 -0.109088 10 C s 407 -0.100540 15 F s 379 0.095640 14 F s Vector 24 Occ=2.000000D+00 E=-1.268325D+00 MO Center= -1.8D-01, -5.9D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.280940 6 F s 209 -0.259100 8 F s 238 0.230972 9 F s 122 -0.229459 5 F s 155 0.210711 6 F s 213 -0.192164 8 F s 242 0.174749 9 F s 126 -0.169117 5 F s 296 -0.157316 11 F s 325 0.141596 12 F s Vector 25 Occ=2.000000D+00 E=-1.264640D+00 MO Center= 2.9D-01, -4.9D-02, 1.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.303729 11 F s 325 -0.258068 12 F s 151 0.246635 6 F s 122 -0.225264 5 F s 300 0.217191 11 F s 329 -0.186025 12 F s 441 0.185541 16 F s 155 0.169704 6 F s 126 -0.161283 5 F s 445 0.131349 16 F s Vector 26 Occ=2.000000D+00 E=-1.261333D+00 MO Center= 5.0D-01, -5.0D-01, -8.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.320553 8 F s 238 -0.315953 9 F s 213 0.235449 8 F s 242 -0.231430 9 F s 325 0.206234 12 F s 296 -0.190689 11 F s 122 -0.181784 5 F s 151 0.159804 6 F s 329 0.155076 12 F s 300 -0.141336 11 F s Vector 27 Occ=2.000000D+00 E=-1.249213D+00 MO Center= -1.4D+00, 1.5D+00, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399333 3 F s 6 0.395413 1 F s 10 0.276054 1 F s 68 -0.276228 3 F s 60 0.131525 3 F s 151 0.132157 6 F s 2 -0.130410 1 F s 122 -0.126729 5 F s 155 0.097386 6 F s 126 -0.096179 5 F s Vector 28 Occ=2.000000D+00 E=-8.603808D-01 MO Center= 1.2D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.289199 7 C s 267 0.264971 10 C s 93 0.244732 4 C s 275 -0.180186 10 C s 101 -0.161640 4 C s 43 0.154138 2 C s 362 0.144597 13 C s 354 0.134896 13 C s 188 -0.124203 7 C s 35 0.121103 2 C s Vector 29 Occ=2.000000D+00 E=-8.215533D-01 MO Center= -3.0D-01, 1.3D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274981 4 C s 267 -0.254328 10 C s 35 0.241053 2 C s 354 -0.218362 13 C s 101 -0.190013 4 C s 275 0.172850 10 C s 151 -0.119344 6 F s 296 0.108389 11 F s 122 -0.104360 5 F s 155 -0.102541 6 F s Vector 30 Occ=2.000000D+00 E=-7.755650D-01 MO Center= -1.5D-01, 5.8D-02, -9.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.328918 7 C s 180 -0.293345 7 C s 35 0.253268 2 C s 354 0.248909 13 C s 362 -0.198307 13 C s 238 0.114212 9 F s 209 0.113121 8 F s 270 0.111928 10 C pz 213 0.105086 8 F s 412 -0.104327 15 F s Vector 31 Occ=2.000000D+00 E=-7.336462D-01 MO Center= 3.9D-02, -2.8D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.478801 10 C s 101 -0.344689 4 C s 362 -0.320059 13 C s 354 0.242179 13 C s 43 0.223623 2 C s 35 -0.200726 2 C s 267 -0.201583 10 C s 93 0.183126 4 C s 181 -0.123645 7 C px 412 -0.098641 15 F s Vector 32 Occ=2.000000D+00 E=-6.961300D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.462118 7 C s 101 0.420783 4 C s 275 0.350693 10 C s 93 -0.171024 4 C s 180 0.168816 7 C s 362 -0.161203 13 C s 43 -0.144982 2 C s 354 0.140524 13 C s 267 -0.138149 10 C s 35 0.127733 2 C s Vector 33 Occ=2.000000D+00 E=-6.636725D-01 MO Center= 3.9D-04, -1.0D-01, 5.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.271799 4 C s 188 -0.241448 7 C s 43 -0.182335 2 C s 275 0.182767 10 C s 270 0.132166 10 C pz 357 -0.117167 13 C pz 94 0.112648 4 C px 125 0.111808 5 F pz 35 0.110694 2 C s 93 -0.107732 4 C s Vector 34 Occ=2.000000D+00 E=-6.537851D-01 MO Center= 8.8D-01, -1.6D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.196085 13 C s 188 0.189682 7 C s 275 0.147413 10 C s 413 0.137015 15 F px 415 0.115824 15 F pz 268 -0.113174 10 C px 357 -0.111113 13 C pz 412 0.111565 15 F s 416 0.106776 15 F s 327 0.105104 12 F py Vector 35 Occ=2.000000D+00 E=-6.514095D-01 MO Center= 4.5D-01, -2.0D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.347496 7 C s 275 -0.299413 10 C s 442 0.186228 16 F px 327 -0.143689 12 F py 446 0.139571 16 F px 356 0.131810 13 C py 438 0.129519 16 F px 385 -0.128411 14 F py 445 -0.124707 16 F s 355 -0.123224 13 C px Vector 36 Occ=2.000000D+00 E=-6.405902D-01 MO Center= -3.0D-01, -4.0D-01, -4.4D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.395979 4 C s 43 -0.275738 2 C s 211 -0.160907 8 F py 125 0.132560 5 F pz 97 0.129512 4 C s 215 -0.127507 8 F py 442 -0.122356 16 F px 385 0.120341 14 F py 182 0.114302 7 C py 207 -0.111784 8 F py Vector 37 Occ=2.000000D+00 E=-6.338550D-01 MO Center= -1.9D-01, 1.8D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.317082 7 C s 275 -0.311752 10 C s 9 -0.133234 1 F pz 37 0.132941 2 C py 184 0.121827 7 C s 39 -0.120851 2 C s 95 -0.117746 4 C py 385 0.114708 14 F py 13 -0.108107 1 F pz 101 -0.096466 4 C s Vector 38 Occ=2.000000D+00 E=-6.310747D-01 MO Center= -3.3D-01, -2.2D-01, 1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191635 4 C s 96 -0.150932 4 C pz 413 0.121933 15 F px 154 0.116160 6 F pz 153 0.115505 6 F py 355 -0.109458 13 C px 415 0.108520 15 F pz 188 -0.105307 7 C s 416 0.103843 15 F s 123 -0.102768 5 F px Vector 39 Occ=2.000000D+00 E=-6.134238D-01 MO Center= -2.9D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.215412 10 C s 67 0.126914 3 F pz 124 -0.110177 5 F py 183 0.110673 7 C pz 38 -0.107815 2 C pz 43 -0.108257 2 C s 327 0.108318 12 F py 154 0.103633 6 F pz 362 -0.103078 13 C s 68 -0.101510 3 F s Vector 40 Occ=2.000000D+00 E=-6.088851D-01 MO Center= 6.9D-01, 2.4D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225456 11 F px 301 0.166138 11 F px 293 0.155474 11 F px 268 -0.154197 10 C px 101 -0.136829 4 C s 275 0.135232 10 C s 327 -0.134275 12 F py 300 0.124865 11 F s 43 0.109979 2 C s 188 -0.107691 7 C s Vector 41 Occ=2.000000D+00 E=-6.011282D-01 MO Center= -4.5D-02, -9.7D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.232672 4 C s 241 -0.183895 9 F pz 211 0.180687 8 F py 188 -0.156479 7 C s 245 -0.134813 9 F pz 9 0.133604 1 F pz 182 -0.131380 7 C py 215 0.128824 8 F py 237 -0.126915 9 F pz 207 0.124385 8 F py Vector 42 Occ=2.000000D+00 E=-5.892736D-01 MO Center= -8.4D-01, 7.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192439 2 C px 67 0.170383 3 F pz 7 0.152439 1 F px 43 -0.150402 2 C s 39 -0.135954 2 C s 71 0.135685 3 F pz 32 0.130021 2 C px 11 0.128869 1 F px 211 0.128464 8 F py 63 0.117711 3 F pz Vector 43 Occ=2.000000D+00 E=-5.873593D-01 MO Center= -1.2D+00, 6.6D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.202054 7 C s 9 -0.176009 1 F pz 38 0.165281 2 C pz 275 -0.144961 10 C s 65 0.140892 3 F px 154 0.139472 6 F pz 8 -0.136017 1 F py 13 -0.131785 1 F pz 96 -0.126955 4 C pz 5 -0.121054 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287558D-01 MO Center= 1.1D+00, -1.2D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343614 10 C s 188 -0.274902 7 C s 101 0.193590 4 C s 326 0.193897 12 F px 362 -0.177831 13 C s 330 0.170621 12 F px 298 0.159323 11 F py 415 -0.156394 15 F pz 302 0.137369 11 F py 322 0.136004 12 F px Vector 45 Occ=2.000000D+00 E=-5.224290D-01 MO Center= -1.5D-02, -4.1D-01, -2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227581 4 C s 43 -0.162951 2 C s 444 0.157954 16 F pz 299 0.155500 11 F pz 152 -0.154252 6 F px 123 -0.148352 5 F px 239 -0.148910 9 F px 448 0.143433 16 F pz 127 -0.136544 5 F px 303 0.135297 11 F pz Vector 46 Occ=2.000000D+00 E=-5.150534D-01 MO Center= 3.9D-01, -5.1D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.416852 7 C s 275 -0.291297 10 C s 443 -0.220596 16 F py 447 -0.186834 16 F py 386 0.177235 14 F pz 101 -0.166856 4 C s 384 -0.164808 14 F px 278 0.162443 10 C pz 439 -0.154099 16 F py 390 0.147320 14 F pz Vector 47 Occ=2.000000D+00 E=-5.147814D-01 MO Center= 4.3D-01, -3.0D-01, 1.4D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.299358 7 C s 101 0.274340 4 C s 444 -0.224017 16 F pz 448 -0.186634 16 F pz 414 -0.180275 15 F py 440 -0.155839 16 F pz 418 -0.152935 15 F py 328 -0.128358 12 F pz 410 -0.125777 15 F py 386 0.123070 14 F pz Vector 48 Occ=2.000000D+00 E=-5.067280D-01 MO Center= -1.9D-01, -2.4D-01, 2.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192391 14 F px 153 0.168556 6 F py 388 0.165048 14 F px 157 0.146049 6 F py 8 0.134665 1 F py 380 0.134447 14 F px 12 0.118791 1 F py 149 0.117271 6 F py 212 0.114175 8 F pz 442 0.108948 16 F px Vector 49 Occ=2.000000D+00 E=-5.015401D-01 MO Center= -1.1D-01, 3.3D-01, -3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.423851 4 C s 188 -0.423404 7 C s 328 0.233613 12 F pz 189 0.211929 7 C px 332 0.206713 12 F pz 102 0.182397 4 C px 124 -0.163224 5 F py 324 0.163419 12 F pz 8 -0.138978 1 F py 128 -0.138636 5 F py Vector 50 Occ=2.000000D+00 E=-4.926382D-01 MO Center= 1.3D-01, 5.9D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.298330 7 C s 101 -0.199568 4 C s 328 -0.155296 12 F pz 66 -0.153555 3 F py 210 0.151074 8 F px 332 -0.136915 12 F pz 70 -0.135705 3 F py 275 -0.132799 10 C s 214 0.126880 8 F px 386 -0.115486 14 F pz Vector 51 Occ=2.000000D+00 E=-4.873304D-01 MO Center= -9.6D-01, -4.0D-01, -8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.476657 10 C s 188 -0.346752 7 C s 362 -0.244471 13 C s 101 0.232811 4 C s 152 0.214821 6 F px 123 -0.191980 5 F px 156 0.181591 6 F px 153 -0.176757 6 F py 127 -0.169458 5 F px 124 0.156626 5 F py Vector 52 Occ=2.000000D+00 E=-4.853558D-01 MO Center= 7.5D-01, -5.2D-02, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.574874 4 C s 43 -0.307385 2 C s 299 -0.236781 11 F pz 239 -0.219008 9 F px 303 -0.206934 11 F pz 243 -0.191294 9 F px 295 -0.165394 11 F pz 275 -0.156871 10 C s 235 -0.153194 9 F px 444 -0.150992 16 F pz Vector 53 Occ=2.000000D+00 E=-4.801057D-01 MO Center= 1.6D-01, -1.3D-01, 6.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.358116 10 C s 188 -0.282501 7 C s 386 -0.174461 14 F pz 390 -0.160715 14 F pz 413 -0.152430 15 F px 414 -0.144522 15 F py 212 0.140736 8 F pz 216 0.130273 8 F pz 65 -0.125096 3 F px 418 -0.124334 15 F py Vector 54 Occ=2.000000D+00 E=-4.737913D-01 MO Center= 3.8D-01, -2.3D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.315345 10 C s 188 -0.227733 7 C s 210 0.212917 8 F px 214 0.182415 8 F px 362 -0.173940 13 C s 206 0.148589 8 F px 443 0.144721 16 F py 239 -0.136335 9 F px 447 0.125231 16 F py 65 -0.120063 3 F px Vector 55 Occ=2.000000D+00 E=-4.713825D-01 MO Center= -6.0D-02, 4.3D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.181407 1 F px 413 0.163418 15 F px 275 0.161422 10 C s 11 0.157829 1 F px 65 -0.144631 3 F px 417 0.137887 15 F px 299 -0.131562 11 F pz 69 -0.128969 3 F px 3 0.126633 1 F px 101 0.120250 4 C s Vector 56 Occ=2.000000D+00 E=-4.657234D-01 MO Center= -1.9D-01, -3.4D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.347619 7 C s 152 -0.168422 6 F px 101 -0.150111 4 C s 156 -0.149274 6 F px 210 0.143826 8 F px 153 -0.140415 6 F py 326 0.135933 12 F px 241 -0.131846 9 F pz 157 -0.126457 6 F py 214 0.124580 8 F px Vector 57 Occ=2.000000D+00 E=-4.636597D-01 MO Center= 6.2D-01, -2.5D-01, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.232310 11 F py 302 0.206365 11 F py 188 0.197217 7 C s 414 -0.163916 15 F py 294 0.162144 11 F py 275 -0.147727 10 C s 418 -0.144664 15 F py 125 -0.128017 5 F pz 152 0.128573 6 F px 384 -0.125640 14 F px Vector 58 Occ=2.000000D+00 E=-4.576489D-01 MO Center= 6.1D-01, -2.0D-01, 6.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.215328 4 C s 326 0.199984 12 F px 240 -0.185322 9 F py 330 0.181634 12 F px 244 -0.164232 9 F py 298 -0.161412 11 F py 302 -0.142416 11 F py 322 0.140090 12 F px 43 -0.131586 2 C s 210 -0.129973 8 F px Vector 59 Occ=2.000000D+00 E=-4.573014D-01 MO Center= 1.8D-01, 1.4D-01, -3.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.479716 10 C s 188 -0.200561 7 C s 212 -0.199082 8 F pz 240 0.191895 9 F py 362 -0.183084 13 C s 216 -0.175769 8 F pz 244 0.168936 9 F py 326 0.166239 12 F px 330 0.146849 12 F px 208 -0.139256 8 F pz Vector 60 Occ=2.000000D+00 E=-4.532172D-01 MO Center= 1.9D-01, 2.6D-02, 6.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.195489 4 C s 384 0.180841 14 F px 188 -0.176138 7 C s 414 0.166954 15 F py 388 0.161797 14 F px 443 -0.152247 16 F py 418 0.148687 15 F py 66 -0.147006 3 F py 447 -0.139408 16 F py 70 -0.128999 3 F py Vector 61 Occ=2.000000D+00 E=-4.502550D-01 MO Center= -4.0D-01, 1.3D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.261909 4 C s 188 -0.167728 7 C s 362 -0.154915 13 C s 414 0.151027 15 F py 275 0.138594 10 C s 418 0.135783 15 F py 444 -0.135974 16 F pz 384 0.126266 14 F px 65 0.124617 3 F px 212 0.125204 8 F pz Vector 62 Occ=2.000000D+00 E=-4.469708D-01 MO Center= -1.3D+00, 1.1D+00, -7.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.217670 3 F pz 8 0.204057 1 F py 71 -0.190756 3 F pz 9 -0.189343 1 F pz 12 0.182578 1 F py 13 -0.164836 1 F pz 63 -0.150695 3 F pz 4 0.143041 1 F py 66 -0.142866 3 F py 153 -0.133811 6 F py Vector 63 Occ=2.000000D+00 E=-4.302896D-01 MO Center= -2.3D-01, 1.6D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193380 10 C s 7 0.158251 1 F px 239 -0.145082 9 F px 101 -0.139300 4 C s 11 0.138533 1 F px 123 0.137993 5 F px 243 -0.135536 9 F px 444 0.127937 16 F pz 127 0.121492 5 F px 65 0.116601 3 F px Vector 64 Occ=2.000000D+00 E=-3.980899D-01 MO Center= 2.8D-01, 2.3D-01, 4.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172436 10 C pz 328 -0.160218 12 F pz 299 -0.152835 11 F pz 332 -0.152509 12 F pz 303 -0.149825 11 F pz 362 0.133299 13 C s 188 -0.128072 7 C s 357 -0.118855 13 C pz 266 0.117412 10 C pz 65 -0.114748 3 F px Vector 65 Occ=2.000000D+00 E=-3.768010D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.192068 4 C s 43 -0.164347 2 C s 181 -0.150830 7 C px 94 0.144219 4 C px 95 -0.138053 4 C py 65 0.122419 3 F px 99 -0.121061 4 C py 275 -0.120556 10 C s 7 0.118489 1 F px 239 0.116432 9 F px Vector 66 Occ=0.000000D+00 E=-1.580050D-02 MO Center= -1.3D+00, 9.2D-01, -9.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.619114 4 C s 43 -2.740083 2 C s 468 1.953018 17 H s 188 -1.825864 7 C s 275 -1.254708 10 C s 102 0.771599 4 C px 189 0.767502 7 C px 362 0.723881 13 C s 45 0.619387 2 C py 467 0.541460 17 H s Vector 67 Occ=0.000000D+00 E=-1.281628D-02 MO Center= -9.6D-02, -2.0D-01, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.015974 2 C s 362 1.877961 13 C s 188 -1.547089 7 C s 101 -1.257623 4 C s 275 -1.022977 10 C s 103 -0.683372 4 C py 278 -0.601426 10 C pz 184 0.505700 7 C s 45 -0.493378 2 C py 365 -0.467268 13 C pz Vector 68 Occ=0.000000D+00 E=-4.284072D-03 MO Center= -2.5D+00, -4.0D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.925017 17 H s 43 -2.536677 2 C s 188 -1.625984 7 C s 101 1.287037 4 C s 44 1.152030 2 C px 362 0.688706 13 C s 39 -0.562165 2 C s 190 -0.554174 7 C py 467 0.521300 17 H s 333 0.410659 12 F s Vector 69 Occ=0.000000D+00 E= 1.169605D-02 MO Center= 4.8D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.087030 10 C s 362 -3.022985 13 C s 43 -2.501830 2 C s 358 -1.498453 13 C s 276 -1.342251 10 C px 188 -1.282749 7 C s 277 -0.825780 10 C py 420 0.778819 15 F s 189 -0.705605 7 C px 468 0.604795 17 H s Vector 70 Occ=0.000000D+00 E= 3.070695D-02 MO Center= -5.2D-01, -6.0D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.742005 4 C s 43 -4.519580 2 C s 103 1.850891 4 C py 102 1.315639 4 C px 45 1.291590 2 C py 44 -1.272303 2 C px 362 -1.247482 13 C s 191 1.186049 7 C pz 275 -0.916267 10 C s 184 -0.669974 7 C s Vector 71 Occ=0.000000D+00 E= 3.686404D-02 MO Center= -9.7D-01, 7.8D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.953440 4 C s 188 -4.983362 7 C s 43 -2.213120 2 C s 362 1.823184 13 C s 45 1.578638 2 C py 103 1.307495 4 C py 190 -1.253402 7 C py 39 1.202610 2 C s 358 1.033859 13 C s 72 -0.975432 3 F s Vector 72 Occ=0.000000D+00 E= 4.070862D-02 MO Center= 6.5D-01, -9.4D-02, 9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.310906 13 C s 275 6.788519 10 C s 188 5.006164 7 C s 101 -3.582858 4 C s 365 3.113521 13 C pz 278 2.626947 10 C pz 358 1.635323 13 C s 190 1.557964 7 C py 277 -1.316770 10 C py 276 -1.254610 10 C px Vector 73 Occ=0.000000D+00 E= 5.037244D-02 MO Center= 1.7D-01, -1.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.551584 10 C s 188 -9.135906 7 C s 43 8.885458 2 C s 101 -5.227861 4 C s 362 -3.848308 13 C s 103 -3.524602 4 C py 191 -3.076818 7 C pz 276 -2.403398 10 C px 45 -2.015672 2 C py 468 -1.559516 17 H s Vector 74 Occ=0.000000D+00 E= 5.214331D-02 MO Center= -7.4D-03, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.692665 4 C s 275 -6.021586 10 C s 43 -5.215994 2 C s 362 3.352876 13 C s 103 1.910680 4 C py 277 1.580127 10 C py 276 1.481743 10 C px 363 1.483846 13 C px 468 1.368362 17 H s 190 -1.210488 7 C py Vector 75 Occ=0.000000D+00 E= 6.562345D-02 MO Center= 2.5D-01, 2.6D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.921191 10 C s 362 -4.118004 13 C s 276 -2.241306 10 C px 189 -1.591113 7 C px 102 -1.445344 4 C px 45 1.239428 2 C py 365 1.108001 13 C pz 271 -1.028127 10 C s 43 -0.886191 2 C s 46 -0.866680 2 C pz Vector 76 Occ=0.000000D+00 E= 6.857868D-02 MO Center= 6.6D-02, -5.8D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.327232 7 C s 101 -17.712842 4 C s 275 -14.228799 10 C s 43 6.908152 2 C s 102 -4.298347 4 C px 362 4.158743 13 C s 276 3.580472 10 C px 190 3.231892 7 C py 191 3.033053 7 C pz 103 -2.931156 4 C py Vector 77 Occ=0.000000D+00 E= 7.251739D-02 MO Center= -4.0D-01, -4.9D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.409194 4 C s 188 -7.317758 7 C s 275 6.510920 10 C s 362 -4.317375 13 C s 43 -3.868947 2 C s 104 2.950521 4 C pz 191 -2.623057 7 C pz 103 1.815463 4 C py 277 -1.570331 10 C py 102 1.554114 4 C px Vector 78 Occ=0.000000D+00 E= 7.635501D-02 MO Center= -4.2D-01, 3.7D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.040061 4 C s 43 -14.525357 2 C s 188 -8.039580 7 C s 103 4.175876 4 C py 45 3.276845 2 C py 468 3.042449 17 H s 275 2.704940 10 C s 190 -1.831990 7 C py 364 -1.713377 13 C py 97 -1.594809 4 C s Vector 79 Occ=0.000000D+00 E= 9.007168D-02 MO Center= 1.5D-01, -5.6D-01, -4.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.149450 2 C s 275 -1.839433 10 C s 104 1.720862 4 C pz 276 1.714861 10 C px 363 -1.590607 13 C px 102 1.369636 4 C px 190 -1.345131 7 C py 364 1.284401 13 C py 46 -1.208887 2 C pz 191 1.149201 7 C pz Vector 80 Occ=0.000000D+00 E= 9.624198D-02 MO Center= 4.6D-02, -9.9D-02, 3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.821486 2 C s 188 -3.754225 7 C s 362 3.374336 13 C s 468 -2.846863 17 H s 277 -2.751230 10 C py 101 -2.419815 4 C s 275 2.041283 10 C s 365 -1.989061 13 C pz 184 -1.886087 7 C s 45 -1.702795 2 C py Vector 81 Occ=0.000000D+00 E= 9.890601D-02 MO Center= -3.3D-01, 1.1D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.485337 10 C s 43 4.385926 2 C s 362 3.545378 13 C s 277 3.330477 10 C py 191 2.693330 7 C pz 102 2.624183 4 C px 101 -2.544328 4 C s 45 -2.478241 2 C py 189 2.049988 7 C px 104 -1.966256 4 C pz Vector 82 Occ=0.000000D+00 E= 1.035928D-01 MO Center= -5.9D-01, 3.8D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.607533 4 C s 275 -9.167381 10 C s 102 4.888458 4 C px 44 -4.726604 2 C px 468 -3.804244 17 H s 276 2.970676 10 C px 277 2.441286 10 C py 278 2.418935 10 C pz 190 1.434236 7 C py 159 -1.390789 6 F s Vector 83 Occ=0.000000D+00 E= 1.059976D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.433355 4 C s 188 -12.874960 7 C s 43 -10.658625 2 C s 468 4.794984 17 H s 102 4.256854 4 C px 189 3.859597 7 C px 275 -3.148822 10 C s 276 2.108399 10 C px 278 2.079524 10 C pz 104 -1.887370 4 C pz Vector 84 Occ=0.000000D+00 E= 1.101651D-01 MO Center= -5.0D-01, 8.3D-02, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.935738 10 C s 362 -12.141515 13 C s 188 -6.669833 7 C s 468 -4.348985 17 H s 365 3.951406 13 C pz 104 -3.069386 4 C pz 101 2.484496 4 C s 102 -2.190796 4 C px 44 -2.089880 2 C px 271 2.056858 10 C s Vector 85 Occ=0.000000D+00 E= 1.164823D-01 MO Center= -7.5D-01, 2.4D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.773676 10 C s 188 -2.786039 7 C s 103 -2.151402 4 C py 278 -2.149071 10 C pz 43 -2.109622 2 C s 362 -2.050677 13 C s 277 -1.664756 10 C py 468 1.588659 17 H s 276 -1.558929 10 C px 365 1.423148 13 C pz Vector 86 Occ=0.000000D+00 E= 1.184075D-01 MO Center= -1.1D+00, 6.6D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.738864 4 C s 43 -10.796380 2 C s 45 4.646250 2 C py 468 -4.276249 17 H s 103 3.884427 4 C py 102 -3.741819 4 C px 44 -3.427109 2 C px 362 3.325631 13 C s 46 -2.173038 2 C pz 365 -1.363390 13 C pz Vector 87 Occ=0.000000D+00 E= 1.289475D-01 MO Center= 2.6D-01, 1.0D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.998001 10 C s 188 -21.720383 7 C s 362 -21.725162 13 C s 101 19.498116 4 C s 43 -12.944871 2 C s 191 -7.033780 7 C pz 278 6.567304 10 C pz 365 4.886830 13 C pz 103 4.746091 4 C py 276 -4.759948 10 C px Vector 88 Occ=0.000000D+00 E= 1.409544D-01 MO Center= 4.9D-01, -1.1D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.270936 4 C s 188 -18.431554 7 C s 189 14.379823 7 C px 275 -7.094666 10 C s 102 7.000227 4 C px 276 -4.023118 10 C px 278 4.001918 10 C pz 43 -3.795551 2 C s 103 -3.330652 4 C py 44 -3.094633 2 C px Vector 89 Occ=0.000000D+00 E= 1.501797D-01 MO Center= -8.3D-02, -1.5D-01, -7.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.900472 7 C s 275 -40.179990 10 C s 101 -15.282176 4 C s 278 11.324494 10 C pz 102 -10.021623 4 C px 191 10.062481 7 C pz 43 -9.098203 2 C s 276 8.307024 10 C px 190 6.397365 7 C py 104 -5.388886 4 C pz Vector 90 Occ=0.000000D+00 E= 1.566511D-01 MO Center= 2.7D-01, -2.0D-03, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.271431 13 C s 43 -18.166780 2 C s 278 -12.753438 10 C pz 189 -9.710255 7 C px 275 -9.264632 10 C s 103 8.627528 4 C py 102 -8.078448 4 C px 190 -5.637117 7 C py 365 -5.563161 13 C pz 45 4.770754 2 C py Vector 91 Occ=0.000000D+00 E= 1.597769D-01 MO Center= 6.0D-01, -1.9D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.144046 4 C s 275 -36.969421 10 C s 188 -15.081096 7 C s 362 15.098411 13 C s 189 12.498811 7 C px 102 7.685939 4 C px 277 7.665198 10 C py 191 7.196927 7 C pz 43 -5.538579 2 C s 190 -5.010277 7 C py Vector 92 Occ=0.000000D+00 E= 1.649874D-01 MO Center= 3.7D-01, 8.5D-03, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.261164 2 C s 275 -15.371677 10 C s 188 13.910409 7 C s 278 11.383894 10 C pz 362 -10.777045 13 C s 189 8.750066 7 C px 103 -8.296550 4 C py 101 -8.141889 4 C s 191 6.110883 7 C pz 102 6.046499 4 C px Vector 93 Occ=0.000000D+00 E= 1.718407D-01 MO Center= -4.7D-01, -2.5D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -30.785004 7 C s 43 29.690206 2 C s 101 -19.834107 4 C s 362 13.768446 13 C s 103 -11.446540 4 C py 191 -7.161442 7 C pz 45 -6.307921 2 C py 102 4.117829 4 C px 365 -4.117430 13 C pz 278 -4.077652 10 C pz Vector 94 Occ=0.000000D+00 E= 1.815491D-01 MO Center= 2.3D-01, -2.5D-01, 6.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.213233 7 C s 101 17.021649 4 C s 362 13.526878 13 C s 43 -9.131790 2 C s 278 -6.589505 10 C pz 103 4.306147 4 C py 365 -3.349395 13 C pz 190 -3.107399 7 C py 45 1.902431 2 C py 271 -1.571794 10 C s Vector 95 Occ=0.000000D+00 E= 1.863197D-01 MO Center= -5.1D-01, 5.8D-01, -3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.765825 13 C s 43 13.496940 2 C s 189 9.307244 7 C px 102 8.643254 4 C px 188 -8.018122 7 C s 101 7.830309 4 C s 278 7.569741 10 C pz 103 -5.366385 4 C py 45 -3.937250 2 C py 191 3.823386 7 C pz Vector 96 Occ=0.000000D+00 E= 1.880710D-01 MO Center= -3.3D-02, 9.1D-04, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.213015 10 C s 362 -28.948480 13 C s 188 -27.161946 7 C s 101 25.499188 4 C s 43 -8.154205 2 C s 276 -7.608308 10 C px 365 7.195314 13 C pz 102 4.631667 4 C px 278 4.170992 10 C pz 44 -3.769808 2 C px Vector 97 Occ=0.000000D+00 E= 1.997518D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.887974 4 C s 43 -29.764862 2 C s 188 -23.396945 7 C s 362 10.189219 13 C s 103 8.747561 4 C py 275 -8.297338 10 C s 45 6.429750 2 C py 102 5.651354 4 C px 278 -4.873427 10 C pz 97 -3.614288 4 C s Vector 98 Occ=0.000000D+00 E= 2.088583D-01 MO Center= -7.4D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.093344 4 C s 188 -13.766048 7 C s 43 -12.922964 2 C s 102 5.423750 4 C px 189 5.405195 7 C px 468 4.460312 17 H s 39 -4.303560 2 C s 362 -4.252561 13 C s 467 3.267040 17 H s 184 -2.853451 7 C s Vector 99 Occ=0.000000D+00 E= 2.165599D-01 MO Center= 6.7D-01, -2.8D-01, 5.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.319372 10 C s 362 -19.676383 13 C s 188 -17.043060 7 C s 43 14.447045 2 C s 101 -8.584342 4 C s 103 -5.872724 4 C py 276 -5.149963 10 C px 278 4.399648 10 C pz 365 4.277465 13 C pz 277 -3.590212 10 C py Vector 100 Occ=0.000000D+00 E= 2.212020D-01 MO Center= -4.7D-01, 5.2D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.535898 4 C s 188 -7.429318 7 C s 275 5.491997 10 C s 362 -3.110623 13 C s 271 -2.798233 10 C s 102 2.638662 4 C px 189 2.541725 7 C px 72 -1.507082 3 F s 159 -1.493766 6 F s 39 1.344053 2 C s Vector 101 Occ=0.000000D+00 E= 2.310667D-01 MO Center= 5.2D-01, -6.1D-02, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.534304 7 C s 275 -24.951409 10 C s 101 -17.690474 4 C s 43 7.608397 2 C s 191 6.312550 7 C pz 278 4.526450 10 C pz 190 3.469851 7 C py 271 -3.406647 10 C s 277 3.300587 10 C py 362 3.249366 13 C s Vector 102 Occ=0.000000D+00 E= 2.337263D-01 MO Center= -2.8D-01, 5.4D-02, 6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.847914 4 C s 188 -20.198108 7 C s 43 -14.770077 2 C s 189 5.261790 7 C px 102 4.786851 4 C px 45 3.421288 2 C py 275 3.409617 10 C s 358 2.802837 13 C s 184 2.786307 7 C s 103 2.653883 4 C py Vector 103 Occ=0.000000D+00 E= 2.393930D-01 MO Center= -4.2D-01, -6.1D-03, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.127831 7 C s 275 11.228213 10 C s 362 -8.796969 13 C s 101 -8.481849 4 C s 97 -6.675020 4 C s 189 -5.622650 7 C px 43 -5.452233 2 C s 39 5.238504 2 C s 102 -3.606023 4 C px 365 2.433034 13 C pz Vector 104 Occ=0.000000D+00 E= 2.454536D-01 MO Center= 3.3D-01, -5.8D-02, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.484378 10 C s 362 -12.692422 13 C s 188 9.105319 7 C s 358 9.129915 13 C s 43 -4.869981 2 C s 365 3.808568 13 C pz 278 3.639428 10 C pz 276 -2.961033 10 C px 449 -2.963652 16 F s 420 -2.735543 15 F s Vector 105 Occ=0.000000D+00 E= 2.492770D-01 MO Center= -1.3D-01, 5.0D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.945947 4 C s 275 -15.337510 10 C s 43 -11.128300 2 C s 189 6.090718 7 C px 191 4.172367 7 C pz 277 3.907152 10 C py 358 -3.517135 13 C s 102 3.494116 4 C px 103 3.407344 4 C py 97 -2.850281 4 C s Vector 106 Occ=0.000000D+00 E= 2.512667D-01 MO Center= 3.5D-02, -5.3D-03, 5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.053254 10 C s 101 -10.868292 4 C s 43 9.700135 2 C s 188 -8.644258 7 C s 103 -2.750652 4 C py 276 -2.744889 10 C px 97 2.533571 4 C s 45 -2.302834 2 C py 278 -2.274086 10 C pz 358 -2.186698 13 C s Vector 107 Occ=0.000000D+00 E= 2.638519D-01 MO Center= -6.9D-02, -3.8D-01, 7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.408103 4 C s 188 -11.558122 7 C s 43 -9.964674 2 C s 358 6.483995 13 C s 184 -4.359574 7 C s 189 3.893916 7 C px 102 3.776530 4 C px 97 -2.760394 4 C s 246 2.150005 9 F s 103 2.003217 4 C py Vector 108 Occ=0.000000D+00 E= 2.708176D-01 MO Center= 5.3D-01, -4.7D-01, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.796990 4 C s 188 -17.259064 7 C s 275 15.417033 10 C s 43 -14.628266 2 C s 362 -9.925141 13 C s 184 7.072765 7 C s 189 3.657644 7 C px 102 3.545244 4 C px 103 3.547093 4 C py 217 -3.411018 8 F s Vector 109 Occ=0.000000D+00 E= 2.742746D-01 MO Center= 6.5D-01, 6.9D-01, 8.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.560989 7 C s 275 -14.471761 10 C s 101 -11.182205 4 C s 271 6.697449 10 C s 43 5.677326 2 C s 362 5.539933 13 C s 276 3.382340 10 C px 39 -3.227139 2 C s 97 -2.545892 4 C s 304 -2.465403 11 F s Vector 110 Occ=0.000000D+00 E= 2.804506D-01 MO Center= -7.3D-02, -5.0D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.181796 10 C s 362 -17.223989 13 C s 101 -16.130876 4 C s 189 -5.858650 7 C px 191 -5.087545 7 C pz 365 5.019089 13 C pz 43 4.520387 2 C s 276 -4.512439 10 C px 277 -4.116879 10 C py 358 3.741021 13 C s Vector 111 Occ=0.000000D+00 E= 2.923882D-01 MO Center= 4.4D-02, 3.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -23.012546 7 C s 101 22.064241 4 C s 275 -10.356381 10 C s 189 8.512836 7 C px 39 -8.206925 2 C s 102 6.826487 4 C px 468 4.899071 17 H s 271 -4.813455 10 C s 44 4.366893 2 C px 304 3.525068 11 F s Vector 112 Occ=0.000000D+00 E= 3.025412D-01 MO Center= -4.3D-01, -3.2D-01, -9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.382656 7 C s 275 -16.557041 10 C s 101 -14.655178 4 C s 191 5.576008 7 C pz 102 -4.576477 4 C px 278 4.546769 10 C pz 276 4.178512 10 C px 190 3.728251 7 C py 362 -3.422421 13 C s 97 3.230154 4 C s Vector 113 Occ=0.000000D+00 E= 3.097515D-01 MO Center= 1.6D-01, -3.9D-01, 5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.580144 7 C s 275 -18.088508 10 C s 101 14.257931 4 C s 43 -9.303043 2 C s 191 6.620303 7 C pz 97 6.148750 4 C s 278 5.004471 10 C pz 362 -4.416185 13 C s 103 3.789597 4 C py 271 3.635584 10 C s Vector 114 Occ=0.000000D+00 E= 3.139901D-01 MO Center= 4.4D-02, -4.1D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.550498 7 C s 275 -10.127504 10 C s 191 3.346806 7 C pz 184 3.154465 7 C s 43 -3.008114 2 C s 190 2.953618 7 C py 358 -2.692266 13 C s 276 2.409956 10 C px 246 -2.199401 9 F s 103 2.158755 4 C py Vector 115 Occ=0.000000D+00 E= 3.174203D-01 MO Center= 2.9D-01, 3.7D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.194882 10 C s 101 -5.014099 4 C s 184 3.277904 7 C s 276 -3.249014 10 C px 39 -2.852892 2 C s 358 2.822896 13 C s 362 -2.351502 13 C s 102 -2.252258 4 C px 104 -2.239362 4 C pz 72 1.962564 3 F s Vector 116 Occ=0.000000D+00 E= 3.213910D-01 MO Center= 8.0D-01, 2.7D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.097383 10 C s 101 -8.495074 4 C s 188 4.458589 7 C s 362 -4.235928 13 C s 276 -3.881062 10 C px 184 -3.369777 7 C s 189 -3.154159 7 C px 391 -2.686124 14 F s 271 2.362555 10 C s 333 -2.228733 12 F s Vector 117 Occ=0.000000D+00 E= 3.271548D-01 MO Center= 5.3D-01, 3.3D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.822484 10 C s 358 -3.265711 13 C s 44 2.792898 2 C px 468 2.110810 17 H s 39 -1.997277 2 C s 184 -1.908381 7 C s 97 1.725023 4 C s 188 -1.726414 7 C s 190 -1.731862 7 C py 103 1.713844 4 C py Vector 118 Occ=0.000000D+00 E= 3.302936D-01 MO Center= 3.0D-01, -4.7D-01, 8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.179020 4 C s 188 4.548190 7 C s 362 -4.087970 13 C s 43 -3.867481 2 C s 275 -3.002604 10 C s 278 3.003335 10 C pz 102 2.499454 4 C px 358 1.690613 13 C s 39 -1.672690 2 C s 97 -1.608081 4 C s Vector 119 Occ=0.000000D+00 E= 3.349822D-01 MO Center= 4.8D-01, 1.9D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.137542 4 C s 362 -9.143710 13 C s 278 6.791495 10 C pz 102 3.936898 4 C px 43 -3.469715 2 C s 189 3.386964 7 C px 97 3.316526 4 C s 271 -2.464843 10 C s 159 -2.334990 6 F s 190 2.336024 7 C py Vector 120 Occ=0.000000D+00 E= 3.399596D-01 MO Center= -2.4D-01, -1.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.202065 10 C s 362 -14.030490 13 C s 188 5.649308 7 C s 101 -5.588721 4 C s 102 -3.973068 4 C px 278 3.477684 10 C pz 277 -3.250065 10 C py 365 2.842799 13 C pz 276 -2.379349 10 C px 304 -2.300416 11 F s Vector 121 Occ=0.000000D+00 E= 3.517378D-01 MO Center= -6.1D-01, -5.1D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.844733 2 C s 101 -10.927643 4 C s 275 -4.691051 10 C s 103 -3.604792 4 C py 102 3.361645 4 C px 188 3.104969 7 C s 39 2.847979 2 C s 45 -2.475680 2 C py 104 2.236610 4 C pz 276 1.922606 10 C px Vector 122 Occ=0.000000D+00 E= 3.540603D-01 MO Center= -1.7D-01, 4.9D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.400832 13 C s 97 3.305653 4 C s 278 -2.517898 10 C pz 44 -2.502775 2 C px 14 2.459837 1 F s 468 -2.024106 17 H s 104 -1.765698 4 C pz 191 1.621961 7 C pz 101 -1.550561 4 C s 449 -1.462258 16 F s Vector 123 Occ=0.000000D+00 E= 3.555889D-01 MO Center= -3.2D-01, 7.2D-01, -7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.568699 2 C s 101 -3.380189 4 C s 271 3.301667 10 C s 102 -3.111777 4 C px 72 -2.128921 3 F s 217 1.887503 8 F s 190 1.867899 7 C py 191 -1.703781 7 C pz 275 -1.622139 10 C s 188 1.602608 7 C s Vector 124 Occ=0.000000D+00 E= 3.623081D-01 MO Center= 6.1D-02, -4.3D-01, -7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.423242 7 C pz 189 4.331528 7 C px 43 3.768429 2 C s 101 -3.356792 4 C s 104 -2.448124 4 C pz 130 2.234089 5 F s 103 -2.125195 4 C py 333 -2.059447 12 F s 362 -1.947686 13 C s 276 -1.687321 10 C px Vector 125 Occ=0.000000D+00 E= 3.671651D-01 MO Center= -1.5D-02, -5.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.163913 10 C s 101 6.574531 4 C s 188 -6.401298 7 C s 43 -4.036693 2 C s 190 -3.751453 7 C py 102 -3.576006 4 C px 278 3.512249 10 C pz 362 -3.492455 13 C s 103 2.805794 4 C py 39 2.613212 2 C s Vector 126 Occ=0.000000D+00 E= 3.723728D-01 MO Center= 5.6D-02, 5.9D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.074696 4 C s 43 9.929446 2 C s 97 -5.054092 4 C s 103 -4.893894 4 C py 277 -4.673477 10 C py 39 4.544087 2 C s 278 -3.616130 10 C pz 364 3.193660 13 C py 190 2.883255 7 C py 358 -2.521065 13 C s Vector 127 Occ=0.000000D+00 E= 3.737300D-01 MO Center= -1.1D+00, 6.8D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.626738 2 C s 362 -8.989130 13 C s 275 5.511707 10 C s 468 -4.596149 17 H s 97 3.010886 4 C s 365 2.623101 13 C pz 184 -2.422593 7 C s 358 2.320246 13 C s 14 -2.233448 1 F s 44 -2.206353 2 C px Vector 128 Occ=0.000000D+00 E= 3.842058D-01 MO Center= -5.8D-02, 1.6D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.192303 10 C s 362 -7.511727 13 C s 43 -5.869128 2 C s 276 -5.884103 10 C px 104 5.647414 4 C pz 101 5.182665 4 C s 184 -4.363639 7 C s 188 -3.958325 7 C s 191 -3.604128 7 C pz 271 2.859583 10 C s Vector 129 Occ=0.000000D+00 E= 3.871930D-01 MO Center= -5.8D-02, 1.9D-01, 7.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.932667 2 C s 189 6.260492 7 C px 101 -5.976068 4 C s 278 5.003120 10 C pz 362 -4.643853 13 C s 103 -4.561912 4 C py 104 -4.478480 4 C pz 188 4.172344 7 C s 39 4.146172 2 C s 190 3.424056 7 C py Vector 130 Occ=0.000000D+00 E= 3.932416D-01 MO Center= -4.4D-01, 4.7D-01, -5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.996578 4 C s 43 -19.811214 2 C s 275 -9.059721 10 C s 362 -4.542773 13 C s 188 3.613391 7 C s 189 3.570345 7 C px 420 3.572411 15 F s 271 3.357152 10 C s 45 3.271252 2 C py 39 3.241923 2 C s Vector 131 Occ=0.000000D+00 E= 4.056559D-01 MO Center= 1.3D-01, -4.3D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.462698 7 C s 43 -17.288067 2 C s 189 -10.724943 7 C px 362 -9.962932 13 C s 101 -8.240672 4 C s 103 8.086857 4 C py 102 -7.412489 4 C px 365 3.386493 13 C pz 191 3.364706 7 C pz 97 3.285465 4 C s Vector 132 Occ=0.000000D+00 E= 4.081523D-01 MO Center= 6.3D-03, -3.6D-02, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.043916 7 C s 275 -22.847123 10 C s 278 12.117668 10 C pz 190 8.400490 7 C py 189 7.744964 7 C px 191 7.007715 7 C pz 362 -5.832284 13 C s 104 -4.095602 4 C pz 103 -3.397272 4 C py 246 -3.013051 9 F s Vector 133 Occ=0.000000D+00 E= 4.141640D-01 MO Center= -2.0D-02, 2.2D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.303514 7 C s 275 -30.772523 10 C s 101 -18.080661 4 C s 43 14.283522 2 C s 362 12.205635 13 C s 191 7.454955 7 C pz 276 4.291026 10 C px 72 -3.785524 3 F s 271 -3.332818 10 C s 277 3.246762 10 C py Vector 134 Occ=0.000000D+00 E= 4.169962D-01 MO Center= 2.2D-01, 1.4D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.839096 4 C s 188 -33.444660 7 C s 43 -16.784558 2 C s 362 11.800562 13 C s 275 -10.657215 10 C s 189 9.013012 7 C px 102 6.973202 4 C px 103 5.883102 4 C py 278 -5.689863 10 C pz 277 4.582808 10 C py Vector 135 Occ=0.000000D+00 E= 4.235807D-01 MO Center= 3.0D-01, -4.7D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.397739 7 C s 101 -21.948011 4 C s 275 -10.791275 10 C s 43 8.964948 2 C s 271 6.467742 10 C s 190 5.735322 7 C py 103 -4.894282 4 C py 304 -4.246334 11 F s 184 -3.814566 7 C s 189 -3.191612 7 C px Vector 136 Occ=0.000000D+00 E= 4.284379D-01 MO Center= 3.8D-01, -1.3D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.142947 7 C s 101 -24.484902 4 C s 275 -21.984415 10 C s 276 5.778691 10 C px 43 5.531132 2 C s 278 5.363402 10 C pz 102 -5.140986 4 C px 358 -4.509004 13 C s 97 4.267185 4 C s 449 4.013895 16 F s Vector 137 Occ=0.000000D+00 E= 4.417234D-01 MO Center= 3.4D-01, -1.2D-01, 5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 53.060967 10 C s 188 -43.464019 7 C s 362 -33.437110 13 C s 43 19.519385 2 C s 102 9.691700 4 C px 103 -9.357403 4 C py 276 -8.739536 10 C px 365 7.379121 13 C pz 189 7.143048 7 C px 278 6.600117 10 C pz Vector 138 Occ=0.000000D+00 E= 4.431252D-01 MO Center= -4.0D-01, -6.0D-01, -5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.494203 4 C s 188 -30.910685 7 C s 362 -13.112350 13 C s 189 8.853334 7 C px 102 8.347588 4 C px 275 7.908747 10 C s 184 6.783664 7 C s 97 -5.968521 4 C s 278 4.482915 10 C pz 365 3.596818 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524228D-01 MO Center= 2.2D-01, 8.8D-02, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.102987 10 C s 188 -25.401851 7 C s 362 -22.842125 13 C s 43 12.110697 2 C s 101 -11.553036 4 C s 191 -7.358839 7 C pz 276 -5.884369 10 C px 365 5.142041 13 C pz 277 -4.910932 10 C py 103 -4.263171 4 C py Vector 140 Occ=0.000000D+00 E= 4.611808D-01 MO Center= 4.6D-01, 1.2D-01, 7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 57.221767 10 C s 188 -36.231263 7 C s 43 -14.270789 2 C s 191 -12.310743 7 C pz 189 -10.483105 7 C px 278 -8.534814 10 C pz 276 -8.183664 10 C px 362 -6.317734 13 C s 277 -6.032449 10 C py 102 -5.002440 4 C px Vector 141 Occ=0.000000D+00 E= 4.664049D-01 MO Center= -7.0D-02, -1.0D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.619923 10 C s 101 24.032875 4 C s 188 -22.598181 7 C s 362 -17.767472 13 C s 43 -10.079758 2 C s 184 -9.927286 7 C s 276 -5.764438 10 C px 102 4.345163 4 C px 333 -4.305667 12 F s 365 4.103301 13 C pz Vector 142 Occ=0.000000D+00 E= 4.807386D-01 MO Center= -2.4D-01, -1.7D-01, -9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.936532 7 C s 101 -23.650746 4 C s 275 12.075376 10 C s 97 -11.164428 4 C s 184 10.642706 7 C s 362 -8.174947 13 C s 102 -7.299724 4 C px 189 -6.616886 7 C px 246 -6.474298 9 F s 159 4.953365 6 F s Vector 143 Occ=0.000000D+00 E= 4.876924D-01 MO Center= 5.7D-01, -1.3D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.057510 4 C s 188 -23.697262 7 C s 362 22.714780 13 C s 275 -18.560867 10 C s 43 -11.331231 2 C s 278 -9.088073 10 C pz 184 -7.232741 7 C s 190 -5.896769 7 C py 97 5.495674 4 C s 217 5.218661 8 F s Vector 144 Occ=0.000000D+00 E= 5.006025D-01 MO Center= -3.1D-01, 1.7D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.467963 4 C s 43 -34.727283 2 C s 362 -17.801153 13 C s 275 17.464933 10 C s 103 9.657008 4 C py 184 -9.024367 7 C s 39 -8.760055 2 C s 45 6.848513 2 C py 188 -5.561549 7 C s 130 -5.422454 5 F s Vector 145 Occ=0.000000D+00 E= 5.068591D-01 MO Center= -3.5D-01, 3.6D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.210462 10 C s 101 18.700879 4 C s 188 -18.289061 7 C s 362 -14.708909 13 C s 97 9.136571 4 C s 43 -7.690419 2 C s 333 -6.916651 12 F s 130 -5.984642 5 F s 276 -5.561233 10 C px 277 -4.534334 10 C py Vector 146 Occ=0.000000D+00 E= 5.213700D-01 MO Center= 3.5D-01, -1.0D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 48.690332 7 C s 362 -19.318235 13 C s 101 -16.732626 4 C s 271 -16.642589 10 C s 278 7.207591 10 C pz 217 -6.840404 8 F s 189 -6.512713 7 C px 97 -6.398646 4 C s 190 6.314464 7 C py 102 -6.233882 4 C px Vector 147 Occ=0.000000D+00 E= 5.296506D-01 MO Center= 1.3D-01, 3.4D-02, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.160377 4 C s 271 16.005312 10 C s 184 -10.046481 7 C s 275 -8.403106 10 C s 43 -8.276240 2 C s 39 -6.010147 2 C s 358 -5.866264 13 C s 103 4.680233 4 C py 333 -4.617082 12 F s 130 -4.101509 5 F s Vector 148 Occ=0.000000D+00 E= 5.500717D-01 MO Center= -1.1D+00, 2.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 54.469390 4 C s 43 -34.152484 2 C s 275 -18.289991 10 C s 358 12.379256 13 C s 39 -10.170191 2 C s 103 9.566967 4 C py 45 6.512295 2 C py 189 6.129749 7 C px 188 -5.725835 7 C s 184 5.449631 7 C s Vector 149 Occ=0.000000D+00 E= 5.632165D-01 MO Center= -7.3D-01, 5.0D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.882141 7 C s 358 -8.922056 13 C s 101 8.357684 4 C s 97 7.264644 4 C s 274 6.355840 10 C pz 43 -5.296339 2 C s 39 -4.989630 2 C s 42 3.802014 2 C pz 14 -2.964835 1 F s 361 2.960140 13 C pz Vector 150 Occ=0.000000D+00 E= 5.694233D-01 MO Center= -7.2D-01, 5.0D-01, -3.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.686025 10 C s 188 -11.668490 7 C s 358 -10.282930 13 C s 362 -9.638060 13 C s 97 5.659678 4 C s 101 5.183136 4 C s 449 4.338326 16 F s 39 3.978529 2 C s 467 3.662663 17 H s 40 3.381060 2 C px Vector 151 Occ=0.000000D+00 E= 5.896577D-01 MO Center= -1.2D+00, 1.5D-01, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.193625 4 C s 43 -12.452578 2 C s 39 8.294890 2 C s 97 -6.203293 4 C s 358 -5.022728 13 C s 188 -4.769935 7 C s 98 3.857077 4 C px 14 -3.605189 1 F s 275 -3.621927 10 C s 102 3.459368 4 C px Vector 152 Occ=0.000000D+00 E= 6.124799D-01 MO Center= -9.8D-01, 6.4D-01, -8.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.418806 7 C s 184 -16.141881 7 C s 362 -10.106314 13 C s 275 9.076801 10 C s 39 -8.494549 2 C s 43 -7.182319 2 C s 271 6.047534 10 C s 98 5.595787 4 C px 101 -5.320501 4 C s 41 -4.916496 2 C py Vector 153 Occ=0.000000D+00 E= 6.271612D-01 MO Center= -7.8D-03, -1.8D-01, 4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.191395 4 C s 271 -10.456730 10 C s 358 -10.119848 13 C s 275 -9.117049 10 C s 43 7.603616 2 C s 391 5.287961 14 F s 39 4.876642 2 C s 93 -4.675248 4 C s 189 4.404318 7 C px 185 3.925199 7 C px Vector 154 Occ=0.000000D+00 E= 6.309473D-01 MO Center= -4.1D-01, 2.9D-01, 3.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.622095 7 C s 271 -14.821663 10 C s 275 -13.881795 10 C s 184 13.256009 7 C s 97 -10.741494 4 C s 101 -6.982086 4 C s 449 5.070446 16 F s 14 4.411436 1 F s 361 -4.137871 13 C pz 358 -4.056901 13 C s Vector 155 Occ=0.000000D+00 E= 6.410581D-01 MO Center= 2.9D-01, -4.9D-01, 1.0D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 18.957566 13 C s 39 8.537452 2 C s 101 -6.385271 4 C s 354 -5.298493 13 C s 420 -4.918564 15 F s 97 4.265775 4 C s 275 4.271371 10 C s 99 -4.134748 4 C py 43 3.899152 2 C s 449 -3.124212 16 F s Vector 156 Occ=0.000000D+00 E= 6.485118D-01 MO Center= 4.0D-01, -3.4D-02, 1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.550822 13 C s 101 -11.507908 4 C s 97 11.219090 4 C s 275 10.139266 10 C s 184 -9.779219 7 C s 274 -6.437651 10 C pz 271 -6.237246 10 C s 362 -5.852805 13 C s 185 -5.614962 7 C px 188 5.379576 7 C s Vector 157 Occ=0.000000D+00 E= 6.576309D-01 MO Center= 3.8D-02, -3.7D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.024180 7 C s 188 7.627897 7 C s 189 -4.208496 7 C px 275 4.059330 10 C s 130 -3.990815 5 F s 362 -3.933608 13 C s 358 3.870500 13 C s 72 3.742204 3 F s 246 -3.714647 9 F s 180 -3.662930 7 C s Vector 158 Occ=0.000000D+00 E= 6.717874D-01 MO Center= 3.6D-01, -2.5D-01, -1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.077574 7 C s 188 -14.224534 7 C s 275 13.541794 10 C s 101 13.326388 4 C s 358 11.022665 13 C s 271 -10.058649 10 C s 43 -8.070887 2 C s 39 -6.888777 2 C s 362 -6.405118 13 C s 246 -5.877336 9 F s Vector 159 Occ=0.000000D+00 E= 6.762191D-01 MO Center= -2.8D-01, 4.2D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.038966 10 C s 39 14.341828 2 C s 97 -10.382342 4 C s 101 -8.768131 4 C s 14 -5.814146 1 F s 159 4.866682 6 F s 275 4.746585 10 C s 43 4.555851 2 C s 267 -4.372576 10 C s 304 -4.356495 11 F s Vector 160 Occ=0.000000D+00 E= 6.886776D-01 MO Center= -2.5D-01, 4.2D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.760058 2 C s 101 14.893497 4 C s 358 14.369284 13 C s 275 14.130607 10 C s 362 -8.988859 13 C s 184 8.396518 7 C s 271 -7.770711 10 C s 43 -7.427989 2 C s 97 -7.155074 4 C s 72 -6.826965 3 F s Vector 161 Occ=0.000000D+00 E= 6.968593D-01 MO Center= 1.8D-01, -2.4D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.850824 7 C s 97 21.744470 4 C s 271 20.882768 10 C s 184 -11.392346 7 C s 362 -9.302515 13 C s 101 -8.989127 4 C s 358 -8.355246 13 C s 304 -8.277407 11 F s 333 -7.928676 12 F s 39 -7.561072 2 C s Vector 162 Occ=0.000000D+00 E= 7.129712D-01 MO Center= -1.6D-01, 1.2D-01, 1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.190533 4 C s 358 -18.737817 13 C s 43 -11.973879 2 C s 271 11.493097 10 C s 275 -10.833537 10 C s 97 5.964813 4 C s 159 -5.914575 6 F s 420 5.514407 15 F s 103 5.144275 4 C py 354 4.450117 13 C s Vector 163 Occ=0.000000D+00 E= 7.295539D-01 MO Center= 2.8D-01, -1.2D-01, -1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.274595 10 C s 97 14.942911 4 C s 271 -14.488733 10 C s 362 -9.947795 13 C s 188 -9.196530 7 C s 39 -7.073663 2 C s 333 5.903606 12 F s 184 4.557931 7 C s 217 -4.340309 8 F s 130 -3.953179 5 F s Vector 164 Occ=0.000000D+00 E= 7.524693D-01 MO Center= 4.1D-01, -2.0D-01, 7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.445430 7 C s 275 -22.178663 10 C s 101 -13.157476 4 C s 39 11.007042 2 C s 43 7.810489 2 C s 184 -7.774428 7 C s 271 -6.324251 10 C s 97 6.023036 4 C s 360 5.558036 13 C py 391 5.151866 14 F s Vector 165 Occ=0.000000D+00 E= 7.693523D-01 MO Center= -1.8D-01, -1.7D-01, 2.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.736578 7 C s 39 -15.991286 2 C s 101 15.507166 4 C s 275 13.973717 10 C s 188 -13.137804 7 C s 358 -12.035752 13 C s 43 -7.889103 2 C s 362 -5.781341 13 C s 217 -5.439316 8 F s 180 -5.300154 7 C s Vector 166 Occ=0.000000D+00 E= 7.848171D-01 MO Center= -1.0D+00, 6.6D-01, -6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.753656 13 C s 39 -12.309841 2 C s 275 -9.502620 10 C s 188 8.758111 7 C s 184 7.664239 7 C s 271 -7.213542 10 C s 14 6.254275 1 F s 97 5.103324 4 C s 362 4.966730 13 C s 130 -4.077698 5 F s Vector 167 Occ=0.000000D+00 E= 7.977910D-01 MO Center= -2.3D-01, 1.0D-01, -7.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.027892 4 C s 271 -23.375978 10 C s 358 20.871743 13 C s 39 -19.734122 2 C s 275 7.120698 10 C s 93 -5.578148 4 C s 267 5.097663 10 C s 99 4.702911 4 C py 184 -4.674222 7 C s 185 4.222951 7 C px Vector 168 Occ=0.000000D+00 E= 8.079897D-01 MO Center= 5.8D-01, 4.3D-02, 5.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.379510 2 C s 275 5.376808 10 C s 449 4.379827 16 F s 14 -4.351285 1 F s 35 -3.851706 2 C s 362 -3.854752 13 C s 186 -3.813072 7 C py 359 3.802441 13 C px 358 -3.742230 13 C s 271 3.596116 10 C s Vector 169 Occ=0.000000D+00 E= 8.223988D-01 MO Center= -1.3D-01, -3.7D-01, -7.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.713953 7 C s 271 -16.093747 10 C s 97 -11.596812 4 C s 101 -10.690564 4 C s 43 9.089038 2 C s 39 -6.437836 2 C s 180 -5.766717 7 C s 187 5.296881 7 C pz 159 4.802250 6 F s 188 -4.479863 7 C s Vector 170 Occ=0.000000D+00 E= 8.903473D-01 MO Center= -3.3D-01, 1.3D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.881852 4 C s 275 -5.815224 10 C s 188 -4.521554 7 C s 185 -3.848212 7 C px 130 -3.482111 5 F s 189 3.260514 7 C px 102 2.981563 4 C px 98 -2.893203 4 C px 333 2.886110 12 F s 100 2.578040 4 C pz Vector 171 Occ=0.000000D+00 E= 9.189182D-01 MO Center= -2.9D-01, 1.2D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -12.241441 10 C s 97 11.201701 4 C s 186 7.609541 7 C py 39 -6.015780 2 C s 100 5.667814 4 C pz 358 5.291693 13 C s 246 -4.788406 9 F s 130 -4.717000 5 F s 273 -4.570538 10 C py 217 4.105856 8 F s Vector 172 Occ=0.000000D+00 E= 9.736869D-01 MO Center= -6.6D-01, 3.5D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.368570 2 C s 271 7.986293 10 C s 40 4.672791 2 C px 101 3.831263 4 C s 333 -3.765947 12 F s 275 3.745507 10 C s 184 -3.392446 7 C s 98 -3.327266 4 C px 273 3.208625 10 C py 358 -3.056237 13 C s Vector 173 Occ=0.000000D+00 E= 9.818609D-01 MO Center= -5.0D-01, 2.4D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.005767 10 C s 358 5.850546 13 C s 188 -5.409756 7 C s 362 -4.137258 13 C s 271 -4.009344 10 C s 100 3.104675 4 C pz 304 3.016657 11 F s 187 -2.768625 7 C pz 360 -2.387757 13 C py 101 2.133455 4 C s Vector 174 Occ=0.000000D+00 E= 9.960645D-01 MO Center= -7.8D-01, 2.8D-01, -6.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.459712 10 C s 362 -5.271703 13 C s 188 -4.511346 7 C s 101 4.243478 4 C s 100 3.995941 4 C pz 159 3.699840 6 F s 186 -3.537055 7 C py 187 -2.262781 7 C pz 42 -2.202140 2 C pz 97 2.123719 4 C s Vector 175 Occ=0.000000D+00 E= 1.024178D+00 MO Center= -1.5D-01, -3.3D-02, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.894211 4 C s 39 8.826752 2 C s 358 -7.795260 13 C s 362 -5.756576 13 C s 188 4.866586 7 C s 275 4.735179 10 C s 271 4.620671 10 C s 184 4.492325 7 C s 99 -3.955004 4 C py 272 -3.846953 10 C px Vector 176 Occ=0.000000D+00 E= 1.028982D+00 MO Center= -1.3D-01, 1.9D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.608464 7 C s 184 6.015808 7 C s 101 -5.585476 4 C s 272 5.292813 10 C px 362 -4.134935 13 C s 185 -3.548462 7 C px 189 -3.232674 7 C px 304 -2.871504 11 F s 359 -2.518748 13 C px 42 2.500235 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059838D+00 MO Center= 3.1D-02, -2.1D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.221065 2 C s 101 -6.519330 4 C s 185 -4.730174 7 C px 360 3.853266 13 C py 186 -3.760855 7 C py 97 -3.550973 4 C s 246 3.566483 9 F s 274 -3.470294 10 C pz 420 -3.358587 15 F s 98 -2.955806 4 C px Vector 178 Occ=0.000000D+00 E= 1.080304D+00 MO Center= -8.0D-01, 3.8D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.192629 4 C s 188 -11.221823 7 C s 184 -6.749187 7 C s 97 5.119295 4 C s 43 -4.633085 2 C s 100 4.451802 4 C pz 39 -4.089032 2 C s 273 4.020078 10 C py 362 3.386762 13 C s 42 -3.228790 2 C pz Vector 179 Occ=0.000000D+00 E= 1.112931D+00 MO Center= -5.1D-01, 1.0D-01, -5.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.009544 7 C s 271 -8.213127 10 C s 275 -6.268177 10 C s 358 4.681187 13 C s 188 4.587198 7 C s 359 -3.748212 13 C px 449 -3.735917 16 F s 272 3.675225 10 C px 100 3.364985 4 C pz 97 -2.933498 4 C s Vector 180 Occ=0.000000D+00 E= 1.134689D+00 MO Center= 5.4D-02, 7.1D-02, 8.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.775089 4 C s 97 8.689205 4 C s 275 -8.674007 10 C s 271 -6.878817 10 C s 39 -5.776698 2 C s 43 -5.744141 2 C s 186 -4.556493 7 C py 99 4.295058 4 C py 217 -3.561449 8 F s 360 3.322996 13 C py Vector 181 Occ=0.000000D+00 E= 1.146353D+00 MO Center= -5.5D-01, 1.4D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.328552 7 C pz 275 -3.882221 10 C s 42 -3.539126 2 C pz 72 -3.024422 3 F s 246 3.024291 9 F s 101 2.611143 4 C s 362 2.575836 13 C s 360 -2.505561 13 C py 188 -2.481931 7 C s 39 2.123792 2 C s Vector 182 Occ=0.000000D+00 E= 1.178846D+00 MO Center= -7.9D-01, 3.7D-01, -3.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.119444 7 C s 271 -7.647745 10 C s 358 4.846108 13 C s 14 3.656448 1 F s 272 3.423213 10 C px 361 -3.144349 13 C pz 275 -2.969318 10 C s 42 -2.852463 2 C pz 184 2.777653 7 C s 185 -2.324203 7 C px Vector 183 Occ=0.000000D+00 E= 1.189950D+00 MO Center= -4.4D-01, 2.5D-01, 6.8D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.258678 4 C s 271 10.303500 10 C s 188 -9.719410 7 C s 184 -7.530550 7 C s 358 -5.837936 13 C s 361 4.346075 13 C pz 43 -4.028418 2 C s 275 4.019242 10 C s 97 3.593765 4 C s 42 -3.529178 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205606D+00 MO Center= -3.7D-01, 1.7D-01, -4.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.546406 7 C s 271 -5.494157 10 C s 97 -4.585588 4 C s 188 4.188840 7 C s 39 4.158925 2 C s 41 -3.431264 2 C py 358 3.259766 13 C s 187 2.907684 7 C pz 99 -2.239000 4 C py 362 -2.176006 13 C s Vector 185 Occ=0.000000D+00 E= 1.217441D+00 MO Center= -5.8D-01, 3.1D-01, -1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.383231 2 C py 271 -5.306462 10 C s 39 -4.442210 2 C s 98 -4.209269 4 C px 184 3.596457 7 C s 99 2.396663 4 C py 10 -2.314416 1 F s 186 2.289514 7 C py 275 2.288532 10 C s 359 2.250146 13 C px Vector 186 Occ=0.000000D+00 E= 1.245414D+00 MO Center= -3.3D-02, -1.2D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.126682 13 C s 271 -6.216683 10 C s 39 5.723844 2 C s 361 -5.321013 13 C pz 274 -4.371336 10 C pz 43 3.771979 2 C s 184 3.482482 7 C s 101 -3.237671 4 C s 99 -2.779941 4 C py 372 -2.688782 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255705D+00 MO Center= 2.8D-01, 1.0D-01, 3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.561320 13 C s 449 -3.081198 16 F s 98 2.923506 4 C px 39 2.426534 2 C s 275 2.238291 10 C s 101 -2.215968 4 C s 271 -2.147352 10 C s 359 -2.142273 13 C px 185 2.001808 7 C px 180 -1.938852 7 C s Vector 188 Occ=0.000000D+00 E= 1.259010D+00 MO Center= 3.7D-03, 6.3D-02, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.461219 4 C s 184 -4.867806 7 C s 188 4.856265 7 C s 39 -3.548514 2 C s 101 -3.363437 4 C s 333 -3.024608 12 F s 14 2.885783 1 F s 273 2.809161 10 C py 391 2.505396 14 F s 180 2.324685 7 C s Vector 189 Occ=0.000000D+00 E= 1.263937D+00 MO Center= 8.9D-02, 2.5D-01, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.217508 7 C s 271 -12.883674 10 C s 97 -8.456329 4 C s 101 4.685151 4 C s 267 4.649525 10 C s 180 -3.754341 7 C s 288 3.591043 10 C dyy 43 -3.176057 2 C s 285 3.051882 10 C dxx 290 3.055541 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286322D+00 MO Center= -1.1D-01, -1.6D-01, -5.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.747422 7 C s 188 -3.567598 7 C s 43 3.450765 2 C s 14 2.988049 1 F s 97 2.649524 4 C s 39 -2.609863 2 C s 159 -2.404728 6 F s 72 -2.142654 3 F s 180 2.127393 7 C s 242 -2.130549 9 F s Vector 191 Occ=0.000000D+00 E= 1.295551D+00 MO Center= 1.6D-01, -1.5D-01, -2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.144920 10 C s 101 4.906942 4 C s 97 -4.017380 4 C s 362 -3.581875 13 C s 188 -3.544369 7 C s 272 -2.495420 10 C px 304 2.356845 11 F s 72 -2.281018 3 F s 100 -1.787426 4 C pz 159 -1.757058 6 F s Vector 192 Occ=0.000000D+00 E= 1.299246D+00 MO Center= 5.5D-01, 1.1D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.566570 10 C s 43 -6.358140 2 C s 101 5.767552 4 C s 362 -5.257461 13 C s 420 3.095252 15 F s 184 -2.549306 7 C s 103 2.417059 4 C py 273 -2.145620 10 C py 186 -2.041772 7 C py 333 1.974407 12 F s Vector 193 Occ=0.000000D+00 E= 1.310643D+00 MO Center= 1.3D-01, -3.2D-01, 8.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.247966 7 C s 101 3.085512 4 C s 271 2.800470 10 C s 97 2.656610 4 C s 391 2.519238 14 F s 43 -2.402371 2 C s 449 -2.339576 16 F s 72 2.308219 3 F s 387 -1.786229 14 F s 98 -1.705791 4 C px Vector 194 Occ=0.000000D+00 E= 1.315282D+00 MO Center= 3.5D-01, -7.0D-01, 6.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.138025 10 C s 362 -7.407840 13 C s 358 4.086392 13 C s 43 -3.895155 2 C s 271 -3.491169 10 C s 101 3.283217 4 C s 246 -2.975714 9 F s 184 -2.242400 7 C s 203 2.139585 7 C dzz 185 2.085824 7 C px Vector 195 Occ=0.000000D+00 E= 1.322675D+00 MO Center= -2.2D-01, 2.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.669019 10 C s 329 -3.710605 12 F s 274 3.239184 10 C pz 358 -3.139750 13 C s 188 -2.882894 7 C s 43 2.566724 2 C s 101 -2.245815 4 C s 362 2.208559 13 C s 97 -2.188340 4 C s 98 2.020433 4 C px Vector 196 Occ=0.000000D+00 E= 1.323917D+00 MO Center= -1.6D-01, -3.1D-02, -4.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.199706 7 C s 184 5.688985 7 C s 271 4.158038 10 C s 98 -3.813699 4 C px 185 -3.741462 7 C px 362 3.153356 13 C s 217 2.650511 8 F s 68 -2.578742 3 F s 97 -2.489997 4 C s 39 -2.120114 2 C s Vector 197 Occ=0.000000D+00 E= 1.334373D+00 MO Center= 9.3D-02, 1.6D-01, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.099018 2 C s 101 -8.320233 4 C s 188 -5.509242 7 C s 184 4.816043 7 C s 39 -4.446222 2 C s 97 -3.388333 4 C s 275 3.334780 10 C s 159 2.815163 6 F s 358 -2.560765 13 C s 103 -2.404616 4 C py Vector 198 Occ=0.000000D+00 E= 1.340363D+00 MO Center= 7.1D-02, 2.6D-02, 1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.883153 4 C s 184 9.423265 7 C s 97 -7.857855 4 C s 188 -5.929853 7 C s 358 -5.779105 13 C s 43 -4.606688 2 C s 93 2.336887 4 C s 180 -2.253195 7 C s 39 2.111533 2 C s 98 -2.040525 4 C px Vector 199 Occ=0.000000D+00 E= 1.343512D+00 MO Center= -4.1D-02, 1.0D-01, 4.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.467844 13 C s 97 8.069630 4 C s 39 -5.746232 2 C s 101 5.657929 4 C s 188 -5.376787 7 C s 43 -5.154920 2 C s 275 -5.036841 10 C s 271 -4.963467 10 C s 278 -3.715637 10 C pz 449 -3.729142 16 F s Vector 200 Occ=0.000000D+00 E= 1.350247D+00 MO Center= -6.0D-01, -1.6D-03, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.205191 10 C s 101 6.369196 4 C s 275 -6.106236 10 C s 97 -4.171345 4 C s 267 -2.474354 10 C s 43 -2.356701 2 C s 242 2.025870 9 F s 288 -2.008225 10 C dyy 68 1.942892 3 F s 159 -1.918782 6 F s Vector 201 Occ=0.000000D+00 E= 1.355561D+00 MO Center= 1.8D-01, 4.8D-02, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.133414 7 C s 184 -6.941972 7 C s 271 5.993365 10 C s 275 -4.819979 10 C s 362 -4.420958 13 C s 278 3.299458 10 C pz 274 -3.118884 10 C pz 187 -2.996762 7 C pz 97 2.487974 4 C s 246 -2.335505 9 F s Vector 202 Occ=0.000000D+00 E= 1.360237D+00 MO Center= -7.2D-02, -3.9D-01, 4.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.259939 7 C s 362 -4.662853 13 C s 39 4.242144 2 C s 271 3.357663 10 C s 213 3.265592 8 F s 217 -3.088032 8 F s 191 3.019468 7 C pz 445 -2.532764 16 F s 358 2.313227 13 C s 275 -2.093721 10 C s Vector 203 Occ=0.000000D+00 E= 1.364342D+00 MO Center= -1.0D-02, 1.2D-01, 2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.523501 2 C s 275 10.909072 10 C s 362 -10.420938 13 C s 101 -10.317711 4 C s 103 -4.239195 4 C py 188 -3.356045 7 C s 278 3.269750 10 C pz 391 3.013935 14 F s 387 -2.691916 14 F s 45 -2.676923 2 C py Vector 204 Occ=0.000000D+00 E= 1.374821D+00 MO Center= -2.3D-01, 4.0D-02, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.063263 4 C s 188 -11.825612 7 C s 275 11.555544 10 C s 43 -8.469791 2 C s 362 -6.192111 13 C s 97 -5.358860 4 C s 271 -4.067405 10 C s 184 3.275092 7 C s 126 -2.743369 5 F s 10 2.447443 1 F s Vector 205 Occ=0.000000D+00 E= 1.378701D+00 MO Center= 4.5D-01, -6.8D-02, 5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.678279 10 C s 101 -11.889795 4 C s 189 -4.933188 7 C px 271 -3.617647 10 C s 97 3.570205 4 C s 102 -3.151702 4 C px 191 -3.167315 7 C pz 276 -2.672605 10 C px 188 -2.606137 7 C s 184 2.578143 7 C s Vector 206 Occ=0.000000D+00 E= 1.386039D+00 MO Center= 1.4D-01, -2.3D-01, 3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.807824 2 C s 362 -5.244180 13 C s 358 -3.520162 13 C s 188 -3.477768 7 C s 275 2.900384 10 C s 300 2.645450 11 F s 39 -2.319770 2 C s 272 -2.229097 10 C px 101 -2.202166 4 C s 278 2.209955 10 C pz Vector 207 Occ=0.000000D+00 E= 1.387420D+00 MO Center= 3.3D-01, 2.4D-01, 3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.810125 4 C s 43 -5.386236 2 C s 358 4.161395 13 C s 184 3.797783 7 C s 189 2.993064 7 C px 97 2.969772 4 C s 275 -2.769239 10 C s 188 -2.490680 7 C s 271 -2.374868 10 C s 39 -2.166656 2 C s Vector 208 Occ=0.000000D+00 E= 1.391721D+00 MO Center= -8.7D-04, 4.9D-01, -6.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.762447 7 C s 275 -15.151443 10 C s 362 6.978504 13 C s 101 -6.260557 4 C s 39 -5.530226 2 C s 43 -4.062275 2 C s 102 -3.450267 4 C px 300 -3.316265 11 F s 97 2.981241 4 C s 72 2.214690 3 F s Vector 209 Occ=0.000000D+00 E= 1.395980D+00 MO Center= 6.8D-02, -2.5D-01, 9.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.374608 7 C s 101 -9.784487 4 C s 275 -8.277731 10 C s 358 -6.319361 13 C s 184 6.094789 7 C s 274 3.750695 10 C pz 271 3.559873 10 C s 102 -3.290380 4 C px 278 2.503668 10 C pz 217 -2.431959 8 F s Vector 210 Occ=0.000000D+00 E= 1.410483D+00 MO Center= -1.7D-01, 5.3D-01, -7.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.275251 4 C s 275 -10.556889 10 C s 271 5.497796 10 C s 184 -5.267441 7 C s 43 -4.960950 2 C s 189 4.786598 7 C px 358 -4.409540 13 C s 102 3.420516 4 C px 188 -3.408984 7 C s 362 3.191163 13 C s Vector 211 Occ=0.000000D+00 E= 1.412701D+00 MO Center= -3.3D-01, 7.4D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.811664 10 C s 101 -8.582768 4 C s 39 6.186085 2 C s 362 -5.969727 13 C s 416 -3.956147 15 F s 188 3.421638 7 C s 10 -3.390235 1 F s 189 -3.213620 7 C px 14 2.998972 1 F s 159 2.619229 6 F s Vector 212 Occ=0.000000D+00 E= 1.420545D+00 MO Center= 7.4D-01, -2.8D-01, 5.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.626935 10 C s 188 -14.726085 7 C s 362 -7.565769 13 C s 191 -3.686975 7 C pz 97 3.207303 4 C s 277 -2.870797 10 C py 276 -2.181564 10 C px 365 2.036042 13 C pz 213 -1.953912 8 F s 449 1.788734 16 F s Vector 213 Occ=0.000000D+00 E= 1.426728D+00 MO Center= -1.7D-01, -7.1D-02, -5.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.881141 7 C s 275 -12.911843 10 C s 101 -12.249367 4 C s 278 6.314371 10 C pz 190 4.339758 7 C py 43 4.290806 2 C s 358 4.078921 13 C s 362 -3.730878 13 C s 271 -3.602123 10 C s 191 3.031281 7 C pz Vector 214 Occ=0.000000D+00 E= 1.429893D+00 MO Center= -1.3D-01, -2.6D-01, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.500803 7 C s 275 -18.649881 10 C s 101 -9.499085 4 C s 362 7.572769 13 C s 271 3.530833 10 C s 213 3.491010 8 F s 97 -3.403543 4 C s 102 -3.349076 4 C px 358 -3.272929 13 C s 191 3.247864 7 C pz Vector 215 Occ=0.000000D+00 E= 1.436791D+00 MO Center= 2.4D-01, -1.6D-01, -1.5D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.402567 7 C s 101 -18.224270 4 C s 275 -7.692115 10 C s 43 7.033943 2 C s 97 5.502208 4 C s 358 -5.344317 13 C s 271 -4.181791 10 C s 362 -2.985236 13 C s 361 -2.937542 13 C pz 246 -2.478391 9 F s Vector 216 Occ=0.000000D+00 E= 1.441256D+00 MO Center= -3.9D-01, 2.8D-02, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.376499 7 C s 43 -8.185528 2 C s 184 -5.816075 7 C s 39 -5.094356 2 C s 189 -3.943311 7 C px 103 3.885959 4 C py 102 -3.407039 4 C px 360 -3.262275 13 C py 387 -2.876602 14 F s 99 -2.768193 4 C py Vector 217 Occ=0.000000D+00 E= 1.459135D+00 MO Center= -2.1D-01, 2.4D-01, 5.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.693364 4 C s 188 -8.272417 7 C s 39 -7.524911 2 C s 271 -4.768011 10 C s 362 -4.306391 13 C s 275 3.949697 10 C s 97 3.418811 4 C s 72 3.106580 3 F s 387 -2.727540 14 F s 184 2.671102 7 C s Vector 218 Occ=0.000000D+00 E= 1.465012D+00 MO Center= 1.5D-01, 4.8D-01, -2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.985061 7 C s 101 -9.868781 4 C s 362 -7.396004 13 C s 275 5.668641 10 C s 97 -4.551493 4 C s 271 -4.204767 10 C s 39 3.243337 2 C s 102 -3.219242 4 C px 189 -2.965533 7 C px 43 -2.452634 2 C s Vector 219 Occ=0.000000D+00 E= 1.468226D+00 MO Center= 1.5D-01, -9.7D-02, 5.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.558660 4 C s 362 -9.170365 13 C s 43 -7.072245 2 C s 271 -6.475104 10 C s 275 5.144953 10 C s 130 -4.237922 5 F s 126 3.896019 5 F s 184 -3.843104 7 C s 278 3.826677 10 C pz 39 -3.482865 2 C s Vector 220 Occ=0.000000D+00 E= 1.480482D+00 MO Center= -2.3D-01, 2.3D-01, 1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.314499 10 C s 362 -7.757226 13 C s 101 6.644120 4 C s 184 -6.615517 7 C s 358 5.000082 13 C s 130 -4.234865 5 F s 97 3.986662 4 C s 159 -3.525575 6 F s 333 -3.340530 12 F s 329 3.002744 12 F s Vector 221 Occ=0.000000D+00 E= 1.484844D+00 MO Center= -1.4D-01, -1.5D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -4.161855 10 C s 97 3.970576 4 C s 188 3.102459 7 C s 275 -3.105516 10 C s 358 3.059823 13 C s 246 -3.022585 9 F s 387 -2.831082 14 F s 362 -2.749274 13 C s 189 2.487960 7 C px 191 2.490016 7 C pz Vector 222 Occ=0.000000D+00 E= 1.495849D+00 MO Center= -5.4D-01, 1.0D-02, -4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.643698 2 C s 101 -6.605573 4 C s 97 5.976092 4 C s 39 5.780957 2 C s 271 -4.499443 10 C s 467 -3.183429 17 H s 68 2.997801 3 F s 72 -2.881950 3 F s 35 -2.523310 2 C s 56 -2.534008 2 C dyy Vector 223 Occ=0.000000D+00 E= 1.501262D+00 MO Center= 2.5D-01, 2.6D-02, -8.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.363857 10 C s 101 -13.840791 4 C s 362 -10.960754 13 C s 39 5.616543 2 C s 304 -5.148833 11 F s 185 4.962430 7 C px 184 -4.635465 7 C s 276 -4.508737 10 C px 333 -4.407140 12 F s 358 -3.995743 13 C s Vector 224 Occ=0.000000D+00 E= 1.510276D+00 MO Center= 2.8D-01, -1.9D-01, 5.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.526862 13 C s 188 4.713529 7 C s 391 -4.426201 14 F s 39 4.310130 2 C s 275 -4.167103 10 C s 359 3.632472 13 C px 354 -3.581873 13 C s 184 3.317518 7 C s 420 -3.189311 15 F s 445 3.176076 16 F s Vector 225 Occ=0.000000D+00 E= 1.516583D+00 MO Center= -7.4D-01, -1.3D-01, -4.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.001068 4 C s 43 -9.649194 2 C s 358 8.284263 13 C s 39 7.306112 2 C s 130 -4.117657 5 F s 362 -4.086771 13 C s 217 -3.842945 8 F s 72 -3.567429 3 F s 35 -3.049147 2 C s 103 3.007225 4 C py Vector 226 Occ=0.000000D+00 E= 1.539862D+00 MO Center= 1.5D-01, -3.0D-02, 5.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.435514 10 C s 271 8.542514 10 C s 362 -7.488229 13 C s 188 -5.868882 7 C s 97 -5.679597 4 C s 101 -5.030345 4 C s 189 -3.431717 7 C px 185 -3.067202 7 C px 333 -3.001595 12 F s 68 -2.981091 3 F s Vector 227 Occ=0.000000D+00 E= 1.541507D+00 MO Center= -2.2D-01, 1.8D-01, 1.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.036130 4 C s 43 -14.903398 2 C s 188 -13.941455 7 C s 275 11.367516 10 C s 362 -7.683993 13 C s 358 -7.621428 13 C s 97 -6.010465 4 C s 130 -5.583963 5 F s 184 4.901942 7 C s 333 -4.920615 12 F s Vector 228 Occ=0.000000D+00 E= 1.546231D+00 MO Center= -2.7D-01, 2.3D-01, -2.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.387621 10 C s 188 -12.169343 7 C s 358 8.594726 13 C s 362 -8.565424 13 C s 271 -7.624544 10 C s 184 7.009759 7 C s 39 -5.325735 2 C s 101 5.171320 4 C s 333 -3.543646 12 F s 276 -3.508345 10 C px Vector 229 Occ=0.000000D+00 E= 1.558215D+00 MO Center= 3.8D-01, -6.0D-02, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.824503 7 C s 362 -5.941279 13 C s 43 -4.535646 2 C s 275 4.450272 10 C s 271 -4.190165 10 C s 97 -3.975196 4 C s 184 -3.980279 7 C s 217 -2.714470 8 F s 290 2.392916 10 C dzz 40 2.258887 2 C px Vector 230 Occ=0.000000D+00 E= 1.580958D+00 MO Center= -3.5D-01, -1.3D-01, -1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.278134 4 C s 358 -11.591985 13 C s 271 -7.851675 10 C s 39 7.429631 2 C s 97 6.900427 4 C s 188 -4.435161 7 C s 43 -4.291621 2 C s 184 4.181600 7 C s 14 -3.674567 1 F s 354 3.691071 13 C s Vector 231 Occ=0.000000D+00 E= 1.582547D+00 MO Center= -4.1D-01, 2.4D-01, -4.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.759113 4 C s 39 -14.200704 2 C s 43 -12.657550 2 C s 275 -6.240727 10 C s 246 -4.144728 9 F s 35 3.653703 2 C s 103 3.584459 4 C py 185 2.969878 7 C px 58 2.954372 2 C dzz 126 2.788933 5 F s Vector 232 Occ=0.000000D+00 E= 1.589321D+00 MO Center= 5.2D-01, -3.2D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.898384 7 C s 362 -10.099449 13 C s 101 -9.129425 4 C s 275 8.090456 10 C s 184 7.068044 7 C s 217 -6.417930 8 F s 246 -6.098463 9 F s 271 6.114600 10 C s 333 -5.811174 12 F s 278 4.136754 10 C pz Vector 233 Occ=0.000000D+00 E= 1.610133D+00 MO Center= -6.6D-03, -1.1D-01, -4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.073436 10 C s 97 -7.973622 4 C s 275 -6.475621 10 C s 184 -5.848980 7 C s 43 -5.747447 2 C s 362 4.521011 13 C s 101 4.467349 4 C s 358 3.840688 13 C s 188 3.289903 7 C s 333 -3.177811 12 F s Vector 234 Occ=0.000000D+00 E= 1.616747D+00 MO Center= -1.7D-01, 8.2D-02, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.463478 4 C s 271 -14.751906 10 C s 275 -11.228802 10 C s 358 -10.940199 13 C s 101 9.748463 4 C s 333 4.816139 12 F s 43 -4.629106 2 C s 130 -4.079040 5 F s 267 4.029611 10 C s 93 -3.890467 4 C s Vector 235 Occ=0.000000D+00 E= 1.624157D+00 MO Center= 1.8D-02, -3.8D-01, -6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.487652 7 C s 101 10.357326 4 C s 39 -8.843680 2 C s 97 -8.399318 4 C s 180 -7.406933 7 C s 43 -7.215204 2 C s 275 7.132931 10 C s 246 -6.131996 9 F s 198 -5.687167 7 C dxx 358 -5.102230 13 C s Vector 236 Occ=0.000000D+00 E= 1.644055D+00 MO Center= 5.3D-01, 9.5D-02, 7.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.017317 13 C s 271 -12.302071 10 C s 97 11.102055 4 C s 101 7.962632 4 C s 275 -7.298020 10 C s 43 -6.439296 2 C s 39 5.142657 2 C s 354 -4.771039 13 C s 362 4.556625 13 C s 130 -3.976574 5 F s Vector 237 Occ=0.000000D+00 E= 1.662707D+00 MO Center= 3.5D-01, 1.0D-01, 4.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.654686 7 C s 188 14.365397 7 C s 101 -11.629441 4 C s 358 -9.723640 13 C s 275 -7.618078 10 C s 97 -7.504669 4 C s 39 -6.101078 2 C s 180 -5.382741 7 C s 43 4.910539 2 C s 203 -4.286626 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.669601D+00 MO Center= 7.7D-03, -3.1D-01, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.683076 7 C s 275 -9.155024 10 C s 271 -8.242015 10 C s 358 -6.790576 13 C s 39 -5.972357 2 C s 362 5.623978 13 C s 188 5.409379 7 C s 97 -5.003140 4 C s 99 3.815365 4 C py 180 -3.593056 7 C s Vector 239 Occ=0.000000D+00 E= 1.694186D+00 MO Center= 3.3D-02, -6.9D-02, 2.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 24.505636 10 C s 97 23.268416 4 C s 358 -17.145279 13 C s 39 -13.843176 2 C s 101 9.631770 4 C s 43 -6.239229 2 C s 267 -6.106788 10 C s 93 -5.763206 4 C s 275 5.764692 10 C s 159 -5.420657 6 F s Vector 240 Occ=0.000000D+00 E= 1.708840D+00 MO Center= -2.8D-01, 1.7D-01, -8.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.128351 2 C s 358 -14.281610 13 C s 271 9.294212 10 C s 97 -7.673900 4 C s 184 -7.033011 7 C s 186 -4.896091 7 C py 43 4.815993 2 C s 40 4.618359 2 C px 275 4.500011 10 C s 35 -4.475576 2 C s Vector 241 Occ=0.000000D+00 E= 1.748905D+00 MO Center= -1.0D-01, 5.3D-02, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.644404 4 C s 39 19.353382 2 C s 271 14.218163 10 C s 358 -8.682580 13 C s 101 8.453523 4 C s 275 -8.364522 10 C s 35 -6.103341 2 C s 93 5.142349 4 C s 53 -4.594257 2 C dxx 329 -3.926348 12 F s Vector 242 Occ=0.000000D+00 E= 1.770242D+00 MO Center= 2.8D-02, -6.2D-02, -9.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.826546 7 C s 271 -15.557865 10 C s 358 11.450447 13 C s 188 -10.481299 7 C s 97 -9.931328 4 C s 275 5.733582 10 C s 180 -5.568097 7 C s 267 4.166679 10 C s 198 -3.868113 7 C dxx 203 -3.624255 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792197D+00 MO Center= -1.4D-01, 5.9D-02, -2.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.092930 10 C s 97 3.854392 4 C s 242 -3.628290 9 F s 271 -2.833790 10 C s 304 2.732840 11 F s 329 -2.741444 12 F s 100 -2.678426 4 C pz 159 -2.666381 6 F s 387 2.484926 14 F s 213 2.466927 8 F s Vector 244 Occ=0.000000D+00 E= 1.828896D+00 MO Center= -3.7D-01, 1.4D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.239697 2 C s 271 7.061478 10 C s 97 4.994817 4 C s 184 4.467508 7 C s 358 3.149304 13 C s 126 -3.069161 5 F s 445 -2.883362 16 F s 213 -2.830795 8 F s 10 -2.771585 1 F s 387 -2.521309 14 F s Vector 245 Occ=0.000000D+00 E= 1.958551D+00 MO Center= 1.7D-02, -2.0D-01, 4.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.694363 7 C s 97 -4.813702 4 C s 275 -4.739929 10 C s 39 3.538688 2 C s 101 -3.054943 4 C s 358 -2.450591 13 C s 449 1.519012 16 F s 184 1.130914 7 C s 276 1.105417 10 C px 93 1.075197 4 C s Vector 246 Occ=0.000000D+00 E= 1.975973D+00 MO Center= 5.9D-01, -4.9D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.148550 4 C s 39 -3.976833 2 C s 184 -3.201667 7 C s 275 2.696248 10 C s 271 2.090353 10 C s 362 -1.963085 13 C s 43 -1.525045 2 C s 188 1.473882 7 C s 185 1.309738 7 C px 93 -1.038962 4 C s Vector 247 Occ=0.000000D+00 E= 1.991764D+00 MO Center= 2.8D-01, 5.3D-02, -4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.717399 2 C s 97 -2.921383 4 C s 188 -2.439426 7 C s 358 2.148766 13 C s 43 1.856526 2 C s 189 1.474505 7 C px 40 1.331125 2 C px 35 -1.163672 2 C s 14 -1.028924 1 F s 246 1.031194 9 F s Vector 248 Occ=0.000000D+00 E= 2.002520D+00 MO Center= 6.8D-02, 5.3D-02, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.891413 2 C s 271 2.515849 10 C s 184 -2.386574 7 C s 188 -2.207555 7 C s 358 -2.187141 13 C s 275 1.720349 10 C s 100 1.558091 4 C pz 362 -1.561562 13 C s 14 -1.508124 1 F s 273 -1.463492 10 C py Vector 249 Occ=0.000000D+00 E= 2.013260D+00 MO Center= 9.6D-02, -7.6D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.064229 10 C s 97 -3.421733 4 C s 101 3.436638 4 C s 188 -3.401082 7 C s 43 -2.129635 2 C s 39 2.012411 2 C s 126 1.526268 5 F s 100 -1.189226 4 C pz 271 -1.142831 10 C s 274 1.031378 10 C pz Vector 250 Occ=0.000000D+00 E= 2.029716D+00 MO Center= -3.1D-01, -9.6D-02, -6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.276143 4 C s 39 -3.475231 2 C s 187 -2.239752 7 C pz 188 -2.183119 7 C s 101 1.855906 4 C s 274 -1.355107 10 C pz 93 -1.295430 4 C s 184 -1.223999 7 C s 272 -1.156037 10 C px 242 -1.118796 9 F s Vector 251 Occ=0.000000D+00 E= 2.037454D+00 MO Center= 5.1D-01, -7.1D-02, 8.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.613897 4 C s 184 -3.139842 7 C s 39 -2.946627 2 C s 188 -2.896812 7 C s 358 -2.565802 13 C s 43 -2.462907 2 C s 97 2.298550 4 C s 360 1.724459 13 C py 391 1.522814 14 F s 273 -1.428505 10 C py Vector 252 Occ=0.000000D+00 E= 2.044122D+00 MO Center= 8.9D-01, -3.3D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.475326 2 C s 184 -2.924064 7 C s 275 -2.552209 10 C s 362 2.385600 13 C s 97 2.089264 4 C s 272 2.016467 10 C px 300 -2.024208 11 F s 329 -1.952561 12 F s 359 -1.764697 13 C px 273 1.413910 10 C py Vector 253 Occ=0.000000D+00 E= 2.054209D+00 MO Center= -1.2D-01, 9.6D-02, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.339559 7 C s 362 -3.881978 13 C s 39 2.920106 2 C s 43 -2.926741 2 C s 275 2.773575 10 C s 271 1.968940 10 C s 333 -1.840136 12 F s 184 1.705309 7 C s 217 -1.677949 8 F s 358 1.627561 13 C s Vector 254 Occ=0.000000D+00 E= 2.065272D+00 MO Center= 2.4D-01, -2.0D-01, -4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.373921 4 C s 101 4.378266 4 C s 275 -4.081441 10 C s 271 -2.869138 10 C s 358 2.758064 13 C s 43 -2.315589 2 C s 188 2.292481 7 C s 39 -1.549452 2 C s 191 1.547581 7 C pz 130 -1.394159 5 F s Vector 255 Occ=0.000000D+00 E= 2.071514D+00 MO Center= -3.8D-01, -3.5D-01, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.401734 13 C s 39 4.085196 2 C s 101 3.939334 4 C s 362 -3.751849 13 C s 97 -3.038352 4 C s 184 -2.598424 7 C s 275 2.386671 10 C s 274 -2.246060 10 C pz 188 -1.537661 7 C s 271 -1.466044 10 C s Vector 256 Occ=0.000000D+00 E= 2.086024D+00 MO Center= 2.8D-01, 4.0D-01, 8.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.021703 2 C s 97 -3.945292 4 C s 101 -3.190744 4 C s 358 -2.738526 13 C s 271 2.423060 10 C s 188 -2.137927 7 C s 14 -2.110920 1 F s 159 1.608875 6 F s 99 1.500922 4 C py 103 -1.488452 4 C py Vector 257 Occ=0.000000D+00 E= 2.090258D+00 MO Center= 3.2D-01, -3.7D-01, 6.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.535145 7 C s 39 6.087550 2 C s 184 -4.617255 7 C s 358 2.697124 13 C s 362 2.076822 13 C s 35 -1.928114 2 C s 246 1.522113 9 F s 101 1.469508 4 C s 97 1.442653 4 C s 278 -1.442066 10 C pz Vector 258 Occ=0.000000D+00 E= 2.101910D+00 MO Center= 2.4D-01, 1.7D-01, -1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.617914 10 C s 97 4.231307 4 C s 101 -2.501208 4 C s 271 -2.408132 10 C s 358 2.343260 13 C s 189 -2.067900 7 C px 362 -1.867010 13 C s 185 1.826516 7 C px 213 -1.762217 8 F s 304 -1.481345 11 F s Vector 259 Occ=0.000000D+00 E= 2.114291D+00 MO Center= -1.5D-01, -7.5D-02, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.199695 7 C s 101 -6.533470 4 C s 271 -4.597292 10 C s 275 -3.513133 10 C s 97 -2.517394 4 C s 184 -2.231750 7 C s 99 -1.783045 4 C py 102 -1.710453 4 C px 213 1.543286 8 F s 98 1.272498 4 C px Vector 260 Occ=0.000000D+00 E= 2.117124D+00 MO Center= -1.2D-01, -1.2D-01, 1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.440683 10 C s 39 4.989798 2 C s 184 -4.314189 7 C s 97 3.151595 4 C s 275 -2.216434 10 C s 98 1.671676 4 C px 35 -1.376367 2 C s 333 1.364641 12 F s 185 1.339452 7 C px 99 -1.325647 4 C py Vector 261 Occ=0.000000D+00 E= 2.134207D+00 MO Center= -6.2D-01, -6.7D-02, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.040382 4 C s 184 -4.305244 7 C s 275 3.093097 10 C s 271 1.787791 10 C s 93 -1.702876 4 C s 188 -1.673806 7 C s 101 -1.515131 4 C s 300 -1.500622 11 F s 100 1.437060 4 C pz 39 1.412517 2 C s Vector 262 Occ=0.000000D+00 E= 2.147594D+00 MO Center= 4.0D-01, 3.0D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.891435 13 C s 184 -6.525143 7 C s 97 -3.198231 4 C s 274 -2.695453 10 C pz 354 -2.603284 13 C s 275 -2.531426 10 C s 185 -2.407890 7 C px 362 2.241152 13 C s 217 1.803466 8 F s 375 -1.695600 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.180120D+00 MO Center= -6.7D-01, 3.7D-01, -7.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.449041 7 C s 271 -4.641942 10 C s 97 -4.352141 4 C s 358 4.360296 13 C s 188 3.314249 7 C s 246 -1.704479 9 F s 361 -1.579333 13 C pz 98 -1.527193 4 C px 274 -1.531085 10 C pz 329 1.508809 12 F s Vector 264 Occ=0.000000D+00 E= 2.202155D+00 MO Center= 4.0D-01, -1.6D-02, -2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.931164 10 C s 39 4.499576 2 C s 97 -4.514774 4 C s 186 -3.028202 7 C py 358 -2.993641 13 C s 333 -2.959831 12 F s 267 -2.860411 10 C s 273 2.357378 10 C py 329 -2.107626 12 F s 275 2.085917 10 C s Vector 265 Occ=0.000000D+00 E= 2.220193D+00 MO Center= -6.9D-01, 4.7D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.340947 4 C s 39 -4.589524 2 C s 188 4.034119 7 C s 101 3.330509 4 C s 43 -3.168146 2 C s 362 -3.065228 13 C s 93 -2.113455 4 C s 130 -1.955743 5 F s 217 -1.798301 8 F s 35 1.762683 2 C s Vector 266 Occ=0.000000D+00 E= 2.236831D+00 MO Center= -3.0D-01, 5.8D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.529685 10 C s 184 -4.255439 7 C s 39 -3.442315 2 C s 304 -2.210244 11 F s 275 2.198595 10 C s 101 2.158039 4 C s 42 -1.625989 2 C pz 97 1.555613 4 C s 273 -1.498930 10 C py 188 -1.427036 7 C s Vector 267 Occ=0.000000D+00 E= 2.280309D+00 MO Center= -6.2D-02, -4.0D-01, 3.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.011714 7 C s 358 -6.245584 13 C s 101 4.595197 4 C s 180 -3.490867 7 C s 97 -2.763977 4 C s 213 -2.604108 8 F s 217 -2.551656 8 F s 198 -2.273637 7 C dxx 186 -2.252469 7 C py 203 -2.134894 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.289626D+00 MO Center= 2.7D-01, -3.1D-01, 6.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.434543 10 C s 184 -7.728753 7 C s 275 -4.626504 10 C s 358 -4.491854 13 C s 188 3.354172 7 C s 187 -3.322671 7 C pz 43 -2.771387 2 C s 267 -2.728301 10 C s 97 -2.712771 4 C s 101 2.161799 4 C s Vector 269 Occ=0.000000D+00 E= 2.316052D+00 MO Center= 2.5D-01, 7.4D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.717913 10 C s 275 4.227561 10 C s 184 4.015614 7 C s 358 3.393085 13 C s 242 -2.857439 9 F s 39 -2.835621 2 C s 187 -2.273958 7 C pz 246 -2.165500 9 F s 188 2.146920 7 C s 362 -2.133513 13 C s Vector 270 Occ=0.000000D+00 E= 2.327606D+00 MO Center= -2.0D-01, 5.8D-03, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.182869 7 C s 358 4.056938 13 C s 39 -3.492427 2 C s 272 2.746010 10 C px 100 2.607863 4 C pz 97 -2.256692 4 C s 304 -2.084931 11 F s 159 1.729524 6 F s 273 -1.624143 10 C py 300 -1.505191 11 F s Vector 271 Occ=0.000000D+00 E= 2.339458D+00 MO Center= 3.2D-02, 2.5D-01, -5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.718905 4 C s 184 -11.780180 7 C s 188 7.076044 7 C s 275 -4.806355 10 C s 101 -4.251291 4 C s 93 -3.244594 4 C s 180 2.844354 7 C s 39 2.129804 2 C s 186 -2.137908 7 C py 271 2.073198 10 C s Vector 272 Occ=0.000000D+00 E= 2.384019D+00 MO Center= 2.7D-01, -4.4D-01, 6.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.974612 10 C s 184 5.041283 7 C s 97 -3.723491 4 C s 358 -2.513795 13 C s 101 -2.488558 4 C s 100 -2.183776 4 C pz 267 -2.158794 10 C s 359 1.831641 13 C px 43 1.743935 2 C s 126 1.631274 5 F s Vector 273 Occ=0.000000D+00 E= 2.411625D+00 MO Center= 4.3D-02, 1.9D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.176903 7 C s 101 -1.870536 4 C s 275 -1.685036 10 C s 97 1.293387 4 C s 271 1.264071 10 C s 329 -0.972673 12 F s 290 -0.916568 10 C dzz 41 -0.851885 2 C py 100 -0.852682 4 C pz 360 0.827221 13 C py Vector 274 Occ=0.000000D+00 E= 2.427522D+00 MO Center= 9.7D-02, 5.5D-02, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.166389 10 C s 358 -5.095357 13 C s 184 -4.290720 7 C s 272 -2.122256 10 C px 275 -2.125742 10 C s 361 2.051408 13 C pz 186 -1.792872 7 C py 329 -1.362908 12 F s 391 1.182148 14 F s 267 -1.092252 10 C s Vector 275 Occ=0.000000D+00 E= 2.442184D+00 MO Center= -3.4D-01, -2.2D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.584020 4 C s 184 3.602582 7 C s 271 2.760916 10 C s 159 -1.832528 6 F s 43 -1.771814 2 C s 275 1.474226 10 C s 213 -1.427693 8 F s 101 1.392961 4 C s 155 -1.366967 6 F s 100 -1.300363 4 C pz Vector 276 Occ=0.000000D+00 E= 2.460291D+00 MO Center= -8.0D-01, 3.9D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.493560 10 C s 97 -2.946538 4 C s 184 -1.939638 7 C s 188 1.935612 7 C s 187 -1.862694 7 C pz 39 -1.497098 2 C s 185 -1.463580 7 C px 273 -1.437904 10 C py 267 -1.178278 10 C s 358 -1.109632 13 C s Vector 277 Occ=0.000000D+00 E= 2.502218D+00 MO Center= 9.8D-02, 2.4D-01, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.684422 7 C s 39 -3.168516 2 C s 362 1.865465 13 C s 186 1.782167 7 C py 358 -1.790139 13 C s 271 1.738948 10 C s 274 1.422823 10 C pz 278 -1.072488 10 C pz 101 -1.025410 4 C s 40 -1.005424 2 C px Vector 278 Occ=0.000000D+00 E= 2.525849D+00 MO Center= 1.7D-01, -1.7D-01, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.260152 10 C s 188 2.731045 7 C s 97 2.455622 4 C s 43 -2.082904 2 C s 98 1.982730 4 C px 304 -1.960912 11 F s 362 -1.954643 13 C s 272 1.829856 10 C px 358 1.772271 13 C s 39 -1.740614 2 C s Vector 279 Occ=0.000000D+00 E= 2.540165D+00 MO Center= -4.3D-01, 3.1D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.370322 7 C s 100 3.181386 4 C pz 126 -2.581858 5 F s 273 -2.547169 10 C py 42 2.446728 2 C pz 358 -2.431377 13 C s 14 -2.225419 1 F s 333 2.013394 12 F s 159 1.861838 6 F s 10 -1.801784 1 F s Vector 280 Occ=0.000000D+00 E= 2.555783D+00 MO Center= -4.3D-01, 4.1D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.714160 4 C s 184 5.058897 7 C s 358 -4.417106 13 C s 43 -4.047515 2 C s 362 -3.641439 13 C s 275 3.502683 10 C s 271 2.882885 10 C s 217 -2.577988 8 F s 97 2.433270 4 C s 159 -2.073769 6 F s Vector 281 Occ=0.000000D+00 E= 2.570978D+00 MO Center= -2.0D-01, 4.4D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.660412 10 C s 97 2.592904 4 C s 362 -2.048202 13 C s 273 1.686137 10 C py 42 1.491451 2 C pz 14 -1.478968 1 F s 358 1.445930 13 C s 246 -1.289819 9 F s 43 -1.188349 2 C s 187 -1.155549 7 C pz Vector 282 Occ=0.000000D+00 E= 2.585881D+00 MO Center= 5.2D-01, -1.8D-01, 8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.517448 7 C s 97 -5.751572 4 C s 271 4.100475 10 C s 360 3.170541 13 C py 387 2.756241 14 F s 272 -2.485220 10 C px 329 -2.448604 12 F s 391 2.323459 14 F s 180 -2.185773 7 C s 358 -2.188478 13 C s Vector 283 Occ=0.000000D+00 E= 2.602535D+00 MO Center= 5.7D-01, -3.1D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.346568 13 C px 39 3.523764 2 C s 416 -3.344235 15 F s 445 2.645726 16 F s 420 -2.457678 15 F s 449 2.150383 16 F s 186 -2.104282 7 C py 97 -1.959077 4 C s 275 1.965556 10 C s 374 1.821943 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.627069D+00 MO Center= 4.2D-01, -3.0D-01, 6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.636641 7 C s 271 -4.764787 10 C s 275 -3.409020 10 C s 188 3.066600 7 C s 187 2.972600 7 C pz 358 -2.943083 13 C s 360 2.581568 13 C py 213 -2.186058 8 F s 180 -2.099190 7 C s 217 -2.087772 8 F s Vector 285 Occ=0.000000D+00 E= 2.646040D+00 MO Center= 6.0D-01, -8.0D-02, 2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.892487 7 C s 273 2.888833 10 C py 300 2.791820 11 F s 39 -2.721708 2 C s 271 -2.307180 10 C s 329 -2.303182 12 F s 180 -2.044526 7 C s 272 -1.967550 10 C px 358 -1.895552 13 C s 304 1.843458 11 F s Vector 286 Occ=0.000000D+00 E= 2.655109D+00 MO Center= -3.1D-01, 9.2D-02, -5.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.051105 10 C s 97 -4.697270 4 C s 39 3.946168 2 C s 184 -3.777320 7 C s 100 -3.458634 4 C pz 358 -3.091176 13 C s 186 -2.900279 7 C py 272 -2.538465 10 C px 267 -2.380299 10 C s 242 2.299958 9 F s Vector 287 Occ=0.000000D+00 E= 2.669603D+00 MO Center= 9.4D-02, -2.0D-01, -6.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.602813 10 C s 97 5.478886 4 C s 275 -2.552470 10 C s 93 -2.168522 4 C s 186 1.809227 7 C py 126 1.665897 5 F s 416 -1.581335 15 F s 101 1.367537 4 C s 213 1.335693 8 F s 111 -1.305084 4 C dxx Vector 288 Occ=0.000000D+00 E= 2.684676D+00 MO Center= -5.8D-02, -2.2D-02, -2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.426093 7 C py 213 2.754539 8 F s 184 2.668743 7 C s 39 -2.641592 2 C s 100 2.158529 4 C pz 271 -2.068461 10 C s 101 -1.963150 4 C s 155 1.905068 6 F s 242 -1.834650 9 F s 35 1.779953 2 C s Vector 289 Occ=0.000000D+00 E= 2.698768D+00 MO Center= -5.3D-01, -1.1D-01, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.782986 6 F s 93 -2.229437 4 C s 100 2.230920 4 C pz 97 2.180946 4 C s 184 -2.101611 7 C s 186 -1.980605 7 C py 116 -1.934793 4 C dzz 98 1.695501 4 C px 99 1.544017 4 C py 272 1.398632 10 C px Vector 290 Occ=0.000000D+00 E= 2.723273D+00 MO Center= 4.4D-01, -2.3D-01, -9.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.296412 7 C s 97 -5.172009 4 C s 188 -3.735431 7 C s 362 2.774654 13 C s 358 -2.557448 13 C s 187 2.299896 7 C pz 180 -2.192594 7 C s 361 2.160101 13 C pz 300 -1.801990 11 F s 201 -1.747114 7 C dyy Vector 291 Occ=0.000000D+00 E= 2.734098D+00 MO Center= 1.8D-01, 1.7D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.675946 10 C s 184 -4.767032 7 C s 358 -2.748053 13 C s 273 -2.550831 10 C py 187 -2.340299 7 C pz 126 2.274567 5 F s 288 -2.154038 10 C dyy 267 -2.077332 10 C s 329 1.988169 12 F s 242 -1.844112 9 F s Vector 292 Occ=0.000000D+00 E= 2.789938D+00 MO Center= -5.5D-01, 3.6D-01, -1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.508544 4 C s 39 -5.622072 2 C s 101 -4.750524 4 C s 184 -4.411642 7 C s 185 2.672734 7 C px 99 2.340178 4 C py 466 2.342892 17 H s 43 2.181894 2 C s 41 1.842468 2 C py 275 1.716742 10 C s Vector 293 Occ=0.000000D+00 E= 2.815620D+00 MO Center= -5.8D-01, 5.0D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.152921 10 C s 358 -5.531221 13 C s 101 5.441603 4 C s 39 4.905384 2 C s 275 -4.835021 10 C s 267 -2.792993 10 C s 466 -2.626289 17 H s 272 -2.477696 10 C px 43 -2.264955 2 C s 97 -2.239246 4 C s Vector 294 Occ=0.000000D+00 E= 2.829322D+00 MO Center= -7.9D-01, 2.0D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.481639 10 C s 39 3.798652 2 C s 101 3.733661 4 C s 466 -2.755397 17 H s 43 -2.128355 2 C s 57 1.765698 2 C dyz 99 -1.746416 4 C py 187 -1.738614 7 C pz 242 -1.607994 9 F s 97 -1.576892 4 C s Vector 295 Occ=0.000000D+00 E= 2.912076D+00 MO Center= -1.4D-01, -8.8D-02, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.242146 10 C s 271 -5.343970 10 C s 358 4.014132 13 C s 362 -3.092488 13 C s 97 2.711782 4 C s 466 -2.594526 17 H s 184 2.496162 7 C s 185 2.404031 7 C px 354 -2.356050 13 C s 101 -2.091796 4 C s Vector 296 Occ=0.000000D+00 E= 2.938838D+00 MO Center= 3.0D-01, 1.2D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.864892 9 F s 286 2.574350 10 C dxy 186 -2.099830 7 C py 43 2.033547 2 C s 185 -1.904377 7 C px 466 -1.906372 17 H s 203 -1.697699 7 C dzz 275 -1.693321 10 C s 373 -1.542117 13 C dxy 187 1.509072 7 C pz Vector 297 Occ=0.000000D+00 E= 2.981811D+00 MO Center= -1.4D+00, 5.0D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.593680 4 C s 275 -3.399062 10 C s 101 3.164847 4 C s 40 -2.565351 2 C px 466 -2.544093 17 H s 43 -2.518821 2 C s 39 -2.193572 2 C s 362 1.919686 13 C s 358 -1.695012 13 C s 116 -1.554541 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000193D+00 MO Center= -6.9D-01, -6.0D-02, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.746943 4 C s 39 3.441618 2 C s 184 3.432207 7 C s 99 -2.605159 4 C py 112 2.502568 4 C dxy 213 2.165756 8 F s 199 2.066219 7 C dxy 186 2.021088 7 C py 273 1.679829 10 C py 333 -1.637057 12 F s Vector 299 Occ=0.000000D+00 E= 3.048141D+00 MO Center= -4.3D-02, -2.1D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.131221 7 C s 271 -3.232343 10 C s 186 2.397490 7 C py 113 2.270077 4 C dxz 187 2.153806 7 C pz 272 2.107273 10 C px 200 1.952673 7 C dxz 100 -1.816006 4 C pz 180 -1.773067 7 C s 466 -1.711000 17 H s Vector 300 Occ=0.000000D+00 E= 3.114936D+00 MO Center= 8.9D-02, -7.6D-03, -8.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.978515 7 C s 43 -2.707235 2 C s 184 -2.510823 7 C s 97 2.462852 4 C s 274 -1.970848 10 C pz 213 -1.882130 8 F s 362 -1.561209 13 C s 358 1.499730 13 C s 99 -1.466979 4 C py 201 1.449950 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.134914D+00 MO Center= 3.2D-01, -1.1D-01, 9.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.792506 2 C s 184 2.698222 7 C s 188 -1.939848 7 C s 271 -1.895412 10 C s 287 -1.884958 10 C dxz 373 1.846922 13 C dxy 272 1.654845 10 C px 300 -1.517084 11 F s 376 1.422080 13 C dyz 329 1.151874 12 F s Vector 302 Occ=0.000000D+00 E= 3.150628D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.325310 7 C s 329 1.889689 12 F s 273 -1.844107 10 C py 271 1.762151 10 C s 362 -1.676384 13 C s 376 1.655470 13 C dyz 288 -1.639634 10 C dyy 184 -1.539696 7 C s 289 1.410119 10 C dyz 372 -1.308027 13 C dxx Vector 303 Occ=0.000000D+00 E= 3.245051D+00 MO Center= -1.7D-02, -7.1D-02, 4.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.972366 10 C s 188 2.646188 7 C s 416 2.042825 15 F s 329 2.022796 12 F s 126 -1.852293 5 F s 185 -1.753402 7 C px 445 1.739121 16 F s 155 -1.730178 6 F s 362 -1.712857 13 C s 99 -1.668832 4 C py Vector 304 Occ=0.000000D+00 E= 3.307796D+00 MO Center= -5.2D-01, 7.8D-02, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.953301 7 C s 39 2.033678 2 C s 242 -1.976553 9 F s 101 -1.762916 4 C s 275 -1.555058 10 C s 466 1.339112 17 H s 97 1.304677 4 C s 99 -1.283480 4 C py 186 1.184747 7 C py 246 -1.159510 9 F s Vector 305 Occ=0.000000D+00 E= 3.329486D+00 MO Center= -1.9D-02, -6.2D-02, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.268513 7 C s 300 1.068170 11 F s 100 1.049741 4 C pz 155 1.032577 6 F s 272 -0.958237 10 C px 35 -0.902666 2 C s 101 -0.860881 4 C s 466 0.821817 17 H s 159 0.777195 6 F s 112 -0.769965 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349044D+00 MO Center= -1.1D+00, 5.5D-01, -7.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.840926 2 C dyz 38 1.484065 2 C pz 68 1.463320 3 F s 100 1.327180 4 C pz 55 1.283375 2 C dxz 42 1.225069 2 C pz 54 -1.003988 2 C dxy 155 0.906990 6 F s 126 -0.870004 5 F s 10 -0.843143 1 F s Vector 307 Occ=0.000000D+00 E= 3.363854D+00 MO Center= -1.6D-01, 1.3D-01, -8.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.469904 7 C s 101 -2.203938 4 C s 39 2.020684 2 C s 57 -1.629678 2 C dyz 10 1.386014 1 F s 100 -1.349380 4 C pz 300 -1.304628 11 F s 275 1.292661 10 C s 387 -1.289505 14 F s 185 1.244077 7 C px Vector 308 Occ=0.000000D+00 E= 3.385768D+00 MO Center= 1.6D-01, 1.8D-01, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.935610 4 C s 188 -2.445153 7 C s 39 -2.033598 2 C s 272 -1.990986 10 C px 275 -1.979751 10 C s 300 1.934379 11 F s 466 -1.494130 17 H s 271 1.366181 10 C s 41 1.252778 2 C py 445 1.219330 16 F s Vector 309 Occ=0.000000D+00 E= 3.400235D+00 MO Center= 6.4D-02, -8.1D-02, 6.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.117339 10 C s 416 2.010611 15 F s 271 -1.785166 10 C s 374 -1.572115 13 C dxz 39 -1.553987 2 C s 188 -1.465725 7 C s 359 -1.465323 13 C px 184 1.355748 7 C s 360 -1.285254 13 C py 186 1.258781 7 C py Vector 310 Occ=0.000000D+00 E= 3.429598D+00 MO Center= 9.3D-02, -4.8D-02, 3.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.994592 4 C s 358 2.532344 13 C s 466 -1.989336 17 H s 184 -1.879847 7 C s 242 -1.638751 9 F s 39 -1.616913 2 C s 387 -1.602020 14 F s 187 -1.491250 7 C pz 360 -1.489212 13 C py 35 1.409750 2 C s Vector 311 Occ=0.000000D+00 E= 3.456980D+00 MO Center= -9.8D-03, -4.0D-02, 1.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.291289 4 C s 126 -1.833434 5 F s 300 -1.590761 11 F s 213 -1.547037 8 F s 274 -1.517970 10 C pz 39 -1.504998 2 C s 329 -1.504738 12 F s 242 -1.423254 9 F s 416 -1.426641 15 F s 35 1.327370 2 C s Vector 312 Occ=0.000000D+00 E= 3.460448D+00 MO Center= -1.3D+00, 7.0D-01, -7.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.752401 7 C s 466 -2.549010 17 H s 40 -1.747235 2 C px 97 1.703426 4 C s 55 1.644972 2 C dxz 98 1.529540 4 C px 41 -1.467264 2 C py 43 -1.442244 2 C s 358 1.364852 13 C s 35 1.106006 2 C s Vector 313 Occ=0.000000D+00 E= 3.464265D+00 MO Center= -6.2D-01, 4.2D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.255912 13 C s 376 1.576669 13 C dyz 55 1.538718 2 C dxz 100 -1.445268 4 C pz 42 1.392047 2 C pz 43 1.342116 2 C s 445 -1.207743 16 F s 93 1.172317 4 C s 155 -1.136851 6 F s 41 1.093288 2 C py Vector 314 Occ=0.000000D+00 E= 3.482688D+00 MO Center= -1.4D-01, 8.5D-02, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.323285 10 C s 373 2.355920 13 C dxy 101 -2.281576 4 C s 155 2.154552 6 F s 445 1.983398 16 F s 115 -1.626547 4 C dyz 358 -1.492299 13 C s 41 -1.444056 2 C py 359 1.415470 13 C px 213 1.364254 8 F s Vector 315 Occ=0.000000D+00 E= 3.517488D+00 MO Center= 1.2D-01, -2.1D-02, 6.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.372997 7 C s 101 -4.302636 4 C s 376 -2.491567 13 C dyz 273 -1.750987 10 C py 300 -1.643804 11 F s 358 1.503870 13 C s 272 1.431425 10 C px 113 1.422686 4 C dxz 100 -1.354695 4 C pz 387 -1.350960 14 F s Vector 316 Occ=0.000000D+00 E= 3.529552D+00 MO Center= 5.3D-01, -2.4D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.989544 10 C s 374 -2.410641 13 C dxz 362 -2.194112 13 C s 376 -1.890403 13 C dyz 271 1.648817 10 C s 361 -1.593373 13 C pz 267 -1.450940 10 C s 290 -1.363524 10 C dzz 360 1.345114 13 C py 373 1.322966 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558023D+00 MO Center= 5.6D-01, -2.1D-01, 8.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.094009 7 C s 358 4.599143 13 C s 361 -4.460625 13 C pz 275 -4.355194 10 C s 274 -3.536105 10 C pz 271 -2.681253 10 C s 101 -2.007725 4 C s 272 1.967101 10 C px 377 1.853913 13 C dzz 287 1.703905 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571111D+00 MO Center= -1.2D+00, 5.6D-01, -8.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.415696 4 C s 188 -4.524582 7 C s 99 3.558988 4 C py 54 3.005746 2 C dxy 39 -2.499966 2 C s 41 2.509118 2 C py 43 -1.745424 2 C s 187 -1.506460 7 C pz 275 1.487449 10 C s 114 1.402132 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617628D+00 MO Center= -1.7D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.446645 10 C s 185 3.182633 7 C px 187 2.771550 7 C pz 98 2.723534 4 C px 272 2.254191 10 C px 100 1.822812 4 C pz 111 1.797017 4 C dxx 97 1.737687 4 C s 200 1.599977 7 C dxz 274 1.532251 10 C pz Vector 320 Occ=0.000000D+00 E= 3.631014D+00 MO Center= 1.7D-01, -2.2D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.674530 2 C s 188 2.561984 7 C s 185 1.926647 7 C px 43 -1.736700 2 C s 272 1.669007 10 C px 273 -1.648166 10 C py 329 1.548526 12 F s 112 -1.530987 4 C dxy 200 -1.504530 7 C dxz 202 1.431064 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.658419D+00 MO Center= -2.9D-02, -9.7D-02, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.026995 4 C s 43 -3.440426 2 C s 184 -3.259099 7 C s 98 2.839813 4 C px 274 -2.592657 10 C pz 112 2.320060 4 C dxy 287 2.314720 10 C dxz 188 -2.239085 7 C s 187 -2.129739 7 C pz 186 -2.064346 7 C py Vector 322 Occ=0.000000D+00 E= 3.670601D+00 MO Center= -6.1D-01, 4.0D-01, -5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.525955 4 C s 184 -4.116888 7 C s 39 3.992196 2 C s 40 3.050358 2 C px 43 -2.774749 2 C s 68 -2.273944 3 F s 466 2.101773 17 H s 329 2.013045 12 F s 99 -1.957784 4 C py 36 1.932006 2 C px Vector 323 Occ=0.000000D+00 E= 3.680338D+00 MO Center= -2.9D-01, 7.2D-02, -5.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.795692 7 C s 101 -2.178887 4 C s 115 -2.108362 4 C dyz 274 2.015270 10 C pz 126 -1.999398 5 F s 187 1.944432 7 C pz 287 -1.880525 10 C dxz 466 1.859961 17 H s 10 -1.597671 1 F s 272 1.419578 10 C px Vector 324 Occ=0.000000D+00 E= 3.697250D+00 MO Center= 1.1D-01, -7.6D-02, -2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.787725 4 C s 289 2.548805 10 C dyz 271 -2.487326 10 C s 185 1.899099 7 C px 98 1.614181 4 C px 113 1.541942 4 C dxz 43 -1.518420 2 C s 115 -1.499556 4 C dyz 112 1.412287 4 C dxy 199 1.394064 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.702137D+00 MO Center= -1.8D-01, 2.5D-03, -2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.922962 4 C s 275 -5.400353 10 C s 112 2.463612 4 C dxy 43 -2.232324 2 C s 186 -2.182365 7 C py 289 -1.947553 10 C dyz 115 1.854456 4 C dyz 362 1.797132 13 C s 185 -1.749271 7 C px 286 -1.665674 10 C dxy Vector 326 Occ=0.000000D+00 E= 3.720616D+00 MO Center= -2.8D-01, -8.4D-02, -4.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.383410 7 C s 113 -3.633907 4 C dxz 184 3.124445 7 C s 202 2.306551 7 C dyz 200 -2.021689 7 C dxz 275 -1.668832 10 C s 187 1.607033 7 C pz 289 1.610047 10 C dyz 57 1.244365 2 C dyz 126 -1.203531 5 F s Vector 327 Occ=0.000000D+00 E= 3.794130D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.769332 10 C s 188 5.624381 7 C s 199 -2.927886 7 C dxy 198 -2.613676 7 C dxx 290 2.281182 10 C dzz 112 -2.217531 4 C dxy 300 -2.137401 11 F s 289 1.990853 10 C dyz 329 1.893780 12 F s 273 -1.758399 10 C py Vector 328 Occ=0.000000D+00 E= 3.825367D+00 MO Center= -9.6D-02, -7.1D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.810660 8 F s 242 -3.783161 9 F s 186 2.901102 7 C py 200 -2.699462 7 C dxz 115 2.226057 4 C dyz 466 2.208482 17 H s 182 2.082511 7 C py 188 2.071576 7 C s 100 -2.046721 4 C pz 68 -2.033990 3 F s Vector 329 Occ=0.000000D+00 E= 3.883752D+00 MO Center= -1.1D-01, -1.0D-02, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.651354 2 C s 466 2.292840 17 H s 40 2.127227 2 C px 185 -1.927856 7 C px 242 1.934851 9 F s 358 -1.929201 13 C s 99 -1.766395 4 C py 126 1.766789 5 F s 274 1.759380 10 C pz 36 1.665939 2 C px Vector 330 Occ=0.000000D+00 E= 3.947104D+00 MO Center= -6.4D-01, 2.9D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.238359 13 C s 275 -3.151665 10 C s 43 3.013396 2 C s 188 -2.789290 7 C s 416 2.546256 15 F s 445 -2.544932 16 F s 466 2.531454 17 H s 155 2.462138 6 F s 126 -2.265718 5 F s 359 -2.234961 13 C px Vector 331 Occ=0.000000D+00 E= 4.001336D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.395722 3 F s 10 -4.233051 1 F s 275 -3.769880 10 C s 14 2.523967 1 F s 72 -2.461187 3 F s 362 2.394246 13 C s 329 -2.047506 12 F s 38 1.804200 2 C pz 155 -1.790092 6 F s 184 -1.629990 7 C s Vector 332 Occ=0.000000D+00 E= 4.036845D+00 MO Center= 2.7D-01, -6.3D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.623740 14 F s 445 -4.921959 16 F s 101 -4.439004 4 C s 416 -2.668986 15 F s 43 2.630074 2 C s 275 -2.554836 10 C s 188 2.490953 7 C s 360 2.460286 13 C py 356 2.418661 13 C py 389 2.366556 14 F py Vector 333 Occ=0.000000D+00 E= 4.046790D+00 MO Center= 8.1D-01, -1.9D-02, 1.6D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.522394 15 F s 445 -4.174519 16 F s 184 -2.741418 7 C s 300 2.717332 11 F s 271 -2.031669 10 C s 359 -1.755185 13 C px 433 -1.716454 15 F dyy 387 -1.705451 14 F s 355 -1.664473 13 C px 10 1.587810 1 F s Vector 334 Occ=0.000000D+00 E= 4.049363D+00 MO Center= -2.2D+00, 1.1D+00, -1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -3.492828 2 C pz 10 3.369988 1 F s 68 -2.897547 3 F s 271 -2.211598 10 C s 358 2.001546 13 C s 275 1.634230 10 C s 188 -1.619977 7 C s 416 -1.579236 15 F s 72 -1.518568 3 F s 101 1.489640 4 C s Vector 335 Occ=0.000000D+00 E= 4.092874D+00 MO Center= -6.3D-01, -1.9D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.027192 6 F s 275 -4.786502 10 C s 213 3.901089 8 F s 97 -3.558642 4 C s 362 3.516820 13 C s 126 -3.284642 5 F s 329 -2.945879 12 F s 242 -2.606429 9 F s 68 -2.452225 3 F s 188 2.235719 7 C s Vector 336 Occ=0.000000D+00 E= 4.119722D+00 MO Center= -1.1D-01, 3.1D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.198824 4 C s 188 -5.001309 7 C s 242 -4.627771 9 F s 43 -3.987106 2 C s 126 3.528746 5 F s 329 3.368616 12 F s 10 -2.958932 1 F s 275 2.951843 10 C s 416 2.906212 15 F s 68 -2.797201 3 F s Vector 337 Occ=0.000000D+00 E= 4.127148D+00 MO Center= -1.6D+00, 5.2D-01, -8.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.037181 2 C s 184 3.172731 7 C s 155 -1.860891 6 F s 199 -1.823649 7 C dxy 97 -1.780794 4 C s 35 -1.611302 2 C s 53 -1.594767 2 C dxx 101 1.539963 4 C s 112 -1.510393 4 C dxy 40 1.391142 2 C px Vector 338 Occ=0.000000D+00 E= 4.142932D+00 MO Center= 7.2D-01, -1.3D-01, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.965457 7 C s 275 -4.831076 10 C s 300 -4.548839 11 F s 416 4.125403 15 F s 358 -3.872984 13 C s 445 3.058988 16 F s 213 3.016849 8 F s 362 2.879681 13 C s 271 2.795270 10 C s 10 2.589090 1 F s Vector 339 Occ=0.000000D+00 E= 4.189888D+00 MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.602246 11 F s 155 5.357227 6 F s 101 5.296363 4 C s 387 -4.071872 14 F s 68 2.986542 3 F s 275 -2.839526 10 C s 329 2.764393 12 F s 126 -2.565550 5 F s 100 2.424964 4 C pz 272 2.286109 10 C px Vector 340 Occ=0.000000D+00 E= 4.227269D+00 MO Center= 1.7D-01, -2.4D-01, -2.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.806118 8 F s 242 -4.797735 9 F s 358 4.109138 13 C s 97 3.727331 4 C s 43 3.484531 2 C s 445 -3.457920 16 F s 155 -2.981225 6 F s 10 2.911623 1 F s 101 -2.825828 4 C s 362 -2.556258 13 C s Vector 341 Occ=0.000000D+00 E= 4.251496D+00 MO Center= 4.8D-01, 2.0D-01, 8.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.879160 10 C s 329 -4.295197 12 F s 300 -4.037016 11 F s 68 -3.885880 3 F s 10 -3.391053 1 F s 155 -3.182473 6 F s 39 2.988859 2 C s 101 -2.789814 4 C s 213 -2.475628 8 F s 362 2.383775 13 C s Vector 342 Occ=0.000000D+00 E= 4.275649D+00 MO Center= 2.0D-01, -9.0D-02, 4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.833805 7 C s 445 3.334556 16 F s 97 -2.771471 4 C s 275 -2.607985 10 C s 387 2.460524 14 F s 213 -2.344783 8 F s 362 2.353486 13 C s 188 2.040280 7 C s 68 1.849076 3 F s 101 -1.710677 4 C s Vector 343 Occ=0.000000D+00 E= 4.286172D+00 MO Center= 2.4D-02, -2.9D-01, 2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.790306 4 C s 184 -3.936117 7 C s 97 3.796330 4 C s 329 3.132342 12 F s 43 -2.433768 2 C s 126 -2.358774 5 F s 271 -2.083791 10 C s 188 -2.010870 7 C s 10 -1.765288 1 F s 358 1.758041 13 C s Vector 344 Occ=0.000000D+00 E= 4.311473D+00 MO Center= -1.8D-01, -4.9D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.164296 4 C s 126 6.701041 5 F s 97 -4.849216 4 C s 184 -4.803847 7 C s 43 -4.682463 2 C s 271 4.449589 10 C s 329 -4.207820 12 F s 213 3.985219 8 F s 155 3.316919 6 F s 188 -2.742770 7 C s Vector 345 Occ=0.000000D+00 E= 4.324454D+00 MO Center= 2.6D-01, 5.1D-01, -5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.000524 10 C s 242 5.580875 9 F s 184 -5.508391 7 C s 362 -4.022239 13 C s 329 3.781241 12 F s 300 2.800713 11 F s 101 -2.379517 4 C s 188 2.365609 7 C s 271 -2.232171 10 C s 43 -2.122892 2 C s Vector 346 Occ=0.000000D+00 E= 4.328939D+00 MO Center= -3.9D-01, 4.0D-02, 1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.462988 7 C s 275 -9.645224 10 C s 184 -6.212907 7 C s 101 -4.892867 4 C s 242 3.548024 9 F s 445 -3.426202 16 F s 10 -3.199786 1 F s 213 3.008224 8 F s 362 2.523792 13 C s 191 2.204176 7 C pz Vector 347 Occ=0.000000D+00 E= 4.358368D+00 MO Center= 5.8D-02, -9.5D-02, -4.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.927358 4 C s 275 -13.115382 10 C s 362 8.841137 13 C s 43 -8.338632 2 C s 188 -3.666964 7 C s 103 3.142531 4 C py 300 -3.067582 11 F s 126 2.927614 5 F s 155 2.854938 6 F s 304 2.665461 11 F s Vector 348 Occ=0.000000D+00 E= 4.369608D+00 MO Center= 4.7D-01, -8.2D-01, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.409809 7 C s 275 -13.203618 10 C s 101 -10.733326 4 C s 213 5.055303 8 F s 217 -3.297314 8 F s 242 3.028587 9 F s 191 2.999233 7 C pz 271 -2.709046 10 C s 102 -2.583863 4 C px 246 -2.376681 9 F s Vector 349 Occ=0.000000D+00 E= 4.377884D+00 MO Center= 3.1D-01, -3.6D-02, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.827193 7 C s 300 -3.452047 11 F s 271 3.313572 10 C s 275 -3.211165 10 C s 97 -3.161074 4 C s 242 3.060008 9 F s 213 -2.787683 8 F s 445 -2.459328 16 F s 449 2.437864 16 F s 362 -2.267050 13 C s Vector 350 Occ=0.000000D+00 E= 4.405091D+00 MO Center= -8.2D-02, -1.3D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.383357 10 C s 362 -4.638675 13 C s 242 -3.579005 9 F s 188 3.385389 7 C s 126 -2.796366 5 F s 358 -2.772021 13 C s 271 2.739829 10 C s 184 2.517967 7 C s 97 2.400595 4 C s 217 -2.195384 8 F s Vector 351 Occ=0.000000D+00 E= 4.418382D+00 MO Center= -2.7D-01, 3.0D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.678957 4 C s 275 -7.201639 10 C s 43 -5.716549 2 C s 97 3.608906 4 C s 329 -3.409950 12 F s 188 2.909585 7 C s 213 -2.516610 8 F s 39 -2.360262 2 C s 130 -2.150699 5 F s 126 2.001808 5 F s Vector 352 Occ=0.000000D+00 E= 4.429556D+00 MO Center= -2.3D-01, 2.1D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.296091 10 C s 101 6.019496 4 C s 362 -5.492143 13 C s 43 -5.346916 2 C s 329 4.917315 12 F s 126 4.792912 5 F s 333 -3.949870 12 F s 130 -3.757833 5 F s 184 -3.104837 7 C s 188 2.948433 7 C s Vector 353 Occ=0.000000D+00 E= 4.476312D+00 MO Center= -2.6D-01, 1.5D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.163442 2 C s 101 -2.007565 4 C s 97 1.894698 4 C s 213 1.834701 8 F s 358 -1.814079 13 C s 184 -1.774987 7 C s 275 1.735801 10 C s 362 -1.718828 13 C s 271 -1.681991 10 C s 181 -1.667670 7 C px Vector 354 Occ=0.000000D+00 E= 4.860775D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.628577 4 C s 43 -5.636989 2 C s 188 -2.337568 7 C s 184 1.568642 7 C s 275 -1.506856 10 C s 36 -1.419527 2 C px 103 1.375789 4 C py 467 1.346422 17 H s 469 -1.207191 17 H px 97 -1.025182 4 C s Vector 355 Occ=0.000000D+00 E= 6.297105D+00 MO Center= 1.1D+00, -7.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.131076 7 C s 101 -2.451254 4 C s 278 1.956820 10 C pz 362 -1.874809 13 C s 43 1.305195 2 C s 275 -1.109102 10 C s 190 0.952526 7 C py 271 0.941600 10 C s 384 0.878917 14 F px 380 -0.709461 14 F px Vector 356 Occ=0.000000D+00 E= 6.313666D+00 MO Center= 3.4D-01, -4.1D-01, 4.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.644328 10 C s 188 -1.352062 7 C s 43 1.224888 2 C s 97 -0.819678 4 C s 103 -0.774700 4 C py 213 -0.758623 8 F s 414 -0.732389 15 F py 186 -0.673263 7 C py 101 -0.666347 4 C s 273 0.648579 10 C py Vector 357 Occ=0.000000D+00 E= 6.321640D+00 MO Center= -2.8D-01, 8.6D-01, -5.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.225112 7 C s 43 2.146415 2 C s 97 -1.626594 4 C s 39 1.592617 2 C s 101 -1.393472 4 C s 275 1.324317 10 C s 191 -0.886971 7 C pz 14 -0.728873 1 F s 271 0.728944 10 C s 67 0.716263 3 F pz Vector 358 Occ=0.000000D+00 E= 6.329921D+00 MO Center= -3.7D-01, 2.8D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.226102 2 C s 188 -2.017377 7 C s 43 1.446851 2 C s 72 -0.786935 3 F s 184 -0.767142 7 C s 41 0.696877 2 C py 14 -0.688391 1 F s 35 -0.684355 2 C s 102 0.651492 4 C px 103 -0.648837 4 C py Vector 359 Occ=0.000000D+00 E= 6.332421D+00 MO Center= 4.4D-01, -1.1D-01, 1.4D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.946110 10 C s 43 -2.260609 2 C s 362 -2.207480 13 C s 188 2.081067 7 C s 97 -1.198034 4 C s 360 -1.149692 13 C py 189 -0.966678 7 C px 391 -0.925101 14 F s 449 0.802630 16 F s 103 0.775198 4 C py Vector 360 Occ=0.000000D+00 E= 6.344750D+00 MO Center= 6.4D-02, 2.6D-01, 4.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.330487 7 C s 275 -2.513349 10 C s 39 -2.468528 2 C s 101 -1.828514 4 C s 43 -1.781937 2 C s 102 -1.342391 4 C px 278 0.923717 10 C pz 184 0.852716 7 C s 276 0.769084 10 C px 35 0.686976 2 C s Vector 361 Occ=0.000000D+00 E= 6.354272D+00 MO Center= 2.5D-01, 1.3D-01, 8.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.146649 10 C s 362 -3.096055 13 C s 188 -2.624916 7 C s 358 -2.499745 13 C s 101 2.452679 4 C s 184 1.607725 7 C s 43 -1.507709 2 C s 39 -1.091864 2 C s 391 0.959080 14 F s 365 0.893426 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367020D+00 MO Center= -7.5D-01, -1.2D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.655286 10 C s 101 -2.765892 4 C s 189 -2.699565 7 C px 278 -1.892501 10 C pz 188 -1.597934 7 C s 191 -1.565769 7 C pz 97 1.294496 4 C s 102 -1.133946 4 C px 39 -1.104156 2 C s 43 -0.967005 2 C s Vector 363 Occ=0.000000D+00 E= 6.379822D+00 MO Center= 8.4D-02, 2.4D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.045970 4 C s 188 -2.770940 7 C s 189 1.712094 7 C px 102 1.687073 4 C px 275 -1.595002 10 C s 97 -1.086764 4 C s 184 1.031011 7 C s 39 1.008831 2 C s 43 -0.925789 2 C s 358 0.854153 13 C s Vector 364 Occ=0.000000D+00 E= 6.396844D+00 MO Center= -2.9D-01, 3.9D-01, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.953327 10 C s 101 -2.528021 4 C s 449 -1.178784 16 F s 189 -1.094700 7 C px 188 -1.011899 7 C s 359 -0.968809 13 C px 191 -0.891325 7 C pz 277 -0.727282 10 C py 384 -0.708850 14 F px 362 -0.663686 13 C s Vector 365 Occ=0.000000D+00 E= 6.398162D+00 MO Center= 5.7D-01, -5.2D-02, 8.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.617339 7 C s 101 2.525452 4 C s 362 -2.004692 13 C s 275 1.969146 10 C s 97 -1.773158 4 C s 39 1.604270 2 C s 358 -1.447259 13 C s 272 -0.950375 10 C px 391 0.860649 14 F s 304 0.820747 11 F s Vector 366 Occ=0.000000D+00 E= 6.404783D+00 MO Center= 4.2D-01, 5.4D-02, 9.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.727954 4 C s 188 -2.738138 7 C s 275 2.305049 10 C s 271 -1.668775 10 C s 360 -1.141882 13 C py 362 -1.134650 13 C s 391 -1.062976 14 F s 43 -1.053928 2 C s 189 0.849935 7 C px 329 0.772861 12 F s Vector 367 Occ=0.000000D+00 E= 6.409594D+00 MO Center= 1.2D-01, -2.4D-02, -7.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.087458 13 C s 275 2.769068 10 C s 188 -1.588606 7 C s 271 -1.498857 10 C s 184 1.131966 7 C s 354 -0.885090 13 C s 43 -0.777705 2 C s 210 -0.780009 8 F px 420 -0.762103 15 F s 273 0.753430 10 C py Vector 368 Occ=0.000000D+00 E= 6.418247D+00 MO Center= -2.1D-01, -3.8D-02, -4.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.714882 4 C s 188 -3.387402 7 C s 275 2.892392 10 C s 43 -1.841638 2 C s 362 -1.563183 13 C s 358 1.377082 13 C s 102 1.232518 4 C px 271 -1.150806 10 C s 184 -1.093871 7 C s 449 -0.875575 16 F s Vector 369 Occ=0.000000D+00 E= 6.421910D+00 MO Center= -1.5D-01, -6.4D-01, -6.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.323883 4 C s 188 -1.161159 7 C s 102 1.000449 4 C px 98 -0.941504 4 C px 275 -0.893371 10 C s 130 -0.868111 5 F s 189 0.853603 7 C px 152 -0.795533 6 F px 278 0.737557 10 C pz 210 -0.719071 8 F px Vector 370 Occ=0.000000D+00 E= 6.435332D+00 MO Center= 7.3D-02, -1.3D-01, -4.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.088785 7 C s 362 -1.673750 13 C s 184 -1.559145 7 C s 101 1.441043 4 C s 43 -1.317505 2 C s 130 -1.275919 5 F s 100 1.141943 4 C pz 333 -1.040032 12 F s 273 0.976761 10 C py 278 0.969987 10 C pz Vector 371 Occ=0.000000D+00 E= 6.447495D+00 MO Center= 7.8D-01, -8.0D-02, -2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.486709 10 C s 188 -3.035849 7 C s 101 2.606859 4 C s 97 -1.912262 4 C s 43 -1.649836 2 C s 358 1.451827 13 C s 271 -1.317818 10 C s 333 -1.179853 12 F s 362 -1.050798 13 C s 186 1.023008 7 C py Vector 372 Occ=0.000000D+00 E= 6.453863D+00 MO Center= 3.6D-01, -3.2D-01, 7.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.151937 13 C s 43 -2.219004 2 C s 362 2.186682 13 C s 101 1.817339 4 C s 271 1.517320 10 C s 246 -1.266846 9 F s 449 -1.158390 16 F s 333 -1.108557 12 F s 354 -1.063709 13 C s 187 -1.046711 7 C pz Vector 373 Occ=0.000000D+00 E= 6.461631D+00 MO Center= -7.7D-02, -5.1D-02, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.389010 10 C s 101 -2.590225 4 C s 358 2.481923 13 C s 39 -2.009465 2 C s 362 -1.813199 13 C s 43 1.784603 2 C s 271 -1.549261 10 C s 272 1.542038 10 C px 103 -1.260495 4 C py 99 1.158458 4 C py Vector 374 Occ=0.000000D+00 E= 6.509606D+00 MO Center= -7.2D-01, 2.8D-01, 7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.944157 4 C s 188 -5.065021 7 C s 275 3.027747 10 C s 184 2.498926 7 C s 43 -1.701583 2 C s 362 -1.481530 13 C s 445 1.344436 16 F s 39 1.186676 2 C s 102 1.128657 4 C px 99 -1.100667 4 C py Vector 375 Occ=0.000000D+00 E= 6.521188D+00 MO Center= -2.3D-01, 6.3D-02, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.978513 7 C s 275 -3.579159 10 C s 97 3.495050 4 C s 271 2.938534 10 C s 184 -2.471217 7 C s 101 -2.178276 4 C s 39 -1.830797 2 C s 130 -1.395007 5 F s 358 -1.298920 13 C s 191 1.263518 7 C pz Vector 376 Occ=0.000000D+00 E= 6.527266D+00 MO Center= 6.7D-01, -6.7D-02, -5.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.410228 10 C s 362 -1.555444 13 C s 185 1.451189 7 C px 246 -1.085213 9 F s 278 0.983936 10 C pz 186 0.967439 7 C py 328 -0.865631 12 F pz 332 0.800250 12 F pz 274 -0.788699 10 C pz 159 0.773100 6 F s Vector 377 Occ=0.000000D+00 E= 6.549521D+00 MO Center= -4.1D-01, -2.5D-01, -6.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -4.678293 13 C s 275 4.384022 10 C s 101 4.317399 4 C s 43 -3.211387 2 C s 188 3.189025 7 C s 97 3.012750 4 C s 217 -2.328289 8 F s 184 2.074911 7 C s 39 1.857011 2 C s 246 -1.633904 9 F s Vector 378 Occ=0.000000D+00 E= 6.558147D+00 MO Center= 1.2D-01, -3.5D-01, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.704224 10 C s 362 -3.886291 13 C s 101 -3.139085 4 C s 188 2.788306 7 C s 184 2.338100 7 C s 271 1.810112 10 C s 358 -1.799639 13 C s 100 -1.549702 4 C pz 333 -1.474264 12 F s 246 -1.358121 9 F s Vector 379 Occ=0.000000D+00 E= 6.573718D+00 MO Center= -1.3D-02, -2.6D-01, -6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.944458 7 C s 275 -3.907105 10 C s 97 3.617945 4 C s 271 -2.614442 10 C s 188 -2.524288 7 C s 101 2.000194 4 C s 362 1.879840 13 C s 43 1.824323 2 C s 189 1.796040 7 C px 304 1.673436 11 F s Vector 380 Occ=0.000000D+00 E= 6.582344D+00 MO Center= 1.2D+00, -6.2D-02, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.029033 10 C s 188 -8.032096 7 C s 271 4.647885 10 C s 184 -4.074041 7 C s 101 3.636257 4 C s 362 -3.077885 13 C s 333 -1.560470 12 F s 304 -1.425611 11 F s 267 -1.265828 10 C s 191 -1.170194 7 C pz Vector 381 Occ=0.000000D+00 E= 6.619130D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.251610 4 C s 43 -5.414738 2 C s 39 -4.857529 2 C s 97 3.841998 4 C s 184 1.428944 7 C s 103 1.402938 4 C py 271 -1.381470 10 C s 358 1.317817 13 C s 14 1.190545 1 F s 186 1.187496 7 C py Vector 382 Occ=0.000000D+00 E= 6.741383D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.280539 7 C s 275 -2.149865 10 C s 271 -1.518662 10 C s 101 1.452824 4 C s 97 1.376444 4 C s 184 1.301076 7 C s 43 -1.205812 2 C s 9 1.000911 1 F pz 39 -0.999238 2 C s 5 -0.742922 1 F pz Vector 383 Occ=0.000000D+00 E= 6.778330D+00 MO Center= 6.1D-01, -6.1D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.177123 4 C s 385 -1.088592 14 F py 97 1.004148 4 C s 188 -0.811743 7 C s 360 0.806653 13 C py 381 0.804613 14 F py 356 -0.650837 13 C py 391 0.632166 14 F s 273 -0.613496 10 C py 327 0.566054 12 F py Vector 384 Occ=0.000000D+00 E= 6.814657D+00 MO Center= 2.9D-01, -3.9D-01, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.888022 4 C pz 273 -0.765644 10 C py 184 0.673266 7 C s 290 0.676338 10 C dzz 329 0.673798 12 F s 211 -0.650157 8 F py 297 -0.634718 11 F px 185 -0.629932 7 C px 39 -0.594395 2 C s 104 0.583832 4 C pz Vector 385 Occ=0.000000D+00 E= 6.828619D+00 MO Center= 3.1D-01, -6.2D-02, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.363642 7 C s 184 1.817526 7 C s 101 -1.474456 4 C s 358 -1.177449 13 C s 271 1.081971 10 C s 442 -1.034499 16 F px 362 -0.979315 13 C s 97 -0.888039 4 C s 186 -0.852352 7 C py 355 -0.851842 13 C px Vector 386 Occ=0.000000D+00 E= 6.881990D+00 MO Center= 2.2D-01, -9.0D-02, -5.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.614604 7 C s 101 -2.871519 4 C s 275 -2.267883 10 C s 43 0.965535 2 C s 184 0.887263 7 C s 115 -0.785703 4 C dyz 297 -0.729471 11 F px 327 0.675611 12 F py 276 0.661009 10 C px 200 0.639748 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.941149D+00 MO Center= 4.8D-01, -4.1D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.049469 2 C s 358 -1.006735 13 C s 211 0.906642 8 F py 362 0.767845 13 C s 288 0.734440 10 C dyy 99 0.720910 4 C py 241 -0.723008 9 F pz 190 -0.712830 7 C py 327 0.682434 12 F py 97 0.662306 4 C s Vector 388 Occ=0.000000D+00 E= 8.668100D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.455456 13 C s 271 -9.976535 10 C s 184 3.499945 7 C s 354 3.217330 13 C s 372 -3.024088 13 C dxx 375 -3.025874 13 C dyy 377 -2.970054 13 C dzz 366 -2.465991 13 C dxx 369 -2.465635 13 C dyy 371 -2.421902 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677280D+00 MO Center= -1.8D-02, -3.2D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.249028 7 C s 97 -8.807261 4 C s 358 -4.664289 13 C s 271 -3.789055 10 C s 180 2.796921 7 C s 203 -2.761061 7 C dzz 198 -2.724810 7 C dxx 201 -2.704787 7 C dyy 39 2.389196 2 C s 195 -2.207774 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700066D+00 MO Center= -1.1D+00, 6.6D-01, -7.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.593454 2 C s 97 -6.303709 4 C s 271 4.667035 10 C s 184 -4.216255 7 C s 35 3.408777 2 C s 53 -3.015116 2 C dxx 58 -2.869804 2 C dzz 56 -2.851703 2 C dyy 101 -2.655214 4 C s 47 -2.488028 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722507D+00 MO Center= -6.1D-01, 2.4D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.896974 4 C s 271 -5.232909 10 C s 39 5.140693 2 C s 358 -3.754833 13 C s 35 3.152219 2 C s 93 2.788958 4 C s 101 -2.150719 4 C s 267 -2.159669 10 C s 114 -2.125140 4 C dyy 116 -2.107131 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772326D+00 MO Center= 2.8D-01, -1.8D-01, -2.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.679141 7 C s 271 6.415702 10 C s 97 4.150873 4 C s 180 3.307406 7 C s 267 3.101915 10 C s 93 2.504870 4 C s 192 -1.952131 7 C dxx 197 -1.933803 7 C dzz 198 -1.941255 7 C dxx 203 -1.922633 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983703D+00 MO Center= 4.1D-01, -3.5D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.660910 4 C s 188 -1.230288 7 C s 275 1.045917 10 C s 397 -0.947173 14 F dxz 39 -0.928043 2 C s 271 0.866973 10 C s 457 0.770585 16 F dyz 184 -0.736707 7 C s 101 0.595460 4 C s 428 -0.586564 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993050D+00 MO Center= 8.0D-01, -7.4D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 -0.734650 15 F dyz 97 0.713133 4 C s 271 0.595140 10 C s 188 0.577557 7 C s 39 -0.565001 2 C s 395 0.564459 14 F dxx 400 -0.538980 14 F dzz 251 -0.523489 9 F dxy 425 0.482211 15 F dxy 43 -0.475319 2 C s Vector 395 Occ=0.000000D+00 E= 9.008154D+00 MO Center= 2.7D-01, 8.0D-02, 1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.379276 2 C s 358 -1.045581 13 C s 188 -0.826868 7 C s 457 0.817715 16 F dyz 97 -0.728861 4 C s 425 0.718047 15 F dxy 184 -0.700854 7 C s 454 0.648639 16 F dxy 271 0.600137 10 C s 14 -0.570694 1 F s Vector 396 Occ=0.000000D+00 E= 9.010280D+00 MO Center= -1.0D+00, 1.2D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.369797 7 C s 97 -0.916856 4 C s 101 -0.819106 4 C s 184 0.687864 7 C s 138 -0.558241 5 F dyz 136 0.545450 5 F dxz 167 -0.539172 6 F dyz 78 0.522714 3 F dxz 165 0.436787 6 F dxz 187 0.433689 7 C pz Vector 397 Occ=0.000000D+00 E= 9.010716D+00 MO Center= 9.2D-02, -2.1D-01, -1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.855149 13 C s 39 0.809430 2 C s 78 -0.511304 3 F dxz 136 0.496262 5 F dxz 425 0.463959 15 F dxy 254 0.449656 9 F dyz 273 0.422458 10 C py 312 -0.420811 11 F dyz 271 -0.393459 10 C s 251 0.382944 9 F dxy Vector 398 Occ=0.000000D+00 E= 9.021257D+00 MO Center= 8.2D-01, 1.7D-01, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.323417 13 C s 97 1.121379 4 C s 39 1.050176 2 C s 188 1.020532 7 C s 312 -0.972411 11 F dyz 339 0.890083 12 F dxz 362 -0.781887 13 C s 275 0.622400 10 C s 213 0.556327 8 F s 318 0.473923 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023788D+00 MO Center= 4.3D-01, -3.1D-01, -4.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.819563 9 F dxy 39 0.785164 2 C s 223 0.731558 8 F dxz 188 -0.705463 7 C s 275 0.671719 10 C s 271 0.620668 10 C s 101 0.577793 4 C s 126 0.486288 5 F s 329 0.453136 12 F s 78 -0.429087 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025409D+00 MO Center= 3.8D-01, -1.8D-01, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.945092 4 C s 188 0.864257 7 C s 312 -0.602069 11 F dyz 184 0.594075 7 C s 164 0.552411 6 F dxy 35 0.497305 2 C s 358 -0.494509 13 C s 223 0.460209 8 F dxz 426 0.461426 15 F dxz 135 -0.422985 5 F dxy Vector 401 Occ=0.000000D+00 E= 9.068067D+00 MO Center= -2.1D-01, 5.6D-01, -5.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.722456 10 C s 80 0.578186 3 F dyz 362 0.528845 13 C s 101 -0.501621 4 C s 39 -0.490875 2 C s 72 0.462726 3 F s 77 0.456866 3 F dxy 164 0.447627 6 F dxy 285 -0.442855 10 C dxx 19 -0.423645 1 F dxy Vector 402 Occ=0.000000D+00 E= 9.083750D+00 MO Center= -8.4D-02, -3.2D-01, -4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.008791 10 C s 358 0.871431 13 C s 135 0.565678 5 F dxy 251 -0.516548 9 F dxy 362 -0.458794 13 C s 101 -0.452294 4 C s 39 -0.443001 2 C s 187 -0.433556 7 C pz 164 -0.418431 6 F dxy 223 0.410027 8 F dxz Vector 403 Occ=0.000000D+00 E= 9.086967D+00 MO Center= -4.2D-01, 8.0D-01, -8.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.189245 10 C s 275 1.168441 10 C s 77 0.849205 3 F dxy 43 -0.832667 2 C s 101 0.811137 4 C s 362 -0.682124 13 C s 80 0.627538 3 F dyz 19 -0.623221 1 F dxy 246 -0.546970 9 F s 180 -0.517064 7 C s Vector 404 Occ=0.000000D+00 E= 9.098071D+00 MO Center= 4.1D-01, -6.3D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.893762 14 F dxy 397 0.870955 14 F dxz 39 -0.629374 2 C s 180 0.583734 7 C s 402 -0.452418 14 F dxy 403 -0.450405 14 F dxz 164 0.433437 6 F dxy 428 -0.431595 15 F dyz 454 -0.430482 16 F dxy 358 -0.402232 13 C s Vector 405 Occ=0.000000D+00 E= 9.105844D+00 MO Center= 3.2D-01, 7.5D-02, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.047679 7 C s 39 -0.866347 2 C s 101 -0.693480 4 C s 455 0.678170 16 F dxz 275 0.630928 10 C s 180 0.592354 7 C s 362 -0.518401 13 C s 339 -0.507818 12 F dxz 271 0.504428 10 C s 397 0.452470 14 F dxz Vector 406 Occ=0.000000D+00 E= 9.114135D+00 MO Center= -8.5D-01, 3.1D-01, -3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.548524 13 C s 184 0.823317 7 C s 97 -0.745431 4 C s 19 0.692798 1 F dxy 180 -0.623200 7 C s 185 -0.505743 7 C px 43 0.494287 2 C s 333 -0.495174 12 F s 466 0.491941 17 H s 135 -0.415865 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119302D+00 MO Center= -6.9D-01, 4.1D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.263975 4 C s 19 -1.050966 1 F dxy 358 -0.942292 13 C s 362 -0.773133 13 C s 164 -0.746007 6 F dxy 275 0.730799 10 C s 271 0.616641 10 C s 101 0.601348 4 C s 25 0.547975 1 F dxy 77 -0.543329 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.125978D+00 MO Center= 6.3D-01, -2.6D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.653983 4 C s 358 -1.599385 13 C s 271 1.246001 10 C s 93 0.638633 4 C s 354 0.627927 13 C s 189 0.539471 7 C px 43 -0.491445 2 C s 362 -0.492630 13 C s 372 0.493391 13 C dxx 217 -0.483330 8 F s Vector 409 Occ=0.000000D+00 E= 9.134159D+00 MO Center= -3.3D-01, -1.7D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.328885 10 C s 101 1.005239 4 C s 362 -0.755352 13 C s 338 -0.671178 12 F dxy 43 -0.638266 2 C s 188 -0.635686 7 C s 39 -0.625271 2 C s 97 -0.572234 4 C s 223 -0.523505 8 F dxz 100 -0.499950 4 C pz Vector 410 Occ=0.000000D+00 E= 9.140896D+00 MO Center= 7.9D-01, 1.3D-01, -5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.362211 10 C s 43 0.802725 2 C s 39 0.752405 2 C s 309 -0.718706 11 F dxy 186 -0.708694 7 C py 251 0.701754 9 F dxy 252 0.651379 9 F dxz 225 0.614498 8 F dyz 362 -0.605240 13 C s 101 -0.580120 4 C s Vector 411 Occ=0.000000D+00 E= 9.147757D+00 MO Center= 5.3D-01, -2.5D-01, 1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.243726 4 C s 358 1.168003 13 C s 184 -0.824743 7 C s 354 -0.782658 13 C s 43 -0.721855 2 C s 188 0.692694 7 C s 271 -0.624270 10 C s 304 0.579951 11 F s 339 -0.560370 12 F dxz 164 -0.557069 6 F dxy Vector 412 Occ=0.000000D+00 E= 9.148563D+00 MO Center= -5.1D-01, 3.1D-01, -5.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.102130 4 C s 39 -0.721348 2 C s 77 -0.696872 3 F dxy 93 -0.652364 4 C s 35 0.616870 2 C s 19 -0.515738 1 F dxy 114 -0.514250 4 C dyy 20 0.492734 1 F dxz 165 -0.465108 6 F dxz 184 0.445736 7 C s Vector 413 Occ=0.000000D+00 E= 9.163041D+00 MO Center= -5.4D-01, 7.9D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.639795 4 C s 39 -1.173780 2 C s 97 1.134987 4 C s 358 0.802770 13 C s 43 -0.643413 2 C s 42 -0.618887 2 C pz 338 -0.601447 12 F dxy 188 -0.573736 7 C s 19 -0.546180 1 F dxy 81 -0.481553 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172682D+00 MO Center= 2.1D-01, -2.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.808903 10 C s 267 -1.241549 10 C s 275 1.146315 10 C s 39 0.642151 2 C s 304 -0.573930 11 F s 333 -0.551650 12 F s 101 -0.508794 4 C s 288 -0.509397 10 C dyy 285 -0.503347 10 C dxx 458 0.464780 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.182969D+00 MO Center= -1.9D-01, 5.0D-02, -1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.206160 7 C s 97 -1.663175 4 C s 180 -1.102667 7 C s 100 -0.919915 4 C pz 271 -0.884547 10 C s 101 0.809918 4 C s 358 -0.800121 13 C s 201 -0.734646 7 C dyy 275 0.703149 10 C s 203 -0.687973 7 C dzz Vector 416 Occ=0.000000D+00 E= 9.185992D+00 MO Center= 7.4D-02, 9.4D-02, -1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.307046 7 C s 271 -1.854001 10 C s 180 -1.171918 7 C s 97 -0.916866 4 C s 272 0.879588 10 C px 198 -0.636455 7 C dxx 201 -0.623382 7 C dyy 203 -0.586915 7 C dzz 338 -0.584217 12 F dxy 217 -0.559844 8 F s Vector 417 Occ=0.000000D+00 E= 9.215688D+00 MO Center= 7.1D-02, -2.1D-01, -4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.022108 2 C s 271 -1.835896 10 C s 358 -1.604329 13 C s 186 -0.905716 7 C py 97 0.857109 4 C s 35 -0.777952 2 C s 187 0.741939 7 C pz 275 -0.735520 10 C s 242 0.682693 9 F s 213 -0.646550 8 F s Vector 418 Occ=0.000000D+00 E= 9.222056D+00 MO Center= 3.5D-01, -3.8D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.591936 4 C s 188 2.339306 7 C s 271 2.302736 10 C s 358 -1.137124 13 C s 275 -0.910854 10 C s 223 0.898174 8 F dxz 93 -0.835313 4 C s 101 -0.832952 4 C s 155 -0.787356 6 F s 300 -0.741050 11 F s Vector 419 Occ=0.000000D+00 E= 9.226076D+00 MO Center= -2.5D-02, -1.6D-01, 6.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.587352 10 C s 97 -2.131572 4 C s 358 -1.331575 13 C s 101 1.071889 4 C s 267 -1.001672 10 C s 275 -0.886731 10 C s 93 0.857218 4 C s 242 0.782170 9 F s 185 -0.764993 7 C px 213 -0.748885 8 F s Vector 420 Occ=0.000000D+00 E= 9.241738D+00 MO Center= 5.8D-01, -2.6D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.751619 10 C s 97 1.624257 4 C s 184 -1.309219 7 C s 275 -0.867292 10 C s 457 0.831986 16 F dyz 359 -0.786192 13 C px 399 -0.688951 14 F dyz 101 0.634068 4 C s 420 0.597017 15 F s 267 0.584662 10 C s Vector 421 Occ=0.000000D+00 E= 9.258301D+00 MO Center= 7.1D-01, -1.4D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.128949 7 C s 275 0.956662 10 C s 271 -0.852448 10 C s 455 0.838064 16 F dxz 428 0.764362 15 F dyz 329 0.733435 12 F s 188 -0.675398 7 C s 399 -0.623916 14 F dyz 396 0.534071 14 F dxy 454 -0.506799 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299326D+00 MO Center= -9.7D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.680159 4 C s 39 1.661977 2 C s 271 -1.021270 10 C s 93 -0.740690 4 C s 78 0.725178 3 F dxz 80 -0.710518 3 F dyz 275 0.671369 10 C s 184 -0.667257 7 C s 40 0.633611 2 C px 20 -0.601927 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308265D+00 MO Center= -1.1D+00, 2.8D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.122987 10 C s 184 -1.666635 7 C s 358 -1.343463 13 C s 97 1.242637 4 C s 20 -0.696524 1 F dxz 267 -0.572957 10 C s 180 0.555920 7 C s 225 0.552456 8 F dyz 19 -0.539510 1 F dxy 93 -0.483056 4 C s Vector 424 Occ=0.000000D+00 E= 9.318046D+00 MO Center= 2.2D-01, 1.4D-02, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.558340 7 C s 39 -0.739522 2 C s 274 0.707908 10 C pz 341 -0.657738 12 F dyz 271 -0.563617 10 C s 180 -0.534662 7 C s 310 -0.526189 11 F dxz 222 0.517315 8 F dxy 251 -0.517273 9 F dxy 20 0.508336 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.339539D+00 MO Center= 4.1D-01, 1.9D-01, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.224560 7 C s 97 -1.046600 4 C s 341 0.884629 12 F dyz 362 -0.632945 13 C s 347 -0.572237 12 F dyz 180 -0.561215 7 C s 358 0.562038 13 C s 101 0.538246 4 C s 225 -0.531738 8 F dyz 310 -0.507229 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374876D+00 MO Center= 2.7D-01, -3.7D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.336902 7 C s 39 -1.533244 2 C s 271 1.531826 10 C s 358 -1.143375 13 C s 180 -1.002910 7 C s 310 0.852179 11 F dxz 267 -0.772821 10 C s 35 0.645306 2 C s 316 -0.564357 11 F dxz 399 -0.557983 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.423226D+00 MO Center= 7.2D-01, -3.4D-01, 9.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.482449 10 C s 184 -2.215288 7 C s 97 -1.494566 4 C s 39 1.283657 2 C s 267 -1.172930 10 C s 180 1.048717 7 C s 399 -0.695911 14 F dyz 310 -0.677060 11 F dxz 358 0.574770 13 C s 455 -0.555753 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.432228D+00 MO Center= 1.5D-01, 2.8D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.167834 4 C s 271 -1.087931 10 C s 188 -0.913997 7 C s 184 0.862660 7 C s 275 -0.852878 10 C s 289 -0.749171 10 C dyz 185 -0.722493 7 C px 310 -0.676224 11 F dxz 55 -0.655276 2 C dxz 115 0.581563 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.454575D+00 MO Center= 7.1D-01, -3.3D-01, -2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.071894 4 C s 358 1.208382 13 C s 271 -1.070441 10 C s 184 -1.064502 7 C s 222 -1.051346 8 F dxy 341 -0.994842 12 F dyz 93 -0.871420 4 C s 228 0.722580 8 F dxy 347 0.687415 12 F dyz 188 0.608523 7 C s Vector 430 Occ=0.000000D+00 E= 9.513022D+00 MO Center= -5.4D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.690466 7 C s 275 -1.252592 10 C s 115 1.120450 4 C dyz 113 -0.845965 4 C dxz 39 -0.754798 2 C s 57 0.688559 2 C dyz 199 0.650197 7 C dxy 200 -0.646337 7 C dxz 271 0.609371 10 C s 55 -0.598031 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549726D+00 MO Center= -7.0D-01, 1.1D-01, -8.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.023468 4 C s 188 1.982540 7 C s 39 -1.959275 2 C s 184 -1.886322 7 C s 101 -1.115935 4 C s 358 -0.943586 13 C s 271 0.920916 10 C s 116 -0.861766 4 C dzz 58 0.777271 2 C dzz 165 -0.739764 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.579919D+00 MO Center= 3.5D-01, 5.1D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.870984 10 C s 271 -1.226697 10 C s 101 -1.163807 4 C s 97 1.025287 4 C s 358 0.962668 13 C s 188 -0.858866 7 C s 39 -0.852216 2 C s 184 0.848806 7 C s 286 -0.832568 10 C dxy 338 0.812879 12 F dxy Vector 433 Occ=0.000000D+00 E= 9.604346D+00 MO Center= 6.8D-02, 2.1D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.525030 4 C s 39 -1.053739 2 C s 338 -0.820400 12 F dxy 271 -0.785884 10 C s 286 0.784856 10 C dxy 225 -0.780945 8 F dyz 202 0.711134 7 C dyz 344 0.633371 12 F dxy 112 -0.627126 4 C dxy 267 0.627373 10 C s Vector 434 Occ=0.000000D+00 E= 9.610059D+00 MO Center= -4.6D-01, -2.9D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.243252 4 C s 200 1.009690 7 C dxz 112 -0.904237 4 C dxy 113 0.838987 4 C dxz 93 -0.795754 4 C s 202 -0.703825 7 C dyz 39 -0.681542 2 C s 225 0.676179 8 F dyz 289 -0.677115 10 C dyz 252 -0.562787 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.656894D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.342733 13 C s 373 -1.221926 13 C dxy 396 0.924244 14 F dxy 372 -0.915613 13 C dxx 416 0.908326 15 F s 402 -0.742416 14 F dxy 290 0.724498 10 C dzz 287 0.660095 10 C dxz 426 -0.637001 15 F dxz 419 -0.585327 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674946D+00 MO Center= 5.6D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.212274 13 C dyz 455 1.023937 16 F dxz 184 0.951894 7 C s 445 0.858407 16 F s 461 -0.860788 16 F dxz 289 0.842131 10 C dyz 399 -0.819099 14 F dyz 373 0.765905 13 C dxy 387 -0.765498 14 F s 287 -0.756558 10 C dxz Vector 437 Occ=0.000000D+00 E= 9.737422D+00 MO Center= -1.3D-03, -1.3D-01, 6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.837626 13 C s 184 2.715075 7 C s 271 -2.382016 10 C s 275 2.338121 10 C s 362 -1.578489 13 C s 97 -1.538880 4 C s 375 -1.408439 13 C dyy 39 1.357285 2 C s 101 -1.294236 4 C s 372 -1.294256 13 C dxx Vector 438 Occ=0.000000D+00 E= 9.756391D+00 MO Center= -6.3D-01, 3.0D-01, -2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.605825 13 C s 39 -2.981513 2 C s 275 1.999019 10 C s 97 1.604472 4 C s 271 -1.355093 10 C s 68 -1.299780 3 F s 362 -1.294953 13 C s 375 -1.281076 13 C dyy 372 -1.211307 13 C dxx 58 1.099150 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775221D+00 MO Center= -1.2D+00, 1.6D+00, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.042498 1 F s 101 1.748546 4 C s 68 -1.628968 3 F s 42 -1.617226 2 C pz 100 -1.261921 4 C pz 43 -1.192887 2 C s 38 -1.135517 2 C pz 22 -1.129558 1 F dyz 188 1.131456 7 C s 57 -1.115780 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.797473D+00 MO Center= 4.6D-01, -7.1D-02, -1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.049885 11 F s 362 1.643237 13 C s 188 -1.605910 7 C s 275 -1.581061 10 C s 329 -1.530254 12 F s 273 1.372364 10 C py 155 1.364411 6 F s 97 -1.180077 4 C s 304 1.184054 11 F s 43 1.163531 2 C s Vector 441 Occ=0.000000D+00 E= 9.806913D+00 MO Center= 3.0D-01, 2.3D-01, 5.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.616969 12 F s 126 -1.800495 5 F s 273 -1.738157 10 C py 242 1.506978 9 F s 100 1.490461 4 C pz 331 -1.377582 12 F py 155 1.275444 6 F s 416 1.219343 15 F s 186 -1.187834 7 C py 333 1.189976 12 F s Vector 442 Occ=0.000000D+00 E= 9.820065D+00 MO Center= 8.1D-03, -8.8D-02, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.714856 10 C s 126 2.142658 5 F s 300 1.768780 11 F s 100 -1.389445 4 C pz 416 1.347905 15 F s 272 -1.272562 10 C px 285 -1.201068 10 C dxx 184 -1.137926 7 C s 101 -1.053873 4 C s 288 -1.051179 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.833620D+00 MO Center= 3.2D-01, -9.3D-01, -7.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.941891 8 F s 186 2.394010 7 C py 39 -1.891165 2 C s 242 -1.699828 9 F s 271 -1.659228 10 C s 97 1.584176 4 C s 215 1.523086 8 F py 184 1.253243 7 C s 201 -1.238434 7 C dyy 101 -1.187418 4 C s Vector 444 Occ=0.000000D+00 E= 9.849344D+00 MO Center= -1.9D-01, -3.9D-01, 2.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.149450 4 C s 155 1.953794 6 F s 387 1.651700 14 F s 360 1.483372 13 C py 271 -1.145144 10 C s 68 1.129723 3 F s 445 -1.133621 16 F s 116 -1.110355 4 C dzz 300 -1.052946 11 F s 100 0.963166 4 C pz Vector 445 Occ=0.000000D+00 E= 9.857065D+00 MO Center= 7.0D-01, -1.7D-01, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.317041 7 C s 242 2.615805 9 F s 416 -2.057765 15 F s 358 -2.046082 13 C s 187 1.696698 7 C pz 359 1.688281 13 C px 101 -1.436002 4 C s 43 1.409700 2 C s 203 -1.316428 7 C dzz 449 1.223107 16 F s Vector 446 Occ=0.000000D+00 E= 9.867955D+00 MO Center= 4.9D-01, -3.8D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.236307 7 C s 184 -1.718920 7 C s 213 -1.642012 8 F s 445 1.624729 16 F s 271 1.537536 10 C s 242 -1.472754 9 F s 300 1.200373 11 F s 362 -1.023893 13 C s 201 0.988222 7 C dyy 359 0.991156 13 C px Vector 447 Occ=0.000000D+00 E= 9.878280D+00 MO Center= 6.8D-01, -2.9D-01, 5.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.504812 10 C s 97 -2.157618 4 C s 275 -2.155165 10 C s 300 1.860627 11 F s 387 1.850889 14 F s 155 -1.391487 6 F s 329 1.339861 12 F s 272 -1.307569 10 C px 285 -1.299855 10 C dxx 358 -1.246995 13 C s Vector 448 Occ=0.000000D+00 E= 2.298735D+01 MO Center= -9.0D-01, 1.1D+00, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.692921 10 C s 64 5.570569 3 F s 101 -4.584846 4 C s 188 4.340798 7 C s 6 -4.198756 1 F s 68 3.891131 3 F s 10 -3.015719 1 F s 362 2.649821 13 C s 383 2.634453 14 F s 43 2.371190 2 C s Vector 449 Occ=0.000000D+00 E= 2.301866D+01 MO Center= 1.2D+00, 1.2D-02, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.714020 15 F s 416 4.975232 15 F s 441 -3.905401 16 F s 445 -2.854267 16 F s 424 -2.711492 15 F dxx 427 -2.697341 15 F dyy 429 -2.707786 15 F dzz 296 2.529628 11 F s 275 -2.428564 10 C s 433 -2.292536 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306145D+01 MO Center= 2.3D-01, -4.6D-01, 1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.627287 14 F s 101 -5.072321 4 C s 387 4.237281 14 F s 441 -3.274619 16 F s 412 -3.053679 15 F s 64 -2.434774 3 F s 6 2.388648 1 F s 445 -2.377114 16 F s 395 -2.275340 14 F dxx 398 -2.281100 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316635D+01 MO Center= -1.3D-01, -1.8D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.196216 6 F s 296 4.283977 11 F s 155 3.996708 6 F s 300 3.337751 11 F s 64 -3.278132 3 F s 188 -3.200354 7 C s 101 2.810475 4 C s 68 -2.371693 3 F s 43 -2.231635 2 C s 163 -2.106253 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323362D+01 MO Center= -1.5D-01, 1.4D-01, -9.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.728312 9 F s 242 4.203274 9 F s 6 4.023389 1 F s 209 -3.246054 8 F s 10 2.979279 1 F s 213 -2.904234 8 F s 43 2.595174 2 C s 151 2.310056 6 F s 64 2.257141 3 F s 155 2.086629 6 F s Vector 453 Occ=0.000000D+00 E= 2.327658D+01 MO Center= 3.6D-01, 1.3D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.594401 11 F s 300 4.072598 11 F s 325 -3.199165 12 F s 64 3.002500 3 F s 151 -2.952830 6 F s 329 -2.863286 12 F s 122 2.656935 5 F s 155 -2.644792 6 F s 126 2.536359 5 F s 43 2.519785 2 C s Vector 454 Occ=0.000000D+00 E= 2.331048D+01 MO Center= -1.1D-01, -2.4D-01, 4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.887453 8 F s 6 3.754630 1 F s 213 3.561202 8 F s 383 3.577123 14 F s 275 -3.392165 10 C s 10 3.216432 1 F s 441 3.116162 16 F s 387 2.953767 14 F s 188 2.885422 7 C s 445 2.528710 16 F s Vector 455 Occ=0.000000D+00 E= 2.336700D+01 MO Center= 4.5D-02, -1.3D-01, 7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.943055 16 F s 445 4.115770 16 F s 238 3.245731 9 F s 383 3.258848 14 F s 242 2.999443 9 F s 6 -2.777017 1 F s 387 2.709122 14 F s 362 2.682531 13 C s 209 -2.420611 8 F s 10 -2.222024 1 F s Vector 456 Occ=0.000000D+00 E= 2.348656D+01 MO Center= 1.1D-01, -4.9D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.635612 7 C s 101 -9.716555 4 C s 275 -8.395934 10 C s 209 4.072602 8 F s 238 3.929275 9 F s 122 -3.740462 5 F s 213 3.365477 8 F s 126 -3.252552 5 F s 242 3.227695 9 F s 325 -3.034400 12 F s Vector 457 Occ=0.000000D+00 E= 2.352086D+01 MO Center= -2.5D-01, -1.2D-01, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.584439 10 C s 101 11.232550 4 C s 43 -6.328162 2 C s 122 5.042790 5 F s 362 4.964275 13 C s 126 4.785290 5 F s 325 -4.195023 12 F s 329 -3.944096 12 F s 151 3.080078 6 F s 97 -3.040647 4 C s Vector 458 Occ=0.000000D+00 E= 2.355118D+01 MO Center= 4.6D-01, 2.7D-02, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.586980 7 C s 362 -5.884332 13 C s 275 5.584961 10 C s 325 4.395451 12 F s 329 4.202645 12 F s 184 -4.067567 7 C s 209 3.637803 8 F s 213 3.613203 8 F s 242 3.597911 9 F s 238 3.579177 9 F s Vector 459 Occ=0.000000D+00 E= 3.557717D+01 MO Center= -8.4D-01, 3.4D-01, -7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.697135 2 C s 97 6.942376 4 C s 184 6.105519 7 C s 35 3.370560 2 C s 358 3.194929 13 C s 271 3.106835 10 C s 31 -3.034870 2 C s 93 2.305183 4 C s 56 -2.275790 2 C dyy 53 -2.245586 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579258D+01 MO Center= 1.2D-01, 2.6D-01, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.094178 10 C s 39 -7.913186 2 C s 358 6.089726 13 C s 184 4.066991 7 C s 263 -2.887641 10 C s 267 2.699104 10 C s 290 -2.617417 10 C dzz 31 2.528237 2 C s 285 -2.468236 10 C dxx 354 2.448840 13 C s Vector 461 Occ=0.000000D+00 E= 3.600915D+01 MO Center= -2.4D-01, -9.1D-02, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.497411 13 C s 97 -8.783442 4 C s 39 8.010364 2 C s 184 -3.634096 7 C s 350 -3.134294 13 C s 375 -2.945171 13 C dyy 377 -2.946979 13 C dzz 372 -2.916008 13 C dxx 89 2.510967 4 C s 111 2.421708 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635802D+01 MO Center= -3.2D-01, -1.8D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.799028 4 C s 358 8.141119 13 C s 184 -6.978172 7 C s 39 -5.511046 2 C s 271 -5.098168 10 C s 89 -3.166420 4 C s 116 -3.035291 4 C dzz 114 -2.964371 4 C dyy 111 -2.928401 4 C dxx 93 2.404069 4 C s Vector 463 Occ=0.000000D+00 E= 3.638606D+01 MO Center= 6.0D-01, -1.6D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.232106 7 C s 271 -11.980056 10 C s 358 4.796163 13 C s 39 -3.414581 2 C s 176 -3.220331 7 C s 201 -3.127306 7 C dyy 198 -3.100657 7 C dxx 263 3.072349 10 C s 97 -3.056966 4 C s 203 -3.058757 7 C dzz Vector 464 Occ=0.000000D+00 E= 8.518196D+01 MO Center= -8.1D-01, 1.2D+00, -6.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.923375 10 C s 101 4.086102 4 C s 188 -3.647533 7 C s 64 -3.510723 3 F s 68 -3.426242 3 F s 60 2.852847 3 F s 6 2.697883 1 F s 10 2.679131 1 F s 362 -2.500793 13 C s 2 -2.204974 1 F s Vector 465 Occ=0.000000D+00 E= 8.527040D+01 MO Center= 9.8D-01, 4.8D-02, 2.0D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.909566 15 F s 412 3.750038 15 F s 275 -3.432530 10 C s 408 -3.064728 15 F s 445 -2.716163 16 F s 441 -2.623863 16 F s 188 2.317615 7 C s 437 2.154926 16 F s 407 2.006449 15 F s 300 1.788409 11 F s Vector 466 Occ=0.000000D+00 E= 8.542667D+01 MO Center= 2.8D-01, -5.6D-01, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.154717 4 C s 387 -3.730986 14 F s 383 -3.529011 14 F s 379 2.889831 14 F s 416 2.300204 15 F s 43 -2.223217 2 C s 412 2.178121 15 F s 445 1.987138 16 F s 441 1.961832 16 F s 378 -1.888695 14 F s Vector 467 Occ=0.000000D+00 E= 8.577731D+01 MO Center= -2.0D-01, -1.4D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.537107 6 F s 151 3.249287 6 F s 300 2.841435 11 F s 147 -2.654444 6 F s 296 2.590171 11 F s 188 -2.251614 7 C s 292 -2.120647 11 F s 68 -2.085059 3 F s 64 -2.051111 3 F s 43 -1.946366 2 C s Vector 468 Occ=0.000000D+00 E= 8.607549D+01 MO Center= -3.6D-01, 4.4D-01, -7.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.297902 9 F s 43 3.076256 2 C s 10 2.950448 1 F s 6 2.777290 1 F s 238 2.581020 9 F s 68 2.253472 3 F s 2 -2.239405 1 F s 234 -2.167214 9 F s 362 -2.065811 13 C s 64 1.982050 3 F s Vector 469 Occ=0.000000D+00 E= 8.623185D+01 MO Center= 4.7D-01, -7.1D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.574188 11 F s 296 2.821953 11 F s 329 -2.612286 12 F s 155 -2.494064 6 F s 292 -2.352240 11 F s 43 2.316481 2 C s 126 2.181077 5 F s 325 -2.023195 12 F s 213 1.981148 8 F s 151 -1.968250 6 F s Vector 470 Occ=0.000000D+00 E= 8.638778D+01 MO Center= -3.6D-02, -2.7D-01, -3.8D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.719139 8 F s 275 -3.645158 10 C s 10 3.078896 1 F s 209 2.848082 8 F s 188 2.591324 7 C s 6 2.547971 1 F s 205 -2.383407 8 F s 362 2.157966 13 C s 2 -2.103548 1 F s 387 2.062645 14 F s Vector 471 Occ=0.000000D+00 E= 8.652035D+01 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.207376 16 F s 441 3.586624 16 F s 362 2.990573 13 C s 437 -2.927353 16 F s 101 -2.801212 4 C s 242 2.768777 9 F s 387 2.652536 14 F s 188 2.334257 7 C s 383 2.290973 14 F s 238 2.160733 9 F s Vector 472 Occ=0.000000D+00 E= 8.692204D+01 MO Center= 1.7D-01, -4.5D-01, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.194212 7 C s 101 -9.050639 4 C s 275 -8.538333 10 C s 213 2.922758 8 F s 126 -2.810958 5 F s 242 2.765333 9 F s 209 2.568948 8 F s 238 2.444493 9 F s 329 -2.448802 12 F s 122 -2.295759 5 F s Vector 473 Occ=0.000000D+00 E= 8.707753D+01 MO Center= -1.5D-01, -2.2D-02, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.615362 10 C s 101 11.186456 4 C s 43 -5.747205 2 C s 362 5.260965 13 C s 126 4.216149 5 F s 329 -3.923137 12 F s 122 3.136485 5 F s 325 -2.945833 12 F s 97 -2.631042 4 C s 118 -2.614787 5 F s Vector 474 Occ=0.000000D+00 E= 8.721806D+01 MO Center= 3.2D-01, -1.3D-01, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.051860 7 C s 362 -5.088691 13 C s 275 3.990278 10 C s 184 -3.950162 7 C s 43 -3.776301 2 C s 242 3.525479 9 F s 329 3.519398 12 F s 213 3.417579 8 F s 126 2.902805 5 F s 325 2.533781 12 F s center of mass -------------- x = 0.03820763 y = -0.00230696 z = 0.03312552 moments of inertia (a.u.) ------------------ 3455.098395569929 323.151863069256 -783.832698314782 323.151863069256 3957.157487256166 237.511049825147 -783.832698314782 237.511049825147 2945.668194715442 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.684030 -1.203730 -1.203730 1.723430 1 0 1 0 0.105187 -0.401837 -0.401837 0.908861 1 0 0 1 -0.078955 -1.340592 -1.340592 2.602230 2 2 0 0 -60.251719 -449.419340 -449.419340 838.586962 2 1 1 0 -1.495441 79.913182 79.913182 -161.321805 2 1 0 1 1.940343 -190.659304 -190.659304 383.258952 2 0 2 0 -65.709198 -324.463526 -324.463526 583.217853 2 0 1 1 -0.596988 58.022518 58.022518 -116.642024 2 0 0 2 -65.199372 -566.743545 -566.743545 1068.287717 Line search: step= 1.00 grad=-1.1D-05 hess= 2.5D-06 energy= -1289.819222 mode=downhill new step= 2.08 predicted energy= -1289.819225 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.57700956 1.83571705 0.11890257 2 C 6.0000 -1.73345609 1.18539642 -1.05599363 3 F 9.0000 -1.09743041 1.87527477 -2.02763953 4 C 6.0000 -1.17461164 -0.25010556 -0.95943485 5 F 9.0000 -1.79754162 -0.86621499 0.07189172 6 F 9.0000 -1.54333627 -0.87626149 -2.10509295 7 C 6.0000 0.36325638 -0.48657927 -0.82482059 8 F 9.0000 0.54460007 -1.82498690 -0.83968522 9 F 9.0000 0.95756804 0.03571891 -1.91692312 10 C 6.0000 1.14984263 0.08003885 0.40531557 11 F 9.0000 2.42661464 -0.32791988 0.23720006 12 F 9.0000 1.12057431 1.42537402 0.36082311 13 C 6.0000 0.72100627 -0.36407074 1.83656341 14 F 9.0000 0.61899942 -1.69138351 1.91441813 15 F 9.0000 1.65173766 0.04633051 2.70150430 16 F 9.0000 -0.44384053 0.18538281 2.17847390 17 H 1.0000 -2.79638238 1.12220271 -1.29238493 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.2719870153 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.7163713279 0.8760060664 2.5742812580 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 248.7 Time prior to 1st pass: 248.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8191961772 -2.78D+03 9.19D-05 1.76D-04 250.5 d= 0,ls=0.0,diis 2 -1289.8192258348 -2.97D-05 5.26D-06 2.86D-06 252.4 d= 0,ls=0.0,diis 3 -1289.8192259837 -1.49D-07 2.42D-06 2.37D-06 254.2 Total DFT energy = -1289.819225983654 One electron energy = -4755.850582176618 Coulomb energy = 2119.427786324169 Exchange-Corr. energy = -142.668417146479 Nuclear repulsion energy = 1489.271987015273 Numeric. integr. density = 130.000006737843 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475969D+01 MO Center= 6.2D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466844 14 F s 387 0.027561 14 F s Vector 2 Occ=2.000000D+00 E=-2.475923D+01 MO Center= -4.4D-01, 1.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466806 16 F s 445 0.028079 16 F s Vector 3 Occ=2.000000D+00 E=-2.475733D+01 MO Center= 1.7D+00, 4.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548715 15 F s 408 0.466897 15 F s 275 -0.026569 10 C s 416 0.026276 15 F s Vector 4 Occ=2.000000D+00 E=-2.475703D+01 MO Center= 1.1D+00, 1.4D+00, 3.6D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548756 12 F s 321 0.466691 12 F s 275 0.056532 10 C s 329 0.031937 12 F s 362 -0.028976 13 C s Vector 5 Occ=2.000000D+00 E=-2.475630D+01 MO Center= -1.8D+00, -8.7D-01, 7.2D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466697 5 F s 101 0.057816 4 C s 126 0.031750 5 F s 43 -0.028640 2 C s Vector 6 Occ=2.000000D+00 E=-2.475371D+01 MO Center= 2.4D+00, -3.3D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.043656 10 C s 300 0.029759 11 F s Vector 7 Occ=2.000000D+00 E=-2.475310D+01 MO Center= 9.6D-01, 3.6D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052104 7 C s 242 0.031642 9 F s Vector 8 Occ=2.000000D+00 E=-2.475287D+01 MO Center= -1.5D+00, -9.2D-01, -2.1D+00, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.536794 6 F s 147 0.456623 6 F s 204 -0.113886 8 F s 205 -0.096846 8 F s 101 0.047236 4 C s 155 0.028663 6 F s 188 -0.028530 7 C s Vector 9 Occ=2.000000D+00 E=-2.475286D+01 MO Center= 4.5D-01, -1.8D+00, -8.9D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.536806 8 F s 205 0.456557 8 F s 146 0.113878 6 F s 147 0.096884 6 F s 188 0.048241 7 C s 213 0.031079 8 F s Vector 10 Occ=2.000000D+00 E=-2.474124D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548677 3 F s 60 0.466852 3 F s 68 0.026122 3 F s Vector 11 Occ=2.000000D+00 E=-2.474120D+01 MO Center= -1.6D+00, 1.8D+00, 1.2D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548686 1 F s 2 0.466801 1 F s 10 0.027075 1 F s Vector 12 Occ=2.000000D+00 E=-1.047911D+01 MO Center= 7.2D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453208 13 C s 358 0.100254 13 C s 377 -0.026094 13 C dzz 375 -0.025306 13 C dyy 372 -0.025113 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042365D+01 MO Center= 1.1D+00, 5.8D-02, 3.6D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.554357 10 C s 263 0.444124 10 C s 175 0.111579 7 C s 271 0.099490 10 C s 176 0.089478 7 C s 290 -0.026939 10 C dzz 285 -0.025498 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042320D+01 MO Center= 3.9D-01, -4.6D-01, -7.8D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.554333 7 C s 176 0.444045 7 C s 262 -0.111646 10 C s 184 0.099754 7 C s 263 -0.089341 10 C s 198 -0.026381 7 C dxx 203 -0.025800 7 C dzz 271 -0.025819 10 C s 201 -0.025232 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041635D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565425 4 C s 89 0.452981 4 C s 97 0.106251 4 C s 111 -0.027126 4 C dxx 114 -0.026892 4 C dyy 116 -0.026276 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039496D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091482 2 C s Vector 17 Occ=2.000000D+00 E=-1.368270D+00 MO Center= 7.0D-01, -3.9D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.279939 16 F s 383 0.276906 14 F s 412 0.274434 15 F s 445 0.216417 16 F s 387 0.214510 14 F s 354 0.210353 13 C s 416 0.206514 15 F s 325 0.098037 12 F s 296 0.096855 11 F s 437 -0.094453 16 F s Vector 18 Occ=2.000000D+00 E=-1.341405D+00 MO Center= 1.1D-01, -4.9D-01, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.243017 9 F s 209 0.239238 8 F s 242 0.200809 9 F s 213 0.198582 8 F s 151 0.196387 6 F s 122 0.189940 5 F s 155 0.161942 6 F s 126 0.157140 5 F s 180 0.150488 7 C s 296 0.147411 11 F s Vector 19 Occ=2.000000D+00 E=-1.326599D+00 MO Center= 5.7D-02, 4.4D-03, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263010 12 F s 296 -0.252668 11 F s 122 0.250855 5 F s 151 0.226290 6 F s 329 -0.205728 12 F s 126 0.198514 5 F s 300 -0.199405 11 F s 155 0.181327 6 F s 101 0.138560 4 C s 267 -0.126771 10 C s Vector 20 Occ=2.000000D+00 E=-1.312614D+00 MO Center= 1.8D-01, 1.9D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.262080 8 F s 238 0.238963 9 F s 325 -0.222247 12 F s 6 -0.199687 1 F s 213 0.194232 8 F s 64 -0.182857 3 F s 242 0.183004 9 F s 329 -0.163148 12 F s 10 -0.152089 1 F s 296 -0.152834 11 F s Vector 21 Occ=2.000000D+00 E=-1.304957D+00 MO Center= -1.1D+00, 9.0D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.310897 3 F s 6 0.299986 1 F s 68 0.229434 3 F s 10 0.222230 1 F s 122 -0.208825 5 F s 151 -0.169378 6 F s 126 -0.152547 5 F s 238 0.137453 9 F s 35 0.125418 2 C s 155 -0.120679 6 F s Vector 22 Occ=2.000000D+00 E=-1.278845D+00 MO Center= 4.0D-01, -4.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.397240 16 F s 383 -0.337946 14 F s 445 0.278236 16 F s 387 -0.231941 14 F s 296 -0.177652 11 F s 325 0.146583 12 F s 437 -0.131437 16 F s 300 -0.124964 11 F s 379 0.111588 14 F s 329 0.101823 12 F s Vector 23 Occ=2.000000D+00 E=-1.274035D+00 MO Center= 1.1D+00, -3.6D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.469381 15 F s 416 0.327877 15 F s 383 -0.286615 14 F s 387 -0.205456 14 F s 441 -0.157312 16 F s 408 -0.154908 15 F s 445 -0.111136 16 F s 275 -0.108365 10 C s 407 -0.100678 15 F s 379 0.094873 14 F s Vector 24 Occ=2.000000D+00 E=-1.268315D+00 MO Center= -1.8D-01, -5.9D-01, -7.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.282643 6 F s 209 -0.258134 8 F s 122 -0.230466 5 F s 238 0.229160 9 F s 155 0.211916 6 F s 213 -0.191682 8 F s 242 0.173519 9 F s 126 -0.169803 5 F s 296 -0.157840 11 F s 325 0.141850 12 F s Vector 25 Occ=2.000000D+00 E=-1.264611D+00 MO Center= 3.1D-01, -4.7D-02, 4.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.305793 11 F s 325 -0.258224 12 F s 151 0.245716 6 F s 122 -0.223965 5 F s 300 0.218852 11 F s 329 -0.186172 12 F s 441 0.183364 16 F s 155 0.169004 6 F s 126 -0.160344 5 F s 445 0.129829 16 F s Vector 26 Occ=2.000000D+00 E=-1.261263D+00 MO Center= 5.1D-01, -5.0D-01, -8.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.322095 8 F s 238 -0.315908 9 F s 213 0.236681 8 F s 242 -0.231351 9 F s 325 0.205934 12 F s 296 -0.191957 11 F s 122 -0.180011 5 F s 151 0.158045 6 F s 329 0.154725 12 F s 300 -0.142218 11 F s Vector 27 Occ=2.000000D+00 E=-1.249341D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.396293 1 F s 64 -0.397782 3 F s 10 0.276766 1 F s 68 -0.274972 3 F s 151 0.133252 6 F s 2 -0.130709 1 F s 60 0.131002 3 F s 122 -0.127827 5 F s 155 0.098222 6 F s 126 -0.096972 5 F s Vector 28 Occ=2.000000D+00 E=-8.604959D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288967 7 C s 267 0.265186 10 C s 93 0.244358 4 C s 275 -0.180787 10 C s 101 -0.161481 4 C s 43 0.153992 2 C s 362 0.144429 13 C s 354 0.135285 13 C s 188 -0.123207 7 C s 35 0.120881 2 C s Vector 29 Occ=2.000000D+00 E=-8.216238D-01 MO Center= -3.0D-01, 1.3D-01, -8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275186 4 C s 267 -0.254025 10 C s 35 0.241210 2 C s 354 -0.218271 13 C s 101 -0.189379 4 C s 275 0.172741 10 C s 151 -0.119408 6 F s 296 0.108201 11 F s 122 -0.104481 5 F s 155 -0.102567 6 F s Vector 30 Occ=2.000000D+00 E=-7.755662D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.328430 7 C s 180 -0.293544 7 C s 35 0.253442 2 C s 354 0.248752 13 C s 362 -0.198599 13 C s 238 0.114299 9 F s 209 0.113147 8 F s 270 0.111908 10 C pz 213 0.104991 8 F s 412 -0.104236 15 F s Vector 31 Occ=2.000000D+00 E=-7.336298D-01 MO Center= 3.8D-02, -2.8D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.478389 10 C s 101 -0.345049 4 C s 362 -0.319970 13 C s 354 0.242116 13 C s 43 0.223406 2 C s 35 -0.200506 2 C s 267 -0.201505 10 C s 93 0.183214 4 C s 181 -0.123625 7 C px 412 -0.098627 15 F s Vector 32 Occ=2.000000D+00 E=-6.961735D-01 MO Center= 1.6D-01, -1.8D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.461099 7 C s 101 0.420310 4 C s 275 0.350278 10 C s 93 -0.170915 4 C s 180 0.168809 7 C s 362 -0.161209 13 C s 43 -0.145149 2 C s 354 0.140587 13 C s 267 -0.137931 10 C s 35 0.127694 2 C s Vector 33 Occ=2.000000D+00 E=-6.636856D-01 MO Center= 3.9D-04, -1.0D-01, 4.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.272620 4 C s 188 -0.242941 7 C s 275 0.185228 10 C s 43 -0.182641 2 C s 270 0.132141 10 C pz 357 -0.117204 13 C pz 94 0.112722 4 C px 125 0.111693 5 F pz 35 0.110396 2 C s 93 -0.107562 4 C s Vector 34 Occ=2.000000D+00 E=-6.538557D-01 MO Center= 8.7D-01, -1.6D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.197988 13 C s 188 0.188221 7 C s 275 0.150872 10 C s 413 0.136539 15 F px 415 0.115808 15 F pz 268 -0.112699 10 C px 357 -0.111223 13 C pz 412 0.111542 15 F s 327 0.106632 12 F py 416 0.106593 15 F s Vector 35 Occ=2.000000D+00 E=-6.514760D-01 MO Center= 4.5D-01, -2.0D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.348454 7 C s 275 -0.296981 10 C s 442 0.186974 16 F px 327 -0.142622 12 F py 446 0.140110 16 F px 356 0.131807 13 C py 438 0.130046 16 F px 385 -0.129074 14 F py 445 -0.125278 16 F s 355 -0.124351 13 C px Vector 36 Occ=2.000000D+00 E=-6.406577D-01 MO Center= -3.1D-01, -4.0D-01, -1.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.396825 4 C s 43 -0.276223 2 C s 211 -0.160815 8 F py 125 0.133095 5 F pz 97 0.129830 4 C s 215 -0.127507 8 F py 442 -0.121642 16 F px 385 0.120252 14 F py 182 0.114340 7 C py 207 -0.111726 8 F py Vector 37 Occ=2.000000D+00 E=-6.339336D-01 MO Center= -1.9D-01, 1.8D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.320044 7 C s 275 -0.313472 10 C s 9 -0.132549 1 F pz 37 0.132746 2 C py 184 0.122234 7 C s 39 -0.121288 2 C s 95 -0.117600 4 C py 385 0.115076 14 F py 13 -0.107597 1 F pz 101 -0.096943 4 C s Vector 38 Occ=2.000000D+00 E=-6.310697D-01 MO Center= -3.3D-01, -2.1D-01, 1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190557 4 C s 96 -0.151150 4 C pz 413 0.121329 15 F px 154 0.116482 6 F pz 153 0.115636 6 F py 355 -0.109037 13 C px 415 0.108290 15 F pz 188 -0.105034 7 C s 416 0.103721 15 F s 123 -0.102983 5 F px Vector 39 Occ=2.000000D+00 E=-6.134753D-01 MO Center= -2.9D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.216522 10 C s 67 0.127078 3 F pz 183 0.110735 7 C pz 124 -0.110051 5 F py 38 -0.108134 2 C pz 327 0.107896 12 F py 43 -0.106965 2 C s 154 0.103981 6 F pz 362 -0.102690 13 C s 68 -0.101759 3 F s Vector 40 Occ=2.000000D+00 E=-6.088434D-01 MO Center= 6.9D-01, 2.4D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225648 11 F px 301 0.166305 11 F px 293 0.155607 11 F px 268 -0.154249 10 C px 101 -0.137686 4 C s 275 0.134497 10 C s 327 -0.134115 12 F py 300 0.125103 11 F s 43 0.111521 2 C s 188 -0.106961 7 C s Vector 41 Occ=2.000000D+00 E=-6.011368D-01 MO Center= -4.8D-02, -9.6D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231112 4 C s 241 -0.183955 9 F pz 211 0.180647 8 F py 188 -0.157066 7 C s 245 -0.134869 9 F pz 9 0.133969 1 F pz 182 -0.131169 7 C py 215 0.128872 8 F py 237 -0.126958 9 F pz 207 0.124362 8 F py Vector 42 Occ=2.000000D+00 E=-5.893646D-01 MO Center= -8.3D-01, 7.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.191640 2 C px 67 0.170770 3 F pz 7 0.152078 1 F px 43 -0.148509 2 C s 71 0.135820 3 F pz 39 -0.133659 2 C s 32 0.129494 2 C px 11 0.128554 1 F px 211 0.128020 8 F py 188 -0.120252 7 C s Vector 43 Occ=2.000000D+00 E=-5.874058D-01 MO Center= -1.2D+00, 6.5D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.200478 7 C s 9 -0.176100 1 F pz 38 0.164405 2 C pz 275 -0.144850 10 C s 65 0.140923 3 F px 154 0.140066 6 F pz 8 -0.134868 1 F py 13 -0.131949 1 F pz 96 -0.126945 4 C pz 5 -0.121125 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287086D-01 MO Center= 1.1D+00, -1.2D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.345034 10 C s 188 -0.275697 7 C s 101 0.194820 4 C s 326 0.194340 12 F px 362 -0.178998 13 C s 330 0.171022 12 F px 298 0.158690 11 F py 415 -0.156769 15 F pz 302 0.136841 11 F py 322 0.136312 12 F px Vector 45 Occ=2.000000D+00 E=-5.224477D-01 MO Center= -2.0D-02, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.228244 4 C s 43 -0.163753 2 C s 444 0.160034 16 F pz 152 -0.153730 6 F px 299 0.154360 11 F pz 123 -0.147866 5 F px 239 -0.148435 9 F px 448 0.145214 16 F pz 127 -0.136112 5 F px 303 0.134333 11 F pz Vector 46 Occ=2.000000D+00 E=-5.150818D-01 MO Center= 3.0D-01, -4.9D-01, 1.3D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.458405 7 C s 275 -0.298763 10 C s 443 -0.214487 16 F py 101 -0.207057 4 C s 447 -0.182304 16 F py 384 -0.181234 14 F px 278 0.167686 10 C pz 386 0.155209 14 F pz 388 -0.150004 14 F px 439 -0.149957 16 F py Vector 47 Occ=2.000000D+00 E=-5.148298D-01 MO Center= 5.2D-01, -3.2D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.245369 4 C s 188 -0.227932 7 C s 444 -0.219327 16 F pz 414 -0.191838 15 F py 448 -0.182144 16 F pz 418 -0.162642 15 F py 440 -0.152597 16 F pz 386 0.151044 14 F pz 410 -0.133836 15 F py 413 0.130226 15 F px Vector 48 Occ=2.000000D+00 E=-5.067215D-01 MO Center= -2.1D-01, -2.3D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191452 14 F px 153 0.169545 6 F py 388 0.164256 14 F px 157 0.146929 6 F py 8 0.136328 1 F py 380 0.133790 14 F px 12 0.120222 1 F py 149 0.117965 6 F py 212 0.113347 8 F pz 124 0.109881 5 F py Vector 49 Occ=2.000000D+00 E=-5.015710D-01 MO Center= -9.5D-02, 3.3D-01, -2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.420406 4 C s 188 -0.419759 7 C s 328 0.234138 12 F pz 189 0.211303 7 C px 332 0.207143 12 F pz 102 0.181514 4 C px 324 0.163781 12 F pz 124 -0.162043 5 F py 8 -0.137316 1 F py 128 -0.137651 5 F py Vector 50 Occ=2.000000D+00 E=-4.926790D-01 MO Center= 1.3D-01, 6.1D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.300214 7 C s 101 -0.199229 4 C s 66 -0.153986 3 F py 328 -0.154271 12 F pz 210 0.150816 8 F px 70 -0.136103 3 F py 332 -0.136049 12 F pz 275 -0.135184 10 C s 214 0.126682 8 F px 386 -0.115110 14 F pz Vector 51 Occ=2.000000D+00 E=-4.873548D-01 MO Center= -9.5D-01, -4.0D-01, -8.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.477146 10 C s 188 -0.349463 7 C s 362 -0.245931 13 C s 101 0.241517 4 C s 152 0.213632 6 F px 123 -0.192252 5 F px 156 0.180584 6 F px 153 -0.176634 6 F py 127 -0.169759 5 F px 124 0.155899 5 F py Vector 52 Occ=2.000000D+00 E=-4.852534D-01 MO Center= 7.4D-01, -5.8D-02, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.574586 4 C s 43 -0.307351 2 C s 299 -0.236137 11 F pz 239 -0.219226 9 F px 303 -0.206433 11 F pz 243 -0.191379 9 F px 295 -0.164942 11 F pz 275 -0.159774 10 C s 235 -0.153342 9 F px 444 -0.151587 16 F pz Vector 53 Occ=2.000000D+00 E=-4.801300D-01 MO Center= 1.5D-01, -1.2D-01, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.362074 10 C s 188 -0.285999 7 C s 386 -0.173006 14 F pz 390 -0.159474 14 F pz 413 -0.152590 15 F px 414 -0.143641 15 F py 212 0.141337 8 F pz 216 0.130774 8 F pz 65 -0.126088 3 F px 417 -0.123135 15 F px Vector 54 Occ=2.000000D+00 E=-4.737809D-01 MO Center= 3.7D-01, -2.3D-01, 6.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.314425 10 C s 188 -0.226757 7 C s 210 0.212263 8 F px 214 0.181863 8 F px 362 -0.173707 13 C s 206 0.148135 8 F px 443 0.144548 16 F py 239 -0.135586 9 F px 447 0.125231 16 F py 65 -0.120913 3 F px Vector 55 Occ=2.000000D+00 E=-4.714163D-01 MO Center= -5.9D-02, 4.3D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.181174 1 F px 413 0.163192 15 F px 275 0.161970 10 C s 11 0.157556 1 F px 65 -0.144015 3 F px 417 0.137750 15 F px 299 -0.132618 11 F pz 69 -0.128451 3 F px 3 0.126463 1 F px 101 0.121038 4 C s Vector 56 Occ=2.000000D+00 E=-4.657581D-01 MO Center= -1.7D-01, -3.3D-01, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.348303 7 C s 152 -0.167352 6 F px 101 -0.148855 4 C s 156 -0.148250 6 F px 210 0.144679 8 F px 153 -0.139869 6 F py 326 0.136635 12 F px 241 -0.132059 9 F pz 157 -0.125920 6 F py 214 0.125250 8 F px Vector 57 Occ=2.000000D+00 E=-4.636201D-01 MO Center= 6.2D-01, -2.5D-01, 2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.231302 11 F py 302 0.205462 11 F py 188 0.193210 7 C s 414 -0.164843 15 F py 294 0.161441 11 F py 275 -0.146018 10 C s 418 -0.145465 15 F py 152 0.129682 6 F px 125 -0.128568 5 F pz 384 -0.127036 14 F px Vector 58 Occ=2.000000D+00 E=-4.576321D-01 MO Center= 6.1D-01, -2.0D-01, 2.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.213924 4 C s 326 0.200119 12 F px 240 -0.183557 9 F py 330 0.181823 12 F px 298 -0.164154 11 F py 244 -0.162712 9 F py 302 -0.144804 11 F py 322 0.140188 12 F px 210 -0.131802 8 F px 43 -0.130927 2 C s Vector 59 Occ=2.000000D+00 E=-4.572827D-01 MO Center= 1.8D-01, 1.4D-01, -3.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.475728 10 C s 212 -0.200299 8 F pz 188 -0.197048 7 C s 240 0.191323 9 F py 362 -0.182256 13 C s 216 -0.176907 8 F pz 244 0.168466 9 F py 326 0.165265 12 F px 330 0.145999 12 F px 208 -0.140114 8 F pz Vector 60 Occ=2.000000D+00 E=-4.532195D-01 MO Center= 1.7D-01, 4.0D-02, 5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191461 4 C s 384 0.178137 14 F px 188 -0.176034 7 C s 414 0.164544 15 F py 388 0.159302 14 F px 66 -0.148848 3 F py 443 -0.149335 16 F py 418 0.146515 15 F py 447 -0.136865 16 F py 70 -0.130536 3 F py Vector 61 Occ=2.000000D+00 E=-4.502389D-01 MO Center= -3.8D-01, 1.1D-01, 2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.267112 4 C s 188 -0.174676 7 C s 362 -0.156496 13 C s 414 0.153542 15 F py 275 0.144895 10 C s 418 0.138045 15 F py 444 -0.136789 16 F pz 384 0.128178 14 F px 212 0.125306 8 F pz 448 -0.123566 16 F pz Vector 62 Occ=2.000000D+00 E=-4.470067D-01 MO Center= -1.3D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.216664 3 F pz 8 0.204601 1 F py 71 -0.189894 3 F pz 9 -0.188505 1 F pz 12 0.183029 1 F py 13 -0.164106 1 F pz 63 -0.149989 3 F pz 4 0.143416 1 F py 66 -0.141372 3 F py 153 -0.134338 6 F py Vector 63 Occ=2.000000D+00 E=-4.302934D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193425 10 C s 7 0.158487 1 F px 239 -0.144843 9 F px 101 -0.140490 4 C s 11 0.138736 1 F px 123 0.138006 5 F px 243 -0.135321 9 F px 444 0.128442 16 F pz 127 0.121523 5 F px 65 0.116444 3 F px Vector 64 Occ=2.000000D+00 E=-3.980833D-01 MO Center= 2.8D-01, 2.3D-01, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172206 10 C pz 328 -0.159966 12 F pz 299 -0.152759 11 F pz 332 -0.152242 12 F pz 303 -0.149740 11 F pz 362 0.132536 13 C s 188 -0.128122 7 C s 357 -0.118653 13 C pz 266 0.117262 10 C pz 65 -0.115043 3 F px Vector 65 Occ=2.000000D+00 E=-3.768128D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.193401 4 C s 43 -0.164581 2 C s 181 -0.151026 7 C px 94 0.144273 4 C px 95 -0.137804 4 C py 65 0.121967 3 F px 99 -0.120821 4 C py 275 -0.119351 10 C s 7 0.118226 1 F px 239 0.116504 9 F px Vector 66 Occ=0.000000D+00 E=-1.582247D-02 MO Center= -1.3D+00, 9.3D-01, -9.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.628839 4 C s 43 -2.762841 2 C s 468 1.955666 17 H s 188 -1.804387 7 C s 275 -1.257039 10 C s 102 0.767822 4 C px 189 0.762474 7 C px 362 0.714282 13 C s 45 0.623710 2 C py 467 0.542885 17 H s Vector 67 Occ=0.000000D+00 E=-1.277077D-02 MO Center= -9.2D-02, -2.0D-01, -7.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.994482 2 C s 362 1.888643 13 C s 188 -1.565037 7 C s 101 -1.226516 4 C s 275 -1.037357 10 C s 103 -0.680787 4 C py 278 -0.600715 10 C pz 184 0.507327 7 C s 45 -0.488887 2 C py 365 -0.469324 13 C pz Vector 68 Occ=0.000000D+00 E=-4.286553D-03 MO Center= -2.5D+00, -2.9D-03, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.925524 17 H s 43 -2.530453 2 C s 188 -1.609397 7 C s 101 1.270894 4 C s 44 1.154325 2 C px 362 0.688401 13 C s 39 -0.560582 2 C s 190 -0.551987 7 C py 467 0.521290 17 H s 333 0.411060 12 F s Vector 69 Occ=0.000000D+00 E= 1.172852D-02 MO Center= 4.8D-01, 1.4D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.111418 10 C s 362 -3.027609 13 C s 43 -2.499719 2 C s 358 -1.495050 13 C s 276 -1.347207 10 C px 188 -1.303798 7 C s 277 -0.828845 10 C py 420 0.777710 15 F s 189 -0.706636 7 C px 468 0.602806 17 H s Vector 70 Occ=0.000000D+00 E= 3.072110D-02 MO Center= -5.3D-01, -6.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.789020 4 C s 43 -4.534073 2 C s 103 1.857351 4 C py 102 1.323986 4 C px 45 1.300613 2 C py 44 -1.272193 2 C px 362 -1.243368 13 C s 191 1.178028 7 C pz 275 -0.885595 10 C s 184 -0.668462 7 C s Vector 71 Occ=0.000000D+00 E= 3.692378D-02 MO Center= -9.7D-01, 7.9D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.960727 4 C s 188 -5.025185 7 C s 43 -2.207173 2 C s 362 1.862341 13 C s 45 1.580732 2 C py 103 1.305091 4 C py 190 -1.265017 7 C py 39 1.204231 2 C s 358 1.028998 13 C s 72 -0.980188 3 F s Vector 72 Occ=0.000000D+00 E= 4.073668D-02 MO Center= 6.5D-01, -1.0D-01, 9.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.333790 13 C s 275 6.839002 10 C s 188 4.957135 7 C s 101 -3.533003 4 C s 365 3.122523 13 C pz 278 2.624174 10 C pz 358 1.639852 13 C s 190 1.549059 7 C py 277 -1.317113 10 C py 276 -1.266606 10 C px Vector 73 Occ=0.000000D+00 E= 5.037613D-02 MO Center= 1.7D-01, -1.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.556106 10 C s 188 -9.143826 7 C s 43 8.917107 2 C s 101 -5.254260 4 C s 362 -3.843832 13 C s 103 -3.535373 4 C py 191 -3.078171 7 C pz 276 -2.402947 10 C px 45 -2.020795 2 C py 468 -1.565952 17 H s Vector 74 Occ=0.000000D+00 E= 5.217151D-02 MO Center= -6.3D-03, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.630608 4 C s 275 -6.043661 10 C s 43 -5.178286 2 C s 362 3.367899 13 C s 103 1.897917 4 C py 277 1.582674 10 C py 276 1.488047 10 C px 363 1.484428 13 C px 468 1.363389 17 H s 190 -1.205559 7 C py Vector 75 Occ=0.000000D+00 E= 6.566638D-02 MO Center= 2.4D-01, 2.4D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.760578 10 C s 362 -4.076144 13 C s 276 -2.208361 10 C px 189 -1.622855 7 C px 102 -1.505153 4 C px 45 1.219426 2 C py 101 -1.095267 4 C s 365 1.085687 13 C pz 271 -1.017105 10 C s 46 -0.863638 2 C pz Vector 76 Occ=0.000000D+00 E= 6.861819D-02 MO Center= 7.8D-02, -5.8D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.272463 7 C s 101 -17.667793 4 C s 275 -14.260652 10 C s 43 6.908500 2 C s 102 -4.273125 4 C px 362 4.181286 13 C s 276 3.599346 10 C px 190 3.240129 7 C py 191 3.024888 7 C pz 103 -2.922202 4 C py Vector 77 Occ=0.000000D+00 E= 7.254224D-02 MO Center= -4.0D-01, -4.9D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.508415 4 C s 188 -7.431251 7 C s 275 6.633939 10 C s 362 -4.365277 13 C s 43 -3.922357 2 C s 104 2.956073 4 C pz 191 -2.639021 7 C pz 103 1.831303 4 C py 277 -1.582337 10 C py 102 1.569069 4 C px Vector 78 Occ=0.000000D+00 E= 7.635865D-02 MO Center= -4.2D-01, 3.7D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.106889 4 C s 43 -14.558534 2 C s 188 -8.147053 7 C s 103 4.184140 4 C py 45 3.284668 2 C py 468 3.040987 17 H s 275 2.836302 10 C s 190 -1.851947 7 C py 364 -1.712554 13 C py 97 -1.595197 4 C s Vector 79 Occ=0.000000D+00 E= 9.012654D-02 MO Center= 1.5D-01, -5.6D-01, -5.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.122016 2 C s 275 -1.799705 10 C s 104 1.723530 4 C pz 276 1.708895 10 C px 363 -1.599223 13 C px 102 1.368750 4 C px 190 -1.357423 7 C py 364 1.280774 13 C py 46 -1.212882 2 C pz 191 1.146676 7 C pz Vector 80 Occ=0.000000D+00 E= 9.627218D-02 MO Center= 5.2D-02, -9.6D-02, 3.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.839319 2 C s 188 -3.748182 7 C s 362 3.351378 13 C s 468 -2.844619 17 H s 277 -2.767020 10 C py 101 -2.450295 4 C s 275 2.075127 10 C s 365 -1.987265 13 C pz 184 -1.886669 7 C s 45 -1.702787 2 C py Vector 81 Occ=0.000000D+00 E= 9.893910D-02 MO Center= -3.2D-01, 1.1D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.449252 2 C s 275 -4.468672 10 C s 362 3.528879 13 C s 277 3.332881 10 C py 191 2.696937 7 C pz 101 -2.654454 4 C s 102 2.607903 4 C px 45 -2.493147 2 C py 189 2.042138 7 C px 104 -1.976861 4 C pz Vector 82 Occ=0.000000D+00 E= 1.035742D-01 MO Center= -6.0D-01, 3.8D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.538966 4 C s 275 -9.136214 10 C s 102 4.882456 4 C px 44 -4.735198 2 C px 468 -3.827435 17 H s 276 2.946185 10 C px 277 2.450683 10 C py 278 2.406149 10 C pz 190 1.431187 7 C py 159 -1.383697 6 F s Vector 83 Occ=0.000000D+00 E= 1.060152D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.431700 4 C s 188 -12.830390 7 C s 43 -10.627892 2 C s 468 4.776149 17 H s 102 4.281886 4 C px 189 3.857377 7 C px 275 -3.176394 10 C s 276 2.128263 10 C px 278 2.099926 10 C pz 104 -1.900306 4 C pz Vector 84 Occ=0.000000D+00 E= 1.101991D-01 MO Center= -5.2D-01, 9.5D-02, 1.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.985034 10 C s 362 -12.128925 13 C s 188 -6.691115 7 C s 468 -4.399986 17 H s 365 3.945888 13 C pz 104 -3.053776 4 C pz 101 2.556570 4 C s 102 -2.218348 4 C px 44 -2.128360 2 C px 271 2.051645 10 C s Vector 85 Occ=0.000000D+00 E= 1.165465D-01 MO Center= -7.4D-01, 2.3D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.834448 10 C s 188 -2.869493 7 C s 103 -2.246086 4 C py 278 -2.164457 10 C pz 362 -2.134612 13 C s 43 -1.847257 2 C s 277 -1.658467 10 C py 468 1.656009 17 H s 276 -1.547315 10 C px 365 1.460556 13 C pz Vector 86 Occ=0.000000D+00 E= 1.184843D-01 MO Center= -1.1D+00, 6.7D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.891813 4 C s 43 -10.915007 2 C s 45 4.655515 2 C py 468 -4.204610 17 H s 103 3.833799 4 C py 102 -3.671487 4 C px 44 -3.418855 2 C px 362 3.301627 13 C s 46 -2.200215 2 C pz 276 -1.349669 10 C px Vector 87 Occ=0.000000D+00 E= 1.289448D-01 MO Center= 2.6D-01, 1.0D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.106480 10 C s 188 -21.816556 7 C s 362 -21.772863 13 C s 101 19.470093 4 C s 43 -12.905000 2 C s 191 -7.048030 7 C pz 278 6.551642 10 C pz 365 4.900593 13 C pz 276 -4.779509 10 C px 103 4.728328 4 C py Vector 88 Occ=0.000000D+00 E= 1.410058D-01 MO Center= 4.8D-01, -1.1D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.204067 4 C s 188 -18.228380 7 C s 189 14.355906 7 C px 275 -7.238025 10 C s 102 6.951989 4 C px 278 4.020035 10 C pz 276 -3.982310 10 C px 43 -3.857217 2 C s 103 -3.303769 4 C py 44 -3.087024 2 C px Vector 89 Occ=0.000000D+00 E= 1.502429D-01 MO Center= -7.6D-02, -1.6D-01, -8.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 64.005750 7 C s 275 -40.294196 10 C s 101 -15.233646 4 C s 278 11.353371 10 C pz 191 10.126612 7 C pz 102 -9.987022 4 C px 43 -9.035523 2 C s 276 8.332684 10 C px 190 6.400815 7 C py 104 -5.380341 4 C pz Vector 90 Occ=0.000000D+00 E= 1.568643D-01 MO Center= 2.5D-01, -2.1D-03, 5.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.364896 13 C s 43 -18.393211 2 C s 278 -12.757258 10 C pz 189 -9.972075 7 C px 275 -9.221995 10 C s 103 8.702040 4 C py 102 -8.320167 4 C px 365 -5.602020 13 C pz 190 -5.572498 7 C py 45 4.845335 2 C py Vector 91 Occ=0.000000D+00 E= 1.597660D-01 MO Center= 6.1D-01, -1.8D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.355631 4 C s 275 -36.784134 10 C s 188 -15.735684 7 C s 362 15.589303 13 C s 189 12.335104 7 C px 277 7.672383 10 C py 102 7.631011 4 C px 191 7.018461 7 C pz 43 -5.834103 2 C s 190 -5.168165 7 C py Vector 92 Occ=0.000000D+00 E= 1.651537D-01 MO Center= 3.6D-01, 4.0D-03, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.240670 2 C s 275 -15.906162 10 C s 188 13.631758 7 C s 278 11.244041 10 C pz 362 -10.372150 13 C s 189 8.859599 7 C px 103 -8.258721 4 C py 101 -7.802068 4 C s 191 6.147711 7 C pz 102 6.106688 4 C px Vector 93 Occ=0.000000D+00 E= 1.718954D-01 MO Center= -4.7D-01, -2.6D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -30.459668 7 C s 43 29.685969 2 C s 101 -20.186011 4 C s 362 13.950658 13 C s 103 -11.432446 4 C py 191 -7.169945 7 C pz 45 -6.295891 2 C py 365 -4.167600 13 C pz 278 -4.114518 10 C pz 102 3.994390 4 C px Vector 94 Occ=0.000000D+00 E= 1.818671D-01 MO Center= 2.3D-01, -2.5D-01, 6.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.536830 7 C s 101 17.157081 4 C s 362 13.189357 13 C s 43 -9.207268 2 C s 278 -6.555394 10 C pz 103 4.316626 4 C py 365 -3.265186 13 C pz 190 -3.121194 7 C py 45 1.915826 2 C py 191 -1.557929 7 C pz Vector 95 Occ=0.000000D+00 E= 1.864535D-01 MO Center= -5.0D-01, 5.7D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 15.248218 13 C s 43 -13.313860 2 C s 189 -9.319875 7 C px 102 -8.698320 4 C px 188 8.609349 7 C s 101 -8.270622 4 C s 278 -7.588936 10 C pz 103 5.336069 4 C py 45 3.898901 2 C py 365 -3.795021 13 C pz Vector 96 Occ=0.000000D+00 E= 1.881701D-01 MO Center= -4.4D-02, 1.8D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 44.009062 10 C s 362 -28.640195 13 C s 188 -26.808602 7 C s 101 25.249038 4 C s 43 -8.379018 2 C s 276 -7.573444 10 C px 365 7.112717 13 C pz 102 4.453193 4 C px 278 4.054600 10 C pz 44 -3.831748 2 C px Vector 97 Occ=0.000000D+00 E= 1.997759D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.840349 4 C s 43 -29.687889 2 C s 188 -23.565868 7 C s 362 10.100630 13 C s 103 8.726300 4 C py 275 -8.019018 10 C s 45 6.414859 2 C py 102 5.653194 4 C px 278 -4.877418 10 C pz 97 -3.620413 4 C s Vector 98 Occ=0.000000D+00 E= 2.089553D-01 MO Center= -7.5D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.243796 4 C s 188 -13.670194 7 C s 43 -13.138702 2 C s 102 5.389417 4 C px 189 5.371273 7 C px 468 4.481091 17 H s 39 -4.305412 2 C s 362 -4.063381 13 C s 467 3.287366 17 H s 184 -2.848995 7 C s Vector 99 Occ=0.000000D+00 E= 2.167084D-01 MO Center= 6.9D-01, -2.8D-01, 5.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.722885 10 C s 362 -19.815729 13 C s 188 -17.459549 7 C s 43 14.425435 2 C s 101 -8.347703 4 C s 103 -5.871349 4 C py 276 -5.223662 10 C px 278 4.381844 10 C pz 365 4.303361 13 C pz 277 -3.643070 10 C py Vector 100 Occ=0.000000D+00 E= 2.213213D-01 MO Center= -4.8D-01, 5.2D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.819462 4 C s 188 -7.215777 7 C s 275 5.021813 10 C s 362 -2.847348 13 C s 271 -2.768797 10 C s 102 2.612301 4 C px 189 2.536111 7 C px 159 -1.519801 6 F s 72 -1.505769 3 F s 39 1.323360 2 C s Vector 101 Occ=0.000000D+00 E= 2.311127D-01 MO Center= 5.2D-01, -6.7D-02, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.783446 7 C s 275 -25.075760 10 C s 101 -18.170999 4 C s 43 7.884625 2 C s 191 6.304359 7 C pz 278 4.492694 10 C pz 190 3.514139 7 C py 271 -3.370883 10 C s 362 3.377949 13 C s 277 3.292812 10 C py Vector 102 Occ=0.000000D+00 E= 2.338432D-01 MO Center= -2.9D-01, 6.2D-02, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.523424 4 C s 188 -19.417101 7 C s 43 -14.621432 2 C s 189 5.320172 7 C px 102 4.733134 4 C px 45 3.403037 2 C py 358 2.905121 13 C s 184 2.752079 7 C s 275 2.709730 10 C s 103 2.594778 4 C py Vector 103 Occ=0.000000D+00 E= 2.394518D-01 MO Center= -4.1D-01, -9.3D-03, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.914832 7 C s 275 10.891215 10 C s 362 -8.613724 13 C s 101 -8.275699 4 C s 97 -6.677333 4 C s 189 -5.505502 7 C px 43 -5.401336 2 C s 39 5.259369 2 C s 102 -3.517283 4 C px 365 2.375565 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455787D-01 MO Center= 3.3D-01, -6.2D-02, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.846927 10 C s 362 -12.895979 13 C s 188 9.359585 7 C s 358 9.087180 13 C s 43 -4.921560 2 C s 365 3.862475 13 C pz 278 3.634074 10 C pz 276 -2.991631 10 C px 449 -2.937683 16 F s 420 -2.723072 15 F s Vector 105 Occ=0.000000D+00 E= 2.493383D-01 MO Center= -1.3D-01, 5.1D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.926445 4 C s 275 -15.305020 10 C s 43 -11.191705 2 C s 189 6.051151 7 C px 191 4.155557 7 C pz 277 3.901661 10 C py 358 -3.537882 13 C s 102 3.465152 4 C px 103 3.436229 4 C py 97 -2.898268 4 C s Vector 106 Occ=0.000000D+00 E= 2.513962D-01 MO Center= 5.4D-02, -4.2D-03, 5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.863159 10 C s 101 -10.342236 4 C s 43 9.388416 2 C s 188 -8.691806 7 C s 276 -2.729329 10 C px 103 -2.668554 4 C py 97 2.483219 4 C s 45 -2.231268 2 C py 278 -2.227904 10 C pz 358 -2.137548 13 C s Vector 107 Occ=0.000000D+00 E= 2.639720D-01 MO Center= -7.6D-02, -4.0D-01, 4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.220071 4 C s 188 -11.322036 7 C s 43 -9.838640 2 C s 358 6.446124 13 C s 184 -4.468000 7 C s 189 3.886149 7 C px 102 3.756977 4 C px 97 -2.801118 4 C s 246 2.198471 9 F s 275 -2.188378 10 C s Vector 108 Occ=0.000000D+00 E= 2.709479D-01 MO Center= 5.2D-01, -4.7D-01, -7.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.371278 4 C s 188 -17.423028 7 C s 43 -14.814928 2 C s 275 14.794906 10 C s 362 -9.599826 13 C s 184 6.988486 7 C s 189 3.819085 7 C px 102 3.677553 4 C px 103 3.597506 4 C py 217 -3.385559 8 F s Vector 109 Occ=0.000000D+00 E= 2.742759D-01 MO Center= 6.5D-01, 6.9D-01, 8.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.863078 7 C s 275 -14.374940 10 C s 101 -11.766344 4 C s 271 6.699221 10 C s 43 5.907687 2 C s 362 5.538765 13 C s 276 3.376045 10 C px 39 -3.177709 2 C s 97 -2.522601 4 C s 304 -2.465821 11 F s Vector 110 Occ=0.000000D+00 E= 2.805810D-01 MO Center= -7.7D-02, -4.9D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.399597 10 C s 362 -17.399260 13 C s 101 -15.450140 4 C s 189 -5.754675 7 C px 191 -5.087419 7 C pz 365 5.061588 13 C pz 276 -4.578507 10 C px 43 4.220711 2 C s 277 -4.138877 10 C py 358 3.755318 13 C s Vector 111 Occ=0.000000D+00 E= 2.924642D-01 MO Center= 4.2D-02, 3.3D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -22.732468 7 C s 101 21.976083 4 C s 275 -10.586128 10 C s 189 8.489859 7 C px 39 -8.215954 2 C s 102 6.800609 4 C px 468 4.893074 17 H s 271 -4.801513 10 C s 44 4.357090 2 C px 304 3.520189 11 F s Vector 112 Occ=0.000000D+00 E= 3.027048D-01 MO Center= -4.3D-01, -3.1D-01, -7.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.432937 7 C s 275 -16.533985 10 C s 101 -14.332908 4 C s 191 5.619389 7 C pz 278 4.607319 10 C pz 102 -4.546583 4 C px 276 4.154866 10 C px 190 3.744286 7 C py 362 -3.586326 13 C s 97 3.281403 4 C s Vector 113 Occ=0.000000D+00 E= 3.098352D-01 MO Center= 1.5D-01, -3.9D-01, 4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.419356 7 C s 275 -18.048901 10 C s 101 14.321671 4 C s 43 -9.255022 2 C s 191 6.580338 7 C pz 97 6.109119 4 C s 278 4.926735 10 C pz 362 -4.296083 13 C s 103 3.813608 4 C py 271 3.665262 10 C s Vector 114 Occ=0.000000D+00 E= 3.140667D-01 MO Center= 4.9D-02, -4.1D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.535544 7 C s 275 -9.980962 10 C s 191 3.322044 7 C pz 184 3.221249 7 C s 43 -2.963536 2 C s 190 2.928246 7 C py 358 -2.652298 13 C s 276 2.371339 10 C px 246 -2.193129 9 F s 103 2.132756 4 C py Vector 115 Occ=0.000000D+00 E= 3.174507D-01 MO Center= 3.0D-01, 3.7D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.353242 10 C s 101 -5.028059 4 C s 276 -3.297436 10 C px 184 3.185276 7 C s 39 -2.864797 2 C s 358 2.863026 13 C s 362 -2.443916 13 C s 102 -2.270247 4 C px 104 -2.242656 4 C pz 72 1.953624 3 F s Vector 116 Occ=0.000000D+00 E= 3.213638D-01 MO Center= 8.0D-01, 2.7D-01, 8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.066911 10 C s 101 -8.426800 4 C s 188 4.413916 7 C s 362 -4.200636 13 C s 276 -3.859284 10 C px 184 -3.377147 7 C s 189 -3.146676 7 C px 391 -2.678554 14 F s 271 2.380804 10 C s 333 -2.230612 12 F s Vector 117 Occ=0.000000D+00 E= 3.272437D-01 MO Center= 5.1D-01, 3.3D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.641927 10 C s 358 -3.284110 13 C s 44 2.815320 2 C px 468 2.129241 17 H s 39 -2.045114 2 C s 184 -1.942227 7 C s 97 1.737344 4 C s 103 1.725402 4 C py 190 -1.717478 7 C py 188 -1.594277 7 C s Vector 118 Occ=0.000000D+00 E= 3.303712D-01 MO Center= 3.0D-01, -4.7D-01, 8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.156873 4 C s 188 4.624383 7 C s 362 -4.015882 13 C s 43 -3.859259 2 C s 275 -3.131003 10 C s 278 2.988659 10 C pz 102 2.500551 4 C px 358 1.699187 13 C s 39 -1.660680 2 C s 191 1.618170 7 C pz Vector 119 Occ=0.000000D+00 E= 3.350243D-01 MO Center= 4.7D-01, 1.9D-01, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.182054 4 C s 362 -9.011409 13 C s 278 6.745175 10 C pz 102 3.978067 4 C px 43 -3.437563 2 C s 189 3.391425 7 C px 97 3.301331 4 C s 271 -2.474415 10 C s 159 -2.337035 6 F s 190 2.326338 7 C py Vector 120 Occ=0.000000D+00 E= 3.400105D-01 MO Center= -2.4D-01, -1.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.163015 10 C s 362 -14.101773 13 C s 188 5.653329 7 C s 101 -5.409365 4 C s 102 -3.947932 4 C px 278 3.521272 10 C pz 277 -3.246795 10 C py 365 2.845682 13 C pz 276 -2.362525 10 C px 304 -2.304772 11 F s Vector 121 Occ=0.000000D+00 E= 3.518116D-01 MO Center= -6.0D-01, -5.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.862964 2 C s 101 -10.967476 4 C s 275 -4.569219 10 C s 103 -3.604820 4 C py 102 3.354559 4 C px 188 3.114596 7 C s 39 2.811103 2 C s 45 -2.491725 2 C py 104 2.234774 4 C pz 276 1.902448 10 C px Vector 122 Occ=0.000000D+00 E= 3.541162D-01 MO Center= -1.7D-01, 4.9D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.419082 13 C s 97 3.322070 4 C s 44 -2.510393 2 C px 278 -2.504062 10 C pz 14 2.463870 1 F s 468 -2.041464 17 H s 104 -1.792680 4 C pz 191 1.647026 7 C pz 101 -1.551154 4 C s 449 -1.444623 16 F s Vector 123 Occ=0.000000D+00 E= 3.556228D-01 MO Center= -3.2D-01, 7.3D-01, -7.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.611790 2 C s 101 -3.389293 4 C s 271 3.271905 10 C s 102 -3.105056 4 C px 72 -2.126207 3 F s 217 1.896879 8 F s 190 1.854886 7 C py 191 -1.725675 7 C pz 275 -1.595791 10 C s 188 1.539289 7 C s Vector 124 Occ=0.000000D+00 E= 3.622925D-01 MO Center= 5.4D-02, -4.3D-01, -7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.417365 7 C pz 189 4.330759 7 C px 43 3.768264 2 C s 101 -3.345656 4 C s 104 -2.454688 4 C pz 130 2.240583 5 F s 103 -2.114105 4 C py 333 -2.057821 12 F s 362 -1.899817 13 C s 276 -1.692137 10 C px Vector 125 Occ=0.000000D+00 E= 3.671653D-01 MO Center= -1.2D-02, -5.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.226545 10 C s 101 6.630835 4 C s 188 -6.465089 7 C s 43 -4.034796 2 C s 190 -3.766309 7 C py 102 -3.576462 4 C px 278 3.524161 10 C pz 362 -3.540094 13 C s 103 2.825946 4 C py 39 2.604448 2 C s Vector 126 Occ=0.000000D+00 E= 3.724205D-01 MO Center= 4.0D-02, 5.9D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.222727 2 C s 101 -10.135858 4 C s 97 -4.995087 4 C s 103 -4.905884 4 C py 277 -4.663408 10 C py 39 4.541759 2 C s 278 -3.617710 10 C pz 364 3.165389 13 C py 190 2.795737 7 C py 358 -2.452900 13 C s Vector 127 Occ=0.000000D+00 E= 3.738265D-01 MO Center= -1.1D+00, 6.8D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.419241 2 C s 362 -9.079719 13 C s 275 5.471426 10 C s 468 -4.535337 17 H s 97 3.145700 4 C s 365 2.617387 13 C pz 184 -2.472124 7 C s 358 2.392248 13 C s 14 -2.228330 1 F s 190 -2.188496 7 C py Vector 128 Occ=0.000000D+00 E= 3.841783D-01 MO Center= -6.2D-02, 1.6D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.179019 10 C s 362 -7.476101 13 C s 276 -5.868679 10 C px 43 -5.764938 2 C s 104 5.682194 4 C pz 101 5.080602 4 C s 184 -4.373553 7 C s 188 -3.977543 7 C s 191 -3.636004 7 C pz 271 2.885800 10 C s Vector 129 Occ=0.000000D+00 E= 3.873413D-01 MO Center= -4.7D-02, 2.0D-01, 7.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.026287 2 C s 189 6.287910 7 C px 101 -5.978517 4 C s 278 5.009894 10 C pz 362 -4.809218 13 C s 103 -4.592143 4 C py 104 -4.422542 4 C pz 39 4.142878 2 C s 188 3.876108 7 C s 190 3.394084 7 C py Vector 130 Occ=0.000000D+00 E= 3.932580D-01 MO Center= -4.4D-01, 4.7D-01, -4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.710977 4 C s 43 -19.681482 2 C s 275 -8.949567 10 C s 362 -4.526061 13 C s 188 3.608418 7 C s 189 3.548269 7 C px 420 3.563841 15 F s 271 3.445650 10 C s 39 3.241003 2 C s 45 3.239017 2 C py Vector 131 Occ=0.000000D+00 E= 4.056811D-01 MO Center= 1.3D-01, -4.3D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.423819 7 C s 43 -17.326808 2 C s 189 -10.704689 7 C px 362 -10.121894 13 C s 101 -8.175403 4 C s 103 8.100506 4 C py 102 -7.406417 4 C px 365 3.430887 13 C pz 191 3.376404 7 C pz 97 3.303612 4 C s Vector 132 Occ=0.000000D+00 E= 4.081377D-01 MO Center= 7.3D-03, -3.9D-02, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.562779 7 C s 275 -22.665110 10 C s 278 12.064013 10 C pz 190 8.364495 7 C py 189 7.835010 7 C px 191 6.979586 7 C pz 362 -5.858641 13 C s 104 -4.067322 4 C pz 103 -3.379024 4 C py 246 -3.008433 9 F s Vector 133 Occ=0.000000D+00 E= 4.141866D-01 MO Center= -9.1D-03, 2.1D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.780244 7 C s 275 -31.017018 10 C s 101 -18.461994 4 C s 43 14.463515 2 C s 362 12.144231 13 C s 191 7.514661 7 C pz 276 4.329242 10 C px 72 -3.780677 3 F s 271 -3.285137 10 C s 277 3.244760 10 C py Vector 134 Occ=0.000000D+00 E= 4.170172D-01 MO Center= 2.2D-01, 1.4D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.298542 4 C s 188 -33.788032 7 C s 43 -16.903082 2 C s 362 11.842208 13 C s 275 -10.704386 10 C s 189 9.059087 7 C px 102 7.049726 4 C px 103 5.951612 4 C py 278 -5.761371 10 C pz 277 4.626637 10 C py Vector 135 Occ=0.000000D+00 E= 4.236005D-01 MO Center= 3.1D-01, -4.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.023890 7 C s 101 -22.341406 4 C s 275 -11.151293 10 C s 43 8.999246 2 C s 271 6.504265 10 C s 190 5.740638 7 C py 103 -4.846947 4 C py 304 -4.216731 11 F s 184 -3.853671 7 C s 189 -3.273093 7 C px Vector 136 Occ=0.000000D+00 E= 4.285665D-01 MO Center= 3.8D-01, -1.4D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.454618 7 C s 101 -24.023207 4 C s 275 -21.822616 10 C s 276 5.729858 10 C px 43 5.571120 2 C s 278 5.352824 10 C pz 102 -5.045238 4 C px 358 -4.494546 13 C s 97 4.253823 4 C s 449 4.059051 16 F s Vector 137 Occ=0.000000D+00 E= 4.418541D-01 MO Center= 3.7D-01, -1.3D-01, 5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 53.534771 10 C s 188 -45.373033 7 C s 362 -33.881172 13 C s 43 19.276892 2 C s 102 10.114553 4 C px 103 -9.256135 4 C py 276 -8.834509 10 C px 189 7.567264 7 C px 365 7.507250 13 C pz 278 6.694556 10 C pz Vector 138 Occ=0.000000D+00 E= 4.432507D-01 MO Center= -4.2D-01, -5.8D-01, -7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.212407 4 C s 188 -28.226516 7 C s 362 -11.538596 13 C s 189 8.568087 7 C px 102 7.913356 4 C px 184 6.626615 7 C s 97 -5.954416 4 C s 275 4.892737 10 C s 278 4.270065 10 C pz 358 -3.235300 13 C s Vector 139 Occ=0.000000D+00 E= 4.524958D-01 MO Center= 2.3D-01, 8.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.821620 10 C s 188 -26.083728 7 C s 362 -22.999402 13 C s 43 11.859213 2 C s 101 -11.055537 4 C s 191 -7.470673 7 C pz 276 -6.006554 10 C px 365 5.174229 13 C pz 277 -4.967374 10 C py 103 -4.184590 4 C py Vector 140 Occ=0.000000D+00 E= 4.612895D-01 MO Center= 4.5D-01, 1.1D-01, 9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 56.859871 10 C s 188 -36.248554 7 C s 43 -14.671485 2 C s 191 -12.223350 7 C pz 189 -10.399279 7 C px 278 -8.535157 10 C pz 276 -8.149657 10 C px 362 -6.214605 13 C s 277 -5.984456 10 C py 102 -4.937068 4 C px Vector 141 Occ=0.000000D+00 E= 4.665179D-01 MO Center= -6.9D-02, -9.1D-02, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.723371 10 C s 101 23.919333 4 C s 188 -21.669098 7 C s 362 -17.731032 13 C s 43 -10.073612 2 C s 184 -9.932463 7 C s 276 -5.639910 10 C px 102 4.345853 4 C px 333 -4.260863 12 F s 39 4.072989 2 C s Vector 142 Occ=0.000000D+00 E= 4.806789D-01 MO Center= -2.3D-01, -1.7D-01, -9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.495104 7 C s 101 -23.232069 4 C s 275 11.831998 10 C s 97 -11.086245 4 C s 184 10.514660 7 C s 362 -7.894201 13 C s 102 -7.210336 4 C px 189 -6.524345 7 C px 246 -6.452517 9 F s 159 4.953408 6 F s Vector 143 Occ=0.000000D+00 E= 4.879455D-01 MO Center= 5.7D-01, -1.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.083839 4 C s 188 -24.089060 7 C s 362 23.067467 13 C s 275 -19.029144 10 C s 43 -11.047527 2 C s 278 -9.167347 10 C pz 184 -7.364567 7 C s 190 -5.931690 7 C py 97 5.688120 4 C s 217 5.311660 8 F s Vector 144 Occ=0.000000D+00 E= 5.004228D-01 MO Center= -3.2D-01, 1.8D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.283247 4 C s 43 -34.796929 2 C s 362 -17.322917 13 C s 275 16.359938 10 C s 103 9.693569 4 C py 184 -9.055331 7 C s 39 -8.780956 2 C s 45 6.873295 2 C py 130 -5.319038 5 F s 271 -4.969607 10 C s Vector 145 Occ=0.000000D+00 E= 5.068789D-01 MO Center= -3.5D-01, 3.5D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.827994 10 C s 101 19.737144 4 C s 188 -18.969342 7 C s 362 -14.994804 13 C s 97 9.139453 4 C s 43 -8.273627 2 C s 333 -6.956191 12 F s 130 -6.080764 5 F s 276 -5.688814 10 C px 277 -4.555828 10 C py Vector 146 Occ=0.000000D+00 E= 5.214773D-01 MO Center= 3.5D-01, -9.7D-02, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 48.383765 7 C s 362 -19.347365 13 C s 101 -16.584627 4 C s 271 -16.396515 10 C s 278 7.144999 10 C pz 217 -6.846767 8 F s 189 -6.512330 7 C px 97 -6.296325 4 C s 190 6.277851 7 C py 102 -6.174117 4 C px Vector 147 Occ=0.000000D+00 E= 5.294918D-01 MO Center= 1.2D-01, 2.5D-02, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.914006 4 C s 271 16.132933 10 C s 184 -10.071555 7 C s 43 -8.604329 2 C s 275 -8.278306 10 C s 39 -6.140678 2 C s 358 -5.805539 13 C s 103 4.753268 4 C py 333 -4.614484 12 F s 130 -4.162296 5 F s Vector 148 Occ=0.000000D+00 E= 5.501955D-01 MO Center= -1.1D+00, 2.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 54.128181 4 C s 43 -33.961153 2 C s 275 -18.174417 10 C s 358 12.407123 13 C s 39 -10.146436 2 C s 103 9.497818 4 C py 45 6.470605 2 C py 189 6.096150 7 C px 188 -5.780842 7 C s 184 5.616035 7 C s Vector 149 Occ=0.000000D+00 E= 5.632336D-01 MO Center= -7.4D-01, 5.1D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.809713 7 C s 358 -9.199598 13 C s 101 8.266077 4 C s 97 7.316395 4 C s 274 6.368669 10 C pz 43 -5.248932 2 C s 39 -4.863768 2 C s 42 3.823049 2 C pz 14 -3.026591 1 F s 361 2.975358 13 C pz Vector 150 Occ=0.000000D+00 E= 5.693768D-01 MO Center= -7.1D-01, 4.9D-01, -3.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.894821 10 C s 188 -11.588294 7 C s 358 -10.129437 13 C s 362 -9.703722 13 C s 97 5.441441 4 C s 101 4.814190 4 C s 449 4.353154 16 F s 39 4.091686 2 C s 467 3.612605 17 H s 40 3.380307 2 C px Vector 151 Occ=0.000000D+00 E= 5.896857D-01 MO Center= -1.2D+00, 1.5D-01, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.349667 4 C s 43 -12.598175 2 C s 39 8.230234 2 C s 97 -6.309044 4 C s 358 -5.039205 13 C s 188 -4.803949 7 C s 98 3.856337 4 C px 14 -3.567503 1 F s 275 -3.581109 10 C s 102 3.467252 4 C px Vector 152 Occ=0.000000D+00 E= 6.125434D-01 MO Center= -9.7D-01, 6.4D-01, -8.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.575576 7 C s 184 -16.070752 7 C s 362 -10.125807 13 C s 275 8.982896 10 C s 39 -8.488711 2 C s 43 -7.145523 2 C s 271 5.836909 10 C s 98 5.606972 4 C px 101 -5.396534 4 C s 41 -4.931965 2 C py Vector 153 Occ=0.000000D+00 E= 6.274578D-01 MO Center= 9.3D-03, -2.0D-01, 4.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.864318 4 C s 271 -10.972613 10 C s 358 -10.247471 13 C s 275 -9.536674 10 C s 43 7.715698 2 C s 391 5.270258 14 F s 39 4.963498 2 C s 93 -4.588943 4 C s 189 4.423970 7 C px 185 3.913489 7 C px Vector 154 Occ=0.000000D+00 E= 6.310454D-01 MO Center= -4.3D-01, 3.1D-01, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.658776 7 C s 271 -14.526435 10 C s 275 -13.623667 10 C s 184 13.356711 7 C s 97 -11.359361 4 C s 101 -7.268398 4 C s 449 5.036836 16 F s 14 4.428821 1 F s 361 -4.003989 13 C pz 358 -3.574348 13 C s Vector 155 Occ=0.000000D+00 E= 6.412651D-01 MO Center= 3.0D-01, -4.9D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.195273 13 C s 39 8.556869 2 C s 101 -6.560971 4 C s 354 -5.354451 13 C s 420 -4.964691 15 F s 275 4.709379 10 C s 97 4.562223 4 C s 99 -4.105443 4 C py 43 3.969717 2 C s 449 -3.179095 16 F s Vector 156 Occ=0.000000D+00 E= 6.487693D-01 MO Center= 4.1D-01, -2.2D-02, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.396646 13 C s 101 -11.392911 4 C s 97 11.146035 4 C s 275 10.004994 10 C s 184 -9.858704 7 C s 274 -6.469743 10 C pz 271 -6.323254 10 C s 362 -5.816317 13 C s 185 -5.623370 7 C px 188 5.318392 7 C s Vector 157 Occ=0.000000D+00 E= 6.576438D-01 MO Center= 3.0D-02, -3.7D-01, -2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.868822 7 C s 188 7.613188 7 C s 189 -4.261929 7 C px 275 4.138186 10 C s 130 -3.993832 5 F s 362 -3.945155 13 C s 358 3.897511 13 C s 72 3.753854 3 F s 246 -3.716235 9 F s 180 -3.629143 7 C s Vector 158 Occ=0.000000D+00 E= 6.718131D-01 MO Center= 3.4D-01, -2.6D-01, -1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.040954 7 C s 188 -14.135652 7 C s 275 13.453492 10 C s 101 13.369500 4 C s 358 10.932854 13 C s 271 -10.180178 10 C s 43 -8.124967 2 C s 39 -7.173658 2 C s 362 -6.417229 13 C s 246 -5.839871 9 F s Vector 159 Occ=0.000000D+00 E= 6.762525D-01 MO Center= -2.6D-01, 4.2D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.058555 10 C s 39 14.146008 2 C s 97 -10.272891 4 C s 101 -8.590766 4 C s 14 -5.812758 1 F s 275 4.917639 10 C s 159 4.842235 6 F s 43 4.483487 2 C s 267 -4.374004 10 C s 304 -4.307996 11 F s Vector 160 Occ=0.000000D+00 E= 6.886182D-01 MO Center= -2.4D-01, 4.1D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.739207 2 C s 101 14.866009 4 C s 275 14.369024 10 C s 358 14.406979 13 C s 362 -9.017961 13 C s 184 8.608992 7 C s 271 -7.776956 10 C s 43 -7.385693 2 C s 97 -7.297719 4 C s 72 -6.811755 3 F s Vector 161 Occ=0.000000D+00 E= 6.969935D-01 MO Center= 1.9D-01, -2.5D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.886785 7 C s 97 21.744857 4 C s 271 20.983910 10 C s 184 -11.453677 7 C s 362 -9.242469 13 C s 101 -8.832657 4 C s 358 -8.542481 13 C s 304 -8.276184 11 F s 333 -7.926137 12 F s 39 -7.578294 2 C s Vector 162 Occ=0.000000D+00 E= 7.131280D-01 MO Center= -1.7D-01, 1.2D-01, 1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.206986 4 C s 358 -18.664723 13 C s 43 -11.895904 2 C s 271 11.194664 10 C s 275 -10.932091 10 C s 97 5.956203 4 C s 159 -5.890649 6 F s 420 5.515954 15 F s 103 5.119617 4 C py 354 4.427620 13 C s Vector 163 Occ=0.000000D+00 E= 7.295858D-01 MO Center= 2.7D-01, -1.2D-01, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.122116 10 C s 97 15.044815 4 C s 271 -14.516216 10 C s 362 -9.905641 13 C s 188 -9.030498 7 C s 39 -7.115359 2 C s 333 5.903220 12 F s 184 4.527827 7 C s 217 -4.324654 8 F s 130 -3.978826 5 F s Vector 164 Occ=0.000000D+00 E= 7.527517D-01 MO Center= 4.1D-01, -1.9D-01, 6.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.399320 7 C s 275 -22.100075 10 C s 101 -13.166824 4 C s 39 11.406409 2 C s 43 7.823131 2 C s 184 -7.809302 7 C s 271 -6.175734 10 C s 97 5.753607 4 C s 360 5.549516 13 C py 391 5.148255 14 F s Vector 165 Occ=0.000000D+00 E= 7.694814D-01 MO Center= -1.8D-01, -1.7D-01, 2.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.789700 7 C s 39 -16.089660 2 C s 101 15.437432 4 C s 275 13.717751 10 C s 188 -12.990485 7 C s 358 -12.022485 13 C s 43 -7.873634 2 C s 362 -5.642820 13 C s 217 -5.430913 8 F s 180 -5.312465 7 C s Vector 166 Occ=0.000000D+00 E= 7.849184D-01 MO Center= -1.0D+00, 6.6D-01, -5.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.030855 13 C s 39 -12.240682 2 C s 275 -9.806658 10 C s 188 9.069725 7 C s 184 7.570087 7 C s 271 -7.551777 10 C s 14 6.249212 1 F s 97 5.249017 4 C s 362 5.093070 13 C s 130 -4.144516 5 F s Vector 167 Occ=0.000000D+00 E= 7.981270D-01 MO Center= -2.4D-01, 1.1D-01, -7.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.148428 4 C s 271 -23.363060 10 C s 358 20.674213 13 C s 39 -19.758948 2 C s 275 6.968495 10 C s 93 -5.609100 4 C s 267 5.092929 10 C s 99 4.715255 4 C py 184 -4.712518 7 C s 185 4.235031 7 C px Vector 168 Occ=0.000000D+00 E= 8.082687D-01 MO Center= 5.8D-01, 5.4D-02, 4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.383239 2 C s 275 5.387228 10 C s 14 -4.342460 1 F s 449 4.236374 16 F s 362 -3.971645 13 C s 35 -3.851270 2 C s 186 -3.821957 7 C py 271 3.806031 10 C s 359 3.679484 13 C px 358 -3.515144 13 C s Vector 169 Occ=0.000000D+00 E= 8.225807D-01 MO Center= -1.3D-01, -3.9D-01, -3.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.789859 7 C s 271 -16.035342 10 C s 97 -11.610921 4 C s 101 -10.630550 4 C s 43 9.099768 2 C s 39 -5.986951 2 C s 180 -5.780467 7 C s 187 5.346371 7 C pz 159 4.806325 6 F s 188 -4.573779 7 C s Vector 170 Occ=0.000000D+00 E= 8.905479D-01 MO Center= -3.3D-01, 1.3D-01, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.935573 4 C s 275 -5.832503 10 C s 188 -4.576503 7 C s 185 -3.805443 7 C px 130 -3.528603 5 F s 189 3.271590 7 C px 102 2.981052 4 C px 333 2.934308 12 F s 98 -2.890834 4 C px 100 2.650838 4 C pz Vector 171 Occ=0.000000D+00 E= 9.177560D-01 MO Center= -2.9D-01, 1.2D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.332650 10 C s 97 -11.189144 4 C s 186 -7.641627 7 C py 39 5.975843 2 C s 100 -5.663566 4 C pz 358 -5.395212 13 C s 246 4.825032 9 F s 130 4.666588 5 F s 273 4.580718 10 C py 217 -4.116530 8 F s Vector 172 Occ=0.000000D+00 E= 9.736090D-01 MO Center= -6.6D-01, 3.5D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.351434 2 C s 271 7.882639 10 C s 40 4.701528 2 C px 275 3.943133 10 C s 101 3.884957 4 C s 333 -3.777134 12 F s 98 -3.372003 4 C px 184 -3.328282 7 C s 273 3.204123 10 C py 362 -3.137728 13 C s Vector 173 Occ=0.000000D+00 E= 9.821027D-01 MO Center= -5.0D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.175120 10 C s 358 -5.924807 13 C s 188 5.621591 7 C s 271 4.199857 10 C s 362 4.181106 13 C s 100 -3.151975 4 C pz 304 -3.011946 11 F s 187 2.789193 7 C pz 360 2.346282 13 C py 101 -2.217413 4 C s Vector 174 Occ=0.000000D+00 E= 9.961914D-01 MO Center= -7.8D-01, 2.8D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.355630 10 C s 362 -5.200942 13 C s 188 -4.496556 7 C s 101 4.271660 4 C s 100 3.970792 4 C pz 159 3.693769 6 F s 186 -3.541148 7 C py 187 -2.220183 7 C pz 42 -2.190577 2 C pz 97 2.197647 4 C s Vector 175 Occ=0.000000D+00 E= 1.024717D+00 MO Center= -1.5D-01, -3.4D-02, 3.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.948051 4 C s 39 8.788536 2 C s 358 -7.897477 13 C s 362 -5.816210 13 C s 188 4.863915 7 C s 275 4.806671 10 C s 271 4.731235 10 C s 184 4.495984 7 C s 99 -3.941957 4 C py 272 -3.819357 10 C px Vector 176 Occ=0.000000D+00 E= 1.029139D+00 MO Center= -1.2D-01, 1.9D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.611321 7 C s 184 6.043394 7 C s 101 -5.678343 4 C s 272 5.316544 10 C px 362 -4.114081 13 C s 185 -3.588221 7 C px 189 -3.221513 7 C px 304 -2.886306 11 F s 42 2.499080 2 C pz 359 -2.487960 13 C px Vector 177 Occ=0.000000D+00 E= 1.059979D+00 MO Center= 2.8D-02, -1.9D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.192132 2 C s 101 -6.423567 4 C s 185 -4.704354 7 C px 360 3.862132 13 C py 186 -3.763318 7 C py 246 3.573586 9 F s 97 -3.537040 4 C s 274 -3.467450 10 C pz 420 -3.361489 15 F s 98 -2.936192 4 C px Vector 178 Occ=0.000000D+00 E= 1.080072D+00 MO Center= -8.0D-01, 3.8D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.182487 4 C s 188 -11.212643 7 C s 184 -6.780041 7 C s 97 5.131124 4 C s 43 -4.640247 2 C s 100 4.440862 4 C pz 39 -4.100985 2 C s 273 4.010338 10 C py 362 3.363955 13 C s 42 -3.214550 2 C pz Vector 179 Occ=0.000000D+00 E= 1.112831D+00 MO Center= -5.1D-01, 1.0D-01, -6.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.005504 7 C s 271 -8.219560 10 C s 275 -6.298143 10 C s 358 4.685593 13 C s 188 4.598294 7 C s 359 -3.744318 13 C px 449 -3.734015 16 F s 272 3.671754 10 C px 100 3.363991 4 C pz 97 -2.954481 4 C s Vector 180 Occ=0.000000D+00 E= 1.134775D+00 MO Center= 4.8D-02, 7.0D-02, 7.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.813973 4 C s 275 -8.727959 10 C s 97 8.620714 4 C s 271 -6.922369 10 C s 39 -5.713155 2 C s 43 -5.735326 2 C s 186 -4.565972 7 C py 99 4.283175 4 C py 217 -3.557613 8 F s 360 3.276770 13 C py Vector 181 Occ=0.000000D+00 E= 1.146630D+00 MO Center= -5.5D-01, 1.5D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.273461 7 C pz 275 -3.752842 10 C s 42 -3.480326 2 C pz 246 2.993905 9 F s 72 -2.969741 3 F s 362 2.588418 13 C s 360 -2.561658 13 C py 188 -2.516854 7 C s 101 2.379420 4 C s 39 2.130677 2 C s Vector 182 Occ=0.000000D+00 E= 1.178929D+00 MO Center= -7.7D-01, 3.6D-01, -3.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.216147 7 C s 271 -7.818023 10 C s 358 4.888343 13 C s 14 3.627602 1 F s 272 3.447484 10 C px 361 -3.180505 13 C pz 275 -3.006214 10 C s 184 2.943513 7 C s 42 -2.821215 2 C pz 185 -2.354502 7 C px Vector 183 Occ=0.000000D+00 E= 1.190171D+00 MO Center= -4.5D-01, 2.6D-01, 1.2D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.257835 4 C s 271 10.237607 10 C s 188 -9.616921 7 C s 184 -7.532921 7 C s 358 -5.796178 13 C s 361 4.318092 13 C pz 43 -4.045914 2 C s 275 3.913884 10 C s 97 3.628541 4 C s 42 -3.579168 2 C pz Vector 184 Occ=0.000000D+00 E= 1.205722D+00 MO Center= -3.6D-01, 1.6D-01, -4.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.620234 7 C s 271 -5.627506 10 C s 97 -4.562012 4 C s 188 4.135283 7 C s 39 4.082811 2 C s 41 -3.380436 2 C py 358 3.357548 13 C s 187 2.946400 7 C pz 99 -2.219127 4 C py 362 -2.180240 13 C s Vector 185 Occ=0.000000D+00 E= 1.217647D+00 MO Center= -5.8D-01, 3.2D-01, -1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.405687 2 C py 271 -5.219734 10 C s 39 -4.427139 2 C s 98 -4.213541 4 C px 184 3.578031 7 C s 99 2.405574 4 C py 10 -2.321232 1 F s 186 2.284834 7 C py 275 2.273870 10 C s 359 2.269026 13 C px Vector 186 Occ=0.000000D+00 E= 1.245348D+00 MO Center= -3.4D-02, -1.2D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.116115 13 C s 271 -6.175943 10 C s 39 5.774016 2 C s 361 -5.290355 13 C pz 274 -4.376520 10 C pz 43 3.753690 2 C s 184 3.432001 7 C s 101 -3.173468 4 C s 99 -2.780711 4 C py 372 -2.689392 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255805D+00 MO Center= 2.7D-01, 9.8D-02, 3.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.464714 13 C s 449 -3.011301 16 F s 98 2.958075 4 C px 39 2.571146 2 C s 275 2.244027 10 C s 359 -2.161259 13 C px 101 -2.099867 4 C s 271 -2.067461 10 C s 180 -2.018673 7 C s 185 1.984485 7 C px Vector 188 Occ=0.000000D+00 E= 1.259185D+00 MO Center= 1.8D-02, 6.6D-02, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.451916 4 C s 184 -4.845565 7 C s 188 4.836842 7 C s 101 -3.476145 4 C s 39 -3.395063 2 C s 333 -3.032390 12 F s 14 2.882150 1 F s 273 2.784126 10 C py 391 2.516348 14 F s 180 2.249463 7 C s Vector 189 Occ=0.000000D+00 E= 1.263855D+00 MO Center= 9.1D-02, 2.5D-01, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.168045 7 C s 271 -12.867577 10 C s 97 -8.457436 4 C s 101 4.774675 4 C s 267 4.647905 10 C s 180 -3.748548 7 C s 288 3.590958 10 C dyy 43 -3.189137 2 C s 285 3.054996 10 C dxx 290 3.051326 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286361D+00 MO Center= -1.1D-01, -1.6D-01, -5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.791713 7 C s 188 3.418836 7 C s 43 -3.392064 2 C s 14 -3.006659 1 F s 97 -2.738477 4 C s 39 2.634773 2 C s 159 2.368674 6 F s 180 -2.148995 7 C s 242 2.158033 9 F s 72 2.124113 3 F s Vector 191 Occ=0.000000D+00 E= 1.295589D+00 MO Center= 1.6D-01, -1.5D-01, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.427744 10 C s 101 5.030953 4 C s 97 -4.071843 4 C s 362 -3.755227 13 C s 188 -3.647223 7 C s 272 -2.454989 10 C px 72 -2.337420 3 F s 304 2.288529 11 F s 100 -1.813185 4 C pz 159 -1.803290 6 F s Vector 192 Occ=0.000000D+00 E= 1.299288D+00 MO Center= 5.4D-01, 1.1D-01, 5.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.492357 10 C s 43 -6.279449 2 C s 101 5.565769 4 C s 362 -5.205915 13 C s 420 3.108535 15 F s 184 -2.592008 7 C s 103 2.395857 4 C py 273 -2.135862 10 C py 186 -2.027126 7 C py 333 1.963391 12 F s Vector 193 Occ=0.000000D+00 E= 1.310593D+00 MO Center= 1.3D-01, -3.1D-01, 8.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.145501 4 C s 184 -3.124692 7 C s 271 2.792885 10 C s 97 2.611969 4 C s 391 2.510349 14 F s 43 -2.443815 2 C s 449 -2.357257 16 F s 72 2.305236 3 F s 98 -1.750042 4 C px 387 -1.744674 14 F s Vector 194 Occ=0.000000D+00 E= 1.315340D+00 MO Center= 3.4D-01, -7.0D-01, 5.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.096469 10 C s 362 -7.435397 13 C s 358 4.077984 13 C s 43 -3.951604 2 C s 271 -3.400547 10 C s 101 3.295083 4 C s 246 -3.013749 9 F s 184 -2.239184 7 C s 203 2.146560 7 C dzz 185 2.049567 7 C px Vector 195 Occ=0.000000D+00 E= 1.322407D+00 MO Center= -2.4D-01, 3.8D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.465288 10 C s 188 -3.979172 7 C s 329 -3.715575 12 F s 358 -3.376060 13 C s 274 3.061592 10 C pz 97 -2.787625 4 C s 43 2.681750 2 C s 362 2.609348 13 C s 101 -2.196190 4 C s 361 1.914614 13 C pz Vector 196 Occ=0.000000D+00 E= 1.323955D+00 MO Center= -1.7D-01, -1.2D-01, -5.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.463541 7 C s 184 5.429574 7 C s 98 -4.094721 4 C px 185 -3.954163 7 C px 271 3.413396 10 C s 362 2.760550 13 C s 217 2.728214 8 F s 68 -2.383764 3 F s 39 -2.096183 2 C s 97 -2.019866 4 C s Vector 197 Occ=0.000000D+00 E= 1.334263D+00 MO Center= 1.2D-01, 1.5D-01, 2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.153274 2 C s 101 -8.438182 4 C s 188 -5.513182 7 C s 184 4.882574 7 C s 39 -4.495454 2 C s 275 3.328578 10 C s 97 -3.311922 4 C s 159 2.841983 6 F s 358 -2.467307 13 C s 103 -2.421886 4 C py Vector 198 Occ=0.000000D+00 E= 1.340440D+00 MO Center= 6.6D-02, 3.1D-02, 1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.765898 4 C s 184 9.467490 7 C s 97 -8.071097 4 C s 188 -5.803510 7 C s 358 -5.830720 13 C s 43 -4.448643 2 C s 93 2.395528 4 C s 180 -2.268075 7 C s 39 2.180890 2 C s 98 -2.097749 4 C px Vector 199 Occ=0.000000D+00 E= 1.343627D+00 MO Center= -3.6D-02, 9.5D-02, 4.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.456356 13 C s 97 7.798332 4 C s 101 5.882470 4 C s 39 -5.654037 2 C s 188 -5.659836 7 C s 43 -5.238378 2 C s 271 -4.945635 10 C s 275 -4.875566 10 C s 278 -3.747808 10 C pz 449 -3.664384 16 F s Vector 200 Occ=0.000000D+00 E= 1.350432D+00 MO Center= -5.9D-01, -7.3D-03, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.280154 10 C s 101 6.215392 4 C s 275 -6.088795 10 C s 97 -4.179269 4 C s 267 -2.486962 10 C s 43 -2.313331 2 C s 242 2.051905 9 F s 288 -2.020660 10 C dyy 68 1.926557 3 F s 159 -1.916870 6 F s Vector 201 Occ=0.000000D+00 E= 1.355559D+00 MO Center= 1.6D-01, 5.9D-02, 1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.225468 7 C s 184 -6.980809 7 C s 271 5.879074 10 C s 275 -5.110110 10 C s 362 -4.205465 13 C s 278 3.231905 10 C pz 274 -3.163251 10 C pz 187 -2.976911 7 C pz 97 2.642970 4 C s 10 2.300521 1 F s Vector 202 Occ=0.000000D+00 E= 1.360290D+00 MO Center= -7.1D-02, -4.0D-01, 4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.123459 7 C s 362 -4.617374 13 C s 39 4.276324 2 C s 213 3.276146 8 F s 271 3.192912 10 C s 217 -3.104310 8 F s 191 3.002391 7 C pz 445 -2.507638 16 F s 358 2.313119 13 C s 391 1.978695 14 F s Vector 203 Occ=0.000000D+00 E= 1.364483D+00 MO Center= -3.2D-03, 1.2D-01, 2.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.646675 2 C s 275 10.704541 10 C s 101 -10.473700 4 C s 362 -10.369505 13 C s 103 -4.288068 4 C py 278 3.282169 10 C pz 188 -3.159354 7 C s 391 3.021602 14 F s 387 -2.725007 14 F s 45 -2.701323 2 C py Vector 204 Occ=0.000000D+00 E= 1.374847D+00 MO Center= -2.1D-01, 5.0D-02, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.845551 4 C s 188 -11.880235 7 C s 275 11.835638 10 C s 43 -8.278327 2 C s 362 -6.422361 13 C s 97 -5.175313 4 C s 271 -4.175631 10 C s 184 3.337121 7 C s 126 -2.778506 5 F s 10 2.455648 1 F s Vector 205 Occ=0.000000D+00 E= 1.378756D+00 MO Center= 4.5D-01, -6.9D-02, 5.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.575682 10 C s 101 -11.947404 4 C s 189 -5.026517 7 C px 97 3.657450 4 C s 271 -3.504033 10 C s 102 -3.168731 4 C px 191 -3.170730 7 C pz 276 -2.658106 10 C px 184 2.519984 7 C s 188 -2.448670 7 C s Vector 206 Occ=0.000000D+00 E= 1.385738D+00 MO Center= 1.9D-01, -2.3D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.092370 2 C s 362 -5.279814 13 C s 275 3.848304 10 C s 358 -3.691309 13 C s 188 -3.582191 7 C s 101 -3.070466 4 C s 300 2.813516 11 F s 387 2.262251 14 F s 272 -2.237823 10 C px 39 -2.129940 2 C s Vector 207 Occ=0.000000D+00 E= 1.387450D+00 MO Center= 2.7D-01, 2.5D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.299471 4 C s 43 -4.859468 2 C s 184 3.938881 7 C s 358 3.841411 13 C s 189 2.978552 7 C px 97 2.914889 4 C s 275 -2.738227 10 C s 362 -2.402129 13 C s 188 -2.379677 7 C s 126 2.176648 5 F s Vector 208 Occ=0.000000D+00 E= 1.391657D+00 MO Center= -8.4D-03, 4.8D-01, -6.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.602829 7 C s 275 -15.107859 10 C s 362 6.913114 13 C s 101 -6.353409 4 C s 39 -5.468376 2 C s 43 -3.916727 2 C s 102 -3.422859 4 C px 300 -3.271300 11 F s 97 3.106971 4 C s 277 2.209773 10 C py Vector 209 Occ=0.000000D+00 E= 1.396098D+00 MO Center= 7.8D-02, -2.5D-01, 9.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.558796 7 C s 101 -10.209309 4 C s 275 -8.140853 10 C s 358 -6.361420 13 C s 184 6.172977 7 C s 274 3.719422 10 C pz 102 -3.382249 4 C px 271 3.372764 10 C s 278 2.479442 10 C pz 217 -2.427048 8 F s Vector 210 Occ=0.000000D+00 E= 1.410459D+00 MO Center= -1.5D-01, 4.9D-01, -7.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.378717 4 C s 275 -11.194450 10 C s 271 5.573282 10 C s 184 -5.179191 7 C s 43 -5.079031 2 C s 189 4.838363 7 C px 358 -4.581064 13 C s 362 3.495011 13 C s 102 3.379288 4 C px 39 2.982827 2 C s Vector 211 Occ=0.000000D+00 E= 1.412988D+00 MO Center= -3.4D-01, 7.4D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.769238 10 C s 101 -8.244087 4 C s 39 6.147682 2 C s 362 -6.178093 13 C s 416 -3.924553 15 F s 10 -3.362579 1 F s 188 3.372668 7 C s 189 -3.091084 7 C px 14 3.023874 1 F s 159 2.569848 6 F s Vector 212 Occ=0.000000D+00 E= 1.420711D+00 MO Center= 7.7D-01, -2.8D-01, 5.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.863541 10 C s 188 -16.013625 7 C s 362 -7.167448 13 C s 191 -3.760893 7 C pz 97 3.120583 4 C s 277 -2.860887 10 C py 276 -2.271848 10 C px 213 -2.005064 8 F s 365 1.972554 13 C pz 217 1.793411 8 F s Vector 213 Occ=0.000000D+00 E= 1.426988D+00 MO Center= -1.7D-01, -8.7D-02, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.063002 7 C s 101 -12.026153 4 C s 275 -11.077608 10 C s 278 6.315518 10 C pz 43 4.507986 2 C s 362 -4.456736 13 C s 190 4.281357 7 C py 358 4.197395 13 C s 271 -3.819131 10 C s 242 2.959575 9 F s Vector 214 Occ=0.000000D+00 E= 1.429811D+00 MO Center= -1.6D-01, -2.4D-01, -1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.116439 7 C s 275 -19.244694 10 C s 101 -10.256781 4 C s 362 7.252306 13 C s 102 -3.543692 4 C px 213 3.479851 8 F s 97 -3.401314 4 C s 191 3.396893 7 C pz 271 3.263732 10 C s 358 -2.913732 13 C s Vector 215 Occ=0.000000D+00 E= 1.436941D+00 MO Center= 2.6D-01, -1.7D-01, 1.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.708538 7 C s 101 -18.263886 4 C s 275 -7.854912 10 C s 43 6.870368 2 C s 97 5.515114 4 C s 358 -5.454258 13 C s 271 -4.038219 10 C s 361 -3.019105 13 C pz 362 -2.894092 13 C s 246 -2.486698 9 F s Vector 216 Occ=0.000000D+00 E= 1.441588D+00 MO Center= -4.2D-01, 5.2D-02, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.355620 7 C s 43 -8.474509 2 C s 184 -5.855959 7 C s 39 -5.132264 2 C s 103 3.958032 4 C py 189 -3.881251 7 C px 102 -3.292223 4 C px 360 -3.266412 13 C py 387 -2.870042 14 F s 99 -2.797854 4 C py Vector 217 Occ=0.000000D+00 E= 1.459639D+00 MO Center= -2.2D-01, 2.4D-01, 5.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -8.093047 4 C s 188 7.736176 7 C s 39 7.508521 2 C s 271 4.850565 10 C s 362 4.432969 13 C s 275 -3.869174 10 C s 97 -3.512129 4 C s 72 -3.106015 3 F s 184 -2.704840 7 C s 387 2.713449 14 F s Vector 218 Occ=0.000000D+00 E= 1.465113D+00 MO Center= 1.5D-01, 5.0D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.921556 7 C s 101 -8.867864 4 C s 362 -8.093403 13 C s 275 6.078370 10 C s 271 -4.625326 10 C s 97 -4.330619 4 C s 39 3.079371 2 C s 102 -3.063812 4 C px 43 -2.937599 2 C s 189 -2.739899 7 C px Vector 219 Occ=0.000000D+00 E= 1.467965D+00 MO Center= 1.7D-01, -1.3D-01, 5.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.297601 4 C s 362 -8.522176 13 C s 43 -6.734034 2 C s 271 -6.178873 10 C s 275 4.654077 10 C s 130 -4.249894 5 F s 126 3.933513 5 F s 184 -3.798332 7 C s 39 -3.771811 2 C s 278 3.634746 10 C pz Vector 220 Occ=0.000000D+00 E= 1.480705D+00 MO Center= -2.5D-01, 2.4D-01, 9.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.293703 10 C s 362 -7.648666 13 C s 101 6.843707 4 C s 184 -6.640788 7 C s 358 4.998646 13 C s 130 -4.273264 5 F s 97 3.951566 4 C s 159 -3.525324 6 F s 333 -3.357153 12 F s 329 3.023671 12 F s Vector 221 Occ=0.000000D+00 E= 1.484962D+00 MO Center= -1.3D-01, -1.6D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.041059 4 C s 271 -4.053153 10 C s 358 3.348361 13 C s 188 3.113763 7 C s 246 -3.040587 9 F s 275 -2.967954 10 C s 362 -2.843751 13 C s 387 -2.855360 14 F s 191 2.491551 7 C pz 189 2.479143 7 C px Vector 222 Occ=0.000000D+00 E= 1.495960D+00 MO Center= -5.4D-01, 2.1D-02, -4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.447101 2 C s 97 5.826725 4 C s 39 5.787936 2 C s 101 -5.709044 4 C s 271 -4.363192 10 C s 467 -3.141036 17 H s 68 3.043760 3 F s 72 -2.942854 3 F s 35 -2.550614 2 C s 56 -2.508904 2 C dyy Vector 223 Occ=0.000000D+00 E= 1.501266D+00 MO Center= 2.3D-01, 2.9D-02, -1.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.482216 10 C s 101 -14.122646 4 C s 362 -11.094908 13 C s 39 5.923328 2 C s 304 -5.196467 11 F s 185 5.004605 7 C px 184 -4.571823 7 C s 276 -4.552701 10 C px 333 -4.425236 12 F s 358 -3.902217 13 C s Vector 224 Occ=0.000000D+00 E= 1.510496D+00 MO Center= 2.9D-01, -1.9D-01, 5.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.636443 13 C s 188 4.703317 7 C s 275 -4.425044 10 C s 391 -4.411122 14 F s 39 4.157679 2 C s 359 3.627970 13 C px 354 -3.605244 13 C s 184 3.429474 7 C s 420 -3.251852 15 F s 445 3.158987 16 F s Vector 225 Occ=0.000000D+00 E= 1.516789D+00 MO Center= -7.3D-01, -1.5D-01, -4.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.088721 4 C s 43 -9.775175 2 C s 358 8.154855 13 C s 39 7.146708 2 C s 362 -4.183742 13 C s 130 -4.080737 5 F s 217 -3.893667 8 F s 72 -3.507068 3 F s 103 2.998048 4 C py 449 -2.994556 16 F s Vector 226 Occ=0.000000D+00 E= 1.539893D+00 MO Center= 1.7D-01, -1.3D-02, 6.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.847188 10 C s 271 8.601121 10 C s 362 -7.777178 13 C s 188 -6.160791 7 C s 97 -5.946395 4 C s 101 -4.135533 4 C s 189 -3.328286 7 C px 333 -3.178367 12 F s 185 -3.083302 7 C px 68 -3.035873 3 F s Vector 227 Occ=0.000000D+00 E= 1.541843D+00 MO Center= -2.2D-01, 1.6D-01, 1.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.225880 4 C s 43 -14.954958 2 C s 188 -13.967140 7 C s 275 11.223237 10 C s 362 -7.668963 13 C s 358 -7.525557 13 C s 97 -5.773976 4 C s 130 -5.708733 5 F s 184 5.027424 7 C s 333 -4.889326 12 F s Vector 228 Occ=0.000000D+00 E= 1.546368D+00 MO Center= -2.7D-01, 2.2D-01, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.158889 10 C s 188 -11.974409 7 C s 358 8.707629 13 C s 362 -8.366666 13 C s 271 -7.636339 10 C s 184 6.897599 7 C s 39 -5.433763 2 C s 101 4.588814 4 C s 276 -3.452758 10 C px 333 -3.448189 12 F s Vector 229 Occ=0.000000D+00 E= 1.558207D+00 MO Center= 3.8D-01, -6.0D-02, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.860309 7 C s 362 -6.014852 13 C s 275 4.536197 10 C s 43 -4.513249 2 C s 271 -4.259848 10 C s 97 -3.965988 4 C s 184 -3.918334 7 C s 217 -2.710628 8 F s 290 2.396306 10 C dzz 40 2.273862 2 C px Vector 230 Occ=0.000000D+00 E= 1.581366D+00 MO Center= -3.4D-01, -1.5D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.188585 4 C s 358 -11.537504 13 C s 271 -7.837685 10 C s 97 6.862016 4 C s 39 6.675472 2 C s 43 -4.973995 2 C s 188 -4.407810 7 C s 184 4.227168 7 C s 275 -3.878517 10 C s 354 3.698769 13 C s Vector 231 Occ=0.000000D+00 E= 1.582631D+00 MO Center= -4.5D-01, 2.7D-01, -4.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.195303 4 C s 39 -14.695050 2 C s 43 -12.575798 2 C s 275 -5.997324 10 C s 246 -4.126352 9 F s 35 3.778981 2 C s 103 3.513996 4 C py 58 3.065304 2 C dzz 185 2.914426 7 C px 272 -2.909152 10 C px Vector 232 Occ=0.000000D+00 E= 1.589568D+00 MO Center= 5.2D-01, -3.1D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.907949 7 C s 362 -10.074433 13 C s 101 -9.431315 4 C s 275 8.143847 10 C s 184 6.926612 7 C s 217 -6.375000 8 F s 271 6.186668 10 C s 246 -6.059319 9 F s 333 -5.833707 12 F s 278 4.121988 10 C pz Vector 233 Occ=0.000000D+00 E= 1.610074D+00 MO Center= 5.0D-03, -1.2D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.348765 10 C s 97 -8.296800 4 C s 275 -6.087651 10 C s 184 -5.760741 7 C s 43 -5.678542 2 C s 362 4.355687 13 C s 101 4.296912 4 C s 358 4.004788 13 C s 188 3.270624 7 C s 333 -3.284322 12 F s Vector 234 Occ=0.000000D+00 E= 1.616819D+00 MO Center= -1.8D-01, 8.2D-02, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.414270 4 C s 271 -14.455672 10 C s 275 -11.315934 10 C s 358 -10.838211 13 C s 101 9.419385 4 C s 333 4.714235 12 F s 43 -4.524208 2 C s 188 4.171115 7 C s 130 -4.078501 5 F s 267 3.933675 10 C s Vector 235 Occ=0.000000D+00 E= 1.624091D+00 MO Center= 3.2D-02, -3.8D-01, -6.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.632797 7 C s 101 10.488053 4 C s 39 -8.889422 2 C s 97 -7.929346 4 C s 180 -7.466983 7 C s 43 -7.272604 2 C s 275 6.803562 10 C s 246 -6.108645 9 F s 198 -5.748311 7 C dxx 358 -5.274081 13 C s Vector 236 Occ=0.000000D+00 E= 1.644470D+00 MO Center= 5.2D-01, 9.6D-02, 7.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.079242 13 C s 271 -12.185059 10 C s 97 11.207398 4 C s 101 8.047824 4 C s 275 -7.176911 10 C s 43 -6.467370 2 C s 39 5.335281 2 C s 354 -4.782944 13 C s 362 4.530551 13 C s 130 -4.005627 5 F s Vector 237 Occ=0.000000D+00 E= 1.662999D+00 MO Center= 3.6D-01, 1.0D-01, 5.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.527970 7 C s 188 14.303195 7 C s 101 -11.544877 4 C s 358 -9.442663 13 C s 275 -7.501257 10 C s 97 -7.313708 4 C s 39 -5.999216 2 C s 180 -5.355642 7 C s 43 4.881672 2 C s 203 -4.278582 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.669320D+00 MO Center= 6.6D-03, -3.1D-01, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.916515 7 C s 275 -9.199253 10 C s 271 -8.034799 10 C s 358 -6.885120 13 C s 39 -6.116706 2 C s 188 5.628824 7 C s 362 5.612176 13 C s 97 -5.033094 4 C s 99 3.816668 4 C py 180 -3.640661 7 C s Vector 239 Occ=0.000000D+00 E= 1.694116D+00 MO Center= 3.1D-02, -7.9D-02, 3.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 24.787907 10 C s 97 23.044248 4 C s 358 -17.454176 13 C s 39 -13.513119 2 C s 101 9.600887 4 C s 43 -6.150030 2 C s 267 -6.164755 10 C s 275 5.897344 10 C s 93 -5.700614 4 C s 159 -5.436506 6 F s Vector 240 Occ=0.000000D+00 E= 1.709267D+00 MO Center= -2.7D-01, 1.9D-01, -9.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.282364 2 C s 358 -13.976734 13 C s 271 8.865195 10 C s 97 -8.148685 4 C s 184 -6.852085 7 C s 43 4.907061 2 C s 186 -4.865464 7 C py 40 4.641091 2 C px 35 -4.519799 2 C s 272 -4.464357 10 C px Vector 241 Occ=0.000000D+00 E= 1.749064D+00 MO Center= -1.0D-01, 4.9D-02, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.720066 4 C s 39 19.335290 2 C s 271 14.058347 10 C s 358 -8.661224 13 C s 101 8.469381 4 C s 275 -8.311059 10 C s 35 -6.102299 2 C s 93 5.161407 4 C s 53 -4.595857 2 C dxx 329 -3.904353 12 F s Vector 242 Occ=0.000000D+00 E= 1.770685D+00 MO Center= 2.8D-02, -6.4D-02, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.821266 7 C s 271 -15.672603 10 C s 358 11.540036 13 C s 188 -10.448628 7 C s 97 -9.838020 4 C s 275 5.733448 10 C s 180 -5.560544 7 C s 267 4.192336 10 C s 198 -3.861456 7 C dxx 203 -3.619102 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792759D+00 MO Center= -1.4D-01, 4.2D-02, -2.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.145393 10 C s 97 -3.717874 4 C s 242 3.570665 9 F s 271 2.985311 10 C s 304 -2.744696 11 F s 329 2.708109 12 F s 100 2.674524 4 C pz 159 2.637296 6 F s 213 -2.539494 8 F s 387 -2.537335 14 F s Vector 244 Occ=0.000000D+00 E= 1.829003D+00 MO Center= -3.7D-01, 1.5D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.184992 2 C s 271 7.091753 10 C s 97 5.142447 4 C s 184 4.422550 7 C s 358 3.084516 13 C s 126 -3.032195 5 F s 445 -2.912540 16 F s 10 -2.765871 1 F s 213 -2.776879 8 F s 187 -2.511887 7 C pz Vector 245 Occ=0.000000D+00 E= 1.958651D+00 MO Center= 1.6D-02, -2.0D-01, 4.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.732155 7 C s 97 -4.759246 4 C s 275 -4.710082 10 C s 39 3.475831 2 C s 101 -3.063160 4 C s 358 -2.469051 13 C s 449 1.521109 16 F s 184 1.111332 7 C s 276 1.099985 10 C px 93 1.065709 4 C s Vector 246 Occ=0.000000D+00 E= 1.976092D+00 MO Center= 5.9D-01, -4.9D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.191520 4 C s 39 -3.994138 2 C s 184 -3.200787 7 C s 275 2.650740 10 C s 271 2.051891 10 C s 362 -1.942402 13 C s 43 -1.502998 2 C s 188 1.483997 7 C s 185 1.315288 7 C px 93 -1.048200 4 C s Vector 247 Occ=0.000000D+00 E= 1.991898D+00 MO Center= 2.8D-01, 5.0D-02, -4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.718121 2 C s 97 -2.976835 4 C s 188 -2.416350 7 C s 358 2.105314 13 C s 43 1.873200 2 C s 189 1.475989 7 C px 40 1.335202 2 C px 35 -1.164977 2 C s 246 1.036152 9 F s 14 -1.028921 1 F s Vector 248 Occ=0.000000D+00 E= 2.002554D+00 MO Center= 6.9D-02, 5.4D-02, 3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.940454 2 C s 271 2.476609 10 C s 184 -2.373976 7 C s 188 -2.246681 7 C s 358 -2.175996 13 C s 275 1.715289 10 C s 362 -1.551904 13 C s 100 1.537571 4 C pz 14 -1.527264 1 F s 273 -1.457878 10 C py Vector 249 Occ=0.000000D+00 E= 2.013295D+00 MO Center= 1.0D-01, -8.0D-02, 5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.051503 10 C s 97 -3.440276 4 C s 101 3.406718 4 C s 188 -3.327671 7 C s 43 -2.110353 2 C s 39 2.036211 2 C s 126 1.531317 5 F s 100 -1.208432 4 C pz 271 -1.116904 10 C s 274 1.034723 10 C pz Vector 250 Occ=0.000000D+00 E= 2.029816D+00 MO Center= -3.2D-01, -9.8D-02, -6.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.302519 4 C s 39 -3.464732 2 C s 187 -2.256027 7 C pz 188 -2.225493 7 C s 101 1.898538 4 C s 274 -1.329361 10 C pz 93 -1.302789 4 C s 184 -1.281994 7 C s 272 -1.146241 10 C px 242 -1.136585 9 F s Vector 251 Occ=0.000000D+00 E= 2.037628D+00 MO Center= 5.1D-01, -6.9D-02, 8.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.610434 4 C s 184 -3.146016 7 C s 39 -2.921228 2 C s 188 -2.915922 7 C s 358 -2.571816 13 C s 43 -2.465314 2 C s 97 2.271475 4 C s 360 1.716239 13 C py 391 1.517759 14 F s 449 -1.442422 16 F s Vector 252 Occ=0.000000D+00 E= 2.044122D+00 MO Center= 9.0D-01, -3.2D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.559566 2 C s 184 -2.878822 7 C s 275 -2.533202 10 C s 362 2.389425 13 C s 272 2.032659 10 C px 97 2.008443 4 C s 300 -2.016307 11 F s 329 -1.949836 12 F s 359 -1.767290 13 C px 273 1.415356 10 C py Vector 253 Occ=0.000000D+00 E= 2.054368D+00 MO Center= -1.2D-01, 9.7D-02, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.344538 7 C s 362 -3.890098 13 C s 39 2.915436 2 C s 43 -2.911219 2 C s 275 2.760277 10 C s 271 1.913537 10 C s 333 -1.826023 12 F s 184 1.755899 7 C s 217 -1.682486 8 F s 358 1.664912 13 C s Vector 254 Occ=0.000000D+00 E= 2.065473D+00 MO Center= 2.1D-01, -2.0D-01, -4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.394082 4 C s 101 4.310162 4 C s 275 -4.113867 10 C s 271 -2.870505 10 C s 358 2.632700 13 C s 43 -2.273538 2 C s 188 2.278955 7 C s 39 -1.572331 2 C s 191 1.540583 7 C pz 130 -1.372346 5 F s Vector 255 Occ=0.000000D+00 E= 2.071981D+00 MO Center= -3.8D-01, -3.4D-01, -5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.432703 13 C s 39 4.091482 2 C s 101 3.931682 4 C s 362 -3.767233 13 C s 97 -3.057599 4 C s 184 -2.609774 7 C s 275 2.293211 10 C s 274 -2.270531 10 C pz 271 -1.460209 10 C s 188 -1.407047 7 C s Vector 256 Occ=0.000000D+00 E= 2.086357D+00 MO Center= 2.7D-01, 4.1D-01, 8.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.049884 2 C s 97 -3.921005 4 C s 101 -3.180195 4 C s 358 -2.728048 13 C s 271 2.510785 10 C s 188 -2.287154 7 C s 14 -2.143391 1 F s 159 1.605221 6 F s 99 1.494543 4 C py 103 -1.493669 4 C py Vector 257 Occ=0.000000D+00 E= 2.090435D+00 MO Center= 3.3D-01, -3.7D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.521767 7 C s 39 6.202157 2 C s 184 -4.638513 7 C s 358 2.767630 13 C s 362 2.019509 13 C s 35 -1.961124 2 C s 101 1.552922 4 C s 97 1.536413 4 C s 246 1.517571 9 F s 278 -1.436620 10 C pz Vector 258 Occ=0.000000D+00 E= 2.102021D+00 MO Center= 2.4D-01, 1.6D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.540334 10 C s 97 4.224158 4 C s 101 -2.523677 4 C s 271 -2.467647 10 C s 358 2.321412 13 C s 189 -2.062562 7 C px 362 -1.855360 13 C s 185 1.833390 7 C px 213 -1.757640 8 F s 304 -1.470824 11 F s Vector 259 Occ=0.000000D+00 E= 2.114397D+00 MO Center= -1.7D-01, -7.2D-02, 1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.191212 7 C s 101 -6.603009 4 C s 271 -4.675054 10 C s 275 -3.606630 10 C s 97 -2.452172 4 C s 184 -2.415817 7 C s 99 -1.826355 4 C py 102 -1.715105 4 C px 213 1.571953 8 F s 39 1.358522 2 C s Vector 260 Occ=0.000000D+00 E= 2.117100D+00 MO Center= -9.8D-02, -1.3D-01, 1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.188876 10 C s 39 4.942667 2 C s 184 -4.257467 7 C s 97 3.233065 4 C s 275 -2.038720 10 C s 98 1.622338 4 C px 35 -1.385995 2 C s 130 -1.339793 5 F s 185 1.333951 7 C px 333 1.299899 12 F s Vector 261 Occ=0.000000D+00 E= 2.134693D+00 MO Center= -6.1D-01, -6.4D-02, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.028655 4 C s 184 -4.074768 7 C s 275 3.125086 10 C s 271 1.809227 10 C s 93 -1.702372 4 C s 188 -1.684163 7 C s 300 -1.494925 11 F s 101 -1.480911 4 C s 100 1.443632 4 C pz 126 -1.336222 5 F s Vector 262 Occ=0.000000D+00 E= 2.147782D+00 MO Center= 4.0D-01, 3.0D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.936271 13 C s 184 -6.616927 7 C s 97 -3.049577 4 C s 274 -2.703115 10 C pz 354 -2.610809 13 C s 275 -2.507340 10 C s 185 -2.391977 7 C px 362 2.257685 13 C s 217 1.812697 8 F s 375 -1.697786 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.180424D+00 MO Center= -6.7D-01, 3.7D-01, -7.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.445577 7 C s 271 -4.707372 10 C s 97 -4.325274 4 C s 358 4.344117 13 C s 188 3.334615 7 C s 246 -1.706905 9 F s 361 -1.583022 13 C pz 98 -1.529878 4 C px 274 -1.525965 10 C pz 329 1.515331 12 F s Vector 264 Occ=0.000000D+00 E= 2.202555D+00 MO Center= 4.0D-01, -1.1D-02, -2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.882660 10 C s 39 4.551813 2 C s 97 -4.554634 4 C s 186 -3.026128 7 C py 333 -2.962141 12 F s 358 -2.969109 13 C s 267 -2.852039 10 C s 273 2.349741 10 C py 275 2.117482 10 C s 329 -2.093120 12 F s Vector 265 Occ=0.000000D+00 E= 2.220550D+00 MO Center= -7.0D-01, 4.7D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.385471 4 C s 39 -4.616518 2 C s 188 4.015924 7 C s 101 3.323079 4 C s 43 -3.164681 2 C s 362 -3.093181 13 C s 93 -2.128115 4 C s 130 -1.957005 5 F s 217 -1.819139 8 F s 35 1.761889 2 C s Vector 266 Occ=0.000000D+00 E= 2.236911D+00 MO Center= -2.9D-01, 5.8D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.584322 10 C s 184 -4.227049 7 C s 39 -3.418716 2 C s 275 2.220613 10 C s 304 -2.214002 11 F s 101 2.186660 4 C s 42 -1.614657 2 C pz 97 1.538240 4 C s 188 -1.505702 7 C s 273 -1.504389 10 C py Vector 267 Occ=0.000000D+00 E= 2.280901D+00 MO Center= -4.1D-02, -4.0D-01, 4.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.856219 7 C s 358 -6.378532 13 C s 101 4.569612 4 C s 180 -3.457521 7 C s 97 -2.940638 4 C s 213 -2.592985 8 F s 217 -2.512797 8 F s 186 -2.239684 7 C py 198 -2.248867 7 C dxx 203 -2.126730 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.290143D+00 MO Center= 2.4D-01, -3.0D-01, 5.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.440363 10 C s 184 -8.037815 7 C s 275 -4.623087 10 C s 358 -4.358347 13 C s 187 -3.349220 7 C pz 188 3.327089 7 C s 43 -2.774826 2 C s 267 -2.733189 10 C s 97 -2.624627 4 C s 272 -2.177413 10 C px Vector 269 Occ=0.000000D+00 E= 2.316542D+00 MO Center= 2.5D-01, 7.2D-02, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.738753 10 C s 275 4.245136 10 C s 184 3.972335 7 C s 358 3.394108 13 C s 242 -2.860973 9 F s 39 -2.821674 2 C s 187 -2.280176 7 C pz 246 -2.153204 9 F s 362 -2.104788 13 C s 188 2.054153 7 C s Vector 270 Occ=0.000000D+00 E= 2.328052D+00 MO Center= -2.0D-01, 1.4D-02, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.231858 7 C s 358 4.146155 13 C s 39 -3.524938 2 C s 272 2.735771 10 C px 100 2.601998 4 C pz 97 -2.337660 4 C s 304 -2.103079 11 F s 159 1.737979 6 F s 273 -1.631787 10 C py 300 -1.504954 11 F s Vector 271 Occ=0.000000D+00 E= 2.339439D+00 MO Center= 2.9D-02, 2.3D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.731451 4 C s 184 -11.800049 7 C s 188 7.130548 7 C s 275 -4.789215 10 C s 101 -4.250418 4 C s 93 -3.236840 4 C s 180 2.846504 7 C s 271 2.207084 10 C s 186 -2.083718 7 C py 39 2.058645 2 C s Vector 272 Occ=0.000000D+00 E= 2.385173D+00 MO Center= 2.6D-01, -4.4D-01, 6.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.005985 10 C s 184 4.961867 7 C s 97 -3.730328 4 C s 358 -2.548444 13 C s 101 -2.524372 4 C s 100 -2.165386 4 C pz 267 -2.172684 10 C s 359 1.830641 13 C px 43 1.771241 2 C s 126 1.635199 5 F s Vector 273 Occ=0.000000D+00 E= 2.411935D+00 MO Center= 6.1D-02, 1.9D-01, 3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.210955 7 C s 101 -1.849767 4 C s 275 -1.704005 10 C s 97 1.351399 4 C s 271 1.238843 10 C s 329 -0.967501 12 F s 290 -0.898667 10 C dzz 41 -0.845513 2 C py 100 -0.839729 4 C pz 360 0.826531 13 C py Vector 274 Occ=0.000000D+00 E= 2.427536D+00 MO Center= 9.9D-02, 5.2D-02, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.061674 10 C s 358 -5.099677 13 C s 184 -4.264649 7 C s 272 -2.108855 10 C px 275 -2.073954 10 C s 361 2.051657 13 C pz 186 -1.800718 7 C py 329 -1.340046 12 F s 391 1.174682 14 F s 267 -1.057510 10 C s Vector 275 Occ=0.000000D+00 E= 2.442806D+00 MO Center= -3.4D-01, -2.2D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.532951 4 C s 184 3.647378 7 C s 271 2.840920 10 C s 159 -1.833621 6 F s 43 -1.754021 2 C s 275 1.488216 10 C s 213 -1.442966 8 F s 101 1.376227 4 C s 155 -1.367978 6 F s 100 -1.315096 4 C pz Vector 276 Occ=0.000000D+00 E= 2.460521D+00 MO Center= -8.0D-01, 3.9D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.567978 10 C s 97 -2.910860 4 C s 184 -2.000430 7 C s 188 1.972288 7 C s 187 -1.869857 7 C pz 39 -1.534192 2 C s 185 -1.458071 7 C px 273 -1.438999 10 C py 267 -1.195366 10 C s 358 -1.122629 13 C s Vector 277 Occ=0.000000D+00 E= 2.502492D+00 MO Center= 1.0D-01, 2.4D-01, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.716044 7 C s 39 -3.183305 2 C s 362 1.876611 13 C s 186 1.789476 7 C py 358 -1.772260 13 C s 271 1.726700 10 C s 274 1.426344 10 C pz 101 -1.084585 4 C s 278 -1.076125 10 C pz 40 -1.014107 2 C px Vector 278 Occ=0.000000D+00 E= 2.526332D+00 MO Center= 1.5D-01, -1.7D-01, 2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.225909 10 C s 188 2.767438 7 C s 97 2.432632 4 C s 43 -2.086662 2 C s 98 1.989709 4 C px 304 -1.932015 11 F s 362 -1.929905 13 C s 358 1.807201 13 C s 272 1.797891 10 C px 100 -1.774408 4 C pz Vector 279 Occ=0.000000D+00 E= 2.540562D+00 MO Center= -4.3D-01, 3.2D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.357884 7 C s 100 3.149650 4 C pz 126 -2.563411 5 F s 273 -2.548661 10 C py 42 2.450409 2 C pz 358 -2.379849 13 C s 14 -2.226442 1 F s 333 2.002923 12 F s 159 1.842988 6 F s 10 -1.794388 1 F s Vector 280 Occ=0.000000D+00 E= 2.556231D+00 MO Center= -4.2D-01, 4.1D-01, -4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.725560 4 C s 184 5.122253 7 C s 358 -4.441882 13 C s 43 -4.046363 2 C s 362 -3.636460 13 C s 275 3.530495 10 C s 271 2.841308 10 C s 217 -2.580002 8 F s 97 2.410402 4 C s 159 -2.060102 6 F s Vector 281 Occ=0.000000D+00 E= 2.571554D+00 MO Center= -1.9D-01, 4.3D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.671581 10 C s 97 2.541254 4 C s 362 -2.050380 13 C s 273 1.716701 10 C py 14 -1.478273 1 F s 42 1.477709 2 C pz 358 1.478058 13 C s 246 -1.273100 9 F s 43 -1.182257 2 C s 187 -1.153482 7 C pz Vector 282 Occ=0.000000D+00 E= 2.586055D+00 MO Center= 5.2D-01, -1.7D-01, 8.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.543022 7 C s 97 -5.705530 4 C s 271 4.105007 10 C s 360 3.162139 13 C py 387 2.748240 14 F s 272 -2.513864 10 C px 329 -2.476192 12 F s 391 2.328791 14 F s 358 -2.204023 13 C s 180 -2.190142 7 C s Vector 283 Occ=0.000000D+00 E= 2.602825D+00 MO Center= 5.8D-01, -3.1D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.349387 13 C px 39 3.501517 2 C s 416 -3.365394 15 F s 445 2.631220 16 F s 420 -2.473706 15 F s 449 2.145022 16 F s 186 -2.082590 7 C py 97 -1.979715 4 C s 275 1.963443 10 C s 374 1.820703 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.628012D+00 MO Center= 4.2D-01, -3.0D-01, 6.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.696774 7 C s 271 -4.845845 10 C s 275 -3.433735 10 C s 188 3.089873 7 C s 187 2.968564 7 C pz 358 -2.955815 13 C s 360 2.589928 13 C py 213 -2.165525 8 F s 180 -2.114680 7 C s 217 -2.070466 8 F s Vector 285 Occ=0.000000D+00 E= 2.646727D+00 MO Center= 6.0D-01, -8.3D-02, 2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.833311 7 C s 273 2.890480 10 C py 300 2.798583 11 F s 39 -2.678798 2 C s 329 -2.296799 12 F s 271 -2.275770 10 C s 180 -2.029329 7 C s 272 -1.981799 10 C px 358 -1.980452 13 C s 304 1.844963 11 F s Vector 286 Occ=0.000000D+00 E= 2.655034D+00 MO Center= -2.9D-01, 8.7D-02, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.080222 10 C s 97 -4.706489 4 C s 39 3.962874 2 C s 184 -3.754885 7 C s 100 -3.429952 4 C pz 358 -3.115544 13 C s 186 -2.942153 7 C py 272 -2.515811 10 C px 267 -2.387940 10 C s 242 2.317087 9 F s Vector 287 Occ=0.000000D+00 E= 2.670005D+00 MO Center= 8.6D-02, -2.0D-01, -6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.519716 10 C s 97 5.406417 4 C s 275 -2.523906 10 C s 93 -2.153864 4 C s 186 1.803370 7 C py 126 1.705675 5 F s 416 -1.568625 15 F s 101 1.356739 4 C s 213 1.344113 8 F s 100 -1.291710 4 C pz Vector 288 Occ=0.000000D+00 E= 2.684976D+00 MO Center= -5.9D-02, -2.4D-02, -2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.416678 7 C py 213 2.751474 8 F s 184 2.639795 7 C s 39 -2.607213 2 C s 100 2.118531 4 C pz 271 -2.029415 10 C s 101 -1.956174 4 C s 155 1.870732 6 F s 242 -1.823194 9 F s 35 1.778936 2 C s Vector 289 Occ=0.000000D+00 E= 2.698831D+00 MO Center= -5.3D-01, -1.1D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.798136 6 F s 100 2.251495 4 C pz 93 -2.214345 4 C s 97 2.116684 4 C s 184 -1.953378 7 C s 186 -1.935697 7 C py 116 -1.924628 4 C dzz 98 1.675350 4 C px 99 1.541163 4 C py 272 1.416818 10 C px Vector 290 Occ=0.000000D+00 E= 2.723621D+00 MO Center= 4.4D-01, -2.3D-01, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.306569 7 C s 97 -5.276456 4 C s 188 -3.729558 7 C s 362 2.784119 13 C s 358 -2.549678 13 C s 187 2.297674 7 C pz 180 -2.200095 7 C s 361 2.156841 13 C pz 300 -1.784476 11 F s 201 -1.748223 7 C dyy Vector 291 Occ=0.000000D+00 E= 2.734846D+00 MO Center= 1.8D-01, 1.6D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.681789 10 C s 184 -4.818597 7 C s 358 -2.762970 13 C s 273 -2.542798 10 C py 187 -2.346964 7 C pz 126 2.275491 5 F s 288 -2.151192 10 C dyy 267 -2.073772 10 C s 329 1.983318 12 F s 242 -1.841346 9 F s Vector 292 Occ=0.000000D+00 E= 2.790329D+00 MO Center= -5.4D-01, 3.6D-01, -9.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.480409 4 C s 39 -5.596171 2 C s 101 -4.719508 4 C s 184 -4.434670 7 C s 185 2.667223 7 C px 99 2.323888 4 C py 466 2.329940 17 H s 43 2.155575 2 C s 41 1.831046 2 C py 275 1.722091 10 C s Vector 293 Occ=0.000000D+00 E= 2.815820D+00 MO Center= -5.8D-01, 5.0D-01, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.162298 10 C s 358 -5.558378 13 C s 101 5.461429 4 C s 39 4.906966 2 C s 275 -4.866075 10 C s 267 -2.793018 10 C s 466 -2.633473 17 H s 272 -2.477312 10 C px 43 -2.270648 2 C s 362 2.257918 13 C s Vector 294 Occ=0.000000D+00 E= 2.829653D+00 MO Center= -8.0D-01, 2.1D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.422340 10 C s 39 3.824415 2 C s 101 3.743717 4 C s 466 -2.756742 17 H s 43 -2.127879 2 C s 57 1.775938 2 C dyz 99 -1.752451 4 C py 187 -1.718828 7 C pz 97 -1.632308 4 C s 242 -1.606373 9 F s Vector 295 Occ=0.000000D+00 E= 2.912284D+00 MO Center= -1.5D-01, -8.4D-02, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.204330 10 C s 271 -5.352785 10 C s 358 4.018084 13 C s 362 -3.082061 13 C s 97 2.731368 4 C s 466 -2.618873 17 H s 184 2.491272 7 C s 185 2.412322 7 C px 354 -2.354035 13 C s 101 -2.105177 4 C s Vector 296 Occ=0.000000D+00 E= 2.939060D+00 MO Center= 3.0D-01, 1.2D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.877407 9 F s 286 2.584309 10 C dxy 186 -2.109757 7 C py 43 2.033233 2 C s 185 -1.925755 7 C px 466 -1.897119 17 H s 203 -1.711145 7 C dzz 275 -1.716924 10 C s 373 -1.550782 13 C dxy 187 1.521214 7 C pz Vector 297 Occ=0.000000D+00 E= 2.981673D+00 MO Center= -1.4D+00, 5.0D-01, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.577898 4 C s 275 -3.443386 10 C s 101 3.145046 4 C s 40 -2.570412 2 C px 466 -2.559272 17 H s 43 -2.522538 2 C s 39 -2.182852 2 C s 362 1.941655 13 C s 358 -1.692876 13 C s 116 -1.552195 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000051D+00 MO Center= -6.9D-01, -5.9D-02, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.785202 4 C s 39 3.476440 2 C s 184 3.417842 7 C s 99 -2.620503 4 C py 112 2.511312 4 C dxy 213 2.150455 8 F s 199 2.066807 7 C dxy 186 2.005740 7 C py 273 1.673305 10 C py 333 -1.636212 12 F s Vector 299 Occ=0.000000D+00 E= 3.048581D+00 MO Center= -3.3D-02, -2.1D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.128470 7 C s 271 -3.209465 10 C s 186 2.374772 7 C py 113 2.282176 4 C dxz 187 2.169664 7 C pz 272 2.088757 10 C px 200 1.968760 7 C dxz 100 -1.836354 4 C pz 180 -1.771902 7 C s 466 -1.694473 17 H s Vector 300 Occ=0.000000D+00 E= 3.115604D+00 MO Center= 6.9D-02, 1.8D-03, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.005166 7 C s 43 -2.713705 2 C s 184 -2.502169 7 C s 97 2.438196 4 C s 274 -1.974823 10 C pz 213 -1.866221 8 F s 362 -1.534251 13 C s 358 1.476858 13 C s 99 -1.453836 4 C py 201 1.434606 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.135499D+00 MO Center= 3.4D-01, -1.2D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.803168 2 C s 184 2.675440 7 C s 271 -1.888308 10 C s 188 -1.876688 7 C s 287 -1.885924 10 C dxz 373 1.852857 13 C dxy 272 1.670042 10 C px 300 -1.537353 11 F s 376 1.431618 13 C dyz 329 1.146593 12 F s Vector 302 Occ=0.000000D+00 E= 3.151627D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.365889 7 C s 329 1.891128 12 F s 273 -1.848458 10 C py 271 1.770850 10 C s 362 -1.672766 13 C s 376 1.657408 13 C dyz 288 -1.641821 10 C dyy 184 -1.537202 7 C s 289 1.424007 10 C dyz 372 -1.301387 13 C dxx Vector 303 Occ=0.000000D+00 E= 3.245485D+00 MO Center= -1.6D-02, -7.2D-02, 4.9D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.965060 10 C s 188 2.644789 7 C s 416 2.044008 15 F s 329 2.017213 12 F s 126 -1.853739 5 F s 185 -1.747506 7 C px 445 1.745412 16 F s 155 -1.726390 6 F s 362 -1.716490 13 C s 99 -1.663547 4 C py Vector 304 Occ=0.000000D+00 E= 3.307577D+00 MO Center= -5.2D-01, 7.8D-02, -4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.950312 7 C s 39 2.063109 2 C s 242 -1.961237 9 F s 101 -1.749353 4 C s 275 -1.555809 10 C s 466 1.345138 17 H s 99 -1.280095 4 C py 97 1.243249 4 C s 186 1.170830 7 C py 246 -1.152280 9 F s Vector 305 Occ=0.000000D+00 E= 3.329742D+00 MO Center= -2.5D-02, -5.9D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.275237 7 C s 300 1.055931 11 F s 100 1.034739 4 C pz 155 1.024226 6 F s 272 -0.952802 10 C px 35 -0.905901 2 C s 101 -0.852233 4 C s 466 0.822114 17 H s 184 -0.781587 7 C s 112 -0.769502 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349355D+00 MO Center= -1.1D+00, 5.4D-01, -7.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.812681 2 C dyz 38 1.471340 2 C pz 68 1.468535 3 F s 100 1.318459 4 C pz 55 1.276403 2 C dxz 42 1.221143 2 C pz 54 -1.017278 2 C dxy 155 0.896924 6 F s 126 -0.860999 5 F s 10 -0.816693 1 F s Vector 307 Occ=0.000000D+00 E= 3.364315D+00 MO Center= -1.8D-01, 1.3D-01, -9.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.474742 7 C s 101 -2.176759 4 C s 39 2.022705 2 C s 57 -1.651432 2 C dyz 10 1.405110 1 F s 100 -1.367696 4 C pz 300 -1.324171 11 F s 275 1.282442 10 C s 387 -1.286638 14 F s 185 1.245340 7 C px Vector 308 Occ=0.000000D+00 E= 3.386144D+00 MO Center= 1.7D-01, 1.8D-01, 2.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.926350 4 C s 188 -2.398770 7 C s 39 -2.012751 2 C s 272 -2.002826 10 C px 275 -2.010691 10 C s 300 1.931794 11 F s 466 -1.493017 17 H s 271 1.407366 10 C s 41 1.244226 2 C py 445 1.226253 16 F s Vector 309 Occ=0.000000D+00 E= 3.400672D+00 MO Center= 5.1D-02, -7.4D-02, 6.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.084698 10 C s 416 2.007397 15 F s 271 -1.762537 10 C s 39 -1.560759 2 C s 374 -1.557609 13 C dxz 188 -1.504839 7 C s 359 -1.434066 13 C px 184 1.346308 7 C s 360 -1.297321 13 C py 186 1.252922 7 C py Vector 310 Occ=0.000000D+00 E= 3.429985D+00 MO Center= 1.0D-01, -5.3D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.019719 4 C s 358 2.555413 13 C s 466 -1.984976 17 H s 184 -1.855358 7 C s 242 -1.652066 9 F s 39 -1.640860 2 C s 387 -1.611859 14 F s 360 -1.504902 13 C py 187 -1.488440 7 C pz 35 1.413679 2 C s Vector 311 Occ=0.000000D+00 E= 3.457597D+00 MO Center= -1.2D-02, -2.9D-02, 2.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.332402 4 C s 126 -1.863976 5 F s 300 -1.585291 11 F s 213 -1.532435 8 F s 274 -1.519313 10 C pz 329 -1.490383 12 F s 39 -1.462905 2 C s 416 -1.442773 15 F s 98 -1.355366 4 C px 242 -1.354170 9 F s Vector 312 Occ=0.000000D+00 E= 3.460083D+00 MO Center= -1.3D+00, 6.7D-01, -7.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.810738 7 C s 466 -2.558339 17 H s 97 1.803565 4 C s 40 -1.704706 2 C px 43 -1.607101 2 C s 98 1.534177 4 C px 55 1.502193 2 C dxz 41 -1.487077 2 C py 358 1.189812 13 C s 35 1.163711 2 C s Vector 313 Occ=0.000000D+00 E= 3.464539D+00 MO Center= -6.3D-01, 4.4D-01, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.377192 13 C s 55 1.711403 2 C dxz 100 -1.493051 4 C pz 376 1.482562 13 C dyz 42 1.411222 2 C pz 445 -1.273234 16 F s 155 -1.222572 6 F s 43 1.196696 2 C s 93 1.104508 4 C s 202 -1.100375 7 C dyz Vector 314 Occ=0.000000D+00 E= 3.482665D+00 MO Center= -1.4D-01, 8.3D-02, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.295884 10 C s 373 2.350674 13 C dxy 101 -2.258439 4 C s 155 2.175568 6 F s 445 1.989659 16 F s 115 -1.619397 4 C dyz 358 -1.546252 13 C s 41 -1.462051 2 C py 359 1.426703 13 C px 213 1.371965 8 F s Vector 315 Occ=0.000000D+00 E= 3.517713D+00 MO Center= 1.2D-01, -2.2D-02, 6.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.378241 7 C s 101 -4.317050 4 C s 376 -2.517004 13 C dyz 273 -1.761696 10 C py 300 -1.638346 11 F s 358 1.522523 13 C s 272 1.433570 10 C px 113 1.423727 4 C dxz 100 -1.360667 4 C pz 387 -1.353486 14 F s Vector 316 Occ=0.000000D+00 E= 3.529552D+00 MO Center= 5.3D-01, -2.4D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.002483 10 C s 374 -2.429099 13 C dxz 362 -2.197165 13 C s 376 -1.858848 13 C dyz 271 1.669640 10 C s 361 -1.590955 13 C pz 267 -1.458304 10 C s 290 -1.364291 10 C dzz 360 1.351454 13 C py 373 1.323911 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558418D+00 MO Center= 5.5D-01, -2.0D-01, 8.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.078058 7 C s 358 4.608112 13 C s 361 -4.468171 13 C pz 275 -4.360925 10 C s 274 -3.539468 10 C pz 271 -2.686746 10 C s 101 -2.024639 4 C s 272 1.981898 10 C px 377 1.858441 13 C dzz 287 1.702786 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571229D+00 MO Center= -1.2D+00, 5.6D-01, -8.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.417775 4 C s 188 -4.572594 7 C s 99 3.569932 4 C py 54 3.012060 2 C dxy 39 -2.522065 2 C s 41 2.521221 2 C py 43 -1.739371 2 C s 275 1.536222 10 C s 187 -1.507096 7 C pz 114 1.403702 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617800D+00 MO Center= -1.7D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.439995 10 C s 185 3.182436 7 C px 187 2.774352 7 C pz 98 2.721348 4 C px 272 2.253604 10 C px 100 1.821137 4 C pz 111 1.798632 4 C dxx 97 1.721036 4 C s 200 1.611838 7 C dxz 274 1.534331 10 C pz Vector 320 Occ=0.000000D+00 E= 3.631105D+00 MO Center= 1.7D-01, -2.2D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.670259 2 C s 188 2.560119 7 C s 185 1.929362 7 C px 43 -1.747974 2 C s 272 1.682842 10 C px 273 -1.647778 10 C py 329 1.544779 12 F s 112 -1.517864 4 C dxy 200 -1.508305 7 C dxz 202 1.432421 7 C dyz Vector 321 Occ=0.000000D+00 E= 3.657888D+00 MO Center= -2.1D-02, -9.5D-02, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.075380 4 C s 43 -3.466607 2 C s 184 -3.332217 7 C s 98 2.853291 4 C px 274 -2.619379 10 C pz 287 2.338572 10 C dxz 112 2.313657 4 C dxy 188 -2.276156 7 C s 187 -2.159154 7 C pz 186 -2.086840 7 C py Vector 322 Occ=0.000000D+00 E= 3.670897D+00 MO Center= -6.1D-01, 3.9D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.486453 4 C s 184 -4.109758 7 C s 39 3.974612 2 C s 40 3.046350 2 C px 43 -2.750411 2 C s 68 -2.292058 3 F s 466 2.085563 17 H s 329 2.028792 12 F s 99 -1.940387 4 C py 36 1.921006 2 C px Vector 323 Occ=0.000000D+00 E= 3.680605D+00 MO Center= -3.0D-01, 8.0D-02, -5.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.757595 7 C s 101 -2.115894 4 C s 115 -2.122334 4 C dyz 126 -2.018004 5 F s 274 2.003774 10 C pz 187 1.938699 7 C pz 287 -1.878846 10 C dxz 466 1.874605 17 H s 10 -1.630422 1 F s 272 1.400803 10 C px Vector 324 Occ=0.000000D+00 E= 3.697296D+00 MO Center= 1.4D-01, -7.6D-02, -2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.755106 4 C s 289 2.673214 10 C dyz 271 -2.450695 10 C s 185 1.988044 7 C px 98 1.695571 4 C px 115 -1.598609 4 C dyz 113 1.551182 4 C dxz 199 1.432406 7 C dxy 287 -1.414792 10 C dxz 43 -1.399365 2 C s Vector 325 Occ=0.000000D+00 E= 3.702545D+00 MO Center= -2.1D-01, 2.2D-03, -3.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.998748 4 C s 275 -5.448143 10 C s 112 2.549203 4 C dxy 43 -2.318887 2 C s 186 -2.183111 7 C py 362 1.861940 13 C s 289 -1.806328 10 C dyz 115 1.744871 4 C dyz 286 -1.692565 10 C dxy 185 -1.630572 7 C px Vector 326 Occ=0.000000D+00 E= 3.720257D+00 MO Center= -2.9D-01, -8.5D-02, -4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.372659 7 C s 113 -3.641075 4 C dxz 184 3.116563 7 C s 202 2.292266 7 C dyz 200 -2.019583 7 C dxz 275 -1.663263 10 C s 187 1.599909 7 C pz 289 1.598043 10 C dyz 57 1.248652 2 C dyz 199 1.214294 7 C dxy Vector 327 Occ=0.000000D+00 E= 3.794287D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.773566 10 C s 188 5.656767 7 C s 199 -2.925458 7 C dxy 198 -2.617780 7 C dxx 290 2.278976 10 C dzz 112 -2.209522 4 C dxy 300 -2.124176 11 F s 289 2.004184 10 C dyz 329 1.879641 12 F s 273 -1.766180 10 C py Vector 328 Occ=0.000000D+00 E= 3.825570D+00 MO Center= -9.6D-02, -7.2D-02, -5.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.807252 8 F s 242 -3.786081 9 F s 186 2.884078 7 C py 200 -2.700328 7 C dxz 115 2.229883 4 C dyz 466 2.218078 17 H s 182 2.081277 7 C py 188 2.065710 7 C s 100 -2.038607 4 C pz 68 -2.025488 3 F s Vector 329 Occ=0.000000D+00 E= 3.883783D+00 MO Center= -1.1D-01, -1.3D-02, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.657059 2 C s 466 2.285265 17 H s 40 2.125951 2 C px 185 -1.939359 7 C px 242 1.942765 9 F s 358 -1.933710 13 C s 99 -1.766723 4 C py 126 1.772356 5 F s 274 1.760554 10 C pz 213 -1.677485 8 F s Vector 330 Occ=0.000000D+00 E= 3.947604D+00 MO Center= -6.5D-01, 2.9D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.225411 13 C s 275 -3.137667 10 C s 43 3.008264 2 C s 188 -2.786844 7 C s 416 2.539007 15 F s 466 2.540739 17 H s 445 -2.520264 16 F s 155 2.480777 6 F s 126 -2.278374 5 F s 359 -2.227669 13 C px Vector 331 Occ=0.000000D+00 E= 4.001528D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.386770 3 F s 10 -4.228594 1 F s 275 -3.735117 10 C s 14 2.526111 1 F s 72 -2.464124 3 F s 362 2.389520 13 C s 329 -2.035038 12 F s 38 1.803289 2 C pz 155 -1.789686 6 F s 184 -1.602801 7 C s Vector 332 Occ=0.000000D+00 E= 4.037187D+00 MO Center= 2.4D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.576334 14 F s 445 -5.049431 16 F s 101 -4.445636 4 C s 43 2.657611 2 C s 275 -2.655071 10 C s 188 2.507314 7 C s 416 -2.454060 15 F s 360 2.427120 13 C py 356 2.400999 13 C py 389 2.346613 14 F py Vector 333 Occ=0.000000D+00 E= 4.047435D+00 MO Center= 6.7D-01, 2.4D-02, 1.4D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.322485 15 F s 445 -3.895543 16 F s 300 2.670657 11 F s 184 -2.655452 7 C s 271 -2.350877 10 C s 10 1.984449 1 F s 387 -1.956971 14 F s 359 -1.679036 13 C px 433 -1.670874 15 F dyy 213 -1.645659 8 F s Vector 334 Occ=0.000000D+00 E= 4.049418D+00 MO Center= -2.0D+00, 1.0D+00, -8.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -3.386962 2 C pz 10 3.152493 1 F s 68 -2.937749 3 F s 416 -2.619453 15 F s 358 2.122280 13 C s 271 -1.927867 10 C s 275 1.662187 10 C s 72 -1.454003 3 F s 188 -1.421954 7 C s 101 1.329313 4 C s Vector 335 Occ=0.000000D+00 E= 4.093758D+00 MO Center= -6.3D-01, -1.9D-01, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.030353 6 F s 275 -4.788236 10 C s 213 3.871009 8 F s 97 -3.581313 4 C s 362 3.500129 13 C s 126 -3.310781 5 F s 329 -2.993318 12 F s 242 -2.559102 9 F s 68 -2.423116 3 F s 188 2.235732 7 C s Vector 336 Occ=0.000000D+00 E= 4.119869D+00 MO Center= -9.1D-02, 3.1D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.184738 4 C s 188 -4.954309 7 C s 242 -4.642954 9 F s 43 -3.995149 2 C s 126 3.460932 5 F s 329 3.398705 12 F s 10 -2.949832 1 F s 416 2.935609 15 F s 275 2.915076 10 C s 68 -2.798867 3 F s Vector 337 Occ=0.000000D+00 E= 4.127272D+00 MO Center= -1.6D+00, 5.2D-01, -8.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.039238 2 C s 184 3.183843 7 C s 155 -1.916932 6 F s 199 -1.817119 7 C dxy 97 -1.778426 4 C s 35 -1.612431 2 C s 53 -1.598495 2 C dxx 101 1.557954 4 C s 112 -1.502933 4 C dxy 40 1.389788 2 C px Vector 338 Occ=0.000000D+00 E= 4.143099D+00 MO Center= 7.1D-01, -1.3D-01, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.988872 7 C s 275 -4.901110 10 C s 300 -4.531391 11 F s 416 4.103026 15 F s 358 -3.857582 13 C s 445 3.072934 16 F s 213 3.052801 8 F s 362 2.921715 13 C s 271 2.767651 10 C s 10 2.620922 1 F s Vector 339 Occ=0.000000D+00 E= 4.189994D+00 MO Center= 1.7D-01, -2.2D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.618132 11 F s 155 5.369516 6 F s 101 5.222260 4 C s 387 -4.046688 14 F s 68 2.978621 3 F s 275 -2.843193 10 C s 329 2.745004 12 F s 126 -2.595793 5 F s 100 2.421579 4 C pz 272 2.283606 10 C px Vector 340 Occ=0.000000D+00 E= 4.227886D+00 MO Center= 1.7D-01, -2.3D-01, -1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.841214 9 F s 213 4.776510 8 F s 358 4.158143 13 C s 97 3.774646 4 C s 43 3.501894 2 C s 445 -3.458250 16 F s 10 2.946672 1 F s 155 -2.885401 6 F s 101 -2.771807 4 C s 362 -2.548564 13 C s Vector 341 Occ=0.000000D+00 E= 4.251986D+00 MO Center= 4.7D-01, 2.0D-01, 7.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.860487 10 C s 329 -4.290493 12 F s 300 -4.023867 11 F s 68 -3.901214 3 F s 10 -3.384073 1 F s 155 -3.254900 6 F s 39 2.963482 2 C s 101 -2.964854 4 C s 213 -2.431438 8 F s 362 2.358956 13 C s Vector 342 Occ=0.000000D+00 E= 4.275892D+00 MO Center= 2.1D-01, -1.0D-01, 4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.817047 7 C s 445 3.337985 16 F s 97 -2.871851 4 C s 275 -2.645776 10 C s 387 2.494714 14 F s 362 2.390159 13 C s 213 -2.356400 8 F s 188 2.002685 7 C s 68 1.814274 3 F s 10 1.679050 1 F s Vector 343 Occ=0.000000D+00 E= 4.286274D+00 MO Center= 2.4D-02, -2.9D-01, 2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.732324 4 C s 184 -3.870903 7 C s 97 3.798554 4 C s 329 3.135000 12 F s 43 -2.414560 2 C s 126 -2.404725 5 F s 271 -2.063096 10 C s 188 -2.003775 7 C s 10 -1.771011 1 F s 358 1.759030 13 C s Vector 344 Occ=0.000000D+00 E= 4.312110D+00 MO Center= -1.7D-01, -4.9D-01, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.370164 4 C s 126 6.655361 5 F s 184 -4.840391 7 C s 43 -4.716353 2 C s 97 -4.701992 4 C s 271 4.426165 10 C s 329 -4.208573 12 F s 213 3.981279 8 F s 155 3.271299 6 F s 188 -3.091866 7 C s Vector 345 Occ=0.000000D+00 E= 4.324473D+00 MO Center= 2.2D-01, 5.4D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.281638 10 C s 242 5.465917 9 F s 184 -5.274389 7 C s 362 -4.089158 13 C s 329 3.812112 12 F s 300 2.791273 11 F s 271 -2.302177 10 C s 101 -2.253920 4 C s 43 -2.071885 2 C s 68 -1.947857 3 F s Vector 346 Occ=0.000000D+00 E= 4.329143D+00 MO Center= -3.6D-01, 1.2D-02, 1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.471348 7 C s 275 -9.221022 10 C s 184 -6.508335 7 C s 101 -4.832634 4 C s 242 3.749312 9 F s 445 -3.436578 16 F s 10 -3.207515 1 F s 213 3.144191 8 F s 362 2.281405 13 C s 191 2.193033 7 C pz Vector 347 Occ=0.000000D+00 E= 4.358619D+00 MO Center= 7.2D-02, -1.0D-01, -4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.828342 4 C s 275 -13.149463 10 C s 362 8.869756 13 C s 43 -8.310285 2 C s 188 -3.610687 7 C s 103 3.133176 4 C py 300 -3.054146 11 F s 126 2.892760 5 F s 155 2.826267 6 F s 304 2.674000 11 F s Vector 348 Occ=0.000000D+00 E= 4.369918D+00 MO Center= 4.8D-01, -8.2D-01, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.518511 7 C s 275 -13.165334 10 C s 101 -10.697300 4 C s 213 5.046237 8 F s 217 -3.308709 8 F s 242 3.049909 9 F s 191 3.019068 7 C pz 271 -2.655589 10 C s 102 -2.582031 4 C px 246 -2.413661 9 F s Vector 349 Occ=0.000000D+00 E= 4.378625D+00 MO Center= 3.0D-01, -4.8D-02, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.463054 7 C s 300 -3.445817 11 F s 271 3.357409 10 C s 275 -3.209182 10 C s 97 -3.152288 4 C s 242 3.019200 9 F s 213 -2.862984 8 F s 445 -2.458553 16 F s 449 2.452254 16 F s 362 -2.187266 13 C s Vector 350 Occ=0.000000D+00 E= 4.405593D+00 MO Center= -8.0D-02, -1.2D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.457980 10 C s 362 -4.662208 13 C s 242 -3.573952 9 F s 188 3.222485 7 C s 271 2.834058 10 C s 358 -2.792848 13 C s 126 -2.773238 5 F s 184 2.512931 7 C s 97 2.350541 4 C s 217 -2.169308 8 F s Vector 351 Occ=0.000000D+00 E= 4.418688D+00 MO Center= -2.9D-01, 3.1D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.701151 4 C s 275 -7.145113 10 C s 43 -5.746129 2 C s 97 3.654035 4 C s 329 -3.371295 12 F s 188 2.868880 7 C s 213 -2.504836 8 F s 39 -2.388186 2 C s 130 -2.163976 5 F s 126 1.993556 5 F s Vector 352 Occ=0.000000D+00 E= 4.429728D+00 MO Center= -2.2D-01, 2.1D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.442111 10 C s 101 6.036941 4 C s 362 -5.542352 13 C s 43 -5.335326 2 C s 329 4.937178 12 F s 126 4.792228 5 F s 333 -3.966691 12 F s 130 -3.750544 5 F s 184 -3.113613 7 C s 188 2.832707 7 C s Vector 353 Occ=0.000000D+00 E= 4.476747D+00 MO Center= -2.6D-01, 1.5D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.181197 2 C s 101 -2.056614 4 C s 97 1.905080 4 C s 213 1.838464 8 F s 358 -1.819927 13 C s 184 -1.778556 7 C s 275 1.781529 10 C s 362 -1.759382 13 C s 271 -1.697664 10 C s 181 -1.666727 7 C px Vector 354 Occ=0.000000D+00 E= 4.861073D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.621399 4 C s 43 -5.629148 2 C s 188 -2.340442 7 C s 184 1.564707 7 C s 275 -1.513177 10 C s 36 -1.421095 2 C px 103 1.373819 4 C py 467 1.345724 17 H s 469 -1.207217 17 H px 97 -1.035547 4 C s Vector 355 Occ=0.000000D+00 E= 6.297800D+00 MO Center= 1.1D+00, -7.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.118994 7 C s 101 -2.414530 4 C s 278 1.950419 10 C pz 362 -1.863349 13 C s 43 1.292946 2 C s 275 -1.123610 10 C s 190 0.949383 7 C py 271 0.922728 10 C s 384 0.882983 14 F px 380 -0.712569 14 F px Vector 356 Occ=0.000000D+00 E= 6.313525D+00 MO Center= 3.3D-01, -4.2D-01, 4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.603978 10 C s 188 -1.352792 7 C s 43 1.262201 2 C s 97 -0.806528 4 C s 103 -0.791438 4 C py 213 -0.763925 8 F s 414 -0.719212 15 F py 101 -0.677760 4 C s 186 -0.669013 7 C py 184 0.646264 7 C s Vector 357 Occ=0.000000D+00 E= 6.321849D+00 MO Center= -3.0D-01, 8.8D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.326224 7 C s 43 2.211240 2 C s 39 1.641098 2 C s 97 -1.611133 4 C s 101 -1.343949 4 C s 275 1.282314 10 C s 191 -0.877817 7 C pz 14 -0.747107 1 F s 67 0.731434 3 F pz 271 0.689572 10 C s Vector 358 Occ=0.000000D+00 E= 6.330136D+00 MO Center= -3.9D-01, 2.8D-01, 4.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.194042 2 C s 188 -1.861058 7 C s 43 1.275908 2 C s 184 -0.808770 7 C s 72 -0.801997 3 F s 41 0.697292 2 C py 14 -0.676397 1 F s 35 -0.675021 2 C s 443 -0.632441 16 F py 102 0.609211 4 C px Vector 359 Occ=0.000000D+00 E= 6.332632D+00 MO Center= 4.9D-01, -1.1D-01, 1.5D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.077218 10 C s 43 -2.289238 2 C s 362 -2.246396 13 C s 188 2.038827 7 C s 97 -1.196672 4 C s 360 -1.160302 13 C py 189 -0.987792 7 C px 391 -0.938289 14 F s 449 0.829635 16 F s 414 -0.798314 15 F py Vector 360 Occ=0.000000D+00 E= 6.344724D+00 MO Center= 2.1D-02, 2.8D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.273472 7 C s 39 -2.490206 2 C s 275 -2.428345 10 C s 43 -1.829829 2 C s 101 -1.708548 4 C s 102 -1.323134 4 C px 278 0.950709 10 C pz 184 0.901914 7 C s 276 0.754902 10 C px 35 0.695154 2 C s Vector 361 Occ=0.000000D+00 E= 6.354422D+00 MO Center= 3.0D-01, 1.0D-01, 8.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.232706 10 C s 362 -3.088636 13 C s 188 -2.773776 7 C s 358 -2.504606 13 C s 101 2.491121 4 C s 184 1.569226 7 C s 43 -1.453810 2 C s 39 -1.015871 2 C s 391 0.949241 14 F s 365 0.898105 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367218D+00 MO Center= -7.2D-01, -1.1D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.737443 10 C s 101 -2.877488 4 C s 189 -2.740250 7 C px 278 -1.899540 10 C pz 191 -1.590404 7 C pz 188 -1.571872 7 C s 97 1.287663 4 C s 102 -1.170058 4 C px 39 -1.103841 2 C s 43 -0.977027 2 C s Vector 363 Occ=0.000000D+00 E= 6.379926D+00 MO Center= 8.7D-02, 2.4D-01, 3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.944367 4 C s 188 -2.836785 7 C s 102 1.666424 4 C px 189 1.647228 7 C px 275 -1.411253 10 C s 97 -1.041591 4 C s 184 1.024181 7 C s 39 0.968620 2 C s 43 -0.936670 2 C s 358 0.889659 13 C s Vector 364 Occ=0.000000D+00 E= 6.397328D+00 MO Center= -2.6D-01, 3.6D-01, 4.4D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.134398 10 C s 101 -2.560173 4 C s 449 -1.171165 16 F s 188 -1.127063 7 C s 189 -1.104626 7 C px 359 -0.980264 13 C px 191 -0.927481 7 C pz 277 -0.747593 10 C py 362 -0.750781 13 C s 384 -0.720519 14 F px Vector 365 Occ=0.000000D+00 E= 6.398559D+00 MO Center= 5.5D-01, -4.5D-02, 6.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.680285 4 C s 188 -2.580968 7 C s 362 -1.960933 13 C s 97 -1.825657 4 C s 275 1.762399 10 C s 39 1.646041 2 C s 358 -1.439223 13 C s 272 -0.941396 10 C px 391 0.862290 14 F s 304 0.823492 11 F s Vector 366 Occ=0.000000D+00 E= 6.404864D+00 MO Center= 4.0D-01, 6.1D-02, 8.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.903229 4 C s 188 -2.916770 7 C s 275 2.462934 10 C s 271 -1.749887 10 C s 362 -1.188190 13 C s 43 -1.139735 2 C s 360 -1.134669 13 C py 391 -1.065644 14 F s 189 0.859754 7 C px 329 0.766134 12 F s Vector 367 Occ=0.000000D+00 E= 6.409652D+00 MO Center= 1.1D-01, -3.1D-02, -6.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.065162 13 C s 275 2.450797 10 C s 271 -1.464667 10 C s 188 -1.363306 7 C s 184 1.120389 7 C s 354 -0.879296 13 C s 210 -0.782027 8 F px 420 -0.772455 15 F s 273 0.764831 10 C py 65 0.740429 3 F px Vector 368 Occ=0.000000D+00 E= 6.418437D+00 MO Center= -1.8D-01, -4.2D-02, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.628562 4 C s 188 -3.291967 7 C s 275 2.857582 10 C s 43 -1.820022 2 C s 362 -1.528825 13 C s 358 1.387640 13 C s 102 1.182719 4 C px 184 -1.085633 7 C s 271 -1.053082 10 C s 449 -0.882516 16 F s Vector 369 Occ=0.000000D+00 E= 6.422021D+00 MO Center= -1.8D-01, -6.3D-01, -6.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.449116 4 C s 188 -1.307524 7 C s 102 1.045467 4 C px 98 -0.936182 4 C px 130 -0.889802 5 F s 189 0.865707 7 C px 152 -0.816389 6 F px 278 0.733547 10 C pz 210 -0.718555 8 F px 99 -0.692301 4 C py Vector 370 Occ=0.000000D+00 E= 6.435512D+00 MO Center= 1.0D-01, -1.4D-01, -4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.045797 7 C s 362 -1.672032 13 C s 184 -1.578114 7 C s 101 1.442209 4 C s 43 -1.337893 2 C s 130 -1.261683 5 F s 100 1.138646 4 C pz 333 -1.067493 12 F s 273 1.004241 10 C py 278 0.951692 10 C pz Vector 371 Occ=0.000000D+00 E= 6.447633D+00 MO Center= 7.6D-01, -1.1D-01, -2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.457859 10 C s 188 -3.002260 7 C s 101 2.471720 4 C s 97 -1.882363 4 C s 43 -1.521409 2 C s 271 -1.369349 10 C s 358 1.291029 13 C s 333 -1.122571 12 F s 362 -1.111387 13 C s 187 1.064193 7 C pz Vector 372 Occ=0.000000D+00 E= 6.454452D+00 MO Center= 4.0D-01, -2.9D-01, 7.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.351715 13 C s 43 -2.183181 2 C s 362 2.051178 13 C s 101 1.783649 4 C s 271 1.363878 10 C s 246 -1.243808 9 F s 333 -1.185589 12 F s 449 -1.185137 16 F s 354 -1.111753 13 C s 187 -0.995801 7 C pz Vector 373 Occ=0.000000D+00 E= 6.462234D+00 MO Center= -1.3D-01, -4.1D-02, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.377926 10 C s 101 -2.736329 4 C s 358 2.260957 13 C s 39 -2.040764 2 C s 43 1.917032 2 C s 362 -1.913979 13 C s 271 -1.587464 10 C s 272 1.499626 10 C px 103 -1.308709 4 C py 99 1.193854 4 C py Vector 374 Occ=0.000000D+00 E= 6.509218D+00 MO Center= -7.1D-01, 2.7D-01, 7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.820029 4 C s 188 -5.039300 7 C s 275 3.194756 10 C s 184 2.509204 7 C s 43 -1.657639 2 C s 362 -1.590652 13 C s 445 1.355603 16 F s 39 1.157059 2 C s 102 1.129741 4 C px 99 -1.083689 4 C py Vector 375 Occ=0.000000D+00 E= 6.521139D+00 MO Center= -2.3D-01, 6.5D-02, 5.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.030078 7 C s 275 -3.636118 10 C s 97 3.517625 4 C s 271 2.925314 10 C s 184 -2.508460 7 C s 101 -2.208384 4 C s 39 -1.830248 2 C s 130 -1.397096 5 F s 358 -1.311084 13 C s 191 1.277603 7 C pz Vector 376 Occ=0.000000D+00 E= 6.527407D+00 MO Center= 6.6D-01, -7.5D-02, -5.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.341418 10 C s 362 -1.505233 13 C s 185 1.452282 7 C px 246 -1.081074 9 F s 186 0.973336 7 C py 278 0.971198 10 C pz 101 -0.928551 4 C s 328 -0.860114 12 F pz 159 0.797272 6 F s 332 0.794920 12 F pz Vector 377 Occ=0.000000D+00 E= 6.549420D+00 MO Center= -4.6D-01, -2.5D-01, -6.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -4.555009 13 C s 101 4.484845 4 C s 275 4.249541 10 C s 43 -3.244050 2 C s 188 3.024908 7 C s 97 3.005209 4 C s 217 -2.314002 8 F s 184 2.033565 7 C s 39 1.895657 2 C s 130 -1.628856 5 F s Vector 378 Occ=0.000000D+00 E= 6.558335D+00 MO Center= 1.8D-01, -3.6D-01, -2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.754931 10 C s 362 -4.005449 13 C s 101 -3.078734 4 C s 188 3.006565 7 C s 184 2.358083 7 C s 271 1.824275 10 C s 358 -1.803936 13 C s 100 -1.537416 4 C pz 333 -1.500796 12 F s 246 -1.411337 9 F s Vector 379 Occ=0.000000D+00 E= 6.573998D+00 MO Center= -9.5D-03, -2.5D-01, -6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.959660 7 C s 275 3.882888 10 C s 97 -3.599249 4 C s 271 2.634104 10 C s 188 2.590555 7 C s 101 -2.014425 4 C s 362 -1.885007 13 C s 43 -1.841384 2 C s 189 -1.797987 7 C px 304 -1.671688 11 F s Vector 380 Occ=0.000000D+00 E= 6.582842D+00 MO Center= 1.2D+00, -5.8D-02, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.024363 10 C s 188 -7.966920 7 C s 271 4.684369 10 C s 184 -4.082120 7 C s 101 3.606141 4 C s 362 -3.085835 13 C s 333 -1.567789 12 F s 304 -1.427140 11 F s 267 -1.276749 10 C s 191 -1.163523 7 C pz Vector 381 Occ=0.000000D+00 E= 6.619322D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.267401 4 C s 43 -5.418081 2 C s 39 -4.858472 2 C s 97 3.873889 4 C s 103 1.402508 4 C py 184 1.399888 7 C s 271 -1.359029 10 C s 358 1.311553 13 C s 14 1.195226 1 F s 186 1.182727 7 C py Vector 382 Occ=0.000000D+00 E= 6.741961D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.280759 7 C s 275 -2.143601 10 C s 271 -1.526997 10 C s 101 1.461421 4 C s 97 1.375917 4 C s 184 1.311562 7 C s 43 -1.206888 2 C s 9 0.999011 1 F pz 39 -0.995418 2 C s 5 -0.741491 1 F pz Vector 383 Occ=0.000000D+00 E= 6.779277D+00 MO Center= 6.1D-01, -6.1D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.179982 4 C s 385 -1.088495 14 F py 97 1.003250 4 C s 360 0.809332 13 C py 381 0.804352 14 F py 188 -0.792753 7 C s 356 -0.652211 13 C py 391 0.635186 14 F s 273 -0.616181 10 C py 327 0.565541 12 F py Vector 384 Occ=0.000000D+00 E= 6.815262D+00 MO Center= 2.8D-01, -3.9D-01, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.895253 4 C pz 273 -0.773800 10 C py 329 0.684202 12 F s 290 0.668877 10 C dzz 211 -0.657436 8 F py 297 -0.635291 11 F px 185 -0.619207 7 C px 184 0.611437 7 C s 39 -0.597101 2 C s 104 0.588255 4 C pz Vector 385 Occ=0.000000D+00 E= 6.829161D+00 MO Center= 3.4D-01, -4.7D-02, 1.8D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.315332 7 C s 184 1.847255 7 C s 101 -1.434157 4 C s 358 -1.194679 13 C s 271 1.052971 10 C s 442 -1.042738 16 F px 362 -1.010334 13 C s 97 -0.873326 4 C s 355 -0.862306 13 C px 180 -0.853870 7 C s Vector 386 Occ=0.000000D+00 E= 6.881995D+00 MO Center= 2.0D-01, -9.0D-02, -6.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.651594 7 C s 101 -2.891823 4 C s 275 -2.264912 10 C s 43 0.968908 2 C s 184 0.896175 7 C s 115 -0.792582 4 C dyz 297 -0.726982 11 F px 327 0.672204 12 F py 276 0.659192 10 C px 200 0.643731 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.940931D+00 MO Center= 4.8D-01, -4.1D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.071748 2 C s 358 -1.017490 13 C s 211 0.906490 8 F py 362 0.765323 13 C s 288 0.737295 10 C dyy 99 0.721294 4 C py 241 -0.724177 9 F pz 190 -0.710947 7 C py 327 0.682210 12 F py 189 -0.663910 7 C px Vector 388 Occ=0.000000D+00 E= 8.668700D+00 MO Center= 8.3D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.518519 13 C s 271 -9.949451 10 C s 184 3.363320 7 C s 354 3.232035 13 C s 372 -3.039072 13 C dxx 375 -3.040527 13 C dyy 377 -2.983596 13 C dzz 366 -2.477516 13 C dxx 369 -2.477438 13 C dyy 371 -2.433367 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677358D+00 MO Center= -1.0D-02, -3.2D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.331017 7 C s 97 -8.769884 4 C s 358 -4.509423 13 C s 271 -3.956952 10 C s 180 2.810871 7 C s 203 -2.778449 7 C dzz 198 -2.743052 7 C dxx 201 -2.723016 7 C dyy 39 2.326138 2 C s 195 -2.220766 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700247D+00 MO Center= -1.2D+00, 6.6D-01, -7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.603491 2 C s 97 -6.362915 4 C s 271 4.601437 10 C s 184 -4.123183 7 C s 35 3.406543 2 C s 53 -3.017276 2 C dxx 58 -2.871940 2 C dzz 56 -2.853666 2 C dyy 101 -2.655464 4 C s 47 -2.488513 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722465D+00 MO Center= -6.1D-01, 2.4D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.875050 4 C s 271 -5.236940 10 C s 39 5.175332 2 C s 358 -3.766014 13 C s 35 3.154465 2 C s 93 2.780139 4 C s 101 -2.155122 4 C s 267 -2.161404 10 C s 114 -2.119354 4 C dyy 116 -2.101240 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772398D+00 MO Center= 2.8D-01, -1.8D-01, -2.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.672401 7 C s 271 6.413543 10 C s 97 4.178482 4 C s 180 3.307882 7 C s 267 3.097561 10 C s 93 2.508664 4 C s 192 -1.952226 7 C dxx 197 -1.933639 7 C dzz 198 -1.940943 7 C dxx 203 -1.922135 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983801D+00 MO Center= 4.1D-01, -3.5D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.661722 4 C s 188 -1.243406 7 C s 275 1.036615 10 C s 397 -0.947679 14 F dxz 39 -0.920423 2 C s 271 0.832164 10 C s 457 0.770510 16 F dyz 184 -0.732555 7 C s 101 0.598845 4 C s 428 -0.583850 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993142D+00 MO Center= 8.0D-01, -7.4D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.738545 4 C s 428 -0.735953 15 F dyz 188 0.580607 7 C s 271 0.581232 10 C s 39 -0.577642 2 C s 395 0.563130 14 F dxx 400 -0.537835 14 F dzz 251 -0.520097 9 F dxy 425 0.484360 15 F dxy 43 -0.475620 2 C s Vector 395 Occ=0.000000D+00 E= 9.008305D+00 MO Center= 2.6D-01, 7.7D-02, 1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.378506 2 C s 358 -1.054210 13 C s 188 -0.849974 7 C s 457 0.821128 16 F dyz 97 -0.734428 4 C s 184 -0.712573 7 C s 425 0.712988 15 F dxy 454 0.645207 16 F dxy 271 0.614264 10 C s 14 -0.574449 1 F s Vector 396 Occ=0.000000D+00 E= 9.010358D+00 MO Center= -9.2D-01, 2.3D-01, -7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.321488 7 C s 97 -0.895912 4 C s 101 -0.812362 4 C s 184 0.689985 7 C s 78 0.575301 3 F dxz 138 -0.519394 5 F dyz 167 -0.501983 6 F dyz 136 0.487806 5 F dxz 312 0.455305 11 F dyz 165 0.409249 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010763D+00 MO Center= 1.8D-02, -3.2D-01, -2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.860306 2 C s 358 0.836505 13 C s 136 0.549287 5 F dxz 254 0.459569 9 F dyz 188 0.452225 7 C s 425 0.452982 15 F dxy 78 -0.449520 3 F dxz 273 0.425670 10 C py 251 0.406430 9 F dxy 138 -0.399018 5 F dyz Vector 398 Occ=0.000000D+00 E= 9.021241D+00 MO Center= 8.1D-01, 1.8D-01, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.323084 13 C s 97 1.107645 4 C s 39 1.045835 2 C s 188 1.019634 7 C s 312 -0.964491 11 F dyz 339 0.888311 12 F dxz 362 -0.780494 13 C s 275 0.612422 10 C s 213 0.557972 8 F s 318 0.469987 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023871D+00 MO Center= 3.6D-01, -2.9D-01, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.825166 9 F dxy 39 0.808758 2 C s 188 -0.730203 7 C s 223 0.706011 8 F dxz 275 0.668940 10 C s 271 0.613026 10 C s 101 0.606314 4 C s 126 0.508553 5 F s 329 0.464229 12 F s 78 -0.436760 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025530D+00 MO Center= 4.7D-01, -1.9D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.967840 4 C s 188 0.840565 7 C s 312 -0.614075 11 F dyz 184 0.584378 7 C s 164 0.543941 6 F dxy 35 0.503820 2 C s 223 0.497347 8 F dxz 426 0.473535 15 F dxz 358 -0.459899 13 C s 362 -0.430748 13 C s Vector 401 Occ=0.000000D+00 E= 9.068222D+00 MO Center= -2.2D-01, 5.8D-01, -5.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.744894 10 C s 80 0.583671 3 F dyz 362 0.526796 13 C s 101 -0.491225 4 C s 39 -0.485027 2 C s 72 0.463804 3 F s 77 0.465660 3 F dxy 285 -0.446443 10 C dxx 164 0.443227 6 F dxy 19 -0.427844 1 F dxy Vector 402 Occ=0.000000D+00 E= 9.083866D+00 MO Center= -1.5D-01, -3.1D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.044286 10 C s 358 0.867796 13 C s 135 0.580246 5 F dxy 251 -0.519016 9 F dxy 362 -0.475007 13 C s 187 -0.441121 7 C pz 164 -0.432393 6 F dxy 39 -0.428279 2 C s 101 -0.424364 4 C s 267 0.413807 10 C s Vector 403 Occ=0.000000D+00 E= 9.087158D+00 MO Center= -3.5D-01, 7.7D-01, -7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.208922 10 C s 275 1.119389 10 C s 77 0.834486 3 F dxy 43 -0.827222 2 C s 101 0.823045 4 C s 362 -0.663896 13 C s 19 -0.618931 1 F dxy 80 0.622001 3 F dyz 246 -0.531660 9 F s 180 -0.512444 7 C s Vector 404 Occ=0.000000D+00 E= 9.098311D+00 MO Center= 4.1D-01, -6.3D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.890523 14 F dxy 397 0.872724 14 F dxz 39 -0.646069 2 C s 180 0.595600 7 C s 402 -0.450790 14 F dxy 403 -0.451556 14 F dxz 164 0.434830 6 F dxy 428 -0.432825 15 F dyz 454 -0.433187 16 F dxy 358 -0.397573 13 C s Vector 405 Occ=0.000000D+00 E= 9.105968D+00 MO Center= 3.1D-01, 7.9D-02, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.033455 7 C s 39 -0.871316 2 C s 101 -0.692745 4 C s 455 0.678370 16 F dxz 275 0.616189 10 C s 180 0.582228 7 C s 339 -0.504633 12 F dxz 362 -0.506440 13 C s 271 0.494057 10 C s 424 -0.452948 15 F dxx Vector 406 Occ=0.000000D+00 E= 9.114370D+00 MO Center= -8.6D-01, 3.2D-01, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.568691 13 C s 184 0.818530 7 C s 97 -0.763154 4 C s 19 0.709090 1 F dxy 180 -0.629935 7 C s 43 0.506602 2 C s 185 -0.505242 7 C px 333 -0.495695 12 F s 466 0.494621 17 H s 135 -0.410176 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119493D+00 MO Center= -6.7D-01, 3.8D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.242871 4 C s 19 -1.033965 1 F dxy 358 -0.900769 13 C s 362 -0.770461 13 C s 164 -0.753208 6 F dxy 275 0.736983 10 C s 271 0.614292 10 C s 101 0.565898 4 C s 25 0.539167 1 F dxy 77 -0.535732 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.126183D+00 MO Center= 6.2D-01, -2.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.669720 4 C s 358 -1.613285 13 C s 271 1.252981 10 C s 93 0.640890 4 C s 354 0.631388 13 C s 189 0.542681 7 C px 362 -0.509652 13 C s 43 -0.497003 2 C s 372 0.497434 13 C dxx 217 -0.479008 8 F s Vector 409 Occ=0.000000D+00 E= 9.134228D+00 MO Center= -3.2D-01, -1.7D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.330057 10 C s 101 0.996441 4 C s 362 -0.748391 13 C s 338 -0.675265 12 F dxy 188 -0.644095 7 C s 43 -0.633876 2 C s 39 -0.621603 2 C s 97 -0.558983 4 C s 223 -0.524325 8 F dxz 100 -0.499520 4 C pz Vector 410 Occ=0.000000D+00 E= 9.141053D+00 MO Center= 8.0D-01, 1.3D-01, -6.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.357802 10 C s 43 0.795410 2 C s 39 0.753217 2 C s 309 -0.719198 11 F dxy 186 -0.709747 7 C py 251 0.706219 9 F dxy 252 0.652903 9 F dxz 225 0.615944 8 F dyz 362 -0.609508 13 C s 101 -0.579218 4 C s Vector 411 Occ=0.000000D+00 E= 9.147915D+00 MO Center= 4.5D-01, -2.3D-01, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.212043 13 C s 184 -0.885650 7 C s 97 0.871064 4 C s 354 -0.838092 13 C s 188 0.666875 7 C s 43 -0.648132 2 C s 271 -0.641658 10 C s 164 -0.607292 6 F dxy 339 -0.556772 12 F dxz 304 0.530174 11 F s Vector 412 Occ=0.000000D+00 E= 9.148828D+00 MO Center= -4.5D-01, 3.1D-01, -5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.291064 4 C s 39 -0.680396 2 C s 77 -0.682765 3 F dxy 93 -0.683794 4 C s 35 0.542605 2 C s 43 -0.536465 2 C s 114 -0.532699 4 C dyy 19 -0.495309 1 F dxy 20 0.495339 1 F dxz 165 -0.451634 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.163107D+00 MO Center= -5.6D-01, 7.9D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.654565 4 C s 39 -1.192142 2 C s 97 1.151156 4 C s 358 0.799122 13 C s 43 -0.649380 2 C s 42 -0.615315 2 C pz 338 -0.593642 12 F dxy 188 -0.579068 7 C s 19 -0.551410 1 F dxy 81 -0.481865 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.172919D+00 MO Center= 2.3D-01, -2.6D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.811781 10 C s 267 -1.236693 10 C s 275 1.159778 10 C s 39 0.623699 2 C s 304 -0.567326 11 F s 333 -0.559273 12 F s 288 -0.510616 10 C dyy 285 -0.507084 10 C dxx 101 -0.473582 4 C s 458 0.468840 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183285D+00 MO Center= -2.2D-01, 5.2D-02, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.051899 7 C s 97 -1.651512 4 C s 180 -1.063293 7 C s 100 -0.947796 4 C pz 271 -0.830860 10 C s 358 -0.808523 13 C s 101 0.800320 4 C s 201 -0.714273 7 C dyy 275 0.682256 10 C s 203 -0.665398 7 C dzz Vector 416 Occ=0.000000D+00 E= 9.186238D+00 MO Center= 9.4D-02, 8.9D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.466736 7 C s 271 -1.873779 10 C s 180 -1.214043 7 C s 97 -1.003606 4 C s 272 0.867536 10 C px 198 -0.660430 7 C dxx 201 -0.649222 7 C dyy 203 -0.612698 7 C dzz 217 -0.572274 8 F s 338 -0.571349 12 F dxy Vector 417 Occ=0.000000D+00 E= 9.215852D+00 MO Center= 7.9D-02, -1.9D-01, -4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.019446 2 C s 271 -1.780482 10 C s 358 -1.650332 13 C s 97 0.913034 4 C s 186 -0.911889 7 C py 35 -0.774766 2 C s 275 -0.755642 10 C s 187 0.748429 7 C pz 242 0.678195 9 F s 213 -0.650572 8 F s Vector 418 Occ=0.000000D+00 E= 9.222246D+00 MO Center= 3.3D-01, -3.8D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.636216 4 C s 188 2.347320 7 C s 271 2.274727 10 C s 358 -1.047484 13 C s 223 0.896396 8 F dxz 101 -0.873261 4 C s 275 -0.869222 10 C s 93 -0.851745 4 C s 155 -0.788301 6 F s 300 -0.735545 11 F s Vector 419 Occ=0.000000D+00 E= 9.226461D+00 MO Center= -7.6D-04, -1.8D-01, 7.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.657165 10 C s 97 -2.025719 4 C s 358 -1.371152 13 C s 101 1.053618 4 C s 267 -1.019860 10 C s 275 -0.928291 10 C s 93 0.822245 4 C s 242 0.782135 9 F s 185 -0.761626 7 C px 213 -0.753042 8 F s Vector 420 Occ=0.000000D+00 E= 9.241987D+00 MO Center= 5.7D-01, -2.6D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.775403 10 C s 97 1.623865 4 C s 184 -1.310825 7 C s 275 -0.853579 10 C s 457 0.836832 16 F dyz 359 -0.782690 13 C px 399 -0.694648 14 F dyz 101 0.623940 4 C s 420 0.597684 15 F s 267 0.588237 10 C s Vector 421 Occ=0.000000D+00 E= 9.258592D+00 MO Center= 7.1D-01, -1.4D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.109280 7 C s 275 0.955358 10 C s 455 0.839903 16 F dxz 271 -0.817881 10 C s 428 0.761477 15 F dyz 329 0.729210 12 F s 188 -0.672443 7 C s 399 -0.614837 14 F dyz 396 0.541483 14 F dxy 454 -0.508466 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299455D+00 MO Center= -9.6D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.681292 4 C s 39 1.664306 2 C s 271 -1.043718 10 C s 93 -0.740880 4 C s 78 0.724423 3 F dxz 80 -0.709608 3 F dyz 275 0.677344 10 C s 184 -0.653983 7 C s 40 0.633967 2 C px 20 -0.601057 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308348D+00 MO Center= -1.1D+00, 2.7D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.125882 10 C s 184 -1.657543 7 C s 358 -1.336541 13 C s 97 1.250829 4 C s 20 -0.693645 1 F dxz 267 -0.575989 10 C s 180 0.555317 7 C s 225 0.554593 8 F dyz 19 -0.536706 1 F dxy 93 -0.482564 4 C s Vector 424 Occ=0.000000D+00 E= 9.318297D+00 MO Center= 2.1D-01, 1.7D-02, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.572581 7 C s 39 -0.740247 2 C s 274 0.706664 10 C pz 341 -0.656828 12 F dyz 271 -0.563194 10 C s 180 -0.540511 7 C s 310 -0.525538 11 F dxz 20 0.513528 1 F dxz 222 0.514831 8 F dxy 251 -0.514113 9 F dxy Vector 425 Occ=0.000000D+00 E= 9.339772D+00 MO Center= 4.1D-01, 1.9D-01, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.215009 7 C s 97 -1.037024 4 C s 341 0.883737 12 F dyz 362 -0.632907 13 C s 347 -0.571823 12 F dyz 180 -0.558089 7 C s 358 0.554756 13 C s 101 0.539422 4 C s 225 -0.527172 8 F dyz 310 -0.506989 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.375052D+00 MO Center= 2.7D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.349312 7 C s 271 1.542040 10 C s 39 -1.534305 2 C s 358 -1.156294 13 C s 180 -1.006825 7 C s 310 0.853228 11 F dxz 267 -0.774518 10 C s 35 0.645738 2 C s 316 -0.565020 11 F dxz 43 -0.555317 2 C s Vector 427 Occ=0.000000D+00 E= 9.423814D+00 MO Center= 7.3D-01, -3.4D-01, 9.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.493356 10 C s 184 -2.205494 7 C s 97 -1.498266 4 C s 39 1.274441 2 C s 267 -1.171829 10 C s 180 1.044846 7 C s 399 -0.695312 14 F dyz 310 -0.683724 11 F dxz 358 0.586498 13 C s 455 -0.554866 16 F dxz Vector 428 Occ=0.000000D+00 E= 9.432587D+00 MO Center= 1.4D-01, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.170703 4 C s 271 -1.130006 10 C s 188 -0.910836 7 C s 184 0.889222 7 C s 275 -0.850359 10 C s 289 -0.744784 10 C dyz 185 -0.724570 7 C px 310 -0.670732 11 F dxz 55 -0.654759 2 C dxz 115 0.581988 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.455021D+00 MO Center= 7.1D-01, -3.3D-01, -2.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.082131 4 C s 358 1.217663 13 C s 184 -1.070151 7 C s 222 -1.050711 8 F dxy 271 -1.050449 10 C s 341 -0.993974 12 F dyz 93 -0.872828 4 C s 228 0.722360 8 F dxy 347 0.687086 12 F dyz 188 0.610448 7 C s Vector 430 Occ=0.000000D+00 E= 9.513302D+00 MO Center= -5.3D-01, -1.2D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.701279 7 C s 275 -1.252854 10 C s 115 1.119987 4 C dyz 113 -0.844012 4 C dxz 39 -0.763335 2 C s 57 0.689014 2 C dyz 199 0.654343 7 C dxy 200 -0.644346 7 C dxz 271 0.619331 10 C s 55 -0.598119 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549979D+00 MO Center= -7.2D-01, 1.1D-01, -8.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.032857 4 C s 39 -1.966866 2 C s 188 1.971735 7 C s 184 -1.885201 7 C s 101 -1.127052 4 C s 358 -0.939920 13 C s 271 0.906743 10 C s 116 -0.866611 4 C dzz 58 0.780757 2 C dzz 165 -0.743704 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580202D+00 MO Center= 3.7D-01, 5.0D-01, -9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.877997 10 C s 271 -1.223560 10 C s 101 -1.151999 4 C s 97 1.004375 4 C s 358 0.979081 13 C s 188 -0.877562 7 C s 184 0.856841 7 C s 39 -0.834407 2 C s 286 -0.836872 10 C dxy 338 0.817801 12 F dxy Vector 433 Occ=0.000000D+00 E= 9.604409D+00 MO Center= 7.4D-02, 2.0D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.516342 4 C s 39 -1.055202 2 C s 338 -0.820305 12 F dxy 225 -0.784687 8 F dyz 286 0.785153 10 C dxy 271 -0.780013 10 C s 202 0.715189 7 C dyz 344 0.633390 12 F dxy 267 0.625652 10 C s 112 -0.621310 4 C dxy Vector 434 Occ=0.000000D+00 E= 9.610045D+00 MO Center= -4.7D-01, -2.8D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.248291 4 C s 200 1.008047 7 C dxz 112 -0.909795 4 C dxy 113 0.838703 4 C dxz 93 -0.797201 4 C s 202 -0.700432 7 C dyz 39 -0.689292 2 C s 289 -0.675433 10 C dyz 225 0.671503 8 F dyz 252 -0.562162 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657159D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.352809 13 C s 373 -1.229817 13 C dxy 396 0.925442 14 F dxy 372 -0.913774 13 C dxx 416 0.908763 15 F s 402 -0.743425 14 F dxy 290 0.725744 10 C dzz 287 0.657194 10 C dxz 426 -0.634321 15 F dxz 419 -0.585444 15 F pz Vector 436 Occ=0.000000D+00 E= 9.675142D+00 MO Center= 5.6D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.213158 13 C dyz 455 1.024988 16 F dxz 184 0.940968 7 C s 445 0.858501 16 F s 461 -0.861835 16 F dxz 289 0.843204 10 C dyz 399 -0.821914 14 F dyz 387 -0.770190 14 F s 287 -0.753035 10 C dxz 373 0.755792 13 C dxy Vector 437 Occ=0.000000D+00 E= 9.737292D+00 MO Center= -1.3D-02, -1.2D-01, 6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.804667 13 C s 184 2.723811 7 C s 271 -2.385828 10 C s 275 2.324576 10 C s 362 -1.564919 13 C s 97 -1.552140 4 C s 375 -1.396623 13 C dyy 39 1.380148 2 C s 101 -1.302272 4 C s 372 -1.282447 13 C dxx Vector 438 Occ=0.000000D+00 E= 9.756365D+00 MO Center= -6.2D-01, 3.0D-01, -7.6D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.634238 13 C s 39 -2.975179 2 C s 275 2.019431 10 C s 97 1.589914 4 C s 271 -1.383665 10 C s 362 -1.311818 13 C s 68 -1.303849 3 F s 375 -1.290490 13 C dyy 372 -1.219227 13 C dxx 58 1.096119 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775286D+00 MO Center= -1.3D+00, 1.6D+00, -6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.047161 1 F s 101 1.746521 4 C s 68 -1.627658 3 F s 42 -1.618268 2 C pz 100 -1.261302 4 C pz 43 -1.186847 2 C s 38 -1.137386 2 C pz 22 -1.129640 1 F dyz 188 1.129594 7 C s 57 -1.117268 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.797935D+00 MO Center= 4.4D-01, -7.4D-02, -2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.042487 11 F s 362 1.640370 13 C s 188 -1.609866 7 C s 275 -1.588947 10 C s 329 -1.537527 12 F s 155 1.373152 6 F s 273 1.379741 10 C py 304 1.182676 11 F s 97 -1.174571 4 C s 43 1.160410 2 C s Vector 441 Occ=0.000000D+00 E= 9.807006D+00 MO Center= 2.7D-01, 2.2D-01, 4.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.604086 12 F s 126 -1.838555 5 F s 273 -1.736529 10 C py 100 1.515250 4 C pz 242 1.496903 9 F s 331 -1.367646 12 F py 155 1.285423 6 F s 416 1.206075 15 F s 186 -1.189375 7 C py 333 1.190259 12 F s Vector 442 Occ=0.000000D+00 E= 9.820312D+00 MO Center= 5.5D-02, -6.9D-02, 2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.693655 10 C s 126 2.095746 5 F s 300 1.767489 11 F s 416 1.387782 15 F s 100 -1.334952 4 C pz 272 -1.262346 10 C px 285 -1.203601 10 C dxx 184 -1.135810 7 C s 288 -1.071838 10 C dyy 101 -1.065922 4 C s Vector 443 Occ=0.000000D+00 E= 9.833941D+00 MO Center= 3.2D-01, -9.4D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.947116 8 F s 186 2.392440 7 C py 39 -1.898244 2 C s 242 -1.698584 9 F s 271 -1.680898 10 C s 97 1.605953 4 C s 215 1.525246 8 F py 201 -1.235922 7 C dyy 184 1.228074 7 C s 101 -1.182926 4 C s Vector 444 Occ=0.000000D+00 E= 9.849460D+00 MO Center= -1.9D-01, -3.9D-01, 2.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.143667 4 C s 155 1.956874 6 F s 387 1.652222 14 F s 360 1.488023 13 C py 271 -1.155603 10 C s 445 -1.133919 16 F s 68 1.126781 3 F s 116 -1.111502 4 C dzz 300 -1.066780 11 F s 100 0.962854 4 C pz Vector 445 Occ=0.000000D+00 E= 9.857374D+00 MO Center= 7.0D-01, -1.7D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.340550 7 C s 242 2.636179 9 F s 358 -2.053931 13 C s 416 -2.043706 15 F s 187 1.708112 7 C pz 359 1.680595 13 C px 101 -1.425905 4 C s 43 1.407364 2 C s 203 -1.330662 7 C dzz 449 1.228831 16 F s Vector 446 Occ=0.000000D+00 E= 9.868281D+00 MO Center= 4.8D-01, -3.7D-01, 3.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.227100 7 C s 184 -1.691512 7 C s 213 -1.641314 8 F s 445 1.642583 16 F s 271 1.511225 10 C s 242 -1.437111 9 F s 300 1.193317 11 F s 362 -1.023392 13 C s 359 1.001898 13 C px 201 0.976949 7 C dyy Vector 447 Occ=0.000000D+00 E= 9.878466D+00 MO Center= 6.9D-01, -2.8D-01, 6.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.505661 10 C s 275 -2.162872 10 C s 97 -2.132950 4 C s 300 1.861439 11 F s 387 1.860434 14 F s 155 -1.370742 6 F s 329 1.353321 12 F s 272 -1.304363 10 C px 285 -1.302825 10 C dxx 358 -1.261519 13 C s Vector 448 Occ=0.000000D+00 E= 2.298740D+01 MO Center= -9.0D-01, 1.1D+00, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.692028 10 C s 64 5.568294 3 F s 101 -4.596976 4 C s 188 4.335177 7 C s 6 -4.192804 1 F s 68 3.888585 3 F s 10 -3.013159 1 F s 362 2.646990 13 C s 383 2.638466 14 F s 43 2.380730 2 C s Vector 449 Occ=0.000000D+00 E= 2.301974D+01 MO Center= 1.2D+00, 1.5D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.734171 15 F s 416 4.993916 15 F s 441 -3.885356 16 F s 445 -2.840870 16 F s 424 -2.719861 15 F dxx 427 -2.705751 15 F dyy 429 -2.716314 15 F dzz 296 2.515412 11 F s 275 -2.402918 10 C s 433 -2.300181 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306189D+01 MO Center= 2.3D-01, -4.5D-01, 1.3D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.622794 14 F s 101 -5.071814 4 C s 387 4.235334 14 F s 441 -3.277220 16 F s 412 -3.009591 15 F s 64 -2.460301 3 F s 6 2.387307 1 F s 445 -2.379808 16 F s 395 -2.273671 14 F dxx 398 -2.279372 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316694D+01 MO Center= -1.4D-01, -1.9D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.232695 6 F s 296 4.275745 11 F s 155 4.029547 6 F s 300 3.330296 11 F s 64 -3.243580 3 F s 188 -3.229664 7 C s 101 2.854729 4 C s 68 -2.346584 3 F s 43 -2.224093 2 C s 163 -2.121353 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323447D+01 MO Center= -1.4D-01, 1.3D-01, -9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.758493 9 F s 242 4.231776 9 F s 6 4.005250 1 F s 209 -3.280273 8 F s 10 2.966636 1 F s 213 -2.937698 8 F s 43 2.607120 2 C s 64 2.265587 3 F s 151 2.263849 6 F s 155 2.050290 6 F s Vector 453 Occ=0.000000D+00 E= 2.327629D+01 MO Center= 3.6D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.590714 11 F s 300 4.067776 11 F s 325 -3.196116 12 F s 64 3.034069 3 F s 151 -2.910450 6 F s 329 -2.856940 12 F s 122 2.653173 5 F s 155 -2.608177 6 F s 43 2.533028 2 C s 126 2.531949 5 F s Vector 454 Occ=0.000000D+00 E= 2.330957D+01 MO Center= -1.1D-01, -2.4D-01, 4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.852668 8 F s 6 3.739559 1 F s 383 3.600948 14 F s 213 3.526228 8 F s 275 -3.413660 10 C s 10 3.204791 1 F s 441 3.104991 16 F s 387 2.971997 14 F s 188 2.825859 7 C s 362 2.542909 13 C s Vector 455 Occ=0.000000D+00 E= 2.336927D+01 MO Center= 3.4D-02, -1.2D-01, 7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.936758 16 F s 445 4.112726 16 F s 238 3.249904 9 F s 383 3.254924 14 F s 242 3.005725 9 F s 6 -2.827266 1 F s 362 2.700475 13 C s 387 2.713117 14 F s 209 -2.382913 8 F s 10 -2.261183 1 F s Vector 456 Occ=0.000000D+00 E= 2.348689D+01 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.641176 7 C s 101 -9.703597 4 C s 275 -8.420638 10 C s 209 4.092872 8 F s 238 3.914854 9 F s 122 -3.732171 5 F s 213 3.388409 8 F s 126 -3.246883 5 F s 242 3.213073 9 F s 325 -3.044073 12 F s Vector 457 Occ=0.000000D+00 E= 2.352130D+01 MO Center= -2.5D-01, -1.2D-01, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.573136 10 C s 101 11.240325 4 C s 43 -6.327779 2 C s 122 5.045083 5 F s 362 4.950650 13 C s 126 4.785609 5 F s 325 -4.184620 12 F s 329 -3.934309 12 F s 151 3.087086 6 F s 97 -3.033962 4 C s Vector 458 Occ=0.000000D+00 E= 2.355155D+01 MO Center= 4.7D-01, 2.1D-02, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.579410 7 C s 362 -5.906756 13 C s 275 5.620061 10 C s 325 4.395486 12 F s 329 4.204357 12 F s 184 -4.071895 7 C s 209 3.657139 8 F s 213 3.636423 8 F s 242 3.585961 9 F s 238 3.567894 9 F s Vector 459 Occ=0.000000D+00 E= 3.557915D+01 MO Center= -8.5D-01, 3.4D-01, -7.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.727776 2 C s 97 6.950571 4 C s 184 6.080032 7 C s 35 3.379294 2 C s 358 3.187977 13 C s 271 3.094554 10 C s 31 -3.044569 2 C s 93 2.299963 4 C s 56 -2.284486 2 C dyy 53 -2.254330 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579341D+01 MO Center= 1.2D-01, 2.6D-01, 2.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.102993 10 C s 39 -7.901137 2 C s 358 6.116364 13 C s 184 4.076009 7 C s 263 -2.889436 10 C s 267 2.701935 10 C s 290 -2.618475 10 C dzz 31 2.518068 2 C s 285 -2.469123 10 C dxx 354 2.452922 13 C s Vector 461 Occ=0.000000D+00 E= 3.601065D+01 MO Center= -2.4D-01, -9.1D-02, 3.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.486195 13 C s 97 -8.787647 4 C s 39 8.021448 2 C s 184 -3.661797 7 C s 350 -3.128625 13 C s 375 -2.941014 13 C dyy 377 -2.942681 13 C dzz 372 -2.911408 13 C dxx 89 2.512940 4 C s 111 2.423629 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635877D+01 MO Center= -3.3D-01, -1.9D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.825359 4 C s 358 8.111373 13 C s 184 -7.073483 7 C s 39 -5.485927 2 C s 271 -5.004885 10 C s 89 -3.170315 4 C s 116 -3.040428 4 C dzz 114 -2.970166 4 C dyy 111 -2.933419 4 C dxx 93 2.404149 4 C s Vector 463 Occ=0.000000D+00 E= 3.638720D+01 MO Center= 6.1D-01, -1.6D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.170316 7 C s 271 -12.027235 10 C s 358 4.883316 13 C s 39 -3.439798 2 C s 176 -3.202498 7 C s 201 -3.111176 7 C dyy 198 -3.084892 7 C dxx 263 3.086312 10 C s 203 -3.041239 7 C dzz 285 3.041907 10 C dxx Vector 464 Occ=0.000000D+00 E= 8.518251D+01 MO Center= -8.2D-01, 1.2D+00, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.964609 10 C s 101 4.123232 4 C s 188 -3.670648 7 C s 64 -3.524024 3 F s 68 -3.437994 3 F s 60 2.863392 3 F s 6 2.690188 1 F s 10 2.674486 1 F s 362 -2.509015 13 C s 2 -2.199267 1 F s Vector 465 Occ=0.000000D+00 E= 8.527429D+01 MO Center= 9.9D-01, 4.5D-02, 2.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.945054 15 F s 412 3.780629 15 F s 275 -3.348576 10 C s 408 -3.090173 15 F s 445 -2.706977 16 F s 441 -2.615427 16 F s 188 2.260706 7 C s 437 2.147800 16 F s 407 2.023024 15 F s 300 1.789035 11 F s Vector 466 Occ=0.000000D+00 E= 8.542854D+01 MO Center= 2.8D-01, -5.5D-01, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.165333 4 C s 387 -3.732843 14 F s 383 -3.529589 14 F s 379 2.890529 14 F s 416 2.277590 15 F s 43 -2.219886 2 C s 412 2.156633 15 F s 445 1.990622 16 F s 441 1.965088 16 F s 378 -1.889112 14 F s Vector 467 Occ=0.000000D+00 E= 8.577938D+01 MO Center= -2.0D-01, -1.5D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.564794 6 F s 151 3.271394 6 F s 300 2.846534 11 F s 147 -2.672960 6 F s 296 2.594039 11 F s 188 -2.286483 7 C s 292 -2.123793 11 F s 68 -2.055871 3 F s 64 -2.023183 3 F s 43 -1.943167 2 C s Vector 468 Occ=0.000000D+00 E= 8.607909D+01 MO Center= -3.5D-01, 4.4D-01, -7.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.328517 9 F s 43 3.081969 2 C s 10 2.942633 1 F s 6 2.768635 1 F s 238 2.603620 9 F s 68 2.259334 3 F s 2 -2.232567 1 F s 234 -2.186066 9 F s 362 -2.031279 13 C s 64 1.986312 3 F s Vector 469 Occ=0.000000D+00 E= 8.622951D+01 MO Center= 4.7D-01, -5.6D-02, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.577981 11 F s 296 2.825808 11 F s 329 -2.607649 12 F s 155 -2.466419 6 F s 292 -2.355521 11 F s 43 2.339831 2 C s 126 2.176461 5 F s 325 -2.022972 12 F s 213 1.975220 8 F s 151 -1.946322 6 F s Vector 470 Occ=0.000000D+00 E= 8.638522D+01 MO Center= -3.8D-02, -2.7D-01, 3.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.663666 8 F s 275 -3.663918 10 C s 10 3.069485 1 F s 209 2.805625 8 F s 6 2.538579 1 F s 188 2.541355 7 C s 205 -2.348136 8 F s 362 2.227701 13 C s 387 2.112772 14 F s 2 -2.096198 1 F s Vector 471 Occ=0.000000D+00 E= 8.652837D+01 MO Center= 2.0D-01, -2.4D-01, 1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.178361 16 F s 441 3.560256 16 F s 362 3.008507 13 C s 437 -2.905726 16 F s 242 2.811552 9 F s 101 -2.691810 4 C s 387 2.636570 14 F s 188 2.371603 7 C s 383 2.272558 14 F s 238 2.189911 9 F s Vector 472 Occ=0.000000D+00 E= 8.692405D+01 MO Center= 1.7D-01, -4.6D-01, -6.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.197912 7 C s 101 -9.062731 4 C s 275 -8.536104 10 C s 213 2.950578 8 F s 126 -2.816414 5 F s 242 2.744084 9 F s 209 2.586677 8 F s 329 -2.449441 12 F s 238 2.429513 9 F s 122 -2.298559 5 F s Vector 473 Occ=0.000000D+00 E= 8.707924D+01 MO Center= -1.4D-01, -2.1D-02, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.628204 10 C s 101 11.181330 4 C s 43 -5.736658 2 C s 362 5.255849 13 C s 126 4.204456 5 F s 329 -3.926904 12 F s 122 3.129692 5 F s 325 -2.948095 12 F s 271 2.633729 10 C s 97 -2.615969 4 C s Vector 474 Occ=0.000000D+00 E= 8.722022D+01 MO Center= 3.2D-01, -1.4D-01, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.043870 7 C s 362 -5.101496 13 C s 275 3.998430 10 C s 184 -3.955803 7 C s 43 -3.778241 2 C s 242 3.516611 9 F s 329 3.513246 12 F s 213 3.435233 8 F s 126 2.907402 5 F s 325 2.528212 12 F s center of mass -------------- x = 0.03814997 y = -0.00258253 z = 0.03289318 moments of inertia (a.u.) ------------------ 3451.606800559653 322.406405788231 -781.632844187205 322.406405788231 3953.079925141032 235.714743049939 -781.632844187205 235.714743049939 2944.444078599373 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.686776 -1.201574 -1.201574 1.716371 1 0 1 0 0.108455 -0.383776 -0.383776 0.876006 1 0 0 1 -0.078876 -1.326578 -1.326578 2.574281 2 2 0 0 -60.256365 -449.200930 -449.200930 838.145495 2 1 1 0 -1.498345 79.737979 79.737979 -160.974302 2 1 0 1 1.931779 -190.129874 -190.129874 382.191527 2 0 2 0 -65.702994 -324.388370 -324.388370 583.073746 2 0 1 1 -0.605487 57.589677 57.589677 -115.784841 2 0 0 2 -65.200507 -565.979558 -565.979558 1066.758610 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.980116 3.469002 0.224693 -0.000030 -0.000107 0.000018 2 C -3.275757 2.240074 -1.995539 0.000329 0.000198 -0.000527 3 F -2.073843 3.543755 -3.831683 -0.000212 -0.000299 0.000267 4 C -2.219694 -0.472631 -1.813069 -0.000181 0.000170 0.000602 5 F -3.396861 -1.636909 0.135856 0.000099 0.000210 -0.000014 6 F -2.916483 -1.655894 -3.978049 -0.000008 -0.000323 0.000033 7 C 0.686455 -0.919501 -1.558685 0.000391 0.000176 -0.000516 8 F 1.029145 -3.448725 -1.586775 0.000059 -0.000002 -0.000136 9 F 1.809541 0.067499 -3.622459 -0.000035 -0.000087 0.000225 10 C 2.172888 0.151251 0.765935 -0.000903 0.000371 0.000430 11 F 4.585637 -0.619679 0.448243 0.000283 -0.000024 -0.000169 12 F 2.117578 2.693566 0.681857 0.000149 -0.000146 0.000016 13 C 1.362504 -0.687994 3.470602 -0.000136 -0.000341 -0.000095 14 F 1.169739 -3.196251 3.617726 0.000034 0.000329 0.000030 15 F 3.121332 0.087552 5.105103 -0.000044 -0.000156 -0.000038 16 F -0.838737 0.350323 4.116719 0.000171 -0.000062 -0.000137 17 H -5.284396 2.120656 -2.442253 0.000034 0.000092 0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.34 | ---------------------------------------- | WALL | 0.01 | 4.49 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -1289.81922598 -1.2D-05 0.00045 0.00012 0.00701 0.01841 259.7 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35195 -0.00004 2 Stretch 2 3 1.35076 -0.00045 3 Stretch 2 4 1.54347 -0.00013 4 Stretch 2 17 1.09073 -0.00004 5 Stretch 4 5 1.35324 -0.00015 6 Stretch 4 6 1.35667 0.00012 7 Stretch 4 7 1.56176 -0.00007 8 Stretch 7 8 1.35072 0.00001 9 Stretch 7 9 1.34859 -0.00023 10 Stretch 7 10 1.56621 -0.00021 11 Stretch 10 11 1.35087 0.00030 12 Stretch 10 12 1.34639 -0.00015 13 Stretch 10 13 1.55872 -0.00017 14 Stretch 13 14 1.33350 -0.00033 15 Stretch 13 15 1.33522 -0.00010 16 Stretch 13 16 1.33254 -0.00021 17 Bend 1 2 3 108.96337 0.00007 18 Bend 1 2 4 110.55525 -0.00008 19 Bend 1 2 17 109.20708 -0.00001 20 Bend 2 4 5 107.72472 0.00005 21 Bend 2 4 6 106.14195 0.00008 22 Bend 2 4 7 120.18201 -0.00013 23 Bend 3 2 4 110.45806 -0.00006 24 Bend 3 2 17 109.42385 -0.00002 25 Bend 4 2 17 108.21090 0.00009 26 Bend 4 7 8 106.33724 0.00012 27 Bend 4 7 9 107.78874 0.00009 28 Bend 4 7 10 120.49493 -0.00030 29 Bend 5 4 6 107.95900 -0.00003 30 Bend 5 4 7 108.58168 0.00003 31 Bend 6 4 7 105.69597 -0.00001 32 Bend 7 10 11 105.52594 -0.00001 33 Bend 7 10 12 108.94264 0.00014 34 Bend 7 10 13 118.68162 -0.00027 35 Bend 8 7 9 108.40215 -0.00007 36 Bend 8 7 10 107.43934 0.00002 37 Bend 9 7 10 105.93851 0.00015 38 Bend 10 13 14 110.99288 0.00004 39 Bend 10 13 15 108.38872 0.00006 40 Bend 10 13 16 111.01531 -0.00009 41 Bend 11 10 12 108.55380 -0.00007 42 Bend 11 10 13 106.75372 0.00012 43 Bend 12 10 13 108.00255 0.00009 44 Bend 14 13 15 108.75011 -0.00006 45 Bend 14 13 16 109.18212 0.00002 46 Bend 15 13 16 108.44467 0.00003 47 Torsion 1 2 4 5 56.13994 -0.00002 48 Torsion 1 2 4 6 171.57540 0.00002 49 Torsion 1 2 4 7 -68.81193 -0.00001 50 Torsion 2 4 7 8 -176.60780 0.00006 51 Torsion 2 4 7 9 -60.53364 0.00008 52 Torsion 2 4 7 10 61.04350 0.00014 53 Torsion 3 2 4 5 176.82447 -0.00001 54 Torsion 3 2 4 6 -67.74007 0.00002 55 Torsion 3 2 4 7 51.87260 -0.00001 56 Torsion 4 7 10 11 178.28674 -0.00001 57 Torsion 4 7 10 12 -65.32177 -0.00003 58 Torsion 4 7 10 13 58.74876 0.00001 59 Torsion 5 4 2 17 -63.41425 -0.00001 60 Torsion 5 4 7 8 58.84537 0.00005 61 Torsion 5 4 7 9 174.91954 0.00008 62 Torsion 5 4 7 10 -63.50332 0.00014 63 Torsion 6 4 2 17 52.02121 0.00002 64 Torsion 6 4 7 8 -56.77234 0.00007 65 Torsion 6 4 7 9 59.30183 0.00010 66 Torsion 6 4 7 10 -179.12103 0.00016 67 Torsion 7 4 2 17 171.63388 -0.00001 68 Torsion 7 10 13 14 50.17214 -0.00006 69 Torsion 7 10 13 15 169.53792 -0.00008 70 Torsion 7 10 13 16 -71.45725 -0.00005 71 Torsion 8 7 10 11 56.47183 0.00003 72 Torsion 8 7 10 12 172.86332 0.00001 73 Torsion 8 7 10 13 -63.06614 0.00005 74 Torsion 9 7 10 11 -59.23939 0.00003 75 Torsion 9 7 10 12 57.15210 0.00001 76 Torsion 9 7 10 13 -178.77736 0.00005 77 Torsion 11 10 13 14 -68.73061 0.00003 78 Torsion 11 10 13 15 50.63518 0.00001 79 Torsion 11 10 13 16 169.64000 0.00004 80 Torsion 12 10 13 14 174.70305 0.00000 81 Torsion 12 10 13 15 -65.93116 -0.00001 82 Torsion 12 10 13 16 53.07366 0.00002 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 260.3 Time prior to 1st pass: 260.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8191546640 -2.78D+03 1.50D-04 4.75D-04 262.1 d= 0,ls=0.0,diis 2 -1289.8192357540 -8.11D-05 8.82D-06 6.37D-06 264.1 d= 0,ls=0.0,diis 3 -1289.8192362924 -5.38D-07 2.66D-06 3.45D-06 265.9 Total DFT energy = -1289.819236292355 One electron energy = -4756.046690381257 Coulomb energy = 2119.528005554445 Exchange-Corr. energy = -142.668756690661 Nuclear repulsion energy = 1489.368205225118 Numeric. integr. density = 130.000008781367 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475967D+01 MO Center= 6.2D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466845 14 F s 387 0.027557 14 F s Vector 2 Occ=2.000000D+00 E=-2.475937D+01 MO Center= -4.5D-01, 1.9D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466806 16 F s 445 0.028088 16 F s Vector 3 Occ=2.000000D+00 E=-2.475708D+01 MO Center= 1.6D+00, 5.6D-02, 2.7D+00, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548682 15 F s 408 0.466869 15 F s 275 -0.027012 10 C s 416 0.026291 15 F s Vector 4 Occ=2.000000D+00 E=-2.475701D+01 MO Center= 1.1D+00, 1.4D+00, 3.6D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548723 12 F s 321 0.466663 12 F s 275 0.056354 10 C s 329 0.031933 12 F s 362 -0.028806 13 C s Vector 5 Occ=2.000000D+00 E=-2.475633D+01 MO Center= -1.8D+00, -8.7D-01, 6.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466698 5 F s 101 0.057783 4 C s 126 0.031733 5 F s 43 -0.028616 2 C s Vector 6 Occ=2.000000D+00 E=-2.475394D+01 MO Center= 2.4D+00, -3.3D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.043512 10 C s 300 0.029763 11 F s Vector 7 Occ=2.000000D+00 E=-2.475302D+01 MO Center= 9.6D-01, 3.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.052078 7 C s 242 0.031642 9 F s Vector 8 Occ=2.000000D+00 E=-2.475291D+01 MO Center= -1.5D+00, -8.7D-01, -2.1D+00, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548701 6 F s 147 0.466755 6 F s 101 0.044874 4 C s 155 0.029469 6 F s Vector 9 Occ=2.000000D+00 E=-2.475284D+01 MO Center= 5.4D-01, -1.8D+00, -8.4D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548715 8 F s 205 0.466682 8 F s 188 0.052803 7 C s 213 0.031659 8 F s Vector 10 Occ=2.000000D+00 E=-2.474122D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548725 1 F s 2 0.466832 1 F s 10 0.027117 1 F s Vector 11 Occ=2.000000D+00 E=-2.474111D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548715 3 F s 60 0.466885 3 F s 68 0.026096 3 F s Vector 12 Occ=2.000000D+00 E=-1.047915D+01 MO Center= 7.2D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453208 13 C s 358 0.100250 13 C s 377 -0.026089 13 C dzz 375 -0.025307 13 C dyy 372 -0.025106 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042370D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.554162 10 C s 263 0.443967 10 C s 175 0.112543 7 C s 271 0.099541 10 C s 176 0.090250 7 C s 290 -0.026933 10 C dzz 285 -0.025497 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042326D+01 MO Center= 3.9D-01, -4.7D-01, -7.8D-01, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.554138 7 C s 176 0.443888 7 C s 262 -0.112610 10 C s 184 0.099672 7 C s 263 -0.090113 10 C s 198 -0.026367 7 C dxx 271 -0.025937 10 C s 203 -0.025785 7 C dzz 201 -0.025222 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041646D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565425 4 C s 89 0.452980 4 C s 97 0.106240 4 C s 111 -0.027121 4 C dxx 114 -0.026889 4 C dyy 116 -0.026277 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039502D+01 MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091536 2 C s Vector 17 Occ=2.000000D+00 E=-1.368216D+00 MO Center= 6.9D-01, -3.9D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280412 16 F s 383 0.276731 14 F s 412 0.273720 15 F s 445 0.216774 16 F s 387 0.214458 14 F s 354 0.210310 13 C s 416 0.206169 15 F s 325 0.098368 12 F s 296 0.097319 11 F s 437 -0.094612 16 F s Vector 18 Occ=2.000000D+00 E=-1.341383D+00 MO Center= 1.1D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242289 9 F s 209 0.238522 8 F s 242 0.200344 9 F s 213 0.198154 8 F s 151 0.196886 6 F s 122 0.190554 5 F s 155 0.162358 6 F s 126 0.157664 5 F s 180 0.150358 7 C s 296 0.147776 11 F s Vector 19 Occ=2.000000D+00 E=-1.326641D+00 MO Center= 6.3D-02, 2.3D-03, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263228 12 F s 296 -0.253330 11 F s 122 0.250588 5 F s 151 0.226159 6 F s 329 -0.205879 12 F s 300 -0.199779 11 F s 126 0.198189 5 F s 155 0.181111 6 F s 101 0.138719 4 C s 267 -0.127118 10 C s Vector 20 Occ=2.000000D+00 E=-1.312549D+00 MO Center= 1.7D-01, 1.8D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.262590 8 F s 238 0.239754 9 F s 325 -0.221149 12 F s 6 -0.199713 1 F s 213 0.194694 8 F s 64 -0.182772 3 F s 242 0.183567 9 F s 329 -0.162249 12 F s 10 -0.152120 1 F s 296 -0.152118 11 F s Vector 21 Occ=2.000000D+00 E=-1.304895D+00 MO Center= -1.1D+00, 9.1D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.310863 3 F s 6 0.300470 1 F s 68 0.229497 3 F s 10 0.222687 1 F s 122 -0.208297 5 F s 151 -0.168991 6 F s 126 -0.152125 5 F s 238 0.137611 9 F s 35 0.125509 2 C s 155 -0.120368 6 F s Vector 22 Occ=2.000000D+00 E=-1.278904D+00 MO Center= 4.1D-01, -4.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.396285 16 F s 383 -0.338739 14 F s 445 0.277556 16 F s 387 -0.232578 14 F s 296 -0.177708 11 F s 325 0.147730 12 F s 437 -0.131120 16 F s 300 -0.125037 11 F s 379 0.111855 14 F s 329 0.102607 12 F s Vector 23 Occ=2.000000D+00 E=-1.273879D+00 MO Center= 1.1D+00, -3.5D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.469720 15 F s 416 0.328208 15 F s 383 -0.284635 14 F s 387 -0.204004 14 F s 441 -0.158473 16 F s 408 -0.155027 15 F s 445 -0.111930 16 F s 275 -0.108314 10 C s 407 -0.100755 15 F s 379 0.094216 14 F s Vector 24 Occ=2.000000D+00 E=-1.268360D+00 MO Center= -1.8D-01, -5.8D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.283255 6 F s 209 -0.255434 8 F s 122 -0.231582 5 F s 238 0.226599 9 F s 155 0.212360 6 F s 213 -0.189779 8 F s 242 0.171727 9 F s 126 -0.170589 5 F s 296 -0.159696 11 F s 325 0.144159 12 F s Vector 25 Occ=2.000000D+00 E=-1.264673D+00 MO Center= 3.3D-01, -4.0D-02, 2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.308497 11 F s 325 -0.261554 12 F s 151 0.243775 6 F s 122 -0.221608 5 F s 300 0.220791 11 F s 329 -0.188733 12 F s 441 0.184151 16 F s 155 0.167566 6 F s 126 -0.158646 5 F s 445 0.130509 16 F s Vector 26 Occ=2.000000D+00 E=-1.261197D+00 MO Center= 4.9D-01, -5.2D-01, -8.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.324656 8 F s 238 -0.319427 9 F s 213 0.238579 8 F s 242 -0.233889 9 F s 325 0.200385 12 F s 296 -0.185205 11 F s 122 -0.181832 5 F s 151 0.159883 6 F s 329 0.150536 12 F s 126 -0.136660 5 F s Vector 27 Occ=2.000000D+00 E=-1.249265D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.396440 1 F s 64 -0.398309 3 F s 10 0.276891 1 F s 68 -0.275369 3 F s 151 0.132255 6 F s 2 -0.130758 1 F s 60 0.131179 3 F s 122 -0.126965 5 F s 155 0.097462 6 F s 126 -0.096344 5 F s Vector 28 Occ=2.000000D+00 E=-8.605833D-01 MO Center= 1.2D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288764 7 C s 267 0.265157 10 C s 93 0.244249 4 C s 275 -0.182300 10 C s 101 -0.160956 4 C s 43 0.153326 2 C s 362 0.144543 13 C s 354 0.135495 13 C s 35 0.120970 2 C s 188 -0.121409 7 C s Vector 29 Occ=2.000000D+00 E=-8.217205D-01 MO Center= -3.0D-01, 1.3D-01, -8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275163 4 C s 267 -0.254157 10 C s 35 0.241114 2 C s 354 -0.218371 13 C s 101 -0.188453 4 C s 275 0.172935 10 C s 151 -0.119435 6 F s 296 0.108278 11 F s 122 -0.104524 5 F s 155 -0.102571 6 F s Vector 30 Occ=2.000000D+00 E=-7.756186D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.327246 7 C s 180 -0.293841 7 C s 35 0.253694 2 C s 354 0.248666 13 C s 362 -0.198782 13 C s 238 0.114398 9 F s 209 0.113239 8 F s 270 0.111929 10 C pz 213 0.104958 8 F s 412 -0.104094 15 F s Vector 31 Occ=2.000000D+00 E=-7.336590D-01 MO Center= 3.8D-02, -2.8D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.476308 10 C s 101 -0.345036 4 C s 362 -0.319343 13 C s 354 0.241997 13 C s 43 0.222692 2 C s 267 -0.201342 10 C s 35 -0.200281 2 C s 93 0.183169 4 C s 181 -0.123728 7 C px 412 -0.098586 15 F s Vector 32 Occ=2.000000D+00 E=-6.961923D-01 MO Center= 1.6D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.459076 7 C s 101 0.419584 4 C s 275 0.350490 10 C s 93 -0.170701 4 C s 180 0.168619 7 C s 362 -0.161421 13 C s 43 -0.145926 2 C s 354 0.140941 13 C s 267 -0.137879 10 C s 35 0.127637 2 C s Vector 33 Occ=2.000000D+00 E=-6.636773D-01 MO Center= -1.6D-03, -9.9D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.275303 4 C s 188 -0.245629 7 C s 275 0.187367 10 C s 43 -0.183616 2 C s 270 0.132082 10 C pz 357 -0.117249 13 C pz 94 0.112826 4 C px 125 0.111449 5 F pz 35 0.110391 2 C s 93 -0.107518 4 C s Vector 34 Occ=2.000000D+00 E=-6.538455D-01 MO Center= 8.7D-01, -1.5D-01, 8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.197826 13 C s 188 0.188253 7 C s 275 0.151889 10 C s 413 0.135770 15 F px 415 0.115530 15 F pz 268 -0.113046 10 C px 357 -0.111117 13 C pz 412 0.111460 15 F s 327 0.106968 12 F py 416 0.106288 15 F s Vector 35 Occ=2.000000D+00 E=-6.515039D-01 MO Center= 4.5D-01, -2.0D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.346449 7 C s 275 -0.293979 10 C s 442 0.187167 16 F px 327 -0.142620 12 F py 446 0.140314 16 F px 356 0.132333 13 C py 385 -0.130394 14 F py 438 0.130186 16 F px 445 -0.125007 16 F s 355 -0.124165 13 C px Vector 36 Occ=2.000000D+00 E=-6.406508D-01 MO Center= -3.1D-01, -4.0D-01, -1.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.396883 4 C s 43 -0.275657 2 C s 211 -0.160859 8 F py 125 0.133350 5 F pz 97 0.129533 4 C s 215 -0.127594 8 F py 385 0.120608 14 F py 442 -0.121177 16 F px 182 0.114535 7 C py 207 -0.111757 8 F py Vector 37 Occ=2.000000D+00 E=-6.339544D-01 MO Center= -1.9D-01, 1.7D-01, -9.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.324811 7 C s 275 -0.316275 10 C s 9 -0.132729 1 F pz 37 0.132500 2 C py 184 0.122879 7 C s 39 -0.121962 2 C s 95 -0.117223 4 C py 385 0.114901 14 F py 13 -0.107714 1 F pz 101 -0.096696 4 C s Vector 38 Occ=2.000000D+00 E=-6.310309D-01 MO Center= -3.3D-01, -2.1D-01, 1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.188198 4 C s 96 -0.151407 4 C pz 413 0.121101 15 F px 154 0.117671 6 F pz 153 0.115018 6 F py 355 -0.109228 13 C px 415 0.108491 15 F pz 416 0.103986 15 F s 123 -0.102886 5 F px 188 -0.101308 7 C s Vector 39 Occ=2.000000D+00 E=-6.134274D-01 MO Center= -2.8D-01, 3.3D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.216844 10 C s 67 0.126522 3 F pz 183 0.110888 7 C pz 124 -0.110041 5 F py 327 0.108433 12 F py 38 -0.107133 2 C pz 43 -0.105487 2 C s 154 0.104245 6 F pz 362 -0.102303 13 C s 68 -0.101376 3 F s Vector 40 Occ=2.000000D+00 E=-6.088845D-01 MO Center= 6.9D-01, 2.4D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225479 11 F px 301 0.166099 11 F px 293 0.155487 11 F px 268 -0.154143 10 C px 101 -0.138236 4 C s 327 -0.133974 12 F py 275 0.132585 10 C s 300 0.125184 11 F s 43 0.111525 2 C s 188 -0.104495 7 C s Vector 41 Occ=2.000000D+00 E=-6.011219D-01 MO Center= -5.2D-02, -9.7D-02, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.229382 4 C s 241 -0.183861 9 F pz 211 0.180778 8 F py 188 -0.155968 7 C s 9 0.134690 1 F pz 245 -0.134826 9 F pz 182 -0.131053 7 C py 215 0.129025 8 F py 237 -0.126894 9 F pz 207 0.124456 8 F py Vector 42 Occ=2.000000D+00 E=-5.893408D-01 MO Center= -8.3D-01, 7.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192145 2 C px 67 0.169939 3 F pz 7 0.152194 1 F px 43 -0.149708 2 C s 71 0.135265 3 F pz 39 -0.133619 2 C s 32 0.129836 2 C px 11 0.128719 1 F px 211 0.128613 8 F py 188 -0.119774 7 C s Vector 43 Occ=2.000000D+00 E=-5.873718D-01 MO Center= -1.2D+00, 6.5D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.201429 7 C s 9 -0.176419 1 F pz 38 0.164792 2 C pz 275 -0.144729 10 C s 65 0.140678 3 F px 154 0.140014 6 F pz 8 -0.134416 1 F py 13 -0.132175 1 F pz 96 -0.126932 4 C pz 5 -0.121343 1 F pz Vector 44 Occ=2.000000D+00 E=-5.286711D-01 MO Center= 1.1D+00, -1.1D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.346548 10 C s 188 -0.275898 7 C s 101 0.196912 4 C s 326 0.194635 12 F px 362 -0.180363 13 C s 330 0.171255 12 F px 298 0.158859 11 F py 415 -0.157533 15 F pz 302 0.136993 11 F py 322 0.136515 12 F px Vector 45 Occ=2.000000D+00 E=-5.224121D-01 MO Center= -1.7D-02, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225169 4 C s 43 -0.162865 2 C s 444 0.161442 16 F pz 299 0.155544 11 F pz 152 -0.154296 6 F px 123 -0.146795 5 F px 239 -0.147430 9 F px 448 0.146423 16 F pz 127 -0.135053 5 F px 303 0.135366 11 F pz Vector 46 Occ=2.000000D+00 E=-5.150986D-01 MO Center= 2.0D-01, -4.6D-01, 1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.492635 7 C s 275 -0.298439 10 C s 101 -0.249369 4 C s 443 -0.201711 16 F py 384 -0.193161 14 F px 447 -0.172213 16 F py 278 0.168441 10 C pz 388 -0.160500 14 F px 439 -0.141173 16 F py 380 -0.134331 14 F px Vector 47 Occ=2.000000D+00 E=-5.148378D-01 MO Center= 6.0D-01, -3.4D-01, 1.7D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 444 -0.208331 16 F pz 101 0.206290 4 C s 414 -0.198906 15 F py 386 0.177240 14 F pz 448 -0.172493 16 F pz 418 -0.168500 15 F py 390 0.147334 14 F pz 440 -0.144981 16 F pz 188 -0.144209 7 C s 410 -0.138751 15 F py Vector 48 Occ=2.000000D+00 E=-5.066733D-01 MO Center= -2.2D-01, -2.3D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191829 14 F px 153 0.170102 6 F py 388 0.164584 14 F px 157 0.147434 6 F py 8 0.137525 1 F py 380 0.134052 14 F px 12 0.121274 1 F py 149 0.118359 6 F py 212 0.112073 8 F pz 124 0.111210 5 F py Vector 49 Occ=2.000000D+00 E=-5.015323D-01 MO Center= -8.0D-02, 3.2D-01, -7.4D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.418285 4 C s 188 -0.415757 7 C s 328 0.234837 12 F pz 189 0.211286 7 C px 332 0.207766 12 F pz 102 0.180774 4 C px 324 0.164273 12 F pz 124 -0.161105 5 F py 128 -0.136842 5 F py 8 -0.135910 1 F py Vector 50 Occ=2.000000D+00 E=-4.926764D-01 MO Center= 1.3D-01, 6.5D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.297255 7 C s 101 -0.201120 4 C s 66 -0.154759 3 F py 328 -0.153370 12 F pz 210 0.150286 8 F px 70 -0.136658 3 F py 332 -0.135326 12 F pz 275 -0.130726 10 C s 214 0.126273 8 F px 386 -0.114647 14 F pz Vector 51 Occ=2.000000D+00 E=-4.874295D-01 MO Center= -9.3D-01, -3.9D-01, -8.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480008 10 C s 188 -0.359978 7 C s 101 0.263674 4 C s 362 -0.248860 13 C s 152 0.209748 6 F px 123 -0.193186 5 F px 153 -0.176619 6 F py 156 0.177263 6 F px 127 -0.170668 5 F px 124 0.154355 5 F py Vector 52 Occ=2.000000D+00 E=-4.852072D-01 MO Center= 7.1D-01, -7.2D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.569599 4 C s 43 -0.306467 2 C s 299 -0.234550 11 F pz 239 -0.219344 9 F px 303 -0.205096 11 F pz 243 -0.191331 9 F px 275 -0.170041 10 C s 295 -0.163832 11 F pz 235 -0.153421 9 F px 444 -0.150152 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800905D-01 MO Center= 1.5D-01, -1.1D-01, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.363866 10 C s 188 -0.288845 7 C s 386 -0.171450 14 F pz 390 -0.158107 14 F pz 413 -0.153818 15 F px 414 -0.142535 15 F py 212 0.141493 8 F pz 216 0.130849 8 F pz 65 -0.126521 3 F px 417 -0.124227 15 F px Vector 54 Occ=2.000000D+00 E=-4.737915D-01 MO Center= 3.8D-01, -2.4D-01, 8.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.304443 10 C s 188 -0.218821 7 C s 210 0.211933 8 F px 214 0.181524 8 F px 362 -0.170484 13 C s 206 0.147902 8 F px 443 0.145988 16 F py 239 -0.134396 9 F px 447 0.126513 16 F py 386 0.120764 14 F pz Vector 55 Occ=2.000000D+00 E=-4.713948D-01 MO Center= -7.9D-02, 4.5D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.183081 1 F px 275 0.169532 10 C s 413 0.162869 15 F px 11 0.159212 1 F px 65 -0.145649 3 F px 417 0.137529 15 F px 69 -0.129873 3 F px 299 -0.129485 11 F pz 3 0.127799 1 F px 415 -0.118132 15 F pz Vector 56 Occ=2.000000D+00 E=-4.657738D-01 MO Center= -1.5D-01, -3.3D-01, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.351244 7 C s 152 -0.166078 6 F px 101 -0.147128 4 C s 156 -0.147027 6 F px 210 0.146601 8 F px 153 -0.139669 6 F py 326 0.135667 12 F px 241 -0.132592 9 F pz 214 0.126864 8 F px 157 -0.125670 6 F py Vector 57 Occ=2.000000D+00 E=-4.636725D-01 MO Center= 6.2D-01, -2.5D-01, 2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.231391 11 F py 302 0.205549 11 F py 188 0.190606 7 C s 414 -0.165508 15 F py 294 0.161497 11 F py 275 -0.150630 10 C s 418 -0.146035 15 F py 152 0.131829 6 F px 125 -0.129191 5 F pz 384 -0.125787 14 F px Vector 58 Occ=2.000000D+00 E=-4.576729D-01 MO Center= 6.1D-01, -1.7D-01, 5.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.222192 4 C s 326 0.212765 12 F px 330 0.193003 12 F px 298 -0.171819 11 F py 240 -0.166847 9 F py 302 -0.151659 11 F py 322 0.149030 12 F px 244 -0.147992 9 F py 43 -0.141690 2 C s 210 -0.126942 8 F px Vector 59 Occ=2.000000D+00 E=-4.572943D-01 MO Center= 1.7D-01, 8.3D-02, -4.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.468837 10 C s 212 -0.206568 8 F pz 240 0.205675 9 F py 188 -0.195655 7 C s 216 -0.182590 8 F pz 244 0.181230 9 F py 362 -0.177944 13 C s 326 0.147293 12 F px 208 -0.144478 8 F pz 236 0.143142 9 F py Vector 60 Occ=2.000000D+00 E=-4.532076D-01 MO Center= 1.6D-01, 4.6D-02, 5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190495 4 C s 188 -0.181416 7 C s 384 0.176785 14 F px 414 0.163623 15 F py 388 0.158033 14 F px 66 -0.148284 3 F py 443 -0.147884 16 F py 418 0.145700 15 F py 447 -0.135621 16 F py 70 -0.129934 3 F py Vector 61 Occ=2.000000D+00 E=-4.502524D-01 MO Center= -3.6D-01, 1.1D-01, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.268882 4 C s 188 -0.181371 7 C s 362 -0.156696 13 C s 414 0.155393 15 F py 275 0.149489 10 C s 418 0.139698 15 F py 444 -0.136719 16 F pz 384 0.129916 14 F px 212 0.125278 8 F pz 448 -0.123539 16 F pz Vector 62 Occ=2.000000D+00 E=-4.469645D-01 MO Center= -1.3D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.218216 3 F pz 8 0.204852 1 F py 71 -0.191352 3 F pz 9 -0.188348 1 F pz 12 0.183335 1 F py 13 -0.163879 1 F pz 63 -0.151088 3 F pz 4 0.143602 1 F py 66 -0.141667 3 F py 153 -0.133426 6 F py Vector 63 Occ=2.000000D+00 E=-4.303306D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193573 10 C s 7 0.158424 1 F px 239 -0.144711 9 F px 101 -0.141461 4 C s 11 0.138663 1 F px 123 0.137839 5 F px 243 -0.135190 9 F px 444 0.128742 16 F pz 127 0.121379 5 F px 65 0.116467 3 F px Vector 64 Occ=2.000000D+00 E=-3.981462D-01 MO Center= 2.8D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172171 10 C pz 328 -0.160003 12 F pz 299 -0.152656 11 F pz 332 -0.152261 12 F pz 303 -0.149667 11 F pz 362 0.131280 13 C s 188 -0.127132 7 C s 357 -0.118692 13 C pz 266 0.117252 10 C pz 65 -0.115294 3 F px Vector 65 Occ=2.000000D+00 E=-3.769091D-01 MO Center= -7.1D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.193450 4 C s 43 -0.164832 2 C s 181 -0.151004 7 C px 94 0.144188 4 C px 95 -0.137827 4 C py 65 0.121865 3 F px 99 -0.120609 4 C py 7 0.118191 1 F px 275 -0.117180 10 C s 239 0.116496 9 F px Vector 66 Occ=0.000000D+00 E=-1.586737D-02 MO Center= -1.3D+00, 9.2D-01, -9.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.599518 4 C s 43 -2.740266 2 C s 468 1.945874 17 H s 188 -1.789730 7 C s 275 -1.276811 10 C s 102 0.763005 4 C px 189 0.760175 7 C px 362 0.731725 13 C s 45 0.618587 2 C py 467 0.540455 17 H s Vector 67 Occ=0.000000D+00 E=-1.281832D-02 MO Center= -1.0D-01, -1.9D-01, -6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.024361 2 C s 362 1.881401 13 C s 188 -1.530515 7 C s 101 -1.263664 4 C s 275 -1.031075 10 C s 103 -0.679865 4 C py 278 -0.599224 10 C pz 184 0.507399 7 C s 45 -0.494262 2 C py 365 -0.468977 13 C pz Vector 68 Occ=0.000000D+00 E=-4.355361D-03 MO Center= -2.5D+00, -9.4D-04, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.931288 17 H s 43 -2.525056 2 C s 188 -1.587859 7 C s 101 1.265014 4 C s 44 1.159047 2 C px 362 0.703955 13 C s 39 -0.559929 2 C s 190 -0.549308 7 C py 467 0.523103 17 H s 333 0.412110 12 F s Vector 69 Occ=0.000000D+00 E= 1.171932D-02 MO Center= 4.8D-01, 1.5D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.137449 10 C s 362 -3.028780 13 C s 43 -2.488276 2 C s 358 -1.491105 13 C s 276 -1.352714 10 C px 188 -1.341109 7 C s 277 -0.828488 10 C py 420 0.776344 15 F s 189 -0.704364 7 C px 468 0.603479 17 H s Vector 70 Occ=0.000000D+00 E= 3.071860D-02 MO Center= -5.4D-01, -6.4D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.847287 4 C s 43 -4.541646 2 C s 103 1.862698 4 C py 102 1.336535 4 C px 45 1.312260 2 C py 44 -1.270802 2 C px 362 -1.227722 13 C s 191 1.163039 7 C pz 275 -0.838613 10 C s 184 -0.670878 7 C s Vector 71 Occ=0.000000D+00 E= 3.686733D-02 MO Center= -9.6D-01, 7.9D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.847459 4 C s 188 -4.977446 7 C s 43 -2.148699 2 C s 362 1.838404 13 C s 45 1.561099 2 C py 103 1.280277 4 C py 190 -1.255742 7 C py 39 1.196003 2 C s 358 1.042382 13 C s 72 -0.980571 3 F s Vector 72 Occ=0.000000D+00 E= 4.075341D-02 MO Center= 6.5D-01, -9.5D-02, 9.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.347166 13 C s 275 6.840594 10 C s 188 4.970165 7 C s 101 -3.579514 4 C s 365 3.123297 13 C pz 278 2.632770 10 C pz 358 1.633702 13 C s 190 1.556566 7 C py 277 -1.312467 10 C py 276 -1.267386 10 C px Vector 73 Occ=0.000000D+00 E= 5.038829D-02 MO Center= 1.6D-01, -1.8D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.426636 10 C s 188 -9.155765 7 C s 43 8.836182 2 C s 101 -5.125431 4 C s 362 -3.776861 13 C s 103 -3.507671 4 C py 191 -3.048960 7 C pz 276 -2.376662 10 C px 45 -2.012388 2 C py 468 -1.548477 17 H s Vector 74 Occ=0.000000D+00 E= 5.213263D-02 MO Center= 5.2D-03, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.593593 4 C s 275 -6.169125 10 C s 43 -5.262757 2 C s 362 3.419340 13 C s 103 1.931368 4 C py 277 1.591819 10 C py 276 1.521090 10 C px 363 1.485450 13 C px 468 1.378834 17 H s 190 -1.193325 7 C py Vector 75 Occ=0.000000D+00 E= 6.560789D-02 MO Center= 2.4D-01, 2.4D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.769094 10 C s 362 -4.083952 13 C s 276 -2.217519 10 C px 189 -1.621015 7 C px 102 -1.504389 4 C px 45 1.217003 2 C py 101 -1.130432 4 C s 365 1.087884 13 C pz 271 -1.023548 10 C s 46 -0.858839 2 C pz Vector 76 Occ=0.000000D+00 E= 6.864588D-02 MO Center= 7.3D-02, -5.8D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.246584 7 C s 101 -17.686206 4 C s 275 -14.246276 10 C s 43 6.962783 2 C s 102 -4.259751 4 C px 362 4.166600 13 C s 276 3.599544 10 C px 190 3.250054 7 C py 191 3.017029 7 C pz 103 -2.936779 4 C py Vector 77 Occ=0.000000D+00 E= 7.256321D-02 MO Center= -4.1D-01, -4.8D-01, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.730202 4 C s 188 -7.549428 7 C s 275 6.709182 10 C s 362 -4.404831 13 C s 43 -4.062184 2 C s 104 2.965195 4 C pz 191 -2.635997 7 C pz 103 1.870110 4 C py 102 1.598600 4 C px 277 -1.569718 10 C py Vector 78 Occ=0.000000D+00 E= 7.632631D-02 MO Center= -4.2D-01, 3.7D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.089660 4 C s 43 -14.518759 2 C s 188 -8.220830 7 C s 103 4.172166 4 C py 45 3.280989 2 C py 468 3.023779 17 H s 275 2.874258 10 C s 190 -1.887666 7 C py 364 -1.707009 13 C py 276 -1.597906 10 C px Vector 79 Occ=0.000000D+00 E= 9.009097D-02 MO Center= 1.5D-01, -5.7D-01, -9.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.175292 2 C s 275 -1.749960 10 C s 104 1.730970 4 C pz 276 1.709037 10 C px 363 -1.603883 13 C px 190 -1.360405 7 C py 102 1.350476 4 C px 364 1.282231 13 C py 46 -1.211019 2 C pz 191 1.130094 7 C pz Vector 80 Occ=0.000000D+00 E= 9.623938D-02 MO Center= 5.2D-02, -9.0D-02, 3.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.893744 2 C s 188 -3.746416 7 C s 362 3.324402 13 C s 468 -2.851448 17 H s 277 -2.769124 10 C py 101 -2.474066 4 C s 275 2.076431 10 C s 365 -1.983569 13 C pz 184 -1.884732 7 C s 45 -1.715737 2 C py Vector 81 Occ=0.000000D+00 E= 9.893932D-02 MO Center= -3.2D-01, 1.1D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.541342 10 C s 43 4.490704 2 C s 362 3.530704 13 C s 277 3.350699 10 C py 101 -2.750100 4 C s 191 2.721278 7 C pz 102 2.594722 4 C px 45 -2.493795 2 C py 189 2.035270 7 C px 104 -1.985418 4 C pz Vector 82 Occ=0.000000D+00 E= 1.035055D-01 MO Center= -6.1D-01, 3.8D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.259331 4 C s 275 -9.088119 10 C s 102 4.826191 4 C px 44 -4.751384 2 C px 468 -3.886563 17 H s 276 2.902302 10 C px 277 2.463469 10 C py 278 2.359758 10 C pz 188 1.485058 7 C s 190 1.425849 7 C py Vector 83 Occ=0.000000D+00 E= 1.059816D-01 MO Center= -1.1D+00, 1.3D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.486699 4 C s 188 -12.592244 7 C s 43 -10.565225 2 C s 468 4.684158 17 H s 102 4.339402 4 C px 189 3.845490 7 C px 275 -3.485088 10 C s 276 2.218725 10 C px 278 2.145733 10 C pz 362 1.915949 13 C s Vector 84 Occ=0.000000D+00 E= 1.102030D-01 MO Center= -5.4D-01, 1.1D-01, 1.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.000558 10 C s 362 -12.117366 13 C s 188 -6.662642 7 C s 468 -4.454200 17 H s 365 3.940349 13 C pz 104 -3.034118 4 C pz 101 2.599189 4 C s 102 -2.247755 4 C px 44 -2.170198 2 C px 271 2.047386 10 C s Vector 85 Occ=0.000000D+00 E= 1.163470D-01 MO Center= -7.5D-01, 2.2D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.026052 10 C s 188 -3.013448 7 C s 103 -2.296838 4 C py 362 -2.305679 13 C s 278 -2.131359 10 C pz 43 -1.761696 2 C s 468 1.754667 17 H s 277 -1.659773 10 C py 276 -1.548116 10 C px 365 1.512969 13 C pz Vector 86 Occ=0.000000D+00 E= 1.184316D-01 MO Center= -1.1D+00, 6.7D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.935470 4 C s 43 -10.955845 2 C s 45 4.658612 2 C py 468 -4.158366 17 H s 103 3.795277 4 C py 102 -3.631238 4 C px 44 -3.402394 2 C px 362 3.294399 13 C s 46 -2.221550 2 C pz 276 -1.370130 10 C px Vector 87 Occ=0.000000D+00 E= 1.289155D-01 MO Center= 2.6D-01, 1.0D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.163387 10 C s 188 -22.086754 7 C s 362 -21.754057 13 C s 101 19.599927 4 C s 43 -12.868349 2 C s 191 -7.083756 7 C pz 278 6.556989 10 C pz 365 4.892354 13 C pz 276 -4.799009 10 C px 103 4.710477 4 C py Vector 88 Occ=0.000000D+00 E= 1.410564D-01 MO Center= 4.7D-01, -1.1D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.189770 4 C s 188 -17.998230 7 C s 189 14.273197 7 C px 275 -7.426984 10 C s 102 6.852301 4 C px 43 -4.098983 2 C s 276 -3.940717 10 C px 278 3.942757 10 C pz 103 -3.210987 4 C py 44 -3.100114 2 C px Vector 89 Occ=0.000000D+00 E= 1.502094D-01 MO Center= -7.6D-02, -1.6D-01, -8.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.811083 7 C s 275 -40.331487 10 C s 101 -14.943364 4 C s 278 11.272793 10 C pz 191 10.109577 7 C pz 102 -9.980354 4 C px 43 -9.172818 2 C s 276 8.344512 10 C px 190 6.320187 7 C py 104 -5.338986 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569567D-01 MO Center= 2.4D-01, -8.7D-03, -2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.947951 13 C s 43 -18.017732 2 C s 278 -12.646978 10 C pz 189 -10.370271 7 C px 102 -8.532780 4 C px 103 8.545128 4 C py 275 -8.337685 10 C s 365 -5.521983 13 C pz 190 -5.430191 7 C py 45 4.779395 2 C py Vector 91 Occ=0.000000D+00 E= 1.596926D-01 MO Center= 6.2D-01, -1.7D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.592299 4 C s 275 -36.463669 10 C s 188 -16.513298 7 C s 362 16.400852 13 C s 189 11.962117 7 C px 277 7.667489 10 C py 102 7.426065 4 C px 191 6.758643 7 C pz 43 -6.512111 2 C s 190 -5.442936 7 C py Vector 92 Occ=0.000000D+00 E= 1.652091D-01 MO Center= 3.7D-01, 5.1D-04, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.091594 2 C s 275 -16.792840 10 C s 188 13.731313 7 C s 278 11.308968 10 C pz 362 -10.170680 13 C s 189 9.161692 7 C px 103 -8.195218 4 C py 101 -7.025612 4 C s 191 6.381209 7 C pz 102 6.249752 4 C px Vector 93 Occ=0.000000D+00 E= 1.718405D-01 MO Center= -4.7D-01, -2.6D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -30.161479 7 C s 43 29.842394 2 C s 101 -20.327639 4 C s 362 13.982559 13 C s 103 -11.502281 4 C py 191 -7.082491 7 C pz 45 -6.331195 2 C py 365 -4.184447 13 C pz 278 -4.029944 10 C pz 102 4.007256 4 C px Vector 94 Occ=0.000000D+00 E= 1.818408D-01 MO Center= 2.2D-01, -2.4D-01, 6.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.870117 7 C s 101 17.228375 4 C s 362 13.340539 13 C s 43 -9.328418 2 C s 278 -6.685134 10 C pz 103 4.366302 4 C py 365 -3.302106 13 C pz 190 -3.197028 7 C py 45 1.937617 2 C py 191 -1.649766 7 C pz Vector 95 Occ=0.000000D+00 E= 1.863776D-01 MO Center= -4.7D-01, 5.2D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.681758 13 C s 43 -13.151564 2 C s 188 9.725953 7 C s 189 -9.463523 7 C px 101 -9.170580 4 C s 102 -8.899486 4 C px 278 -7.840695 10 C pz 103 5.364354 4 C py 365 -4.144656 13 C pz 45 3.874553 2 C py Vector 96 Occ=0.000000D+00 E= 1.881034D-01 MO Center= -6.9D-02, 6.4D-02, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.933255 10 C s 362 -27.836036 13 C s 188 -26.594615 7 C s 101 25.011961 4 C s 43 -8.986446 2 C s 276 -7.574428 10 C px 365 6.908061 13 C pz 102 4.089004 4 C px 44 -3.988747 2 C px 278 3.697078 10 C pz Vector 97 Occ=0.000000D+00 E= 1.997394D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.934273 4 C s 43 -29.672062 2 C s 188 -23.888160 7 C s 362 9.868592 13 C s 103 8.714513 4 C py 275 -7.564747 10 C s 45 6.406254 2 C py 102 5.689416 4 C px 278 -4.870990 10 C pz 97 -3.618326 4 C s Vector 98 Occ=0.000000D+00 E= 2.090196D-01 MO Center= -7.8D-01, 2.1D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.051467 4 C s 43 -13.245455 2 C s 188 -13.214863 7 C s 102 5.293694 4 C px 189 5.290365 7 C px 468 4.500514 17 H s 39 -4.288344 2 C s 362 -3.830459 13 C s 467 3.310589 17 H s 184 -2.840024 7 C s Vector 99 Occ=0.000000D+00 E= 2.167426D-01 MO Center= 7.3D-01, -2.9D-01, 5.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.082124 10 C s 362 -19.894095 13 C s 188 -18.153472 7 C s 43 14.102487 2 C s 101 -7.588823 4 C s 103 -5.797048 4 C py 276 -5.292622 10 C px 278 4.353935 10 C pz 365 4.315076 13 C pz 277 -3.681524 10 C py Vector 100 Occ=0.000000D+00 E= 2.213258D-01 MO Center= -4.9D-01, 5.2D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.000683 4 C s 188 -6.742597 7 C s 275 4.412148 10 C s 271 -2.734829 10 C s 102 2.536227 4 C px 362 -2.519242 13 C s 189 2.478744 7 C px 159 -1.544488 6 F s 72 -1.490347 3 F s 100 -1.345608 4 C pz Vector 101 Occ=0.000000D+00 E= 2.311103D-01 MO Center= 5.3D-01, -9.6D-02, -6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.839726 7 C s 275 -25.072099 10 C s 101 -19.975162 4 C s 43 8.762849 2 C s 191 6.264619 7 C pz 278 4.474388 10 C pz 190 3.640667 7 C py 362 3.327607 13 C s 271 -3.287709 10 C s 277 3.223738 10 C py Vector 102 Occ=0.000000D+00 E= 2.338147D-01 MO Center= -2.9D-01, 8.2D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.289064 4 C s 188 -16.905911 7 C s 43 -14.266944 2 C s 189 5.304580 7 C px 102 4.500343 4 C px 45 3.362454 2 C py 358 2.973962 13 C s 184 2.602372 7 C s 103 2.496589 4 C py 449 -2.112098 16 F s Vector 103 Occ=0.000000D+00 E= 2.393460D-01 MO Center= -4.0D-01, -1.7D-02, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.943626 7 C s 275 11.013347 10 C s 362 -8.679620 13 C s 101 -8.537039 4 C s 97 -6.622245 4 C s 189 -5.531776 7 C px 39 5.210828 2 C s 43 -5.188031 2 C s 102 -3.518175 4 C px 365 2.393446 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455883D-01 MO Center= 3.3D-01, -6.7D-02, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.233764 10 C s 362 -12.991210 13 C s 188 9.032502 7 C s 358 8.994835 13 C s 43 -4.803751 2 C s 365 3.886547 13 C pz 278 3.574897 10 C pz 276 -3.059200 10 C px 449 -2.891910 16 F s 420 -2.706144 15 F s Vector 105 Occ=0.000000D+00 E= 2.494085D-01 MO Center= -1.4D-01, 5.2D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.132495 4 C s 275 -14.955569 10 C s 43 -11.350523 2 C s 189 6.016338 7 C px 191 4.066093 7 C pz 277 3.864756 10 C py 358 -3.607056 13 C s 103 3.497679 4 C py 102 3.472409 4 C px 97 -3.031748 4 C s Vector 106 Occ=0.000000D+00 E= 2.513796D-01 MO Center= 5.9D-02, 8.4D-03, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.322542 10 C s 101 -9.930495 4 C s 43 9.236812 2 C s 188 -8.727078 7 C s 276 -2.649257 10 C px 103 -2.604392 4 C py 97 2.461386 4 C s 278 -2.225590 10 C pz 358 -2.233067 13 C s 45 -2.197923 2 C py Vector 107 Occ=0.000000D+00 E= 2.639953D-01 MO Center= -7.2D-02, -4.3D-01, -7.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.692050 4 C s 188 -10.944549 7 C s 43 -9.517585 2 C s 358 6.409646 13 C s 184 -4.624949 7 C s 189 3.822692 7 C px 102 3.707952 4 C px 97 -2.887291 4 C s 275 -2.821144 10 C s 246 2.263383 9 F s Vector 108 Occ=0.000000D+00 E= 2.710150D-01 MO Center= 5.0D-01, -4.5D-01, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.995786 4 C s 188 -17.669623 7 C s 43 -15.015138 2 C s 275 14.142577 10 C s 362 -9.237894 13 C s 184 6.875323 7 C s 189 4.011240 7 C px 102 3.830165 4 C px 103 3.632173 4 C py 217 -3.347115 8 F s Vector 109 Occ=0.000000D+00 E= 2.742153D-01 MO Center= 6.5D-01, 6.8D-01, 2.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.202113 7 C s 275 -13.937944 10 C s 101 -12.658884 4 C s 271 6.721146 10 C s 43 6.233023 2 C s 362 5.419838 13 C s 276 3.327229 10 C px 39 -3.079673 2 C s 97 -2.490413 4 C s 304 -2.475952 11 F s Vector 110 Occ=0.000000D+00 E= 2.804346D-01 MO Center= -7.6D-02, -4.8D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.836028 10 C s 362 -17.702661 13 C s 101 -14.562975 4 C s 189 -5.569552 7 C px 191 -5.151940 7 C pz 365 5.146653 13 C pz 276 -4.675896 10 C px 277 -4.173597 10 C py 43 3.936091 2 C s 358 3.791819 13 C s Vector 111 Occ=0.000000D+00 E= 2.925671D-01 MO Center= 3.4D-02, 3.4D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -22.180972 7 C s 101 21.937743 4 C s 275 -11.315871 10 C s 189 8.507412 7 C px 39 -8.272408 2 C s 102 6.786122 4 C px 468 4.886223 17 H s 271 -4.757141 10 C s 44 4.335772 2 C px 304 3.512309 11 F s Vector 112 Occ=0.000000D+00 E= 3.028336D-01 MO Center= -4.3D-01, -3.1D-01, -6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.597338 7 C s 275 -16.574985 10 C s 101 -14.032313 4 C s 191 5.689878 7 C pz 278 4.695204 10 C pz 102 -4.520581 4 C px 276 4.136331 10 C px 190 3.768164 7 C py 362 -3.749401 13 C s 97 3.328845 4 C s Vector 113 Occ=0.000000D+00 E= 3.096366D-01 MO Center= 1.3D-01, -3.9D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.196934 7 C s 275 -18.013963 10 C s 101 14.427101 4 C s 43 -9.157272 2 C s 191 6.516396 7 C pz 97 6.078969 4 C s 278 4.852913 10 C pz 362 -4.164575 13 C s 103 3.832791 4 C py 184 -3.778439 7 C s Vector 114 Occ=0.000000D+00 E= 3.141994D-01 MO Center= 6.0D-02, -4.2D-01, -5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.806969 7 C s 275 -9.942284 10 C s 191 3.354371 7 C pz 184 3.258307 7 C s 43 -2.956843 2 C s 190 2.935884 7 C py 358 -2.614138 13 C s 276 2.337813 10 C px 189 -2.224719 7 C px 246 -2.197120 9 F s Vector 115 Occ=0.000000D+00 E= 3.174535D-01 MO Center= 3.2D-01, 3.8D-01, -9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.388662 10 C s 101 -4.969100 4 C s 276 -3.348246 10 C px 184 3.047531 7 C s 39 -2.851612 2 C s 358 2.850834 13 C s 362 -2.526871 13 C s 102 -2.291162 4 C px 104 -2.246014 4 C pz 72 1.923538 3 F s Vector 116 Occ=0.000000D+00 E= 3.213030D-01 MO Center= 8.0D-01, 2.8D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.212518 10 C s 101 -8.369411 4 C s 188 4.272376 7 C s 362 -4.250392 13 C s 276 -3.860991 10 C px 184 -3.363232 7 C s 189 -3.155097 7 C px 391 -2.663600 14 F s 271 2.366270 10 C s 333 -2.233957 12 F s Vector 117 Occ=0.000000D+00 E= 3.273098D-01 MO Center= 5.0D-01, 3.3D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -3.344332 13 C s 275 3.286065 10 C s 44 2.838074 2 C px 468 2.137463 17 H s 39 -2.070561 2 C s 184 -1.979428 7 C s 97 1.767339 4 C s 103 1.719224 4 C py 190 -1.710609 7 C py 363 1.575003 13 C px Vector 118 Occ=0.000000D+00 E= 3.304084D-01 MO Center= 2.9D-01, -4.7D-01, 8.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.126307 4 C s 188 4.664389 7 C s 362 -3.904652 13 C s 43 -3.866820 2 C s 275 -3.290925 10 C s 278 2.971796 10 C pz 102 2.497867 4 C px 358 1.678012 13 C s 39 -1.660092 2 C s 191 1.625170 7 C pz Vector 119 Occ=0.000000D+00 E= 3.349850D-01 MO Center= 4.6D-01, 1.9D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.167846 4 C s 362 -8.819412 13 C s 278 6.675223 10 C pz 102 4.008443 4 C px 43 -3.393435 2 C s 189 3.363227 7 C px 97 3.264162 4 C s 271 -2.514580 10 C s 159 -2.353424 6 F s 190 2.284306 7 C py Vector 120 Occ=0.000000D+00 E= 3.400783D-01 MO Center= -2.3D-01, -2.2D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.244794 13 C s 275 14.006769 10 C s 188 5.717069 7 C s 101 -5.050052 4 C s 102 -3.862397 4 C px 278 3.648062 10 C pz 277 -3.233369 10 C py 365 2.853091 13 C pz 276 -2.318855 10 C px 304 -2.313352 11 F s Vector 121 Occ=0.000000D+00 E= 3.517901D-01 MO Center= -5.9D-01, -5.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.782565 2 C s 101 -10.854333 4 C s 275 -4.424164 10 C s 103 -3.583315 4 C py 102 3.377677 4 C px 188 3.144601 7 C s 39 2.767500 2 C s 45 -2.506876 2 C py 104 2.194101 4 C pz 276 1.881870 10 C px Vector 122 Occ=0.000000D+00 E= 3.542611D-01 MO Center= -1.8D-01, 4.8D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.462954 13 C s 97 3.326928 4 C s 44 -2.535975 2 C px 14 2.494233 1 F s 278 -2.445174 10 C pz 468 -2.102561 17 H s 104 -1.865686 4 C pz 191 1.649076 7 C pz 43 -1.505395 2 C s 276 -1.414717 10 C px Vector 123 Occ=0.000000D+00 E= 3.556835D-01 MO Center= -3.2D-01, 7.5D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.731878 2 C s 101 -3.387421 4 C s 271 3.204314 10 C s 102 -3.039776 4 C px 72 -2.108072 3 F s 217 1.892551 8 F s 190 1.831600 7 C py 191 -1.727915 7 C pz 275 -1.586176 10 C s 449 1.526045 16 F s Vector 124 Occ=0.000000D+00 E= 3.621043D-01 MO Center= 4.7D-02, -4.3D-01, -8.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.414126 7 C pz 189 4.351635 7 C px 43 3.785512 2 C s 101 -3.281763 4 C s 104 -2.447787 4 C pz 130 2.246441 5 F s 103 -2.093194 4 C py 333 -2.056285 12 F s 362 -1.848275 13 C s 276 -1.708032 10 C px Vector 125 Occ=0.000000D+00 E= 3.671852D-01 MO Center= -1.3D-02, -5.9D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.270836 10 C s 101 6.605906 4 C s 188 -6.450425 7 C s 43 -4.004750 2 C s 190 -3.759592 7 C py 102 -3.607634 4 C px 362 -3.564009 13 C s 278 3.525607 10 C pz 103 2.843554 4 C py 39 2.624474 2 C s Vector 126 Occ=0.000000D+00 E= 3.723964D-01 MO Center= 3.3D-03, 6.4D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.821375 2 C s 101 -10.321095 4 C s 103 -4.938303 4 C py 97 -4.805367 4 C s 277 -4.611870 10 C py 39 4.533391 2 C s 278 -3.669709 10 C pz 364 3.098121 13 C py 190 2.639413 7 C py 358 -2.302243 13 C s Vector 127 Occ=0.000000D+00 E= 3.739579D-01 MO Center= -1.0D+00, 6.7D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -9.221688 13 C s 43 8.875919 2 C s 275 5.356636 10 C s 468 -4.396299 17 H s 97 3.423878 4 C s 365 2.580054 13 C pz 184 -2.545828 7 C s 358 2.500050 13 C s 190 -2.312374 7 C py 14 -2.209001 1 F s Vector 128 Occ=0.000000D+00 E= 3.840988D-01 MO Center= -8.0D-02, 1.5D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.253809 10 C s 362 -7.371900 13 C s 276 -5.844934 10 C px 104 5.765421 4 C pz 43 -5.668170 2 C s 101 4.878515 4 C s 184 -4.373237 7 C s 188 -4.025141 7 C s 191 -3.710976 7 C pz 271 2.867360 10 C s Vector 129 Occ=0.000000D+00 E= 3.875414D-01 MO Center= -1.8D-02, 2.0D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.019660 2 C s 189 6.290185 7 C px 101 -6.021672 4 C s 362 -5.011891 13 C s 278 4.985509 10 C pz 103 -4.582048 4 C py 104 -4.312412 4 C pz 39 4.112131 2 C s 188 3.525242 7 C s 190 3.316308 7 C py Vector 130 Occ=0.000000D+00 E= 3.932244D-01 MO Center= -4.6D-01, 4.6D-01, -3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.362860 4 C s 43 -19.396834 2 C s 275 -8.784355 10 C s 362 -4.449107 13 C s 189 3.606465 7 C px 271 3.605909 10 C s 420 3.542856 15 F s 188 3.341078 7 C s 39 3.224818 2 C s 45 3.165364 2 C py Vector 131 Occ=0.000000D+00 E= 4.055446D-01 MO Center= 1.2D-01, -4.3D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.987288 7 C s 43 -17.377927 2 C s 362 -10.494510 13 C s 189 -10.294644 7 C px 101 -8.011715 4 C s 103 7.943300 4 C py 102 -7.354243 4 C px 191 3.767006 7 C pz 365 3.458916 13 C pz 45 3.283492 2 C py Vector 132 Occ=0.000000D+00 E= 4.080280D-01 MO Center= 1.8D-02, -3.0D-02, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.338169 7 C s 275 -22.720689 10 C s 278 12.109133 10 C pz 189 8.581174 7 C px 190 8.436383 7 C py 191 6.837123 7 C pz 362 -5.424431 13 C s 104 -3.951233 4 C pz 103 -3.766366 4 C py 246 -2.907573 9 F s Vector 133 Occ=0.000000D+00 E= 4.141680D-01 MO Center= -6.1D-03, 2.2D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.812560 7 C s 275 -31.290779 10 C s 101 -18.680824 4 C s 43 14.795088 2 C s 362 12.272171 13 C s 191 7.524598 7 C pz 276 4.340176 10 C px 72 -3.770692 3 F s 277 3.255693 10 C py 271 -3.197381 10 C s Vector 134 Occ=0.000000D+00 E= 4.171054D-01 MO Center= 2.1D-01, 1.3D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 54.098748 4 C s 188 -34.856047 7 C s 43 -17.133098 2 C s 362 11.828872 13 C s 275 -10.313246 10 C s 189 9.108417 7 C px 102 7.161847 4 C px 103 6.064642 4 C py 278 -5.941889 10 C pz 190 -4.693468 7 C py Vector 135 Occ=0.000000D+00 E= 4.233960D-01 MO Center= 3.1D-01, -4.4D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.333161 7 C s 101 -22.574670 4 C s 275 -11.383624 10 C s 43 9.023770 2 C s 271 6.526850 10 C s 190 5.718934 7 C py 103 -4.793866 4 C py 304 -4.157185 11 F s 184 -3.834268 7 C s 189 -3.322818 7 C px Vector 136 Occ=0.000000D+00 E= 4.287561D-01 MO Center= 3.7D-01, -1.5D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.280757 7 C s 101 -23.075219 4 C s 275 -21.498243 10 C s 276 5.651816 10 C px 43 5.401200 2 C s 278 5.242171 10 C pz 102 -4.926605 4 C px 358 -4.455494 13 C s 97 4.226587 4 C s 449 4.129294 16 F s Vector 137 Occ=0.000000D+00 E= 4.419025D-01 MO Center= 3.5D-01, -1.3D-01, 5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 53.396896 10 C s 188 -45.589505 7 C s 362 -33.414210 13 C s 43 19.012332 2 C s 102 10.097489 4 C px 103 -9.208304 4 C py 276 -8.876793 10 C px 189 7.533758 7 C px 365 7.394806 13 C pz 278 6.506511 10 C pz Vector 138 Occ=0.000000D+00 E= 4.430938D-01 MO Center= -4.1D-01, -5.8D-01, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.118572 4 C s 188 -28.337846 7 C s 362 -12.271344 13 C s 189 8.686191 7 C px 102 8.067565 4 C px 184 6.561096 7 C s 97 -5.980189 4 C s 275 5.586684 10 C s 278 4.494593 10 C pz 365 3.412473 13 C pz Vector 139 Occ=0.000000D+00 E= 4.525429D-01 MO Center= 2.4D-01, 8.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.388291 10 C s 188 -26.522188 7 C s 362 -23.080216 13 C s 43 11.761002 2 C s 101 -11.020827 4 C s 191 -7.577236 7 C pz 276 -6.093898 10 C px 365 5.190383 13 C pz 277 -5.003790 10 C py 103 -4.148838 4 C py Vector 140 Occ=0.000000D+00 E= 4.613557D-01 MO Center= 4.3D-01, 8.2D-02, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 57.198920 10 C s 188 -36.883395 7 C s 43 -15.284035 2 C s 191 -12.227312 7 C pz 189 -10.290051 7 C px 278 -8.571265 10 C pz 276 -8.238460 10 C px 362 -6.380392 13 C s 101 6.265072 4 C s 277 -5.986158 10 C py Vector 141 Occ=0.000000D+00 E= 4.667001D-01 MO Center= -5.4D-02, -6.3D-02, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 32.808492 10 C s 101 23.360232 4 C s 188 -19.877546 7 C s 362 -17.543323 13 C s 184 -9.959401 7 C s 43 -9.692082 2 C s 276 -5.368320 10 C px 102 4.368823 4 C px 333 -4.154336 12 F s 39 4.079019 2 C s Vector 142 Occ=0.000000D+00 E= 4.803338D-01 MO Center= -2.3D-01, -1.7D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.747750 7 C s 101 -22.516665 4 C s 275 11.610421 10 C s 97 -10.944718 4 C s 184 10.407378 7 C s 362 -7.574729 13 C s 102 -7.052837 4 C px 246 -6.440128 9 F s 189 -6.360980 7 C px 159 4.940356 6 F s Vector 143 Occ=0.000000D+00 E= 4.883119D-01 MO Center= 5.8D-01, -1.5D-01, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.973565 4 C s 188 -24.749313 7 C s 362 23.616531 13 C s 275 -19.501728 10 C s 43 -10.698167 2 C s 278 -9.346472 10 C pz 184 -7.503001 7 C s 190 -6.034137 7 C py 97 5.890146 4 C s 217 5.475009 8 F s Vector 144 Occ=0.000000D+00 E= 5.003170D-01 MO Center= -3.3D-01, 1.9D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.037527 4 C s 43 -34.767884 2 C s 362 -16.745617 13 C s 275 15.386541 10 C s 103 9.683466 4 C py 184 -9.128170 7 C s 39 -8.787634 2 C s 45 6.878993 2 C py 130 -5.169815 5 F s 271 -5.068329 10 C s Vector 145 Occ=0.000000D+00 E= 5.067256D-01 MO Center= -3.5D-01, 3.4D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.366826 10 C s 101 21.259196 4 C s 188 -19.975167 7 C s 362 -15.122538 13 C s 97 9.212331 4 C s 43 -9.159887 2 C s 333 -6.943649 12 F s 130 -6.181718 5 F s 276 -5.811283 10 C px 277 -4.545916 10 C py Vector 146 Occ=0.000000D+00 E= 5.216417D-01 MO Center= 3.5D-01, -9.1D-02, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 47.826884 7 C s 362 -19.371107 13 C s 101 -16.126874 4 C s 271 -16.141621 10 C s 278 7.055687 10 C pz 217 -6.810506 8 F s 189 -6.495899 7 C px 97 -6.164568 4 C s 190 6.190671 7 C py 102 -6.090411 4 C px Vector 147 Occ=0.000000D+00 E= 5.290444D-01 MO Center= 1.1D-01, 1.1D-02, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.130132 4 C s 271 16.194445 10 C s 184 -10.016942 7 C s 43 -9.114138 2 C s 275 -8.025025 10 C s 39 -6.402445 2 C s 358 -5.620727 13 C s 103 4.880182 4 C py 188 -4.730172 7 C s 333 -4.616063 12 F s Vector 148 Occ=0.000000D+00 E= 5.502207D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 53.690733 4 C s 43 -33.716566 2 C s 275 -18.010464 10 C s 358 12.485860 13 C s 39 -10.095950 2 C s 103 9.396756 4 C py 45 6.420164 2 C py 189 6.059473 7 C px 188 -5.892386 7 C s 184 5.786246 7 C s Vector 149 Occ=0.000000D+00 E= 5.631884D-01 MO Center= -7.6D-01, 5.3D-01, -4.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.609912 7 C s 358 -9.667954 13 C s 101 8.257790 4 C s 97 7.425376 4 C s 274 6.385723 10 C pz 43 -5.247623 2 C s 39 -4.636402 2 C s 42 3.853712 2 C pz 14 -3.135491 1 F s 361 3.016127 13 C pz Vector 150 Occ=0.000000D+00 E= 5.693108D-01 MO Center= -6.9D-01, 4.8D-01, -3.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.116324 10 C s 188 -11.562341 7 C s 358 -9.778946 13 C s 362 -9.735534 13 C s 97 5.067413 4 C s 101 4.377578 4 C s 449 4.334292 16 F s 39 4.250768 2 C s 467 3.517932 17 H s 40 3.377376 2 C px Vector 151 Occ=0.000000D+00 E= 5.895995D-01 MO Center= -1.2D+00, 1.4D-01, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.438886 4 C s 43 -12.736318 2 C s 39 8.226775 2 C s 97 -6.443458 4 C s 358 -5.045547 13 C s 188 -4.748327 7 C s 98 3.885468 4 C px 275 -3.567514 10 C s 14 -3.495913 1 F s 102 3.467238 4 C px Vector 152 Occ=0.000000D+00 E= 6.125438D-01 MO Center= -9.7D-01, 6.4D-01, -7.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.867298 7 C s 184 -15.962567 7 C s 362 -10.193566 13 C s 275 8.791405 10 C s 39 -8.342974 2 C s 43 -7.009792 2 C s 98 5.666964 4 C px 101 -5.539595 4 C s 271 5.333790 10 C s 41 -4.977112 2 C py Vector 153 Occ=0.000000D+00 E= 6.277489D-01 MO Center= 3.7D-02, -2.4D-01, 4.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.012697 4 C s 271 -12.084878 10 C s 275 -10.465015 10 C s 358 -10.245248 13 C s 43 7.934253 2 C s 39 5.216314 2 C s 391 5.151622 14 F s 189 4.446515 7 C px 93 -4.374955 4 C s 185 3.887846 7 C px Vector 154 Occ=0.000000D+00 E= 6.311422D-01 MO Center= -4.7D-01, 3.5D-01, 2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.739466 7 C s 271 -13.772604 10 C s 184 13.601299 7 C s 275 -13.061588 10 C s 97 -12.768829 4 C s 101 -7.699275 4 C s 449 4.928581 16 F s 14 4.458835 1 F s 361 -3.693125 13 C pz 180 -3.356452 7 C s Vector 155 Occ=0.000000D+00 E= 6.413342D-01 MO Center= 3.1D-01, -5.0D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 19.699023 13 C s 39 8.488435 2 C s 101 -6.803570 4 C s 354 -5.479090 13 C s 275 5.395668 10 C s 420 -5.055968 15 F s 97 4.696376 4 C s 99 -4.061880 4 C py 43 3.995848 2 C s 449 -3.280201 16 F s Vector 156 Occ=0.000000D+00 E= 6.489860D-01 MO Center= 4.2D-01, -8.3D-03, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.092553 13 C s 101 -11.176607 4 C s 97 11.057704 4 C s 275 9.845376 10 C s 184 -9.758397 7 C s 271 -6.533218 10 C s 274 -6.530572 10 C pz 362 -5.807006 13 C s 185 -5.653888 7 C px 188 5.281219 7 C s Vector 157 Occ=0.000000D+00 E= 6.574205D-01 MO Center= 2.9D-02, -3.7D-01, -2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.752721 7 C s 188 7.450311 7 C s 189 -4.252603 7 C px 275 4.092252 10 C s 130 -3.962111 5 F s 362 -3.870555 13 C s 358 3.812442 13 C s 72 3.744738 3 F s 246 -3.666621 9 F s 180 -3.597843 7 C s Vector 158 Occ=0.000000D+00 E= 6.718088D-01 MO Center= 3.2D-01, -2.6D-01, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.014697 7 C s 188 -13.994491 7 C s 275 13.309987 10 C s 101 13.077271 4 C s 358 10.658754 13 C s 271 -10.037921 10 C s 43 -8.024493 2 C s 39 -7.522935 2 C s 362 -6.333881 13 C s 246 -5.807475 9 F s Vector 159 Occ=0.000000D+00 E= 6.762925D-01 MO Center= -2.6D-01, 4.3D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.195791 10 C s 39 13.990860 2 C s 97 -10.120520 4 C s 101 -8.457468 4 C s 14 -5.840359 1 F s 275 5.004435 10 C s 159 4.802096 6 F s 43 4.461591 2 C s 267 -4.403705 10 C s 304 -4.283503 11 F s Vector 160 Occ=0.000000D+00 E= 6.884013D-01 MO Center= -2.3D-01, 4.0D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.766903 2 C s 101 15.226297 4 C s 275 14.743667 10 C s 358 14.594642 13 C s 184 9.184403 7 C s 362 -8.994905 13 C s 271 -8.077901 10 C s 97 -7.670684 4 C s 43 -7.439278 2 C s 72 -6.759707 3 F s Vector 161 Occ=0.000000D+00 E= 6.970535D-01 MO Center= 2.1D-01, -2.5D-01, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.893359 7 C s 97 21.657247 4 C s 271 20.952800 10 C s 184 -11.432730 7 C s 362 -9.306978 13 C s 101 -8.537482 4 C s 358 -8.524297 13 C s 304 -8.344029 11 F s 333 -7.941509 12 F s 39 -7.292037 2 C s Vector 162 Occ=0.000000D+00 E= 7.129157D-01 MO Center= -1.6D-01, 1.2D-01, 1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.012157 4 C s 358 -18.599261 13 C s 43 -11.705852 2 C s 275 -11.333283 10 C s 271 10.863535 10 C s 97 6.003209 4 C s 159 -5.849015 6 F s 420 5.525470 15 F s 103 5.048584 4 C py 354 4.409497 13 C s Vector 163 Occ=0.000000D+00 E= 7.295561D-01 MO Center= 2.6D-01, -1.2D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.747758 10 C s 97 15.146025 4 C s 271 -14.583281 10 C s 362 -9.769789 13 C s 188 -8.606268 7 C s 39 -7.183492 2 C s 333 5.919175 12 F s 184 4.445533 7 C s 217 -4.292378 8 F s 130 -4.016931 5 F s Vector 164 Occ=0.000000D+00 E= 7.527804D-01 MO Center= 4.1D-01, -1.8D-01, 6.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.262277 7 C s 275 -21.806277 10 C s 101 -13.171734 4 C s 39 11.815676 2 C s 43 7.825511 2 C s 184 -7.824980 7 C s 271 -6.104218 10 C s 360 5.547807 13 C py 97 5.385167 4 C s 391 5.116666 14 F s Vector 165 Occ=0.000000D+00 E= 7.693664D-01 MO Center= -1.9D-01, -1.7D-01, 2.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.932756 7 C s 39 -16.118005 2 C s 101 15.409855 4 C s 275 13.357277 10 C s 188 -12.820876 7 C s 358 -12.077992 13 C s 43 -7.856516 2 C s 217 -5.443363 8 F s 362 -5.462585 13 C s 180 -5.343433 7 C s Vector 166 Occ=0.000000D+00 E= 7.851635D-01 MO Center= -1.0D+00, 6.4D-01, -5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.462841 13 C s 39 -12.011132 2 C s 275 -10.383355 10 C s 188 9.556843 7 C s 271 -8.044750 10 C s 184 7.322605 7 C s 14 6.214695 1 F s 97 5.490267 4 C s 362 5.335098 13 C s 130 -4.226620 5 F s Vector 167 Occ=0.000000D+00 E= 7.985025D-01 MO Center= -2.4D-01, 1.2D-01, -8.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.307856 4 C s 271 -23.241776 10 C s 358 20.245179 13 C s 39 -19.874437 2 C s 275 6.988477 10 C s 93 -5.649825 4 C s 267 5.065287 10 C s 99 4.753974 4 C py 184 -4.674235 7 C s 185 4.257242 7 C px Vector 168 Occ=0.000000D+00 E= 8.085187D-01 MO Center= 5.8D-01, 7.5D-02, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.517686 2 C s 275 5.440778 10 C s 14 -4.359027 1 F s 271 4.270776 10 C s 362 -4.159310 13 C s 449 4.025154 16 F s 35 -3.882412 2 C s 186 -3.840364 7 C py 359 3.484200 13 C px 358 -3.227987 13 C s Vector 169 Occ=0.000000D+00 E= 8.227705D-01 MO Center= -1.3D-01, -4.1D-01, 2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.768976 7 C s 271 -15.958771 10 C s 97 -11.446393 4 C s 101 -10.461290 4 C s 43 9.039674 2 C s 180 -5.773350 7 C s 187 5.407080 7 C pz 39 -5.316785 2 C s 159 4.791396 6 F s 188 -4.539232 7 C s Vector 170 Occ=0.000000D+00 E= 8.901093D-01 MO Center= -3.3D-01, 1.4D-01, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.963118 4 C s 275 -5.908419 10 C s 188 -4.514910 7 C s 185 -3.762438 7 C px 130 -3.594598 5 F s 189 3.290510 7 C px 102 2.984143 4 C px 333 2.964674 12 F s 98 -2.858563 4 C px 100 2.737389 4 C pz Vector 171 Occ=0.000000D+00 E= 9.165050D-01 MO Center= -2.9D-01, 1.2D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.395544 10 C s 97 -11.130974 4 C s 186 -7.655313 7 C py 39 5.909942 2 C s 100 -5.682117 4 C pz 358 -5.519962 13 C s 246 4.853917 9 F s 130 4.606671 5 F s 273 4.594519 10 C py 217 -4.117568 8 F s Vector 172 Occ=0.000000D+00 E= 9.732168D-01 MO Center= -6.6D-01, 3.5D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.326674 2 C s 271 7.764174 10 C s 40 4.730684 2 C px 275 4.221804 10 C s 101 3.912046 4 C s 333 -3.765165 12 F s 98 -3.415911 4 C px 362 -3.276903 13 C s 184 -3.233713 7 C s 273 3.198478 10 C py Vector 173 Occ=0.000000D+00 E= 9.822031D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.331560 10 C s 358 -5.973081 13 C s 188 5.860397 7 C s 271 4.368939 10 C s 362 4.182059 13 C s 100 -3.155016 4 C pz 304 -3.008439 11 F s 187 2.774591 7 C pz 360 2.311626 13 C py 101 -2.241873 4 C s Vector 174 Occ=0.000000D+00 E= 9.963761D-01 MO Center= -7.8D-01, 2.8D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.192420 10 C s 362 -5.083207 13 C s 188 -4.479183 7 C s 101 4.344340 4 C s 100 3.939654 4 C pz 159 3.686522 6 F s 186 -3.539476 7 C py 97 2.299638 4 C s 42 -2.168028 2 C pz 187 -2.160720 7 C pz Vector 175 Occ=0.000000D+00 E= 1.025076D+00 MO Center= -1.5D-01, -3.7D-02, 3.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.952120 4 C s 39 8.801770 2 C s 358 -7.970905 13 C s 362 -5.851722 13 C s 275 4.920921 10 C s 271 4.840699 10 C s 188 4.668181 7 C s 184 4.338620 7 C s 99 -3.927654 4 C py 272 -3.868317 10 C px Vector 176 Occ=0.000000D+00 E= 1.029147D+00 MO Center= -1.3D-01, 1.9D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.756402 7 C s 184 6.087664 7 C s 101 -5.859138 4 C s 272 5.288008 10 C px 362 -4.146382 13 C s 185 -3.640660 7 C px 189 -3.229540 7 C px 304 -2.879672 11 F s 42 2.520770 2 C pz 98 -2.511986 4 C px Vector 177 Occ=0.000000D+00 E= 1.059817D+00 MO Center= 2.8D-02, -1.9D-02, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.186658 2 C s 101 -6.354797 4 C s 185 -4.684083 7 C px 360 3.887792 13 C py 186 -3.758107 7 C py 246 3.560320 9 F s 97 -3.511217 4 C s 274 -3.451788 10 C pz 420 -3.365948 15 F s 98 -2.922139 4 C px Vector 178 Occ=0.000000D+00 E= 1.079810D+00 MO Center= -8.0D-01, 3.8D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.157463 4 C s 188 -11.240315 7 C s 184 -6.875032 7 C s 97 5.134829 4 C s 43 -4.624407 2 C s 100 4.452782 4 C pz 39 -4.102508 2 C s 273 3.989977 10 C py 362 3.319042 13 C s 42 -3.224881 2 C pz Vector 179 Occ=0.000000D+00 E= 1.112329D+00 MO Center= -5.2D-01, 1.1D-01, -6.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.962821 7 C s 271 -8.183179 10 C s 275 -6.336907 10 C s 358 4.703448 13 C s 188 4.626264 7 C s 359 -3.750258 13 C px 449 -3.739091 16 F s 272 3.672143 10 C px 100 3.346297 4 C pz 97 -2.996425 4 C s Vector 180 Occ=0.000000D+00 E= 1.134860D+00 MO Center= 4.4D-02, 7.0D-02, 7.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.857541 4 C s 275 -8.774971 10 C s 97 8.542679 4 C s 271 -6.927829 10 C s 43 -5.728365 2 C s 39 -5.626537 2 C s 186 -4.586038 7 C py 99 4.257804 4 C py 217 -3.548689 8 F s 41 3.218942 2 C py Vector 181 Occ=0.000000D+00 E= 1.146728D+00 MO Center= -5.4D-01, 1.4D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.226294 7 C pz 275 -3.666753 10 C s 42 -3.427919 2 C pz 246 2.956576 9 F s 72 -2.913689 3 F s 360 -2.618022 13 C py 362 2.584262 13 C s 188 -2.361722 7 C s 39 2.128559 2 C s 449 2.114079 16 F s Vector 182 Occ=0.000000D+00 E= 1.178830D+00 MO Center= -7.5D-01, 3.5D-01, -3.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.381824 7 C s 271 -8.035369 10 C s 358 4.929314 13 C s 14 3.579429 1 F s 272 3.468928 10 C px 361 -3.221352 13 C pz 184 3.139902 7 C s 275 -3.045790 10 C s 42 -2.754058 2 C pz 185 -2.386101 7 C px Vector 183 Occ=0.000000D+00 E= 1.190217D+00 MO Center= -4.7D-01, 2.7D-01, -7.0D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.150078 4 C s 271 10.030037 10 C s 188 -9.432888 7 C s 184 -7.419000 7 C s 358 -5.696178 13 C s 361 4.278529 13 C pz 43 -4.036329 2 C s 275 3.808842 10 C s 42 -3.641883 2 C pz 97 3.597647 4 C s Vector 184 Occ=0.000000D+00 E= 1.205617D+00 MO Center= -3.6D-01, 1.6D-01, -3.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.567587 7 C s 271 -5.663521 10 C s 97 -4.466632 4 C s 188 4.122775 7 C s 39 3.980916 2 C s 358 3.385253 13 C s 41 -3.327139 2 C py 187 2.978437 7 C pz 99 -2.177490 4 C py 43 -2.166654 2 C s Vector 185 Occ=0.000000D+00 E= 1.217827D+00 MO Center= -5.9D-01, 3.3D-01, -1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.438476 2 C py 271 -5.132261 10 C s 39 -4.436355 2 C s 98 -4.201628 4 C px 184 3.517269 7 C s 99 2.431177 4 C py 10 -2.332144 1 F s 186 2.284362 7 C py 359 2.280142 13 C px 275 2.210120 10 C s Vector 186 Occ=0.000000D+00 E= 1.245124D+00 MO Center= -4.0D-02, -1.2D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.058429 13 C s 271 -6.172270 10 C s 39 5.795526 2 C s 361 -5.280766 13 C pz 274 -4.373055 10 C pz 43 3.780669 2 C s 184 3.492792 7 C s 101 -3.148080 4 C s 99 -2.826611 4 C py 372 -2.671718 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255979D+00 MO Center= 2.7D-01, 9.6D-02, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.512402 13 C s 98 2.998914 4 C px 449 -2.936628 16 F s 39 2.738071 2 C s 275 2.224569 10 C s 359 -2.147268 13 C px 101 -2.129230 4 C s 180 -2.059123 7 C s 271 -2.029644 10 C s 185 1.979934 7 C px Vector 188 Occ=0.000000D+00 E= 1.259395D+00 MO Center= 1.3D-02, 7.2D-02, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.229775 4 C s 188 4.788077 7 C s 184 -4.539003 7 C s 101 -3.420908 4 C s 39 -3.290503 2 C s 333 -3.005517 12 F s 14 2.933872 1 F s 273 2.776766 10 C py 391 2.514727 14 F s 42 -2.227198 2 C pz Vector 189 Occ=0.000000D+00 E= 1.264084D+00 MO Center= 1.1D-01, 2.5D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.257919 7 C s 271 -12.887583 10 C s 97 -8.612505 4 C s 101 4.842421 4 C s 267 4.675542 10 C s 180 -3.810748 7 C s 288 3.595241 10 C dyy 43 -3.192121 2 C s 285 3.091905 10 C dxx 290 3.073828 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286355D+00 MO Center= -1.1D-01, -1.6D-01, -5.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.731229 7 C s 43 -3.301827 2 C s 188 3.205449 7 C s 14 -3.051281 1 F s 97 -2.777602 4 C s 39 2.663784 2 C s 159 2.334107 6 F s 242 2.189717 9 F s 72 2.126359 3 F s 180 -2.134254 7 C s Vector 191 Occ=0.000000D+00 E= 1.295559D+00 MO Center= 1.3D-01, -1.4D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.305352 10 C s 101 4.893988 4 C s 97 -4.136922 4 C s 362 -3.676022 13 C s 188 -3.638767 7 C s 72 -2.432258 3 F s 272 -2.432225 10 C px 304 2.261644 11 F s 100 -1.900292 4 C pz 159 -1.906090 6 F s Vector 192 Occ=0.000000D+00 E= 1.299397D+00 MO Center= 5.6D-01, 1.1D-01, 5.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.609713 10 C s 43 -6.281198 2 C s 101 5.631311 4 C s 362 -5.259956 13 C s 420 3.122655 15 F s 184 -2.576107 7 C s 103 2.379809 4 C py 273 -2.108422 10 C py 186 -2.097581 7 C py 217 -1.968850 8 F s Vector 193 Occ=0.000000D+00 E= 1.310528D+00 MO Center= 1.4D-01, -3.1D-01, 7.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.078246 4 C s 184 -2.978584 7 C s 271 2.780829 10 C s 97 2.585075 4 C s 391 2.521985 14 F s 43 -2.355250 2 C s 449 -2.312015 16 F s 72 2.261971 3 F s 98 -1.798508 4 C px 185 -1.695376 7 C px Vector 194 Occ=0.000000D+00 E= 1.315281D+00 MO Center= 3.2D-01, -7.0D-01, 5.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.112234 10 C s 362 -7.531906 13 C s 358 4.068601 13 C s 43 -4.002873 2 C s 271 -3.263726 10 C s 101 3.234292 4 C s 246 -3.017484 9 F s 184 -2.309246 7 C s 203 2.170326 7 C dzz 185 2.074980 7 C px Vector 195 Occ=0.000000D+00 E= 1.321730D+00 MO Center= -2.4D-01, 4.2D-01, 1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.966801 10 C s 188 -4.419871 7 C s 329 -3.663243 12 F s 358 -3.578214 13 C s 97 -3.198811 4 C s 43 2.888671 2 C s 274 2.887305 10 C pz 362 2.836771 13 C s 101 -2.266097 4 C s 361 1.900860 13 C pz Vector 196 Occ=0.000000D+00 E= 1.323829D+00 MO Center= -1.8D-01, -1.5D-01, -5.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.127392 7 C s 188 -4.974618 7 C s 98 -4.135000 4 C px 185 -3.947608 7 C px 271 2.956088 10 C s 217 2.783777 8 F s 362 2.580660 13 C s 68 -2.290674 3 F s 39 -2.143343 2 C s 420 1.969431 15 F s Vector 197 Occ=0.000000D+00 E= 1.334030D+00 MO Center= 1.5D-01, 1.4D-01, 2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.130420 2 C s 101 -8.510876 4 C s 188 -5.345638 7 C s 184 4.758211 7 C s 39 -4.533521 2 C s 275 3.256644 10 C s 97 -3.117399 4 C s 159 2.862523 6 F s 103 -2.417346 4 C py 416 -2.393764 15 F s Vector 198 Occ=0.000000D+00 E= 1.340684D+00 MO Center= 5.5D-02, 3.6D-02, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.671663 4 C s 184 9.489222 7 C s 97 -8.319353 4 C s 358 -5.841163 13 C s 188 -5.564583 7 C s 43 -4.364347 2 C s 93 2.473111 4 C s 180 -2.276795 7 C s 39 2.245366 2 C s 98 -2.177979 4 C px Vector 199 Occ=0.000000D+00 E= 1.343761D+00 MO Center= -4.7D-02, 8.4D-02, 3.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.339316 13 C s 97 7.422782 4 C s 101 6.163228 4 C s 188 -6.114655 7 C s 39 -5.598387 2 C s 43 -5.254892 2 C s 271 -4.924303 10 C s 275 -4.567081 10 C s 278 -3.739481 10 C pz 449 -3.595677 16 F s Vector 200 Occ=0.000000D+00 E= 1.350494D+00 MO Center= -5.9D-01, -2.2D-02, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.348442 10 C s 275 -6.217156 10 C s 101 6.090535 4 C s 97 -4.052893 4 C s 267 -2.484540 10 C s 43 -2.375838 2 C s 242 2.072965 9 F s 288 -2.027770 10 C dyy 159 -1.951107 6 F s 68 1.899883 3 F s Vector 201 Occ=0.000000D+00 E= 1.355635D+00 MO Center= 1.5D-01, 6.7D-02, 1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.382638 7 C s 184 -7.178974 7 C s 271 5.731498 10 C s 275 -5.402262 10 C s 362 -3.958137 13 C s 274 -3.231497 10 C pz 278 3.136174 10 C pz 187 -2.958697 7 C pz 97 2.939144 4 C s 43 -2.282764 2 C s Vector 202 Occ=0.000000D+00 E= 1.360228D+00 MO Center= -7.3D-02, -4.1D-01, 4.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.882462 7 C s 362 -4.637005 13 C s 39 4.242161 2 C s 213 3.319458 8 F s 217 -3.150744 8 F s 271 2.974960 10 C s 191 2.936068 7 C pz 445 -2.404084 16 F s 358 2.283658 13 C s 391 1.987688 14 F s Vector 203 Occ=0.000000D+00 E= 1.364513D+00 MO Center= 1.1D-02, 1.1D-01, 2.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.796970 2 C s 101 -10.605196 4 C s 275 10.551244 10 C s 362 -10.386251 13 C s 103 -4.370046 4 C py 278 3.349227 10 C pz 391 3.002856 14 F s 188 -2.971944 7 C s 45 -2.728108 2 C py 387 -2.730773 14 F s Vector 204 Occ=0.000000D+00 E= 1.374401D+00 MO Center= -2.0D-01, 6.8D-02, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.555910 4 C s 275 11.813406 10 C s 188 -11.539614 7 C s 43 -8.082265 2 C s 362 -6.671422 13 C s 97 -5.042699 4 C s 271 -4.155739 10 C s 184 3.491844 7 C s 126 -2.771358 5 F s 10 2.498432 1 F s Vector 205 Occ=0.000000D+00 E= 1.379044D+00 MO Center= 4.6D-01, -7.0D-02, 4.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.575081 10 C s 101 -11.775256 4 C s 189 -5.101895 7 C px 97 3.656387 4 C s 271 -3.412528 10 C s 191 -3.217172 7 C pz 102 -3.128966 4 C px 188 -2.657578 7 C s 276 -2.668462 10 C px 278 -2.574303 10 C pz Vector 206 Occ=0.000000D+00 E= 1.385320D+00 MO Center= 2.8D-01, -2.4D-01, 3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.282974 2 C s 362 -5.369083 13 C s 275 5.029572 10 C s 188 -3.926847 7 C s 358 -3.850489 13 C s 101 -3.646804 4 C s 300 3.034074 11 F s 387 2.306743 14 F s 272 -2.250652 10 C px 42 2.035719 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387473D+00 MO Center= 1.9D-01, 2.7D-01, 2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.591179 4 C s 184 4.093752 7 C s 43 -4.039143 2 C s 358 3.524385 13 C s 362 -3.056236 13 C s 189 2.897346 7 C px 188 -2.881458 7 C s 97 2.848958 4 C s 126 2.225764 5 F s 242 -2.091421 9 F s Vector 208 Occ=0.000000D+00 E= 1.391608D+00 MO Center= -1.8D-02, 4.6D-01, -5.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.807737 7 C s 275 -15.191881 10 C s 362 6.790669 13 C s 101 -6.702725 4 C s 39 -5.473162 2 C s 43 -3.757501 2 C s 102 -3.481840 4 C px 97 3.340931 4 C s 300 -3.225302 11 F s 277 2.225858 10 C py Vector 209 Occ=0.000000D+00 E= 1.395916D+00 MO Center= 7.5D-02, -2.5D-01, 9.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.352031 7 C s 101 -10.342649 4 C s 275 -7.897963 10 C s 358 -6.410041 13 C s 184 6.276159 7 C s 274 3.685509 10 C pz 102 -3.349256 4 C px 271 3.237188 10 C s 278 2.494835 10 C pz 217 -2.367717 8 F s Vector 210 Occ=0.000000D+00 E= 1.410232D+00 MO Center= -1.1D-01, 4.3D-01, -6.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.080920 4 C s 275 -12.356149 10 C s 271 5.517293 10 C s 43 -5.189338 2 C s 184 -5.171118 7 C s 189 5.110044 7 C px 358 -4.634245 13 C s 362 3.992765 13 C s 102 3.469904 4 C px 159 -3.149605 6 F s Vector 211 Occ=0.000000D+00 E= 1.413299D+00 MO Center= -3.7D-01, 7.7D-01, 1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.206146 10 C s 101 -7.266741 4 C s 362 -6.343954 13 C s 39 6.190307 2 C s 416 -3.842647 15 F s 188 3.394682 7 C s 10 -3.328960 1 F s 14 3.058223 1 F s 189 -2.740138 7 C px 159 2.403641 6 F s Vector 212 Occ=0.000000D+00 E= 1.420757D+00 MO Center= 7.9D-01, -2.9D-01, 5.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -19.124517 10 C s 188 17.438813 7 C s 362 6.701487 13 C s 191 3.836585 7 C pz 97 -3.048088 4 C s 277 2.828831 10 C py 276 2.391065 10 C px 213 2.054768 8 F s 278 1.945727 10 C pz 365 -1.897793 13 C pz Vector 213 Occ=0.000000D+00 E= 1.427195D+00 MO Center= -1.5D-01, -1.3D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.470075 7 C s 101 -10.848879 4 C s 275 -7.361751 10 C s 278 6.274931 10 C pz 362 -5.773325 13 C s 43 4.989216 2 C s 358 4.487107 13 C s 271 -4.393137 10 C s 190 4.077976 7 C py 242 3.105736 9 F s Vector 214 Occ=0.000000D+00 E= 1.429700D+00 MO Center= -2.1D-01, -1.8D-01, -3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.114213 7 C s 275 -20.611662 10 C s 101 -12.573632 4 C s 362 6.340611 13 C s 102 -3.966287 4 C px 191 3.757303 7 C pz 213 3.433098 8 F s 97 -3.123994 4 C s 189 -2.756769 7 C px 246 -2.756640 9 F s Vector 215 Occ=0.000000D+00 E= 1.436919D+00 MO Center= 2.9D-01, -1.9D-01, 5.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.277137 7 C s 101 -17.831314 4 C s 275 -7.601955 10 C s 43 6.586115 2 C s 97 5.513793 4 C s 358 -5.532046 13 C s 271 -3.930787 10 C s 361 -3.054625 13 C pz 362 -2.853140 13 C s 102 -2.417653 4 C px Vector 216 Occ=0.000000D+00 E= 1.441743D+00 MO Center= -4.6D-01, 9.3D-02, 9.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.397671 7 C s 43 -8.650641 2 C s 184 -5.867517 7 C s 39 -5.049694 2 C s 103 3.977652 4 C py 189 -3.814438 7 C px 360 -3.249585 13 C py 102 -3.180009 4 C px 99 -2.861564 4 C py 387 -2.800054 14 F s Vector 217 Occ=0.000000D+00 E= 1.459733D+00 MO Center= -2.1D-01, 2.2D-01, 6.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.463447 2 C s 101 -7.391270 4 C s 188 6.575961 7 C s 271 4.857944 10 C s 362 4.364068 13 C s 275 -3.399173 10 C s 97 -3.324624 4 C s 72 -3.088339 3 F s 387 2.721142 14 F s 184 -2.612550 7 C s Vector 218 Occ=0.000000D+00 E= 1.465065D+00 MO Center= 1.5D-01, 5.1D-01, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.805557 7 C s 362 -8.646647 13 C s 101 -7.816653 4 C s 275 6.404222 10 C s 271 -4.892538 10 C s 97 -4.156583 4 C s 43 -3.401308 2 C s 39 3.056277 2 C s 102 -2.873892 4 C px 189 -2.508857 7 C px Vector 219 Occ=0.000000D+00 E= 1.467588D+00 MO Center= 1.5D-01, -1.5D-01, 5.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.872453 4 C s 362 -7.809752 13 C s 43 -6.409105 2 C s 271 -5.882920 10 C s 130 -4.186239 5 F s 275 4.127572 10 C s 39 -4.071421 2 C s 126 3.940684 5 F s 184 -3.613110 7 C s 278 3.387164 10 C pz Vector 220 Occ=0.000000D+00 E= 1.480978D+00 MO Center= -2.8D-01, 2.6D-01, 7.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.425902 10 C s 362 -7.664300 13 C s 101 7.115662 4 C s 184 -6.680984 7 C s 358 4.941261 13 C s 130 -4.333485 5 F s 97 4.082749 4 C s 159 -3.539559 6 F s 333 -3.363016 12 F s 329 3.035690 12 F s Vector 221 Occ=0.000000D+00 E= 1.485203D+00 MO Center= -1.1D-01, -1.7D-01, -3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.232265 4 C s 271 -4.109025 10 C s 358 3.481814 13 C s 275 -3.264450 10 C s 188 3.069817 7 C s 246 -3.062492 9 F s 387 -2.907217 14 F s 362 -2.791673 13 C s 189 2.553372 7 C px 191 2.537227 7 C pz Vector 222 Occ=0.000000D+00 E= 1.496044D+00 MO Center= -5.3D-01, 3.8D-02, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.017272 2 C s 39 5.634771 2 C s 97 5.602184 4 C s 271 -4.248997 10 C s 101 -4.149240 4 C s 68 3.082214 3 F s 467 -3.071799 17 H s 72 -2.999507 3 F s 275 -2.546343 10 C s 35 -2.529267 2 C s Vector 223 Occ=0.000000D+00 E= 1.501250D+00 MO Center= 2.1D-01, 2.9D-02, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.272532 10 C s 101 -14.485929 4 C s 362 -11.109758 13 C s 39 6.391114 2 C s 304 -5.213168 11 F s 185 5.049849 7 C px 276 -4.566262 10 C px 184 -4.375698 7 C s 333 -4.358818 12 F s 43 4.196286 2 C s Vector 224 Occ=0.000000D+00 E= 1.510503D+00 MO Center= 2.9D-01, -1.9D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.805639 13 C s 275 -5.111619 10 C s 188 4.873615 7 C s 391 -4.378260 14 F s 39 3.997914 2 C s 354 -3.643101 13 C s 359 3.597275 13 C px 184 3.462553 7 C s 420 -3.342524 15 F s 445 3.131551 16 F s Vector 225 Occ=0.000000D+00 E= 1.516703D+00 MO Center= -7.3D-01, -1.6D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.536221 4 C s 43 -10.053934 2 C s 358 8.041867 13 C s 39 6.971376 2 C s 362 -4.315144 13 C s 130 -4.114476 5 F s 217 -3.918695 8 F s 72 -3.437290 3 F s 103 3.022379 4 C py 449 -2.993495 16 F s Vector 226 Occ=0.000000D+00 E= 1.539606D+00 MO Center= 1.8D-01, -4.8D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.641981 10 C s 271 8.232705 10 C s 362 -7.574847 13 C s 101 -5.849478 4 C s 97 -5.589103 4 C s 188 -5.382634 7 C s 189 -3.505262 7 C px 185 -3.113434 7 C px 387 3.009110 14 F s 333 -2.978949 12 F s Vector 227 Occ=0.000000D+00 E= 1.542027D+00 MO Center= -2.0D-01, 2.0D-01, -8.7D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.894367 4 C s 43 -14.951255 2 C s 188 -14.615435 7 C s 275 13.456440 10 C s 362 -8.515297 13 C s 358 -7.310132 13 C s 97 -6.092606 4 C s 130 -5.634293 5 F s 184 5.545350 7 C s 333 -5.202557 12 F s Vector 228 Occ=0.000000D+00 E= 1.546372D+00 MO Center= -2.8D-01, 2.0D-01, -1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.132851 10 C s 188 -11.520532 7 C s 358 8.962463 13 C s 271 -7.851924 10 C s 362 -7.780381 13 C s 184 6.645668 7 C s 39 -5.701519 2 C s 101 3.777427 4 C s 97 3.394466 4 C s 276 -3.272427 10 C px Vector 229 Occ=0.000000D+00 E= 1.558243D+00 MO Center= 3.8D-01, -6.0D-02, -3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.088842 7 C s 362 -6.049468 13 C s 275 4.554222 10 C s 43 -4.387726 2 C s 271 -4.322172 10 C s 184 -4.041439 7 C s 97 -3.884635 4 C s 217 -2.691140 8 F s 290 2.400203 10 C dzz 40 2.274006 2 C px Vector 230 Occ=0.000000D+00 E= 1.581674D+00 MO Center= -3.6D-01, -1.3D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.175008 4 C s 358 -11.548165 13 C s 271 -7.750058 10 C s 39 7.280031 2 C s 97 6.889133 4 C s 43 -4.409904 2 C s 184 4.241473 7 C s 188 -4.238725 7 C s 14 -3.706942 1 F s 354 3.691165 13 C s Vector 231 Occ=0.000000D+00 E= 1.582575D+00 MO Center= -4.6D-01, 2.5D-01, -4.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.917390 4 C s 39 -14.566891 2 C s 43 -12.854814 2 C s 275 -5.978815 10 C s 246 -4.180185 9 F s 35 3.730083 2 C s 103 3.618623 4 C py 58 3.032935 2 C dzz 185 2.894493 7 C px 187 -2.858708 7 C pz Vector 232 Occ=0.000000D+00 E= 1.589789D+00 MO Center= 5.2D-01, -3.1D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.791976 7 C s 362 -9.969225 13 C s 101 -9.687583 4 C s 275 8.115602 10 C s 184 6.725679 7 C s 217 -6.322091 8 F s 271 6.097082 10 C s 246 -5.984672 9 F s 333 -5.781471 12 F s 358 4.202772 13 C s Vector 233 Occ=0.000000D+00 E= 1.609750D+00 MO Center= 1.1D-02, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.646564 10 C s 97 -8.653721 4 C s 43 -5.683519 2 C s 184 -5.629530 7 C s 275 -5.620342 10 C s 358 4.239120 13 C s 101 4.188978 4 C s 362 4.156874 13 C s 333 -3.401877 12 F s 188 3.262033 7 C s Vector 234 Occ=0.000000D+00 E= 1.616843D+00 MO Center= -2.0D-01, 8.2D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.543013 4 C s 271 -14.254952 10 C s 275 -11.465521 10 C s 358 -10.634131 13 C s 101 9.223111 4 C s 333 4.622792 12 F s 43 -4.501166 2 C s 188 4.423390 7 C s 130 -4.118542 5 F s 93 -3.967667 4 C s Vector 235 Occ=0.000000D+00 E= 1.623858D+00 MO Center= 5.3D-02, -3.8D-01, -6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.709190 7 C s 101 10.482353 4 C s 39 -8.846938 2 C s 180 -7.522153 7 C s 43 -7.283971 2 C s 97 -7.299966 4 C s 275 6.481901 10 C s 246 -6.067339 9 F s 198 -5.820199 7 C dxx 358 -5.510214 13 C s Vector 236 Occ=0.000000D+00 E= 1.644951D+00 MO Center= 5.1D-01, 9.5D-02, 7.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.175358 13 C s 271 -12.042604 10 C s 97 11.206508 4 C s 101 8.164375 4 C s 275 -6.891731 10 C s 43 -6.518863 2 C s 39 5.451302 2 C s 354 -4.798428 13 C s 362 4.529153 13 C s 130 -3.987875 5 F s Vector 237 Occ=0.000000D+00 E= 1.663289D+00 MO Center= 3.9D-01, 9.9D-02, 5.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.359298 7 C s 188 14.329010 7 C s 101 -11.406736 4 C s 358 -9.024974 13 C s 275 -7.542279 10 C s 97 -7.196034 4 C s 39 -5.731030 2 C s 180 -5.324425 7 C s 43 4.817629 2 C s 203 -4.262855 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.668722D+00 MO Center= 1.6D-03, -3.2D-01, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.210862 7 C s 275 -9.173402 10 C s 271 -7.632668 10 C s 358 -7.272192 13 C s 39 -6.336598 2 C s 188 5.819771 7 C s 362 5.536580 13 C s 97 -5.178654 4 C s 99 3.808146 4 C py 180 -3.700915 7 C s Vector 239 Occ=0.000000D+00 E= 1.694340D+00 MO Center= 2.5D-02, -9.4D-02, 4.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 25.242180 10 C s 97 22.680142 4 C s 358 -18.039464 13 C s 39 -12.934658 2 C s 101 9.450126 4 C s 267 -6.265978 10 C s 275 6.047684 10 C s 43 -5.949869 2 C s 93 -5.602396 4 C s 159 -5.447720 6 F s Vector 240 Occ=0.000000D+00 E= 1.709484D+00 MO Center= -2.5D-01, 2.1D-01, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.569279 2 C s 358 -13.435006 13 C s 97 -8.915144 4 C s 271 8.055927 10 C s 184 -6.582554 7 C s 43 5.066994 2 C s 186 -4.841905 7 C py 40 4.674244 2 C px 35 -4.597803 2 C s 272 -4.550050 10 C px Vector 241 Occ=0.000000D+00 E= 1.749352D+00 MO Center= -1.1D-01, 4.6D-02, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.737764 4 C s 39 19.277236 2 C s 271 13.969083 10 C s 358 -8.593195 13 C s 101 8.528933 4 C s 275 -8.191577 10 C s 35 -6.089896 2 C s 93 5.166408 4 C s 53 -4.586780 2 C dxx 329 -3.867613 12 F s Vector 242 Occ=0.000000D+00 E= 1.771304D+00 MO Center= 3.4D-02, -8.5D-02, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.841038 7 C s 271 -15.543419 10 C s 358 11.543863 13 C s 188 -10.441499 7 C s 97 -9.841632 4 C s 275 5.694024 10 C s 180 -5.566631 7 C s 267 4.149857 10 C s 198 -3.876188 7 C dxx 203 -3.630531 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793380D+00 MO Center= -1.4D-01, 2.9D-02, -2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.040395 10 C s 242 3.516535 9 F s 271 3.482164 10 C s 97 -3.187518 4 C s 304 -2.779684 11 F s 100 2.695523 4 C pz 329 2.629773 12 F s 213 -2.592742 8 F s 387 -2.600509 14 F s 126 -2.550786 5 F s Vector 244 Occ=0.000000D+00 E= 1.829736D+00 MO Center= -3.6D-01, 1.8D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.206727 2 C s 271 7.164762 10 C s 97 5.261332 4 C s 184 4.345895 7 C s 445 -2.968809 16 F s 126 -2.938949 5 F s 358 2.876910 13 C s 10 -2.770480 1 F s 213 -2.691531 8 F s 242 -2.564523 9 F s Vector 245 Occ=0.000000D+00 E= 1.958551D+00 MO Center= 1.5D-02, -2.0D-01, 4.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.789446 7 C s 275 -4.695194 10 C s 97 -4.601059 4 C s 39 3.361508 2 C s 101 -3.065811 4 C s 358 -2.448598 13 C s 449 1.509393 16 F s 276 1.093936 10 C px 93 1.034626 4 C s 184 1.027109 7 C s Vector 246 Occ=0.000000D+00 E= 1.976007D+00 MO Center= 5.9D-01, -4.9D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.296752 4 C s 39 -4.038561 2 C s 184 -3.238136 7 C s 275 2.585465 10 C s 271 2.018972 10 C s 362 -1.919739 13 C s 188 1.488242 7 C s 43 -1.470994 2 C s 185 1.321040 7 C px 93 -1.073787 4 C s Vector 247 Occ=0.000000D+00 E= 1.991803D+00 MO Center= 2.8D-01, 4.3D-02, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.763753 2 C s 97 -3.035828 4 C s 188 -2.381715 7 C s 358 2.040553 13 C s 43 1.898129 2 C s 189 1.479490 7 C px 40 1.346941 2 C px 35 -1.173125 2 C s 246 1.054618 9 F s 14 -1.035134 1 F s Vector 248 Occ=0.000000D+00 E= 2.002477D+00 MO Center= 6.2D-02, 5.5D-02, 3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.006312 2 C s 271 2.402470 10 C s 184 -2.368229 7 C s 188 -2.345410 7 C s 358 -2.178513 13 C s 275 1.668220 10 C s 14 -1.543737 1 F s 100 1.525148 4 C pz 362 -1.506983 13 C s 273 -1.471270 10 C py Vector 249 Occ=0.000000D+00 E= 2.012630D+00 MO Center= 8.7D-02, -8.1D-02, 5.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.079446 10 C s 101 3.458337 4 C s 97 -3.325744 4 C s 188 -3.325380 7 C s 43 -2.115161 2 C s 39 1.927894 2 C s 126 1.521148 5 F s 100 -1.217845 4 C pz 271 -1.060919 10 C s 274 1.000843 10 C pz Vector 250 Occ=0.000000D+00 E= 2.029650D+00 MO Center= -3.3D-01, -9.7D-02, -6.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.329723 4 C s 39 -3.563754 2 C s 187 -2.263520 7 C pz 188 -2.230497 7 C s 101 1.773512 4 C s 274 -1.329320 10 C pz 93 -1.302261 4 C s 184 -1.287582 7 C s 272 -1.179800 10 C px 242 -1.144529 9 F s Vector 251 Occ=0.000000D+00 E= 2.037613D+00 MO Center= 5.2D-01, -7.7D-02, 8.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.589589 4 C s 184 -3.117390 7 C s 39 -2.954276 2 C s 188 -2.838933 7 C s 358 -2.564336 13 C s 43 -2.468153 2 C s 97 2.346201 4 C s 360 1.723036 13 C py 391 1.525568 14 F s 449 -1.462901 16 F s Vector 252 Occ=0.000000D+00 E= 2.044192D+00 MO Center= 8.9D-01, -3.1D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.648853 2 C s 184 -2.772281 7 C s 275 -2.461460 10 C s 362 2.349489 13 C s 272 2.042331 10 C px 300 -2.004865 11 F s 329 -1.947505 12 F s 97 1.915767 4 C s 359 -1.747017 13 C px 273 1.422900 10 C py Vector 253 Occ=0.000000D+00 E= 2.054325D+00 MO Center= -9.1D-02, 9.2D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.276714 7 C s 362 -3.946635 13 C s 43 -2.934641 2 C s 39 2.874211 2 C s 275 2.813512 10 C s 271 1.865948 10 C s 184 1.849974 7 C s 333 -1.823443 12 F s 358 1.711791 13 C s 217 -1.684170 8 F s Vector 254 Occ=0.000000D+00 E= 2.065306D+00 MO Center= 1.7D-01, -2.0D-01, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.407382 4 C s 275 -4.206976 10 C s 101 4.072722 4 C s 271 -2.873850 10 C s 358 2.410452 13 C s 188 2.260873 7 C s 43 -2.158776 2 C s 39 -1.655383 2 C s 191 1.508815 7 C pz 93 -1.355931 4 C s Vector 255 Occ=0.000000D+00 E= 2.072274D+00 MO Center= -3.5D-01, -3.4D-01, -5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.522236 13 C s 101 4.017917 4 C s 39 3.951499 2 C s 362 -3.813895 13 C s 97 -2.969574 4 C s 184 -2.540141 7 C s 274 -2.343907 10 C pz 275 2.132331 10 C s 271 -1.524289 10 C s 35 -1.337203 2 C s Vector 256 Occ=0.000000D+00 E= 2.086499D+00 MO Center= 2.6D-01, 4.4D-01, 9.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.111500 2 C s 97 -3.822935 4 C s 101 -3.152665 4 C s 358 -2.692624 13 C s 188 -2.625362 7 C s 271 2.568095 10 C s 14 -2.201654 1 F s 159 1.594638 6 F s 103 -1.501473 4 C py 99 1.461555 4 C py Vector 257 Occ=0.000000D+00 E= 2.090374D+00 MO Center= 3.4D-01, -3.9D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.400402 7 C s 39 6.191418 2 C s 184 -4.591025 7 C s 358 2.985306 13 C s 35 -1.955314 2 C s 362 1.952668 13 C s 101 1.791093 4 C s 97 1.642299 4 C s 246 1.485235 9 F s 278 -1.416755 10 C pz Vector 258 Occ=0.000000D+00 E= 2.101964D+00 MO Center= 2.4D-01, 1.6D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.557718 10 C s 97 4.211250 4 C s 101 -2.477013 4 C s 271 -2.413218 10 C s 358 2.322590 13 C s 189 -2.059694 7 C px 362 -1.846557 13 C s 185 1.808081 7 C px 213 -1.775511 8 F s 304 -1.469516 11 F s Vector 259 Occ=0.000000D+00 E= 2.114210D+00 MO Center= -2.3D-01, -7.0D-02, 6.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.274373 7 C s 101 -6.753430 4 C s 271 -5.064889 10 C s 275 -3.680280 10 C s 184 -2.785055 7 C s 97 -2.073704 4 C s 99 -1.945705 4 C py 39 1.859829 2 C s 102 -1.761769 4 C px 213 1.613729 8 F s Vector 260 Occ=0.000000D+00 E= 2.116768D+00 MO Center= -4.2D-02, -1.5D-01, 1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.888770 2 C s 271 -4.644438 10 C s 184 -4.062743 7 C s 97 3.486185 4 C s 275 -1.537322 10 C s 98 1.490199 4 C px 35 -1.450733 2 C s 130 -1.427516 5 F s 185 1.349164 7 C px 267 1.140200 10 C s Vector 261 Occ=0.000000D+00 E= 2.135011D+00 MO Center= -6.1D-01, -5.6D-02, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.129983 4 C s 184 -3.885055 7 C s 275 3.199181 10 C s 271 1.911303 10 C s 188 -1.762688 7 C s 93 -1.727087 4 C s 300 -1.479378 11 F s 100 1.460937 4 C pz 101 -1.407176 4 C s 126 -1.354976 5 F s Vector 262 Occ=0.000000D+00 E= 2.147640D+00 MO Center= 4.1D-01, 3.0D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.913663 13 C s 184 -6.746769 7 C s 97 -2.857074 4 C s 274 -2.719414 10 C pz 354 -2.596881 13 C s 275 -2.568865 10 C s 185 -2.381551 7 C px 362 2.311661 13 C s 217 1.828388 8 F s 375 -1.687296 13 C dyy Vector 263 Occ=0.000000D+00 E= 2.180602D+00 MO Center= -6.7D-01, 3.7D-01, -7.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.518379 7 C s 271 -4.897864 10 C s 97 -4.233218 4 C s 358 4.246140 13 C s 188 3.334144 7 C s 246 -1.707251 9 F s 361 -1.571328 13 C pz 98 -1.536947 4 C px 329 1.539649 12 F s 274 -1.492673 10 C pz Vector 264 Occ=0.000000D+00 E= 2.202686D+00 MO Center= 3.9D-01, -2.8D-04, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.782947 10 C s 97 -4.746662 4 C s 39 4.690300 2 C s 186 -3.016316 7 C py 333 -2.979095 12 F s 267 -2.835857 10 C s 358 -2.816561 13 C s 273 2.360715 10 C py 275 2.117430 10 C s 329 -2.070440 12 F s Vector 265 Occ=0.000000D+00 E= 2.220688D+00 MO Center= -6.9D-01, 4.7D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.346954 4 C s 39 -4.599310 2 C s 188 4.043996 7 C s 101 3.215415 4 C s 43 -3.124548 2 C s 362 -3.125363 13 C s 93 -2.123862 4 C s 130 -1.938403 5 F s 217 -1.842495 8 F s 35 1.752770 2 C s Vector 266 Occ=0.000000D+00 E= 2.236833D+00 MO Center= -2.9D-01, 5.7D-01, -2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.720278 10 C s 184 -4.208651 7 C s 39 -3.416029 2 C s 101 2.253824 4 C s 275 2.250852 10 C s 304 -2.227105 11 F s 42 -1.606529 2 C pz 97 1.551294 4 C s 188 -1.553774 7 C s 273 -1.491132 10 C py Vector 267 Occ=0.000000D+00 E= 2.281096D+00 MO Center= -1.9D-02, -3.9D-01, 5.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.634983 7 C s 358 -6.586644 13 C s 101 4.565024 4 C s 180 -3.408254 7 C s 97 -3.110113 4 C s 213 -2.577048 8 F s 217 -2.466534 8 F s 186 -2.219382 7 C py 198 -2.212088 7 C dxx 203 -2.112977 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.290527D+00 MO Center= 2.2D-01, -2.9D-01, 4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.501856 10 C s 184 -8.335842 7 C s 275 -4.578545 10 C s 358 -4.121006 13 C s 187 -3.387499 7 C pz 188 3.321978 7 C s 43 -2.783690 2 C s 267 -2.758759 10 C s 97 -2.562945 4 C s 272 -2.212593 10 C px Vector 269 Occ=0.000000D+00 E= 2.316970D+00 MO Center= 2.4D-01, 6.8D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.677898 10 C s 275 4.270973 10 C s 184 3.905026 7 C s 358 3.378048 13 C s 242 -2.854106 9 F s 39 -2.758628 2 C s 187 -2.236048 7 C pz 246 -2.105369 9 F s 362 -2.071223 13 C s 188 1.940749 7 C s Vector 270 Occ=0.000000D+00 E= 2.328125D+00 MO Center= -1.9D-01, 2.3D-02, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.231189 7 C s 358 4.283085 13 C s 39 -3.571253 2 C s 272 2.736402 10 C px 100 2.574962 4 C pz 97 -2.284937 4 C s 304 -2.128585 11 F s 159 1.738680 6 F s 273 -1.635171 10 C py 186 1.554624 7 C py Vector 271 Occ=0.000000D+00 E= 2.339417D+00 MO Center= 3.2D-02, 2.2D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.720598 4 C s 184 -11.856141 7 C s 188 7.198991 7 C s 275 -4.811272 10 C s 101 -4.241383 4 C s 93 -3.227583 4 C s 180 2.858981 7 C s 271 2.350244 10 C s 186 -2.052343 7 C py 39 2.015030 2 C s Vector 272 Occ=0.000000D+00 E= 2.386032D+00 MO Center= 2.3D-01, -4.4D-01, 5.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.007690 10 C s 184 4.893192 7 C s 97 -3.689621 4 C s 101 -2.569882 4 C s 358 -2.553840 13 C s 267 -2.183064 10 C s 100 -2.163454 4 C pz 359 1.837129 13 C px 43 1.793500 2 C s 126 1.638566 5 F s Vector 273 Occ=0.000000D+00 E= 2.411997D+00 MO Center= 9.3D-02, 1.9D-01, 4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.227477 7 C s 101 -1.797906 4 C s 275 -1.694473 10 C s 97 1.438424 4 C s 271 1.116303 10 C s 329 -0.953460 12 F s 290 -0.865151 10 C dzz 41 -0.832927 2 C py 360 0.831329 13 C py 100 -0.808016 4 C pz Vector 274 Occ=0.000000D+00 E= 2.427200D+00 MO Center= 1.1D-01, 4.4D-02, 1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.908169 10 C s 358 -5.076945 13 C s 184 -4.238663 7 C s 272 -2.082849 10 C px 361 2.038488 13 C pz 275 -2.009676 10 C s 186 -1.798622 7 C py 329 -1.297959 12 F s 391 1.158628 14 F s 267 -1.010341 10 C s Vector 275 Occ=0.000000D+00 E= 2.443430D+00 MO Center= -3.5D-01, -2.1D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.487498 4 C s 184 3.640011 7 C s 271 2.917978 10 C s 159 -1.835201 6 F s 43 -1.727759 2 C s 275 1.512541 10 C s 213 -1.450026 8 F s 155 -1.364480 6 F s 101 1.354378 4 C s 100 -1.335084 4 C pz Vector 276 Occ=0.000000D+00 E= 2.460405D+00 MO Center= -8.0D-01, 3.9D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.664861 10 C s 97 -2.886257 4 C s 184 -2.043589 7 C s 188 2.022225 7 C s 187 -1.875727 7 C pz 39 -1.563333 2 C s 185 -1.453151 7 C px 273 -1.432381 10 C py 267 -1.222061 10 C s 358 -1.102886 13 C s Vector 277 Occ=0.000000D+00 E= 2.502448D+00 MO Center= 9.3D-02, 2.5D-01, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.806389 7 C s 39 -3.227943 2 C s 362 1.871182 13 C s 186 1.805756 7 C py 358 -1.717196 13 C s 271 1.677488 10 C s 274 1.426879 10 C pz 101 -1.134849 4 C s 278 -1.079138 10 C pz 272 1.053032 10 C px Vector 278 Occ=0.000000D+00 E= 2.526407D+00 MO Center= 1.1D-01, -1.7D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.183951 10 C s 188 2.832764 7 C s 97 2.365964 4 C s 43 -2.078460 2 C s 98 2.009850 4 C px 358 1.903787 13 C s 362 -1.905412 13 C s 304 -1.889926 11 F s 100 -1.859983 4 C pz 39 -1.761932 2 C s Vector 279 Occ=0.000000D+00 E= 2.540414D+00 MO Center= -4.1D-01, 3.3D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.256331 7 C s 100 3.094489 4 C pz 273 -2.560443 10 C py 126 -2.519322 5 F s 42 2.449617 2 C pz 358 -2.247653 13 C s 14 -2.212120 1 F s 333 1.997872 12 F s 159 1.826030 6 F s 10 -1.767429 1 F s Vector 280 Occ=0.000000D+00 E= 2.556089D+00 MO Center= -4.3D-01, 4.1D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.671292 4 C s 184 5.235278 7 C s 358 -4.459591 13 C s 43 -4.013350 2 C s 362 -3.616790 13 C s 275 3.555427 10 C s 271 2.811648 10 C s 217 -2.572328 8 F s 97 2.346325 4 C s 159 -2.024433 6 F s Vector 281 Occ=0.000000D+00 E= 2.571637D+00 MO Center= -1.8D-01, 4.1D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.807239 10 C s 97 2.540735 4 C s 362 -2.119168 13 C s 273 1.703964 10 C py 14 -1.474649 1 F s 358 1.473126 13 C s 42 1.441376 2 C pz 246 -1.278034 9 F s 43 -1.245872 2 C s 187 -1.178977 7 C pz Vector 282 Occ=0.000000D+00 E= 2.585837D+00 MO Center= 5.2D-01, -1.7D-01, 8.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.558781 7 C s 97 -5.650314 4 C s 271 4.073172 10 C s 360 3.193848 13 C py 387 2.763359 14 F s 272 -2.495398 10 C px 329 -2.474007 12 F s 391 2.341808 14 F s 180 -2.195180 7 C s 358 -2.165924 13 C s Vector 283 Occ=0.000000D+00 E= 2.602300D+00 MO Center= 5.8D-01, -3.0D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.344874 13 C px 39 3.480843 2 C s 416 -3.381596 15 F s 445 2.618527 16 F s 420 -2.482776 15 F s 449 2.141064 16 F s 186 -2.038944 7 C py 275 2.011800 10 C s 97 -1.956157 4 C s 374 1.819905 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.628967D+00 MO Center= 4.4D-01, -2.9D-01, 6.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.647891 7 C s 271 -4.859978 10 C s 275 -3.400682 10 C s 188 3.139575 7 C s 358 -2.990953 13 C s 187 2.966099 7 C pz 360 2.586813 13 C py 213 -2.175423 8 F s 180 -2.095995 7 C s 217 -2.081865 8 F s Vector 285 Occ=0.000000D+00 E= 2.647490D+00 MO Center= 6.1D-01, -9.0D-02, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.766804 7 C s 273 2.898074 10 C py 300 2.831037 11 F s 39 -2.534226 2 C s 329 -2.295860 12 F s 358 -2.191063 13 C s 271 -2.091031 10 C s 272 -2.056890 10 C px 180 -2.020125 7 C s 304 1.877839 11 F s Vector 286 Occ=0.000000D+00 E= 2.654408D+00 MO Center= -2.8D-01, 7.4D-02, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.278575 10 C s 97 -4.762372 4 C s 39 4.052726 2 C s 184 -4.012209 7 C s 100 -3.339911 4 C pz 358 -3.062980 13 C s 186 -2.988085 7 C py 272 -2.473491 10 C px 267 -2.418430 10 C s 242 2.315694 9 F s Vector 287 Occ=0.000000D+00 E= 2.670189D+00 MO Center= 6.4D-02, -1.9D-01, -6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.257234 4 C s 271 -5.243280 10 C s 275 -2.502077 10 C s 93 -2.118285 4 C s 126 1.789994 5 F s 186 1.728798 7 C py 416 -1.525020 15 F s 100 -1.421774 4 C pz 101 1.344936 4 C s 213 1.307096 8 F s Vector 288 Occ=0.000000D+00 E= 2.684695D+00 MO Center= -6.6D-02, -1.5D-02, -2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.394545 7 C py 213 2.739249 8 F s 184 2.613618 7 C s 39 -2.590700 2 C s 100 2.120142 4 C pz 271 -2.084953 10 C s 101 -1.949942 4 C s 155 1.890495 6 F s 242 -1.807827 9 F s 35 1.789240 2 C s Vector 289 Occ=0.000000D+00 E= 2.698875D+00 MO Center= -5.3D-01, -1.2D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.787704 6 F s 100 2.243137 4 C pz 93 -2.205032 4 C s 97 2.087307 4 C s 186 -1.981538 7 C py 116 -1.924838 4 C dzz 184 -1.813879 7 C s 98 1.677196 4 C px 99 1.543238 4 C py 272 1.453561 10 C px Vector 290 Occ=0.000000D+00 E= 2.723278D+00 MO Center= 4.3D-01, -2.3D-01, -1.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.256533 7 C s 97 -5.330779 4 C s 188 -3.688750 7 C s 362 2.782339 13 C s 358 -2.532927 13 C s 187 2.257234 7 C pz 180 -2.188284 7 C s 361 2.143942 13 C pz 300 -1.768287 11 F s 201 -1.747309 7 C dyy Vector 291 Occ=0.000000D+00 E= 2.735275D+00 MO Center= 1.9D-01, 1.6D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.713299 10 C s 184 -4.894186 7 C s 358 -2.757213 13 C s 273 -2.510476 10 C py 187 -2.370744 7 C pz 126 2.269018 5 F s 288 -2.150199 10 C dyy 267 -2.082556 10 C s 329 1.960541 12 F s 242 -1.847191 9 F s Vector 292 Occ=0.000000D+00 E= 2.790209D+00 MO Center= -5.4D-01, 3.5D-01, -8.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.434759 4 C s 39 -5.568452 2 C s 101 -4.689110 4 C s 184 -4.454993 7 C s 185 2.655764 7 C px 99 2.307183 4 C py 466 2.315183 17 H s 43 2.142915 2 C s 41 1.816484 2 C py 361 1.723646 13 C pz Vector 293 Occ=0.000000D+00 E= 2.815493D+00 MO Center= -5.8D-01, 4.9D-01, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.191909 10 C s 358 -5.586322 13 C s 101 5.480317 4 C s 39 4.942877 2 C s 275 -4.902730 10 C s 267 -2.787910 10 C s 466 -2.664986 17 H s 272 -2.476813 10 C px 97 -2.293633 4 C s 43 -2.277859 2 C s Vector 294 Occ=0.000000D+00 E= 2.829125D+00 MO Center= -8.0D-01, 2.2D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.321913 10 C s 39 3.801527 2 C s 101 3.706878 4 C s 466 -2.728488 17 H s 43 -2.108146 2 C s 57 1.809567 2 C dyz 99 -1.739254 4 C py 187 -1.704994 7 C pz 97 -1.684156 4 C s 242 -1.607488 9 F s Vector 295 Occ=0.000000D+00 E= 2.912526D+00 MO Center= -1.5D-01, -8.2D-02, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.164360 10 C s 271 -5.366534 10 C s 358 4.043864 13 C s 362 -3.055403 13 C s 97 2.758244 4 C s 466 -2.624434 17 H s 184 2.461376 7 C s 185 2.439733 7 C px 354 -2.350085 13 C s 101 -2.129080 4 C s Vector 296 Occ=0.000000D+00 E= 2.938898D+00 MO Center= 2.9D-01, 1.2D-01, 4.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.872458 9 F s 286 2.585323 10 C dxy 186 -2.103107 7 C py 43 2.036439 2 C s 185 -1.929438 7 C px 466 -1.901444 17 H s 203 -1.714740 7 C dzz 275 -1.685299 10 C s 373 -1.548493 13 C dxy 187 1.529016 7 C pz Vector 297 Occ=0.000000D+00 E= 2.981271D+00 MO Center= -1.4D+00, 4.9D-01, -7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.534857 4 C s 275 -3.479049 10 C s 101 3.152690 4 C s 40 -2.571152 2 C px 466 -2.581020 17 H s 43 -2.536992 2 C s 39 -2.147886 2 C s 362 1.960363 13 C s 358 -1.692320 13 C s 116 -1.547744 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999780D+00 MO Center= -6.8D-01, -5.7D-02, -7.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.857353 4 C s 39 3.513252 2 C s 184 3.419923 7 C s 99 -2.634336 4 C py 112 2.521172 4 C dxy 213 2.131139 8 F s 199 2.061054 7 C dxy 186 1.986996 7 C py 273 1.668597 10 C py 333 -1.635607 12 F s Vector 299 Occ=0.000000D+00 E= 3.048604D+00 MO Center= -2.8D-02, -2.2D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.139344 7 C s 271 -3.212436 10 C s 186 2.363113 7 C py 113 2.287015 4 C dxz 187 2.186463 7 C pz 272 2.078299 10 C px 200 1.979444 7 C dxz 100 -1.847230 4 C pz 180 -1.777098 7 C s 466 -1.685541 17 H s Vector 300 Occ=0.000000D+00 E= 3.115958D+00 MO Center= 5.5D-02, 9.0D-03, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.994835 7 C s 43 -2.719693 2 C s 184 -2.489187 7 C s 97 2.417305 4 C s 274 -1.968819 10 C pz 213 -1.854267 8 F s 362 -1.488879 13 C s 358 1.462475 13 C s 99 -1.439793 4 C py 98 1.418217 4 C px Vector 301 Occ=0.000000D+00 E= 3.135508D+00 MO Center= 3.5D-01, -1.2D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.816144 2 C s 184 2.638180 7 C s 287 -1.879646 10 C dxz 271 -1.864853 10 C s 373 1.842303 13 C dxy 188 -1.812421 7 C s 272 1.671636 10 C px 300 -1.543938 11 F s 376 1.444291 13 C dyz 329 1.145348 12 F s Vector 302 Occ=0.000000D+00 E= 3.151932D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.437664 7 C s 329 1.884279 12 F s 273 -1.848184 10 C py 271 1.796181 10 C s 362 -1.688792 13 C s 376 1.648879 13 C dyz 288 -1.637611 10 C dyy 184 -1.560468 7 C s 289 1.442586 10 C dyz 372 -1.296939 13 C dxx Vector 303 Occ=0.000000D+00 E= 3.245753D+00 MO Center= -1.6D-02, -7.2D-02, 3.9D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.951162 10 C s 188 2.648921 7 C s 416 2.046050 15 F s 329 2.004593 12 F s 126 -1.855292 5 F s 185 -1.745811 7 C px 445 1.745597 16 F s 155 -1.725338 6 F s 362 -1.712228 13 C s 99 -1.666122 4 C py Vector 304 Occ=0.000000D+00 E= 3.307234D+00 MO Center= -5.2D-01, 7.7D-02, -4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.935834 7 C s 39 2.097874 2 C s 242 -1.948031 9 F s 101 -1.729378 4 C s 275 -1.535127 10 C s 466 1.352294 17 H s 99 -1.275151 4 C py 97 1.156407 4 C s 186 1.157933 7 C py 246 -1.146801 9 F s Vector 305 Occ=0.000000D+00 E= 3.329577D+00 MO Center= -3.7D-02, -5.5D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.300190 7 C s 300 1.047058 11 F s 100 1.024749 4 C pz 155 1.021469 6 F s 272 -0.951956 10 C px 35 -0.910956 2 C s 101 -0.832092 4 C s 466 0.827756 17 H s 184 -0.787793 7 C s 112 -0.766668 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349496D+00 MO Center= -1.1D+00, 5.4D-01, -7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.796023 2 C dyz 68 1.473668 3 F s 38 1.460933 2 C pz 100 1.326417 4 C pz 55 1.267144 2 C dxz 42 1.216349 2 C pz 54 -1.032756 2 C dxy 155 0.898587 6 F s 126 -0.864419 5 F s 10 -0.802031 1 F s Vector 307 Occ=0.000000D+00 E= 3.364630D+00 MO Center= -1.9D-01, 1.4D-01, -9.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.488797 7 C s 101 -2.180012 4 C s 39 2.016902 2 C s 57 -1.650347 2 C dyz 10 1.416266 1 F s 100 -1.363442 4 C pz 300 -1.347137 11 F s 387 -1.291644 14 F s 275 1.276146 10 C s 185 1.252300 7 C px Vector 308 Occ=0.000000D+00 E= 3.385910D+00 MO Center= 1.9D-01, 1.7D-01, 2.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.910969 4 C s 188 -2.329088 7 C s 275 -2.056605 10 C s 272 -2.020054 10 C px 39 -1.987461 2 C s 300 1.924251 11 F s 466 -1.498325 17 H s 271 1.454723 10 C s 41 1.223957 2 C py 445 1.228893 16 F s Vector 309 Occ=0.000000D+00 E= 3.400468D+00 MO Center= 4.3D-02, -6.9D-02, 6.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.040183 10 C s 416 2.009196 15 F s 271 -1.714649 10 C s 39 -1.574205 2 C s 374 -1.549963 13 C dxz 188 -1.538871 7 C s 359 -1.394792 13 C px 360 -1.326052 13 C py 184 1.302234 7 C s 186 1.243109 7 C py Vector 310 Occ=0.000000D+00 E= 3.430123D+00 MO Center= 1.0D-01, -5.4D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.053940 4 C s 358 2.580257 13 C s 466 -1.982876 17 H s 184 -1.866194 7 C s 39 -1.658810 2 C s 242 -1.656427 9 F s 387 -1.607100 14 F s 360 -1.500309 13 C py 187 -1.486646 7 C pz 35 1.412809 2 C s Vector 311 Occ=0.000000D+00 E= 3.457819D+00 MO Center= -6.3D-02, 1.7D-02, -5.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.347933 4 C s 126 -1.905531 5 F s 300 -1.557482 11 F s 98 -1.527464 4 C px 274 -1.503661 10 C pz 213 -1.489418 8 F s 329 -1.454122 12 F s 416 -1.461194 15 F s 39 -1.402577 2 C s 242 -1.257911 9 F s Vector 312 Occ=0.000000D+00 E= 3.459649D+00 MO Center= -1.3D+00, 6.2D-01, -6.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.748205 7 C s 466 -2.619930 17 H s 97 1.872265 4 C s 43 -1.750245 2 C s 40 -1.661828 2 C px 55 1.410055 2 C dxz 98 1.409722 4 C px 41 -1.398970 2 C py 35 1.289512 2 C s 53 1.283365 2 C dxx Vector 313 Occ=0.000000D+00 E= 3.464846D+00 MO Center= -6.5D-01, 4.5D-01, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.446055 13 C s 55 1.794127 2 C dxz 100 -1.515265 4 C pz 376 1.427579 13 C dyz 42 1.414065 2 C pz 445 -1.315592 16 F s 155 -1.268609 6 F s 202 -1.140220 7 C dyz 242 -1.128825 9 F s 43 1.117412 2 C s Vector 314 Occ=0.000000D+00 E= 3.482828D+00 MO Center= -1.4D-01, 8.2D-02, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.284817 10 C s 373 2.343383 13 C dxy 101 -2.219455 4 C s 155 2.175504 6 F s 445 1.987297 16 F s 115 -1.616122 4 C dyz 358 -1.576173 13 C s 41 -1.475166 2 C py 359 1.433968 13 C px 213 1.365712 8 F s Vector 315 Occ=0.000000D+00 E= 3.517747D+00 MO Center= 1.2D-01, -2.2D-02, 7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.335542 7 C s 101 -4.335380 4 C s 376 -2.520954 13 C dyz 273 -1.772704 10 C py 300 -1.647567 11 F s 358 1.552308 13 C s 272 1.451656 10 C px 113 1.412972 4 C dxz 387 -1.367273 14 F s 374 1.352023 13 C dxz Vector 316 Occ=0.000000D+00 E= 3.529378D+00 MO Center= 5.3D-01, -2.4D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.028869 10 C s 374 -2.424597 13 C dxz 362 -2.224462 13 C s 376 -1.875961 13 C dyz 271 1.665398 10 C s 361 -1.614425 13 C pz 267 -1.463810 10 C s 290 -1.377282 10 C dzz 360 1.350532 13 C py 373 1.332800 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558611D+00 MO Center= 5.4D-01, -2.0D-01, 8.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.995519 7 C s 358 4.595690 13 C s 361 -4.460523 13 C pz 275 -4.373372 10 C s 274 -3.535880 10 C pz 271 -2.676766 10 C s 101 -1.987948 4 C s 272 1.990421 10 C px 377 1.861378 13 C dzz 287 1.707690 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.571806D+00 MO Center= -1.2D+00, 5.5D-01, -8.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.478529 4 C s 188 -4.747688 7 C s 99 3.561887 4 C py 54 3.017516 2 C dxy 39 -2.538198 2 C s 41 2.530312 2 C py 43 -1.747586 2 C s 275 1.676281 10 C s 187 -1.501468 7 C pz 114 1.400314 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.617911D+00 MO Center= -1.8D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.432238 10 C s 185 3.174847 7 C px 187 2.768168 7 C pz 98 2.718616 4 C px 272 2.232283 10 C px 100 1.837112 4 C pz 111 1.798291 4 C dxx 97 1.716047 4 C s 200 1.629267 7 C dxz 274 1.523673 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630889D+00 MO Center= 1.7D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.675550 2 C s 188 2.562232 7 C s 185 1.952787 7 C px 43 -1.777008 2 C s 272 1.708971 10 C px 273 -1.646269 10 C py 329 1.552349 12 F s 112 -1.499352 4 C dxy 200 -1.498312 7 C dxz 98 1.433409 4 C px Vector 321 Occ=0.000000D+00 E= 3.657247D+00 MO Center= -1.9D-02, -9.0D-02, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.111116 4 C s 43 -3.487456 2 C s 184 -3.351839 7 C s 98 2.836365 4 C px 274 -2.625786 10 C pz 112 2.333378 4 C dxy 188 -2.325142 7 C s 287 2.336529 10 C dxz 187 -2.158574 7 C pz 186 -2.091663 7 C py Vector 322 Occ=0.000000D+00 E= 3.670912D+00 MO Center= -6.3D-01, 4.1D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.373656 4 C s 39 3.959791 2 C s 184 -3.968600 7 C s 40 3.051275 2 C px 43 -2.700408 2 C s 68 -2.273064 3 F s 466 2.133546 17 H s 329 2.059217 12 F s 36 1.946539 2 C px 99 -1.930492 4 C py Vector 323 Occ=0.000000D+00 E= 3.680632D+00 MO Center= -2.8D-01, 6.0D-02, -5.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.944283 7 C s 101 -2.321786 4 C s 115 -2.142337 4 C dyz 274 2.048617 10 C pz 126 -2.016299 5 F s 187 1.980029 7 C pz 287 -1.916738 10 C dxz 466 1.801822 17 H s 10 -1.579661 1 F s 272 1.398133 10 C px Vector 324 Occ=0.000000D+00 E= 3.697117D+00 MO Center= 1.3D-01, -7.6D-02, -2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.723150 4 C s 289 2.675301 10 C dyz 271 -2.411415 10 C s 185 1.974475 7 C px 98 1.700661 4 C px 115 -1.600061 4 C dyz 113 1.560538 4 C dxz 199 1.438388 7 C dxy 43 -1.412665 2 C s 287 -1.411737 10 C dxz Vector 325 Occ=0.000000D+00 E= 3.702863D+00 MO Center= -2.0D-01, -1.2D-03, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.994718 4 C s 275 -5.521037 10 C s 112 2.542039 4 C dxy 43 -2.320592 2 C s 186 -2.186209 7 C py 362 1.905943 13 C s 289 -1.812390 10 C dyz 115 1.732588 4 C dyz 286 -1.697135 10 C dxy 185 -1.613843 7 C px Vector 326 Occ=0.000000D+00 E= 3.719814D+00 MO Center= -2.8D-01, -8.7D-02, -4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.379438 7 C s 113 -3.628179 4 C dxz 184 3.061689 7 C s 202 2.276967 7 C dyz 200 -2.021540 7 C dxz 275 -1.676732 10 C s 289 1.607653 10 C dyz 187 1.571717 7 C pz 57 1.247596 2 C dyz 199 1.251293 7 C dxy Vector 327 Occ=0.000000D+00 E= 3.793931D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.772239 10 C s 188 5.714919 7 C s 199 -2.913205 7 C dxy 198 -2.626680 7 C dxx 290 2.271446 10 C dzz 112 -2.212875 4 C dxy 300 -2.115764 11 F s 289 2.037677 10 C dyz 329 1.868681 12 F s 273 -1.767838 10 C py Vector 328 Occ=0.000000D+00 E= 3.825069D+00 MO Center= -9.4D-02, -7.5D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.803545 8 F s 242 -3.779310 9 F s 186 2.860921 7 C py 200 -2.697241 7 C dxz 115 2.234025 4 C dyz 466 2.228041 17 H s 182 2.080683 7 C py 188 2.078038 7 C s 100 -2.016639 4 C pz 155 -2.018007 6 F s Vector 329 Occ=0.000000D+00 E= 3.883709D+00 MO Center= -1.1D-01, -1.3D-02, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.668179 2 C s 466 2.293379 17 H s 40 2.138937 2 C px 185 -1.964148 7 C px 242 1.950530 9 F s 358 -1.939020 13 C s 99 -1.764206 4 C py 126 1.769964 5 F s 274 1.757097 10 C pz 213 -1.693358 8 F s Vector 330 Occ=0.000000D+00 E= 3.948047D+00 MO Center= -6.5D-01, 2.9D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.232410 13 C s 275 -3.135315 10 C s 43 2.998338 2 C s 188 -2.821114 7 C s 466 2.545978 17 H s 416 2.520674 15 F s 155 2.493656 6 F s 445 -2.476115 16 F s 126 -2.282749 5 F s 359 -2.209133 13 C px Vector 331 Occ=0.000000D+00 E= 4.001605D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.370112 3 F s 10 -4.222939 1 F s 275 -3.672881 10 C s 14 2.524322 1 F s 72 -2.459996 3 F s 362 2.373842 13 C s 329 -2.008254 12 F s 38 1.801414 2 C pz 155 -1.804911 6 F s 184 -1.545757 7 C s Vector 332 Occ=0.000000D+00 E= 4.037295D+00 MO Center= 2.2D-01, -6.1D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.543880 14 F s 445 -5.128368 16 F s 101 -4.457287 4 C s 275 -2.737794 10 C s 43 2.683161 2 C s 188 2.506608 7 C s 360 2.404998 13 C py 356 2.384112 13 C py 389 2.330455 14 F py 416 -2.309974 15 F s Vector 333 Occ=0.000000D+00 E= 4.047963D+00 MO Center= -7.9D-03, 2.5D-01, 7.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.289224 15 F s 445 -3.233671 16 F s 271 -2.847328 10 C s 10 2.777414 1 F s 300 2.332821 11 F s 184 -2.241711 7 C s 387 -2.026184 14 F s 42 -1.999071 2 C pz 101 1.641205 4 C s 213 -1.640345 8 F s Vector 334 Occ=0.000000D+00 E= 4.049582D+00 MO Center= -1.3D+00, 7.7D-01, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.695766 15 F s 42 2.924822 2 C pz 68 2.860563 3 F s 10 -2.459808 1 F s 445 -2.395361 16 F s 358 -2.261733 13 C s 184 -1.811437 7 C s 275 -1.647461 10 C s 300 1.500769 11 F s 72 1.206712 3 F s Vector 335 Occ=0.000000D+00 E= 4.095064D+00 MO Center= -6.3D-01, -1.9D-01, -7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.011180 6 F s 275 -4.834198 10 C s 213 3.806169 8 F s 97 -3.579588 4 C s 362 3.490237 13 C s 126 -3.418332 5 F s 329 -3.108046 12 F s 242 -2.413020 9 F s 68 -2.321245 3 F s 188 2.327962 7 C s Vector 336 Occ=0.000000D+00 E= 4.119808D+00 MO Center= -8.9D-02, 3.3D-01, -2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.124775 4 C s 188 -4.869139 7 C s 242 -4.702232 9 F s 43 -4.026895 2 C s 329 3.377450 12 F s 126 3.314100 5 F s 10 -2.998175 1 F s 416 2.931625 15 F s 68 -2.840909 3 F s 275 2.807960 10 C s Vector 337 Occ=0.000000D+00 E= 4.127429D+00 MO Center= -1.6D+00, 5.1D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.055332 2 C s 184 3.271298 7 C s 155 -2.009201 6 F s 97 -1.819622 4 C s 199 -1.806741 7 C dxy 101 1.691126 4 C s 35 -1.615935 2 C s 53 -1.612131 2 C dxx 112 -1.496247 4 C dxy 40 1.399234 2 C px Vector 338 Occ=0.000000D+00 E= 4.143014D+00 MO Center= 7.0D-01, -1.3D-01, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.994010 7 C s 275 -4.944959 10 C s 300 -4.542579 11 F s 416 4.071221 15 F s 358 -3.814810 13 C s 213 3.073734 8 F s 445 3.077657 16 F s 362 2.959637 13 C s 271 2.737003 10 C s 10 2.634215 1 F s Vector 339 Occ=0.000000D+00 E= 4.189780D+00 MO Center= 1.7D-01, -2.2D-01, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.642909 11 F s 155 -5.383639 6 F s 101 -5.114560 4 C s 387 3.977554 14 F s 68 -2.957680 3 F s 275 2.865783 10 C s 329 -2.719800 12 F s 126 2.635396 5 F s 100 -2.419528 4 C pz 272 -2.270322 10 C px Vector 340 Occ=0.000000D+00 E= 4.227672D+00 MO Center= 1.8D-01, -2.2D-01, -3.0D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.850631 9 F s 213 4.763073 8 F s 358 4.205507 13 C s 97 3.810984 4 C s 43 3.483446 2 C s 445 -3.470271 16 F s 10 2.975476 1 F s 155 -2.726981 6 F s 101 -2.667683 4 C s 362 -2.526297 13 C s Vector 341 Occ=0.000000D+00 E= 4.252553D+00 MO Center= 4.4D-01, 2.0D-01, 5.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.814245 10 C s 329 -4.263760 12 F s 300 -3.972306 11 F s 68 -3.932237 3 F s 10 -3.402873 1 F s 155 -3.326819 6 F s 101 -3.128883 4 C s 39 2.954473 2 C s 213 -2.384574 8 F s 362 2.270569 13 C s Vector 342 Occ=0.000000D+00 E= 4.276031D+00 MO Center= 2.2D-01, -1.1D-01, 4.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.867895 7 C s 445 3.348897 16 F s 97 -2.978909 4 C s 275 -2.711443 10 C s 387 2.525816 14 F s 362 2.467464 13 C s 213 -2.418509 8 F s 188 1.952396 7 C s 68 1.775354 3 F s 10 1.697158 1 F s Vector 343 Occ=0.000000D+00 E= 4.286219D+00 MO Center= 2.0D-02, -2.8D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.668940 4 C s 184 -3.736966 7 C s 97 3.698277 4 C s 329 3.101354 12 F s 126 -2.403863 5 F s 43 -2.381649 2 C s 271 -2.009544 10 C s 188 -1.962688 7 C s 10 -1.750205 1 F s 358 1.696811 13 C s Vector 344 Occ=0.000000D+00 E= 4.312277D+00 MO Center= -1.7D-01, -4.9D-01, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.457188 4 C s 126 6.612740 5 F s 184 -4.902001 7 C s 43 -4.746818 2 C s 97 -4.612080 4 C s 271 4.408088 10 C s 329 -4.188370 12 F s 213 3.990125 8 F s 155 3.267070 6 F s 188 -3.250385 7 C s Vector 345 Occ=0.000000D+00 E= 4.324096D+00 MO Center= 1.3D-01, 6.0D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.846595 10 C s 242 5.193620 9 F s 184 -4.768265 7 C s 362 -4.213261 13 C s 329 3.885573 12 F s 300 2.775378 11 F s 271 -2.461219 10 C s 101 -2.058652 4 C s 43 -1.925082 2 C s 68 -1.922011 3 F s Vector 346 Occ=0.000000D+00 E= 4.328980D+00 MO Center= -2.8D-01, -4.6D-02, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.515231 7 C s 275 -8.448661 10 C s 184 -6.913817 7 C s 101 -4.839634 4 C s 242 4.127077 9 F s 445 -3.401674 16 F s 213 3.278777 8 F s 10 -3.244784 1 F s 155 2.164337 6 F s 191 2.155253 7 C pz Vector 347 Occ=0.000000D+00 E= 4.358369D+00 MO Center= 7.9D-02, -1.0D-01, -3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.836759 4 C s 275 -13.165862 10 C s 362 8.851311 13 C s 43 -8.316638 2 C s 188 -3.578690 7 C s 103 3.125961 4 C py 300 -3.070563 11 F s 126 2.882987 5 F s 155 2.826556 6 F s 304 2.683565 11 F s Vector 348 Occ=0.000000D+00 E= 4.369750D+00 MO Center= 4.9D-01, -8.2D-01, -7.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.649366 7 C s 275 -13.158345 10 C s 101 -10.748869 4 C s 213 5.012673 8 F s 217 -3.310293 8 F s 242 3.069098 9 F s 191 3.035559 7 C pz 102 -2.585336 4 C px 271 -2.580290 10 C s 246 -2.448378 9 F s Vector 349 Occ=0.000000D+00 E= 4.379395D+00 MO Center= 3.0D-01, -7.5D-02, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.092759 7 C s 300 -3.394915 11 F s 271 3.365409 10 C s 97 -3.050030 4 C s 275 -3.050559 10 C s 213 -2.993083 8 F s 242 3.002684 9 F s 449 2.460569 16 F s 445 -2.441140 16 F s 362 -2.204380 13 C s Vector 350 Occ=0.000000D+00 E= 4.405882D+00 MO Center= -7.6D-02, -1.1D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.492100 10 C s 362 -4.656914 13 C s 242 -3.573262 9 F s 188 3.008258 7 C s 271 2.948417 10 C s 358 -2.854834 13 C s 126 -2.677632 5 F s 184 2.544660 7 C s 97 2.282057 4 C s 43 -2.200129 2 C s Vector 351 Occ=0.000000D+00 E= 4.418746D+00 MO Center= -3.4D-01, 3.1D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.778343 4 C s 275 -6.920724 10 C s 43 -5.834168 2 C s 97 3.689847 4 C s 329 -3.257024 12 F s 188 2.816497 7 C s 213 -2.439485 8 F s 39 -2.412641 2 C s 130 -2.228847 5 F s 126 2.072944 5 F s Vector 352 Occ=0.000000D+00 E= 4.429589D+00 MO Center= -1.8D-01, 2.2D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.699930 10 C s 101 5.864353 4 C s 362 -5.582529 13 C s 43 -5.167425 2 C s 329 5.032643 12 F s 126 4.756466 5 F s 333 -3.981862 12 F s 130 -3.693670 5 F s 184 -3.129946 7 C s 188 2.630608 7 C s Vector 353 Occ=0.000000D+00 E= 4.477234D+00 MO Center= -2.6D-01, 1.3D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.198646 2 C s 101 -2.116307 4 C s 97 1.903932 4 C s 213 1.849873 8 F s 358 -1.807397 13 C s 275 1.782101 10 C s 362 -1.784011 13 C s 184 -1.771281 7 C s 271 -1.722420 10 C s 181 -1.666300 7 C px Vector 354 Occ=0.000000D+00 E= 4.861015D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.627595 4 C s 43 -5.623405 2 C s 188 -2.356082 7 C s 184 1.558246 7 C s 275 -1.505256 10 C s 36 -1.420505 2 C px 103 1.371570 4 C py 467 1.345593 17 H s 469 -1.206781 17 H px 97 -1.037341 4 C s Vector 355 Occ=0.000000D+00 E= 6.298763D+00 MO Center= 1.1D+00, -7.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.106388 7 C s 101 -2.367043 4 C s 278 1.954191 10 C pz 362 -1.861081 13 C s 43 1.283650 2 C s 275 -1.142045 10 C s 190 0.948296 7 C py 271 0.908459 10 C s 384 0.884703 14 F px 380 -0.713748 14 F px Vector 356 Occ=0.000000D+00 E= 6.313477D+00 MO Center= 3.2D-01, -4.3D-01, 4.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.638662 10 C s 188 -1.418722 7 C s 43 1.296149 2 C s 97 -0.806442 4 C s 103 -0.809830 4 C py 213 -0.763469 8 F s 414 -0.708040 15 F py 101 -0.675818 4 C s 186 -0.663499 7 C py 273 0.645634 10 C py Vector 357 Occ=0.000000D+00 E= 6.322219D+00 MO Center= -3.2D-01, 9.2D-01, -6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.430758 7 C s 43 2.339573 2 C s 39 1.720200 2 C s 97 -1.580682 4 C s 101 -1.323669 4 C s 275 1.161807 10 C s 191 -0.858047 7 C pz 14 -0.773305 1 F s 67 0.755025 3 F pz 278 -0.659130 10 C pz Vector 358 Occ=0.000000D+00 E= 6.330356D+00 MO Center= -3.8D-01, 2.7D-01, 9.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.114568 2 C s 188 -1.619622 7 C s 43 1.119446 2 C s 184 -0.857844 7 C s 72 -0.801121 3 F s 41 0.691269 2 C py 35 -0.653674 2 C s 443 -0.656266 16 F py 14 -0.641910 1 F s 414 0.579065 15 F py Vector 359 Occ=0.000000D+00 E= 6.333033D+00 MO Center= 5.1D-01, -1.3D-01, 1.5D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.209474 10 C s 362 -2.265032 13 C s 43 -2.250532 2 C s 188 1.942123 7 C s 97 -1.237416 4 C s 360 -1.159381 13 C py 189 -1.010470 7 C px 391 -0.948723 14 F s 449 0.849295 16 F s 414 -0.822019 15 F py Vector 360 Occ=0.000000D+00 E= 6.344404D+00 MO Center= -6.8D-03, 3.0D-01, 3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.247555 7 C s 39 -2.502134 2 C s 275 -2.424472 10 C s 43 -1.853620 2 C s 101 -1.601088 4 C s 102 -1.301243 4 C px 278 0.981766 10 C pz 184 0.943709 7 C s 276 0.753395 10 C px 35 0.699800 2 C s Vector 361 Occ=0.000000D+00 E= 6.354581D+00 MO Center= 3.5D-01, 7.4D-02, 9.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.302506 10 C s 362 -3.101085 13 C s 188 -2.906709 7 C s 101 2.540384 4 C s 358 -2.521888 13 C s 184 1.537319 7 C s 43 -1.409186 2 C s 391 0.943727 14 F s 39 -0.927798 2 C s 365 0.906568 13 C pz Vector 362 Occ=0.000000D+00 E= 6.367100D+00 MO Center= -6.9D-01, -7.5D-02, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.880290 10 C s 101 -3.171433 4 C s 189 -2.837186 7 C px 278 -1.921405 10 C pz 191 -1.644946 7 C pz 188 -1.473181 7 C s 97 1.325291 4 C s 102 -1.264298 4 C px 39 -1.154972 2 C s 43 -0.999911 2 C s Vector 363 Occ=0.000000D+00 E= 6.380103D+00 MO Center= 8.1D-02, 2.0D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.807082 4 C s 188 -3.029811 7 C s 102 1.627779 4 C px 189 1.526131 7 C px 184 1.038951 7 C s 275 -0.994854 10 C s 43 -0.983844 2 C s 97 -0.979930 4 C s 358 0.980507 13 C s 39 0.891581 2 C s Vector 364 Occ=0.000000D+00 E= 6.397962D+00 MO Center= -2.1D-01, 2.7D-01, -4.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.364933 10 C s 101 -2.327087 4 C s 188 -1.428730 7 C s 449 -1.135632 16 F s 189 -1.067751 7 C px 362 -1.011677 13 C s 191 -0.983255 7 C pz 359 -0.987743 13 C px 277 -0.741644 10 C py 384 -0.737383 14 F px Vector 365 Occ=0.000000D+00 E= 6.399045D+00 MO Center= 5.1D-01, 2.3D-02, 8.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.221576 4 C s 188 -2.611885 7 C s 97 -1.896702 4 C s 362 -1.889422 13 C s 39 1.710024 2 C s 358 -1.387861 13 C s 275 1.320338 10 C s 272 -0.911635 10 C px 43 -0.828443 2 C s 304 0.825927 11 F s Vector 366 Occ=0.000000D+00 E= 6.405013D+00 MO Center= 3.5D-01, 1.1D-01, 8.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.854066 7 C s 101 2.772981 4 C s 275 2.475798 10 C s 271 -1.793686 10 C s 43 -1.150970 2 C s 360 -1.132517 13 C py 362 -1.133139 13 C s 391 -1.096590 14 F s 189 0.833460 7 C px 329 0.766681 12 F s Vector 367 Occ=0.000000D+00 E= 6.409694D+00 MO Center= 7.3D-02, -3.0D-02, -6.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.071608 13 C s 275 2.134953 10 C s 271 -1.470103 10 C s 188 -1.240164 7 C s 184 1.082848 7 C s 354 -0.881378 13 C s 420 -0.790623 15 F s 210 -0.771150 8 F px 273 0.753582 10 C py 65 0.740483 3 F px Vector 368 Occ=0.000000D+00 E= 6.418104D+00 MO Center= -1.4D-01, -1.0D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.315179 4 C s 188 -3.141769 7 C s 275 2.906276 10 C s 43 -1.732148 2 C s 362 -1.415798 13 C s 358 1.400325 13 C s 184 -1.115813 7 C s 102 1.066172 4 C px 271 -0.911306 10 C s 449 -0.892879 16 F s Vector 369 Occ=0.000000D+00 E= 6.421937D+00 MO Center= -2.3D-01, -5.9D-01, -6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.849706 4 C s 188 -1.641210 7 C s 102 1.162291 4 C px 98 -0.911066 4 C px 130 -0.914041 5 F s 189 0.893860 7 C px 152 -0.846263 6 F px 271 -0.789532 10 C s 362 -0.780442 13 C s 210 -0.692743 8 F px Vector 370 Occ=0.000000D+00 E= 6.435621D+00 MO Center= 1.3D-01, -1.4D-01, -4.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.905717 7 C s 362 -1.708306 13 C s 184 -1.567572 7 C s 101 1.500178 4 C s 43 -1.376492 2 C s 130 -1.241221 5 F s 100 1.134435 4 C pz 333 -1.102768 12 F s 273 1.035291 10 C py 278 0.932523 10 C pz Vector 371 Occ=0.000000D+00 E= 6.447565D+00 MO Center= 7.0D-01, -1.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.500225 10 C s 188 -3.055720 7 C s 101 2.269880 4 C s 97 -1.840534 4 C s 271 -1.478522 10 C s 43 -1.299076 2 C s 362 -1.225957 13 C s 187 1.134472 7 C pz 358 1.088617 13 C s 333 -1.031902 12 F s Vector 372 Occ=0.000000D+00 E= 6.455045D+00 MO Center= 4.5D-01, -2.6D-01, 7.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.561546 13 C s 43 -2.115631 2 C s 362 1.912017 13 C s 101 1.660260 4 C s 333 -1.270622 12 F s 449 -1.217912 16 F s 246 -1.194931 9 F s 271 1.190516 10 C s 354 -1.163954 13 C s 278 -0.965553 10 C pz Vector 373 Occ=0.000000D+00 E= 6.462366D+00 MO Center= -1.4D-01, 5.3D-03, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.272971 10 C s 101 -2.969043 4 C s 39 -2.088974 2 C s 43 2.086060 2 C s 358 1.986499 13 C s 362 -1.946744 13 C s 271 -1.581416 10 C s 272 1.459934 10 C px 103 -1.355321 4 C py 99 1.207002 4 C py Vector 374 Occ=0.000000D+00 E= 6.508499D+00 MO Center= -7.2D-01, 2.9D-01, 7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.795270 4 C s 188 -5.165754 7 C s 275 3.429110 10 C s 184 2.609214 7 C s 362 -1.687999 13 C s 43 -1.650841 2 C s 445 1.360634 16 F s 39 1.182197 2 C s 102 1.122851 4 C px 99 -1.080220 4 C py Vector 375 Occ=0.000000D+00 E= 6.520718D+00 MO Center= -3.1D-01, -3.1D-02, 3.1D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.915769 7 C s 97 3.520339 4 C s 275 -3.427716 10 C s 271 2.852158 10 C s 184 -2.472728 7 C s 101 -2.244639 4 C s 39 -1.826351 2 C s 130 -1.395537 5 F s 358 -1.319524 13 C s 191 1.244030 7 C pz Vector 376 Occ=0.000000D+00 E= 6.527616D+00 MO Center= 7.1D-01, -2.0D-02, -4.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.408840 10 C s 362 -1.444827 13 C s 185 1.414945 7 C px 101 -1.053838 4 C s 246 -1.052628 9 F s 186 1.014889 7 C py 278 0.961838 10 C pz 328 -0.886641 12 F pz 159 0.874343 6 F s 332 0.818890 12 F pz Vector 377 Occ=0.000000D+00 E= 6.548845D+00 MO Center= -5.0D-01, -2.5D-01, -6.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.554360 4 C s 362 -4.401095 13 C s 275 4.054465 10 C s 43 -3.285395 2 C s 188 2.994150 7 C s 97 2.959295 4 C s 217 -2.306317 8 F s 184 2.012022 7 C s 39 1.884983 2 C s 130 -1.644925 5 F s Vector 378 Occ=0.000000D+00 E= 6.558486D+00 MO Center= 2.6D-01, -3.5D-01, -2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.976308 10 C s 362 -4.201826 13 C s 188 3.064966 7 C s 101 -2.851846 4 C s 184 2.460189 7 C s 271 1.818537 10 C s 358 -1.746719 13 C s 333 -1.537837 12 F s 100 -1.529402 4 C pz 278 1.478593 10 C pz Vector 379 Occ=0.000000D+00 E= 6.574230D+00 MO Center= -1.7D-02, -2.4D-01, -6.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.881432 7 C s 275 -3.680166 10 C s 97 3.590264 4 C s 188 -2.689176 7 C s 271 -2.671643 10 C s 101 2.157474 4 C s 189 1.808969 7 C px 43 1.777720 2 C s 362 1.764428 13 C s 304 1.657039 11 F s Vector 380 Occ=0.000000D+00 E= 6.582918D+00 MO Center= 1.2D+00, -5.3D-02, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.039101 10 C s 188 -7.882620 7 C s 271 4.723582 10 C s 184 -4.087623 7 C s 101 3.598251 4 C s 362 -3.105515 13 C s 333 -1.577400 12 F s 304 -1.444525 11 F s 267 -1.292076 10 C s 191 -1.158039 7 C pz Vector 381 Occ=0.000000D+00 E= 6.619179D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.275215 4 C s 43 -5.416660 2 C s 39 -4.864916 2 C s 97 3.885960 4 C s 103 1.403141 4 C py 184 1.364178 7 C s 271 -1.306657 10 C s 358 1.290047 13 C s 14 1.197289 1 F s 186 1.171339 7 C py Vector 382 Occ=0.000000D+00 E= 6.741591D+00 MO Center= -1.3D+00, 1.2D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.285790 7 C s 275 -2.125259 10 C s 271 -1.540831 10 C s 101 1.471302 4 C s 97 1.373225 4 C s 184 1.338028 7 C s 43 -1.211209 2 C s 9 1.000469 1 F pz 39 -0.990274 2 C s 5 -0.742634 1 F pz Vector 383 Occ=0.000000D+00 E= 6.779773D+00 MO Center= 6.1D-01, -6.2D-01, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.223481 4 C s 385 -1.093093 14 F py 97 1.014337 4 C s 360 0.815658 13 C py 188 -0.804617 7 C s 381 0.807606 14 F py 356 -0.656066 13 C py 391 0.637272 14 F s 273 -0.621094 10 C py 327 0.563376 12 F py Vector 384 Occ=0.000000D+00 E= 6.816007D+00 MO Center= 2.7D-01, -4.0D-01, -3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.888346 4 C pz 273 -0.772252 10 C py 329 0.682272 12 F s 290 0.667603 10 C dzz 211 -0.658281 8 F py 297 -0.634448 11 F px 185 -0.620242 7 C px 39 -0.589019 2 C s 104 0.588587 4 C pz 184 0.583642 7 C s Vector 385 Occ=0.000000D+00 E= 6.828905D+00 MO Center= 3.6D-01, -4.3D-02, 1.8D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.249488 7 C s 184 1.865303 7 C s 101 -1.349741 4 C s 358 -1.216979 13 C s 362 -1.042209 13 C s 442 -1.036284 16 F px 271 1.023077 10 C s 180 -0.865076 7 C s 355 -0.862807 13 C px 186 -0.856076 7 C py Vector 386 Occ=0.000000D+00 E= 6.881448D+00 MO Center= 1.7D-01, -8.7D-02, -9.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.692656 7 C s 101 -2.897840 4 C s 275 -2.264517 10 C s 43 0.970496 2 C s 184 0.928684 7 C s 115 -0.797415 4 C dyz 297 -0.726347 11 F px 327 0.669764 12 F py 276 0.658015 10 C px 200 0.649597 7 C dxz Vector 387 Occ=0.000000D+00 E= 6.939570D+00 MO Center= 4.9D-01, -4.1D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.095704 2 C s 358 -1.024198 13 C s 211 0.906578 8 F py 362 0.763605 13 C s 288 0.739318 10 C dyy 99 0.721962 4 C py 241 -0.724422 9 F pz 190 -0.710237 7 C py 327 0.685892 12 F py 189 -0.663931 7 C px Vector 388 Occ=0.000000D+00 E= 8.668868D+00 MO Center= 8.3D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.545958 13 C s 271 -9.912703 10 C s 184 3.331142 7 C s 354 3.248390 13 C s 372 -3.046883 13 C dxx 375 -3.048610 13 C dyy 377 -2.991344 13 C dzz 366 -2.486154 13 C dxx 369 -2.486027 13 C dyy 371 -2.441998 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677217D+00 MO Center= -1.7D-03, -3.3D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.378188 7 C s 97 -8.725018 4 C s 358 -4.460026 13 C s 271 -4.032204 10 C s 180 2.822436 7 C s 203 -2.788750 7 C dzz 198 -2.753936 7 C dxx 201 -2.733625 7 C dyy 39 2.256386 2 C s 195 -2.229330 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700171D+00 MO Center= -1.2D+00, 6.6D-01, -7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.620728 2 C s 97 -6.413660 4 C s 271 4.542205 10 C s 184 -4.038505 7 C s 35 3.410736 2 C s 53 -3.022159 2 C dxx 58 -2.875781 2 C dzz 56 -2.857623 2 C dyy 101 -2.634036 4 C s 47 -2.491931 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.722167D+00 MO Center= -6.0D-01, 2.4D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.862609 4 C s 271 -5.298161 10 C s 39 5.174265 2 C s 358 -3.726696 13 C s 35 3.151855 2 C s 93 2.778233 4 C s 267 -2.173764 10 C s 101 -2.149752 4 C s 114 -2.115885 4 C dyy 116 -2.098852 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772237D+00 MO Center= 2.8D-01, -1.8D-01, -2.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.653878 7 C s 271 6.420245 10 C s 97 4.204596 4 C s 180 3.305895 7 C s 267 3.096844 10 C s 93 2.512481 4 C s 192 -1.949987 7 C dxx 197 -1.931056 7 C dzz 198 -1.937197 7 C dxx 203 -1.917875 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983819D+00 MO Center= 4.1D-01, -3.5D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.649434 4 C s 188 -1.261537 7 C s 275 1.035818 10 C s 397 -0.950327 14 F dxz 39 -0.909686 2 C s 271 0.798598 10 C s 457 0.773579 16 F dyz 184 -0.714876 7 C s 101 0.603404 4 C s 428 -0.584716 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.993057D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.755849 4 C s 428 -0.735310 15 F dyz 188 0.595947 7 C s 39 -0.587350 2 C s 395 0.561199 14 F dxx 271 0.555927 10 C s 400 -0.535531 14 F dzz 251 -0.516832 9 F dxy 425 0.488364 15 F dxy 43 -0.468025 2 C s Vector 395 Occ=0.000000D+00 E= 9.008384D+00 MO Center= 2.4D-01, 6.0D-02, 1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.365244 2 C s 358 -1.062808 13 C s 188 -0.935919 7 C s 457 0.825196 16 F dyz 184 -0.751224 7 C s 97 -0.705085 4 C s 425 0.704815 15 F dxy 454 0.643143 16 F dxy 271 0.607556 10 C s 14 -0.580033 1 F s Vector 396 Occ=0.000000D+00 E= 9.010261D+00 MO Center= -1.1D+00, 6.4D-03, -8.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.335149 7 C s 97 -1.001441 4 C s 101 -0.816453 4 C s 184 0.666040 7 C s 138 -0.595748 5 F dyz 136 0.584524 5 F dxz 167 -0.565768 6 F dyz 39 0.492771 2 C s 187 0.477419 7 C pz 78 0.472584 3 F dxz Vector 397 Occ=0.000000D+00 E= 9.010684D+00 MO Center= 1.8D-01, -1.0D-01, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.812856 2 C s 358 0.799386 13 C s 78 -0.558562 3 F dxz 425 0.498907 15 F dxy 312 -0.466424 11 F dyz 136 0.436974 5 F dxz 254 0.435211 9 F dyz 273 0.410660 10 C py 271 -0.405618 10 C s 77 -0.370228 3 F dxy Vector 398 Occ=0.000000D+00 E= 9.021137D+00 MO Center= 8.0D-01, 1.7D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.308497 13 C s 97 1.074348 4 C s 39 1.053073 2 C s 188 1.014570 7 C s 312 -0.958200 11 F dyz 339 0.882760 12 F dxz 362 -0.789278 13 C s 275 0.616336 10 C s 213 0.557077 8 F s 318 0.466967 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023917D+00 MO Center= 2.5D-01, -2.6D-01, -5.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.825649 9 F dxy 39 0.804507 2 C s 188 -0.768248 7 C s 275 0.660551 10 C s 101 0.656670 4 C s 223 0.655675 8 F dxz 271 0.596025 10 C s 126 0.540092 5 F s 329 0.476251 12 F s 78 -0.452523 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025528D+00 MO Center= 6.0D-01, -2.1D-01, 2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.985787 4 C s 188 0.790044 7 C s 312 -0.623932 11 F dyz 184 0.562868 7 C s 223 0.557123 8 F dxz 164 0.528338 6 F dxy 35 0.507944 2 C s 426 0.487753 15 F dxz 362 -0.451294 13 C s 425 -0.441246 15 F dxy Vector 401 Occ=0.000000D+00 E= 9.068147D+00 MO Center= -2.3D-01, 5.8D-01, -5.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.761054 10 C s 80 0.584770 3 F dyz 362 0.533390 13 C s 39 -0.489181 2 C s 101 -0.483047 4 C s 77 0.469268 3 F dxy 72 0.464486 3 F s 285 -0.448111 10 C dxx 164 0.442115 6 F dxy 19 -0.430578 1 F dxy Vector 402 Occ=0.000000D+00 E= 9.083720D+00 MO Center= -1.7D-01, -3.1D-01, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.042811 10 C s 358 0.871474 13 C s 135 0.581864 5 F dxy 251 -0.519429 9 F dxy 362 -0.473581 13 C s 39 -0.441335 2 C s 187 -0.440059 7 C pz 164 -0.432292 6 F dxy 101 -0.416482 4 C s 267 0.416888 10 C s Vector 403 Occ=0.000000D+00 E= 9.087230D+00 MO Center= -3.1D-01, 7.5D-01, -7.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.210939 10 C s 275 1.099690 10 C s 77 0.823723 3 F dxy 43 -0.811023 2 C s 101 0.809024 4 C s 362 -0.642666 13 C s 19 -0.615359 1 F dxy 80 0.618309 3 F dyz 180 -0.523702 7 C s 246 -0.520485 9 F s Vector 404 Occ=0.000000D+00 E= 9.098200D+00 MO Center= 4.2D-01, -6.2D-01, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.894773 14 F dxy 397 0.869779 14 F dxz 39 -0.637947 2 C s 180 0.591746 7 C s 402 -0.453015 14 F dxy 403 -0.449995 14 F dxz 454 -0.437307 16 F dxy 428 -0.431092 15 F dyz 164 0.424955 6 F dxy 358 -0.402620 13 C s Vector 405 Occ=0.000000D+00 E= 9.106043D+00 MO Center= 3.0D-01, 9.0D-02, 1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.033315 7 C s 39 -0.881382 2 C s 455 0.678337 16 F dxz 101 -0.671269 4 C s 275 0.613980 10 C s 180 0.578947 7 C s 362 -0.510377 13 C s 271 0.505062 10 C s 339 -0.504403 12 F dxz 424 -0.452260 15 F dxx Vector 406 Occ=0.000000D+00 E= 9.114472D+00 MO Center= -8.6D-01, 3.2D-01, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.567608 13 C s 184 0.819451 7 C s 97 -0.771353 4 C s 19 0.714245 1 F dxy 180 -0.634439 7 C s 43 0.521454 2 C s 185 -0.504581 7 C px 466 0.495897 17 H s 333 -0.489770 12 F s 135 -0.411135 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119449D+00 MO Center= -6.5D-01, 3.6D-01, -6.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.231241 4 C s 19 -1.022856 1 F dxy 358 -0.879309 13 C s 362 -0.771441 13 C s 164 -0.759996 6 F dxy 275 0.744673 10 C s 271 0.612164 10 C s 101 0.548377 4 C s 25 0.533382 1 F dxy 77 -0.527208 3 F dxy Vector 408 Occ=0.000000D+00 E= 9.126153D+00 MO Center= 6.2D-01, -2.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.669440 4 C s 358 -1.617486 13 C s 271 1.269459 10 C s 93 0.645837 4 C s 354 0.634575 13 C s 189 0.543749 7 C px 362 -0.522816 13 C s 372 0.498789 13 C dxx 43 -0.494205 2 C s 217 -0.476135 8 F s Vector 409 Occ=0.000000D+00 E= 9.134065D+00 MO Center= -3.1D-01, -1.8D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.324102 10 C s 101 1.006737 4 C s 362 -0.747665 13 C s 338 -0.683049 12 F dxy 188 -0.650172 7 C s 43 -0.633705 2 C s 39 -0.614694 2 C s 97 -0.562280 4 C s 223 -0.523949 8 F dxz 100 -0.498208 4 C pz Vector 410 Occ=0.000000D+00 E= 9.141065D+00 MO Center= 7.8D-01, 1.4D-01, -5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.380716 10 C s 43 0.788306 2 C s 39 0.739224 2 C s 186 -0.714688 7 C py 309 -0.718144 11 F dxy 251 0.703489 9 F dxy 252 0.651527 9 F dxz 362 -0.615489 13 C s 225 0.611753 8 F dyz 101 -0.574553 4 C s Vector 411 Occ=0.000000D+00 E= 9.148023D+00 MO Center= 4.0D-01, -2.1D-01, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.245252 13 C s 184 -0.891795 7 C s 354 -0.865128 13 C s 97 0.665422 4 C s 188 0.646706 7 C s 271 -0.647371 10 C s 164 -0.631152 6 F dxy 43 -0.584199 2 C s 339 -0.550964 12 F dxz 35 -0.537679 2 C s Vector 412 Occ=0.000000D+00 E= 9.148970D+00 MO Center= -4.0D-01, 3.0D-01, -4.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.361597 4 C s 93 -0.685371 4 C s 39 -0.673872 2 C s 77 -0.663910 3 F dxy 43 -0.608254 2 C s 114 -0.535376 4 C dyy 35 0.507425 2 C s 20 0.490760 1 F dxz 19 -0.482326 1 F dxy 165 -0.437928 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162991D+00 MO Center= -5.7D-01, 7.8D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.658038 4 C s 39 -1.205856 2 C s 97 1.153849 4 C s 358 0.781233 13 C s 43 -0.650792 2 C s 42 -0.613385 2 C pz 338 -0.589991 12 F dxy 188 -0.572138 7 C s 19 -0.551153 1 F dxy 81 -0.482223 3 F dzz Vector 414 Occ=0.000000D+00 E= 9.173069D+00 MO Center= 2.2D-01, -2.6D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.831186 10 C s 267 -1.237037 10 C s 275 1.156314 10 C s 39 0.628501 2 C s 304 -0.562996 11 F s 333 -0.564331 12 F s 285 -0.511120 10 C dxx 288 -0.513335 10 C dyy 458 0.470669 16 F dzz 425 0.467485 15 F dxy Vector 415 Occ=0.000000D+00 E= 9.183410D+00 MO Center= -2.5D-01, 7.0D-02, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.681498 7 C s 97 -1.577792 4 C s 100 -0.987348 4 C pz 180 -0.966085 7 C s 358 -0.825333 13 C s 101 0.788926 4 C s 271 -0.688429 10 C s 201 -0.661383 7 C dyy 273 0.655221 10 C py 275 0.653587 10 C s Vector 416 Occ=0.000000D+00 E= 9.186294D+00 MO Center= 1.3D-01, 8.0D-02, -9.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.777984 7 C s 271 -1.890679 10 C s 180 -1.296536 7 C s 97 -1.155015 4 C s 272 0.835045 10 C px 198 -0.705026 7 C dxx 201 -0.704217 7 C dyy 203 -0.665264 7 C dzz 217 -0.599007 8 F s 339 0.576852 12 F dxz Vector 417 Occ=0.000000D+00 E= 9.215976D+00 MO Center= 9.1D-02, -1.6D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.010663 2 C s 271 -1.717474 10 C s 358 -1.685297 13 C s 97 0.992142 4 C s 186 -0.915538 7 C py 275 -0.774503 10 C s 35 -0.768398 2 C s 187 0.750928 7 C pz 242 0.669294 9 F s 213 -0.652893 8 F s Vector 418 Occ=0.000000D+00 E= 9.222168D+00 MO Center= 3.1D-01, -3.9D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.659899 4 C s 188 2.353997 7 C s 271 2.266155 10 C s 358 -0.935386 13 C s 101 -0.914311 4 C s 223 0.895209 8 F dxz 93 -0.860606 4 C s 275 -0.814964 10 C s 155 -0.791485 6 F s 300 -0.726227 11 F s Vector 419 Occ=0.000000D+00 E= 9.226496D+00 MO Center= 2.5D-02, -1.9D-01, 7.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.712614 10 C s 97 -1.905419 4 C s 358 -1.417565 13 C s 101 1.041789 4 C s 267 -1.031931 10 C s 275 -0.973938 10 C s 93 0.784817 4 C s 242 0.783544 9 F s 185 -0.755641 7 C px 213 -0.753565 8 F s Vector 420 Occ=0.000000D+00 E= 9.242011D+00 MO Center= 5.5D-01, -2.5D-01, 1.7D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.795697 10 C s 97 -1.630177 4 C s 184 1.337334 7 C s 275 0.847823 10 C s 457 -0.844997 16 F dyz 359 0.771686 13 C px 399 0.702088 14 F dyz 101 -0.609512 4 C s 420 -0.596587 15 F s 267 -0.590790 10 C s Vector 421 Occ=0.000000D+00 E= 9.258924D+00 MO Center= 7.2D-01, -1.4D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.088316 7 C s 275 0.950574 10 C s 455 0.842945 16 F dxz 271 -0.760343 10 C s 428 0.759400 15 F dyz 329 0.722742 12 F s 188 -0.662771 7 C s 399 -0.603134 14 F dyz 396 0.550573 14 F dxy 454 -0.509145 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299523D+00 MO Center= -9.6D-01, 8.9D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.669224 2 C s 97 1.664256 4 C s 271 -1.092576 10 C s 93 -0.732981 4 C s 78 0.722690 3 F dxz 80 -0.707776 3 F dyz 275 0.684514 10 C s 40 0.633500 2 C px 184 -0.626664 7 C s 20 -0.592417 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308242D+00 MO Center= -1.1D+00, 2.7D-01, -6.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.114797 10 C s 184 -1.654860 7 C s 358 -1.315088 13 C s 97 1.277389 4 C s 20 -0.699427 1 F dxz 267 -0.573978 10 C s 180 0.556624 7 C s 225 0.555922 8 F dyz 19 -0.534692 1 F dxy 93 -0.489638 4 C s Vector 424 Occ=0.000000D+00 E= 9.318387D+00 MO Center= 2.0D-01, 1.9D-02, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.592451 7 C s 39 -0.737473 2 C s 274 0.704718 10 C pz 341 -0.652990 12 F dyz 271 -0.565914 10 C s 180 -0.548144 7 C s 97 -0.523477 4 C s 310 -0.523785 11 F dxz 20 0.519992 1 F dxz 187 0.516118 7 C pz Vector 425 Occ=0.000000D+00 E= 9.339930D+00 MO Center= 4.2D-01, 1.9D-01, -5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.188515 7 C s 97 -1.034539 4 C s 341 0.883733 12 F dyz 362 -0.631548 13 C s 347 -0.571974 12 F dyz 358 0.560493 13 C s 180 -0.548308 7 C s 101 0.537289 4 C s 225 -0.526924 8 F dyz 310 -0.515031 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374799D+00 MO Center= 2.6D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.351346 7 C s 271 1.552299 10 C s 39 -1.538914 2 C s 358 -1.156022 13 C s 180 -1.009072 7 C s 310 0.849495 11 F dxz 267 -0.776497 10 C s 35 0.646003 2 C s 43 -0.560598 2 C s 316 -0.562350 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.424504D+00 MO Center= 7.3D-01, -3.4D-01, 9.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.524195 10 C s 184 -2.213098 7 C s 97 -1.503759 4 C s 39 1.276074 2 C s 267 -1.177790 10 C s 180 1.046287 7 C s 399 -0.693049 14 F dyz 310 -0.683800 11 F dxz 358 0.598266 13 C s 198 0.551861 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432597D+00 MO Center= 1.3D-01, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.173757 4 C s 271 -1.138715 10 C s 184 0.910487 7 C s 188 -0.903465 7 C s 275 -0.856595 10 C s 289 -0.745214 10 C dyz 185 -0.724449 7 C px 310 -0.666532 11 F dxz 55 -0.656133 2 C dxz 115 0.587118 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.455344D+00 MO Center= 7.1D-01, -3.3D-01, -2.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.098410 4 C s 358 1.215021 13 C s 184 -1.071448 7 C s 222 -1.048428 8 F dxy 271 -1.024628 10 C s 341 -0.989099 12 F dyz 93 -0.878149 4 C s 228 0.720664 8 F dxy 347 0.683570 12 F dyz 188 0.609198 7 C s Vector 430 Occ=0.000000D+00 E= 9.513502D+00 MO Center= -5.3D-01, -1.3D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.719298 7 C s 275 -1.254017 10 C s 115 1.116263 4 C dyz 113 -0.843629 4 C dxz 39 -0.769739 2 C s 57 0.688985 2 C dyz 199 0.658205 7 C dxy 200 -0.643244 7 C dxz 271 0.630159 10 C s 55 -0.595729 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549972D+00 MO Center= -7.3D-01, 1.2D-01, -8.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.040646 4 C s 39 -1.977607 2 C s 188 1.953122 7 C s 184 -1.882065 7 C s 101 -1.136600 4 C s 358 -0.946686 13 C s 271 0.901244 10 C s 116 -0.870450 4 C dzz 58 0.781999 2 C dzz 165 -0.748552 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580137D+00 MO Center= 3.9D-01, 4.8D-01, -8.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.883036 10 C s 271 -1.222275 10 C s 101 -1.139263 4 C s 358 1.007979 13 C s 97 0.980265 4 C s 188 -0.889915 7 C s 184 0.855485 7 C s 286 -0.839977 10 C dxy 338 0.822515 12 F dxy 39 -0.814480 2 C s Vector 433 Occ=0.000000D+00 E= 9.604092D+00 MO Center= 8.0D-02, 2.0D-01, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.504885 4 C s 39 -1.059093 2 C s 338 -0.820774 12 F dxy 225 -0.788272 8 F dyz 286 0.785273 10 C dxy 271 -0.763214 10 C s 202 0.719026 7 C dyz 344 0.633628 12 F dxy 267 0.621363 10 C s 112 -0.614067 4 C dxy Vector 434 Occ=0.000000D+00 E= 9.609658D+00 MO Center= -4.8D-01, -2.7D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.251233 4 C s 200 1.002798 7 C dxz 112 -0.917323 4 C dxy 113 0.834925 4 C dxz 93 -0.797453 4 C s 202 -0.696457 7 C dyz 39 -0.692040 2 C s 289 -0.675541 10 C dyz 225 0.665965 8 F dyz 252 -0.558858 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657146D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.353919 13 C s 373 -1.243727 13 C dxy 396 0.930218 14 F dxy 372 -0.906894 13 C dxx 416 0.908504 15 F s 402 -0.746967 14 F dxy 290 0.725565 10 C dzz 287 0.662288 10 C dxz 426 -0.632672 15 F dxz 419 -0.585103 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674980D+00 MO Center= 5.6D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.216424 13 C dyz 455 1.022688 16 F dxz 184 0.908232 7 C s 461 -0.859736 16 F dxz 289 0.848887 10 C dyz 445 0.849837 16 F s 399 -0.829625 14 F dyz 387 -0.777987 14 F s 287 -0.744463 10 C dxz 373 0.731523 13 C dxy Vector 437 Occ=0.000000D+00 E= 9.737245D+00 MO Center= -2.7D-02, -1.0D-01, 6.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.769248 13 C s 184 2.735856 7 C s 271 -2.385670 10 C s 275 2.306702 10 C s 97 -1.569168 4 C s 362 -1.553940 13 C s 39 1.415388 2 C s 375 -1.382314 13 C dyy 101 -1.296849 4 C s 372 -1.271717 13 C dxx Vector 438 Occ=0.000000D+00 E= 9.756500D+00 MO Center= -6.1D-01, 3.0D-01, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.671108 13 C s 39 -2.975596 2 C s 275 2.037817 10 C s 97 1.575816 4 C s 271 -1.413475 10 C s 362 -1.324366 13 C s 68 -1.295700 3 F s 375 -1.301790 13 C dyy 372 -1.230160 13 C dxx 387 1.107473 14 F s Vector 439 Occ=0.000000D+00 E= 9.775346D+00 MO Center= -1.3D+00, 1.6D+00, -6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.046277 1 F s 101 1.733880 4 C s 68 -1.631779 3 F s 42 -1.618660 2 C pz 100 -1.259098 4 C pz 43 -1.176825 2 C s 38 -1.138470 2 C pz 188 1.138169 7 C s 22 -1.124559 1 F dyz 57 -1.116552 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798101D+00 MO Center= 4.2D-01, -7.6D-02, -4.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.035018 11 F s 362 1.639620 13 C s 188 -1.614180 7 C s 275 -1.611165 10 C s 329 -1.540881 12 F s 155 1.382344 6 F s 273 1.385971 10 C py 304 1.183596 11 F s 97 -1.175926 4 C s 43 1.160241 2 C s Vector 441 Occ=0.000000D+00 E= 9.806668D+00 MO Center= 2.6D-01, 2.0D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.589344 12 F s 126 -1.857522 5 F s 273 -1.733080 10 C py 100 1.531672 4 C pz 242 1.498589 9 F s 331 -1.356487 12 F py 155 1.294154 6 F s 186 -1.201225 7 C py 333 1.189705 12 F s 416 1.190418 15 F s Vector 442 Occ=0.000000D+00 E= 9.820209D+00 MO Center= 1.0D-01, -5.4D-02, 2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.662084 10 C s 126 2.050909 5 F s 300 1.768598 11 F s 416 1.425706 15 F s 100 -1.279528 4 C pz 272 -1.254984 10 C px 285 -1.203312 10 C dxx 184 -1.123402 7 C s 288 -1.086343 10 C dyy 101 -1.073017 4 C s Vector 443 Occ=0.000000D+00 E= 9.834198D+00 MO Center= 3.2D-01, -9.5D-01, -7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.944890 8 F s 186 2.384512 7 C py 39 -1.897701 2 C s 271 -1.705834 10 C s 242 -1.685219 9 F s 97 1.598429 4 C s 215 1.524479 8 F py 201 -1.235123 7 C dyy 184 1.222340 7 C s 101 -1.177751 4 C s Vector 444 Occ=0.000000D+00 E= 9.849576D+00 MO Center= -1.9D-01, -4.0D-01, 2.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.111438 4 C s 155 1.971574 6 F s 387 1.654613 14 F s 360 1.495348 13 C py 271 -1.173893 10 C s 68 1.125042 3 F s 116 -1.122701 4 C dzz 445 -1.121321 16 F s 300 -1.070004 11 F s 100 0.955173 4 C pz Vector 445 Occ=0.000000D+00 E= 9.857379D+00 MO Center= 7.1D-01, -1.7D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.355166 7 C s 242 2.640019 9 F s 358 -2.074111 13 C s 416 -2.026999 15 F s 187 1.705690 7 C pz 359 1.688687 13 C px 101 -1.401633 4 C s 43 1.383016 2 C s 203 -1.335848 7 C dzz 449 1.245762 16 F s Vector 446 Occ=0.000000D+00 E= 9.868418D+00 MO Center= 4.7D-01, -3.8D-01, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.208376 7 C s 184 -1.705225 7 C s 213 -1.651946 8 F s 445 1.641298 16 F s 271 1.513498 10 C s 242 -1.415191 9 F s 300 1.194703 11 F s 362 -1.027691 13 C s 359 0.990906 13 C px 201 0.980310 7 C dyy Vector 447 Occ=0.000000D+00 E= 9.878503D+00 MO Center= 7.0D-01, -2.7D-01, 6.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.497988 10 C s 275 -2.168139 10 C s 97 -2.123183 4 C s 300 1.859492 11 F s 387 1.861245 14 F s 329 1.376791 12 F s 155 -1.357834 6 F s 272 -1.297382 10 C px 285 -1.303152 10 C dxx 358 -1.261844 13 C s Vector 448 Occ=0.000000D+00 E= 2.298733D+01 MO Center= -8.9D-01, 1.1D+00, -5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.668629 10 C s 64 5.550870 3 F s 101 -4.628365 4 C s 188 4.310623 7 C s 6 -4.185050 1 F s 68 3.873364 3 F s 10 -3.010019 1 F s 383 2.673962 14 F s 362 2.646845 13 C s 43 2.395756 2 C s Vector 449 Occ=0.000000D+00 E= 2.302096D+01 MO Center= 1.2D+00, 2.0D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.750780 15 F s 416 5.009939 15 F s 441 -3.876500 16 F s 445 -2.835194 16 F s 424 -2.726859 15 F dxx 427 -2.712759 15 F dyy 429 -2.723407 15 F dzz 296 2.493954 11 F s 275 -2.404540 10 C s 433 -2.306652 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306136D+01 MO Center= 2.2D-01, -4.4D-01, 1.3D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.613047 14 F s 101 -5.036189 4 C s 387 4.227851 14 F s 441 -3.269025 16 F s 412 -2.955729 15 F s 64 -2.510164 3 F s 6 2.404376 1 F s 445 -2.374396 16 F s 395 -2.269729 14 F dxx 398 -2.275354 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316755D+01 MO Center= -1.5D-01, -2.1D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.283110 6 F s 296 4.284253 11 F s 155 4.076253 6 F s 300 3.335830 11 F s 188 -3.276213 7 C s 64 -3.173383 3 F s 101 2.877498 4 C s 68 -2.295193 3 F s 43 -2.173737 2 C s 163 -2.142357 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323578D+01 MO Center= -1.2D-01, 1.2D-01, -9.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.808268 9 F s 242 4.277836 9 F s 6 3.957463 1 F s 209 -3.362723 8 F s 213 -3.014748 8 F s 10 2.931053 1 F s 43 2.624925 2 C s 64 2.286366 3 F s 151 2.175565 6 F s 155 1.981866 6 F s Vector 453 Occ=0.000000D+00 E= 2.327515D+01 MO Center= 3.5D-01, 1.6D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.586047 11 F s 300 4.057451 11 F s 325 -3.194496 12 F s 64 3.082061 3 F s 151 -2.869735 6 F s 329 -2.849360 12 F s 122 2.639573 5 F s 43 2.570008 2 C s 155 -2.570142 6 F s 126 2.516556 5 F s Vector 454 Occ=0.000000D+00 E= 2.330870D+01 MO Center= -1.1D-01, -2.4D-01, 4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.809557 8 F s 6 3.741167 1 F s 383 3.615996 14 F s 213 3.483356 8 F s 275 -3.442427 10 C s 10 3.207351 1 F s 441 3.117741 16 F s 387 2.980042 14 F s 188 2.758980 7 C s 362 2.588643 13 C s Vector 455 Occ=0.000000D+00 E= 2.337144D+01 MO Center= 1.9D-02, -1.1D-01, 7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.934371 16 F s 445 4.110097 16 F s 383 3.239699 14 F s 238 3.217302 9 F s 242 2.978328 9 F s 6 -2.886960 1 F s 362 2.717556 13 C s 387 2.705597 14 F s 209 -2.357117 8 F s 10 -2.305729 1 F s Vector 456 Occ=0.000000D+00 E= 2.348653D+01 MO Center= 9.5D-02, -5.1D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.651392 7 C s 101 -9.845657 4 C s 275 -8.331606 10 C s 209 4.100635 8 F s 238 3.893196 9 F s 122 -3.777866 5 F s 213 3.397519 8 F s 126 -3.289764 5 F s 242 3.192208 9 F s 325 -3.010091 12 F s Vector 457 Occ=0.000000D+00 E= 2.352079D+01 MO Center= -2.5D-01, -1.3D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.527637 10 C s 101 11.158876 4 C s 43 -6.362659 2 C s 122 5.044810 5 F s 362 4.850260 13 C s 126 4.782777 5 F s 325 -4.148310 12 F s 329 -3.893162 12 F s 151 3.088048 6 F s 97 -3.028255 4 C s Vector 458 Occ=0.000000D+00 E= 2.355122D+01 MO Center= 5.0D-01, 3.0D-02, -2.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.516385 7 C s 362 -5.975194 13 C s 275 5.817271 10 C s 325 4.457452 12 F s 329 4.267332 12 F s 184 -4.058264 7 C s 209 3.673236 8 F s 213 3.654291 8 F s 238 3.541287 9 F s 242 3.558686 9 F s Vector 459 Occ=0.000000D+00 E= 3.558048D+01 MO Center= -8.5D-01, 3.4D-01, -7.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.734036 2 C s 97 6.941556 4 C s 184 6.072600 7 C s 35 3.379453 2 C s 358 3.190958 13 C s 271 3.114844 10 C s 31 -3.045530 2 C s 56 -2.286278 2 C dyy 93 2.297124 4 C s 53 -2.255863 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579336D+01 MO Center= 1.2D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.098019 10 C s 39 -7.897351 2 C s 358 6.143511 13 C s 184 4.046113 7 C s 263 -2.885396 10 C s 267 2.698827 10 C s 290 -2.614612 10 C dzz 31 2.515665 2 C s 285 -2.464911 10 C dxx 354 2.458861 13 C s Vector 461 Occ=0.000000D+00 E= 3.601137D+01 MO Center= -2.4D-01, -8.8D-02, 3.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.454501 13 C s 97 -8.796873 4 C s 39 8.048404 2 C s 184 -3.690329 7 C s 350 -3.118476 13 C s 375 -2.932093 13 C dyy 377 -2.933467 13 C dzz 372 -2.902497 13 C dxx 89 2.515670 4 C s 111 2.426609 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635897D+01 MO Center= -3.3D-01, -1.9D-01, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.828027 4 C s 358 8.100961 13 C s 184 -7.114223 7 C s 39 -5.466629 2 C s 271 -4.968926 10 C s 89 -3.170914 4 C s 116 -3.040861 4 C dzz 114 -2.971021 4 C dyy 111 -2.933474 4 C dxx 93 2.404702 4 C s Vector 463 Occ=0.000000D+00 E= 3.638756D+01 MO Center= 6.1D-01, -1.6D-01, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.137528 7 C s 271 -12.053277 10 C s 358 4.932105 13 C s 39 -3.444039 2 C s 176 -3.193083 7 C s 201 -3.102521 7 C dyy 263 3.094085 10 C s 198 -3.076498 7 C dxx 285 3.050065 10 C dxx 203 -3.032062 7 C dzz Vector 464 Occ=0.000000D+00 E= 8.518208D+01 MO Center= -8.3D-01, 1.2D+00, -6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.990190 10 C s 101 4.161717 4 C s 188 -3.668950 7 C s 64 -3.537214 3 F s 68 -3.448319 3 F s 60 2.873673 3 F s 6 2.682492 1 F s 10 2.669762 1 F s 362 -2.518555 13 C s 2 -2.193553 1 F s Vector 465 Occ=0.000000D+00 E= 8.527875D+01 MO Center= 1.0D+00, 4.5D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.979312 15 F s 412 3.810179 15 F s 275 -3.277312 10 C s 408 -3.114784 15 F s 445 -2.703034 16 F s 441 -2.613029 16 F s 188 2.202079 7 C s 437 2.145422 16 F s 407 2.039042 15 F s 300 1.783631 11 F s Vector 466 Occ=0.000000D+00 E= 8.542786D+01 MO Center= 2.8D-01, -5.5D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.139131 4 C s 387 -3.738519 14 F s 383 -3.534992 14 F s 379 2.895074 14 F s 416 2.253165 15 F s 43 -2.192722 2 C s 412 2.134716 15 F s 445 1.986096 16 F s 441 1.960267 16 F s 378 -1.892099 14 F s Vector 467 Occ=0.000000D+00 E= 8.578245D+01 MO Center= -2.1D-01, -1.8D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.607777 6 F s 151 3.304799 6 F s 300 2.859883 11 F s 147 -2.701168 6 F s 296 2.605108 11 F s 188 -2.338124 7 C s 292 -2.132854 11 F s 68 -2.001708 3 F s 64 -1.970246 3 F s 101 1.925269 4 C s Vector 468 Occ=0.000000D+00 E= 8.608458D+01 MO Center= -3.4D-01, 4.4D-01, -7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.372552 9 F s 43 3.116579 2 C s 10 2.932929 1 F s 6 2.758018 1 F s 238 2.637628 9 F s 68 2.281372 3 F s 2 -2.224110 1 F s 234 -2.214210 9 F s 64 2.006865 3 F s 213 -1.957764 8 F s Vector 469 Occ=0.000000D+00 E= 8.622358D+01 MO Center= 4.7D-01, -4.1D-02, -3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.571656 11 F s 296 2.826086 11 F s 329 -2.601849 12 F s 155 -2.424340 6 F s 43 2.373103 2 C s 292 -2.355180 11 F s 126 2.160280 5 F s 325 -2.023645 12 F s 213 1.970973 8 F s 151 -1.914852 6 F s Vector 470 Occ=0.000000D+00 E= 8.638305D+01 MO Center= -4.2D-02, -2.7D-01, 9.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.712927 10 C s 213 3.594990 8 F s 10 3.059421 1 F s 209 2.754848 8 F s 6 2.528114 1 F s 188 2.502171 7 C s 362 2.327854 13 C s 205 -2.305610 8 F s 387 2.166400 14 F s 2 -2.088057 1 F s Vector 471 Occ=0.000000D+00 E= 8.653522D+01 MO Center= 1.9D-01, -2.3D-01, 1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.149943 16 F s 441 3.536110 16 F s 362 3.014174 13 C s 437 -2.885640 16 F s 242 2.823966 9 F s 387 2.597430 14 F s 101 -2.577186 4 C s 188 2.321145 7 C s 383 2.236448 14 F s 238 2.195619 9 F s Vector 472 Occ=0.000000D+00 E= 8.692341D+01 MO Center= 1.5D-01, -4.8D-01, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.235173 7 C s 101 -9.223783 4 C s 275 -8.421831 10 C s 213 2.971966 8 F s 126 -2.859954 5 F s 242 2.728762 9 F s 209 2.600587 8 F s 238 2.418408 9 F s 329 -2.406223 12 F s 122 -2.331905 5 F s Vector 473 Occ=0.000000D+00 E= 8.707668D+01 MO Center= -1.4D-01, -2.8D-02, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.616197 10 C s 101 11.113172 4 C s 43 -5.779894 2 C s 362 5.159378 13 C s 126 4.205437 5 F s 329 -3.894982 12 F s 122 3.132159 5 F s 325 -2.929586 12 F s 271 2.623912 10 C s 97 -2.610710 4 C s Vector 474 Occ=0.000000D+00 E= 8.721847D+01 MO Center= 3.5D-01, -1.3D-01, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.978357 7 C s 362 -5.176082 13 C s 275 4.208462 10 C s 184 -3.951698 7 C s 43 -3.667186 2 C s 329 3.579901 12 F s 242 3.494040 9 F s 213 3.453802 8 F s 126 2.843765 5 F s 325 2.573939 12 F s center of mass -------------- x = 0.03809482 y = -0.00274505 z = 0.03274480 moments of inertia (a.u.) ------------------ 3449.733200892488 321.472725407081 -780.273614703948 321.472725407081 3951.273086379829 232.611025851133 -780.273614703948 232.611025851133 2944.020251783087 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.687961 -1.198769 -1.198769 1.709578 1 0 1 0 0.109928 -0.373225 -0.373225 0.856378 1 0 0 1 -0.079731 -1.318031 -1.318031 2.556331 2 2 0 0 -60.257129 -449.153947 -449.153947 838.050765 2 1 1 0 -1.500215 79.517573 79.517573 -160.535360 2 1 0 1 1.930952 -189.799215 -189.799215 381.529383 2 0 2 0 -65.703646 -324.333158 -324.333158 582.962669 2 0 1 1 -0.609200 56.846404 56.846404 -114.302009 2 0 0 2 -65.200466 -565.585373 -565.585373 1065.970279 Line search: step= 1.00 grad=-1.2D-05 hess= 2.1D-06 energy= -1289.819236 mode=downhill new step= 3.00 predicted energy= -1289.819245 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.57834810 1.82007631 0.13807803 2 C 6.0000 -1.73215013 1.18435573 -1.04585677 3 F 9.0000 -1.09134444 1.88732993 -2.00574327 4 C 6.0000 -1.17547476 -0.25238406 -0.96406381 5 F 9.0000 -1.80188132 -0.88172023 0.05707628 6 F 9.0000 -1.53996789 -0.86342670 -2.11914117 7 C 6.0000 0.36151101 -0.49125704 -0.82588944 8 F 9.0000 0.53830559 -1.83106797 -0.83544746 9 F 9.0000 0.95905393 0.02453102 -1.91999843 10 C 6.0000 1.15080617 0.07759873 0.40160520 11 F 9.0000 2.42485599 -0.34020626 0.23868612 12 F 9.0000 1.12937910 1.42268480 0.34799037 13 C 6.0000 0.71890348 -0.35527700 1.83389110 14 F 9.0000 0.63129606 -1.68322992 1.92441599 15 F 9.0000 1.64235065 0.07417946 2.69883963 16 F 9.0000 -0.45258952 0.18502078 2.16676796 17 H 1.0000 -2.79411488 1.12670611 -1.28809241 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.5626162237 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6959346662 0.8172408156 2.5204064212 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 266.7 Time prior to 1st pass: 266.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8189185357 -2.78D+03 3.00D-04 1.89D-03 268.5 d= 0,ls=0.0,diis 2 -1289.8192417028 -3.23D-04 1.70D-05 2.42D-05 270.4 d= 0,ls=0.0,diis 3 -1289.8192438982 -2.20D-06 5.94D-06 1.18D-05 272.2 d= 0,ls=0.0,diis 4 -1289.8192445030 -6.05D-07 1.97D-06 3.07D-06 274.0 Total DFT energy = -1289.819244502990 One electron energy = -4756.432392115548 Coulomb energy = 2119.718011036678 Exchange-Corr. energy = -142.667479647864 Nuclear repulsion energy = 1489.562616223744 Numeric. integr. density = 130.000013066644 Total iterative time = 7.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475966D+01 MO Center= 6.3D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466845 14 F s 387 0.027551 14 F s Vector 2 Occ=2.000000D+00 E=-2.475952D+01 MO Center= -4.5D-01, 1.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028106 16 F s Vector 3 Occ=2.000000D+00 E=-2.475715D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548746 12 F s 321 0.466682 12 F s 275 0.056917 10 C s 329 0.031922 12 F s 362 -0.028969 13 C s Vector 4 Occ=2.000000D+00 E=-2.475702D+01 MO Center= 1.6D+00, 7.4D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548705 15 F s 408 0.466887 15 F s 416 0.026329 15 F s 275 -0.025877 10 C s Vector 5 Occ=2.000000D+00 E=-2.475646D+01 MO Center= -1.8D+00, -8.8D-01, 5.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466699 5 F s 101 0.057712 4 C s 126 0.031699 5 F s 43 -0.028564 2 C s Vector 6 Occ=2.000000D+00 E=-2.475391D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466778 11 F s 275 0.043267 10 C s 300 0.029778 11 F s Vector 7 Occ=2.000000D+00 E=-2.475301D+01 MO Center= 9.6D-01, 2.4D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.052031 7 C s 242 0.031636 9 F s Vector 8 Occ=2.000000D+00 E=-2.475290D+01 MO Center= -1.5D+00, -8.6D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548728 6 F s 147 0.466778 6 F s 101 0.045005 4 C s 155 0.029480 6 F s Vector 9 Occ=2.000000D+00 E=-2.475278D+01 MO Center= 5.4D-01, -1.8D+00, -8.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548742 8 F s 205 0.466705 8 F s 188 0.052729 7 C s 213 0.031677 8 F s Vector 10 Occ=2.000000D+00 E=-2.474121D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.547510 3 F s 60 0.465854 3 F s 1 0.036486 1 F s 2 0.030963 1 F s 68 0.026169 3 F s Vector 11 Occ=2.000000D+00 E=-2.474120D+01 MO Center= -1.6D+00, 1.8D+00, 1.3D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.547518 1 F s 2 0.465809 1 F s 59 -0.036459 3 F s 60 -0.031099 3 F s 10 0.026969 1 F s Vector 12 Occ=2.000000D+00 E=-1.047910D+01 MO Center= 7.2D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453208 13 C s 358 0.100243 13 C s 377 -0.026079 13 C dzz 375 -0.025309 13 C dyy 372 -0.025094 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042381D+01 MO Center= 1.1D+00, 5.9D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556337 10 C s 263 0.445706 10 C s 175 0.101254 7 C s 271 0.100233 10 C s 176 0.081207 7 C s 290 -0.027056 10 C dzz 285 -0.025657 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042331D+01 MO Center= 3.9D-01, -4.7D-01, -7.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556310 7 C s 176 0.445630 7 C s 262 -0.101321 10 C s 184 0.099925 7 C s 263 -0.081068 10 C s 198 -0.026430 7 C dxx 203 -0.025870 7 C dzz 201 -0.025290 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041661D+01 MO Center= -1.2D+00, -2.5D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565424 4 C s 89 0.452978 4 C s 97 0.106216 4 C s 111 -0.027111 4 C dxx 114 -0.026882 4 C dyy 116 -0.026278 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039507D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091642 2 C s Vector 17 Occ=2.000000D+00 E=-1.368117D+00 MO Center= 6.9D-01, -3.8D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.281111 16 F s 383 0.276339 14 F s 412 0.272761 15 F s 445 0.217317 16 F s 387 0.214321 14 F s 354 0.210222 13 C s 416 0.205790 15 F s 325 0.099028 12 F s 296 0.097955 11 F s 437 -0.094849 16 F s Vector 18 Occ=2.000000D+00 E=-1.341329D+00 MO Center= 9.8D-02, -4.9D-01, -7.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241154 9 F s 209 0.237159 8 F s 242 0.199640 9 F s 151 0.197796 6 F s 213 0.197335 8 F s 122 0.191877 5 F s 155 0.163133 6 F s 126 0.158784 5 F s 180 0.150133 7 C s 296 0.147937 11 F s Vector 19 Occ=2.000000D+00 E=-1.326692D+00 MO Center= 7.2D-02, 3.8D-04, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.264143 12 F s 296 -0.253878 11 F s 122 0.250155 5 F s 151 0.225677 6 F s 329 -0.206530 12 F s 300 -0.199983 11 F s 126 0.197614 5 F s 155 0.180493 6 F s 101 0.139074 4 C s 267 -0.127786 10 C s Vector 20 Occ=2.000000D+00 E=-1.312429D+00 MO Center= 1.7D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263038 8 F s 238 0.240947 9 F s 325 -0.219658 12 F s 6 -0.200138 1 F s 213 0.195182 8 F s 64 -0.183607 3 F s 242 0.184396 9 F s 329 -0.160983 12 F s 10 -0.152471 1 F s 296 -0.150330 11 F s Vector 21 Occ=2.000000D+00 E=-1.304800D+00 MO Center= -1.1D+00, 9.0D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.310882 3 F s 6 0.300282 1 F s 68 0.229624 3 F s 10 0.222759 1 F s 122 -0.207922 5 F s 151 -0.168328 6 F s 126 -0.151787 5 F s 238 0.138479 9 F s 35 0.125378 2 C s 155 -0.119855 6 F s Vector 22 Occ=2.000000D+00 E=-1.278975D+00 MO Center= 4.1D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394773 16 F s 383 -0.340066 14 F s 445 0.276488 16 F s 387 -0.233671 14 F s 296 -0.177869 11 F s 325 0.149230 12 F s 437 -0.130619 16 F s 300 -0.125241 11 F s 379 0.112303 14 F s 329 0.103571 12 F s Vector 23 Occ=2.000000D+00 E=-1.273662D+00 MO Center= 1.1D+00, -3.3D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470318 15 F s 416 0.328785 15 F s 383 -0.281036 14 F s 387 -0.201366 14 F s 441 -0.161045 16 F s 408 -0.155233 15 F s 445 -0.113721 16 F s 275 -0.108150 10 C s 407 -0.100889 15 F s 379 0.093022 14 F s Vector 24 Occ=2.000000D+00 E=-1.268435D+00 MO Center= -1.9D-01, -5.8D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.284887 6 F s 209 -0.251369 8 F s 122 -0.233634 5 F s 238 0.222356 9 F s 155 0.213489 6 F s 213 -0.186979 8 F s 126 -0.171978 5 F s 242 0.168780 9 F s 296 -0.161605 11 F s 325 0.146512 12 F s Vector 25 Occ=2.000000D+00 E=-1.264752D+00 MO Center= 3.8D-01, -3.3D-02, 4.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.312992 11 F s 325 -0.266151 12 F s 151 0.240466 6 F s 300 0.224060 11 F s 122 -0.217546 5 F s 329 -0.192305 12 F s 441 0.184898 16 F s 155 0.165108 6 F s 126 -0.155772 5 F s 445 0.131252 16 F s Vector 26 Occ=2.000000D+00 E=-1.261057D+00 MO Center= 4.6D-01, -5.5D-01, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.328455 8 F s 238 -0.324134 9 F s 213 0.241444 8 F s 242 -0.237254 9 F s 325 0.192108 12 F s 122 -0.184031 5 F s 296 -0.175797 11 F s 151 0.162190 6 F s 329 0.144218 12 F s 126 -0.137682 5 F s Vector 27 Occ=2.000000D+00 E=-1.249160D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397078 1 F s 64 -0.398663 3 F s 10 0.277418 1 F s 68 -0.275634 3 F s 2 -0.130974 1 F s 60 0.131295 3 F s 151 0.130832 6 F s 122 -0.125824 5 F s 155 0.096368 6 F s 126 -0.095501 5 F s Vector 28 Occ=2.000000D+00 E=-8.607340D-01 MO Center= 1.2D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288374 7 C s 267 0.265063 10 C s 93 0.244034 4 C s 275 -0.185240 10 C s 101 -0.159855 4 C s 43 0.151937 2 C s 362 0.144751 13 C s 354 0.135911 13 C s 35 0.121177 2 C s 209 -0.121270 8 F s Vector 29 Occ=2.000000D+00 E=-8.218876D-01 MO Center= -3.0D-01, 1.3D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275058 4 C s 267 -0.254400 10 C s 35 0.240937 2 C s 354 -0.218630 13 C s 101 -0.186493 4 C s 275 0.173203 10 C s 151 -0.119467 6 F s 296 0.108425 11 F s 122 -0.104584 5 F s 155 -0.102553 6 F s Vector 30 Occ=2.000000D+00 E=-7.757183D-01 MO Center= -1.6D-01, 6.0D-02, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.324828 7 C s 180 -0.294400 7 C s 35 0.254201 2 C s 354 0.248528 13 C s 362 -0.199236 13 C s 238 0.114589 9 F s 209 0.113404 8 F s 270 0.111964 10 C pz 213 0.104879 8 F s 412 -0.103841 15 F s Vector 31 Occ=2.000000D+00 E=-7.337011D-01 MO Center= 3.8D-02, -2.9D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.472038 10 C s 101 -0.345093 4 C s 362 -0.318003 13 C s 354 0.241647 13 C s 43 0.221327 2 C s 267 -0.201063 10 C s 35 -0.199844 2 C s 93 0.183152 4 C s 181 -0.123920 7 C px 412 -0.098517 15 F s Vector 32 Occ=2.000000D+00 E=-6.962291D-01 MO Center= 1.5D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.455348 7 C s 101 0.418149 4 C s 275 0.350836 10 C s 93 -0.170281 4 C s 180 0.168296 7 C s 362 -0.161646 13 C s 43 -0.147463 2 C s 354 0.141614 13 C s 267 -0.137784 10 C s 35 0.127472 2 C s Vector 33 Occ=2.000000D+00 E=-6.636525D-01 MO Center= -5.6D-03, -9.8D-02, 4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.280595 4 C s 188 -0.250951 7 C s 275 0.191617 10 C s 43 -0.185579 2 C s 270 0.131981 10 C pz 357 -0.117314 13 C pz 94 0.113036 4 C px 125 0.110930 5 F pz 35 0.110280 2 C s 93 -0.107332 4 C s Vector 34 Occ=2.000000D+00 E=-6.538384D-01 MO Center= 8.7D-01, -1.4D-01, 8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.198456 13 C s 188 0.185814 7 C s 275 0.155870 10 C s 413 0.134744 15 F px 415 0.114950 15 F pz 268 -0.113129 10 C px 357 -0.111207 13 C pz 412 0.111273 15 F s 327 0.108766 12 F py 416 0.105732 15 F s Vector 35 Occ=2.000000D+00 E=-6.515388D-01 MO Center= 4.5D-01, -2.0D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.343646 7 C s 275 -0.286858 10 C s 442 0.187423 16 F px 327 -0.141895 12 F py 446 0.140594 16 F px 356 0.132643 13 C py 385 -0.132097 14 F py 438 0.130376 16 F px 355 -0.124555 13 C px 445 -0.124670 16 F s Vector 36 Occ=2.000000D+00 E=-6.406302D-01 MO Center= -3.2D-01, -4.0D-01, -2.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.397194 4 C s 43 -0.274518 2 C s 211 -0.160856 8 F py 125 0.133859 5 F pz 97 0.128912 4 C s 215 -0.127697 8 F py 385 0.121280 14 F py 442 -0.120422 16 F px 182 0.114872 7 C py 207 -0.111755 8 F py Vector 37 Occ=2.000000D+00 E=-6.339939D-01 MO Center= -1.8D-01, 1.7D-01, -8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333187 7 C s 275 -0.321560 10 C s 9 -0.132686 1 F pz 37 0.131926 2 C py 184 0.124059 7 C s 39 -0.123088 2 C s 95 -0.116516 4 C py 385 0.114877 14 F py 13 -0.107640 1 F pz 241 -0.097212 9 F pz Vector 38 Occ=2.000000D+00 E=-6.309646D-01 MO Center= -3.4D-01, -2.1D-01, 1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.183458 4 C s 96 -0.151923 4 C pz 154 0.119980 6 F pz 413 0.120408 15 F px 153 0.113870 6 F py 355 -0.109330 13 C px 415 0.108578 15 F pz 416 0.104228 15 F s 123 -0.102907 5 F px 92 -0.100712 4 C pz Vector 39 Occ=2.000000D+00 E=-6.133535D-01 MO Center= -2.7D-01, 3.2D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.217702 10 C s 67 0.125463 3 F pz 183 0.111171 7 C pz 124 -0.109983 5 F py 327 0.109175 12 F py 38 -0.105487 2 C pz 154 0.104928 6 F pz 43 -0.102147 2 C s 362 -0.101516 13 C s 68 -0.100682 3 F s Vector 40 Occ=2.000000D+00 E=-6.089081D-01 MO Center= 6.9D-01, 2.4D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225240 11 F px 301 0.165781 11 F px 293 0.155314 11 F px 268 -0.154037 10 C px 101 -0.139679 4 C s 327 -0.133476 12 F py 275 0.129097 10 C s 300 0.125527 11 F s 43 0.112041 2 C s 264 -0.102014 10 C px Vector 41 Occ=2.000000D+00 E=-6.011013D-01 MO Center= -6.0D-02, -9.7D-02, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.225999 4 C s 241 -0.183610 9 F pz 211 0.181031 8 F py 188 -0.153870 7 C s 9 0.135996 1 F pz 245 -0.134696 9 F pz 182 -0.130775 7 C py 215 0.129330 8 F py 237 -0.126723 9 F pz 275 -0.125758 10 C s Vector 42 Occ=2.000000D+00 E=-5.893103D-01 MO Center= -8.3D-01, 7.0D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192684 2 C px 67 0.168704 3 F pz 7 0.152309 1 F px 43 -0.151122 2 C s 71 0.134387 3 F pz 39 -0.132644 2 C s 32 0.130206 2 C px 11 0.128929 1 F px 211 0.129242 8 F py 188 -0.120949 7 C s Vector 43 Occ=2.000000D+00 E=-5.873104D-01 MO Center= -1.2D+00, 6.5D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.202469 7 C s 9 -0.177176 1 F pz 38 0.165058 2 C pz 275 -0.144077 10 C s 65 0.140339 3 F px 154 0.140284 6 F pz 8 -0.133074 1 F py 13 -0.132775 1 F pz 96 -0.126795 4 C pz 5 -0.121865 1 F pz Vector 44 Occ=2.000000D+00 E=-5.285991D-01 MO Center= 1.2D+00, -1.0D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.349145 10 C s 188 -0.275600 7 C s 101 0.200487 4 C s 326 0.195335 12 F px 362 -0.183133 13 C s 330 0.171820 12 F px 415 -0.159460 15 F pz 298 0.158548 11 F py 302 0.136758 11 F py 322 0.136999 12 F px Vector 45 Occ=2.000000D+00 E=-5.223222D-01 MO Center= -1.6D-02, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.220933 4 C s 444 0.164003 16 F pz 43 -0.161784 2 C s 299 0.156795 11 F pz 152 -0.155305 6 F px 448 0.148600 16 F pz 239 -0.145604 9 F px 123 -0.144839 5 F px 303 0.136476 11 F pz 127 -0.133120 5 F px Vector 46 Occ=2.000000D+00 E=-5.151495D-01 MO Center= 9.6D-02, -4.0D-01, 9.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.514718 7 C s 101 -0.302781 4 C s 275 -0.273692 10 C s 384 -0.200053 14 F px 388 -0.167193 14 F px 443 -0.165572 16 F py 278 0.158252 10 C pz 447 -0.142739 16 F py 380 -0.139262 14 F px 328 0.138244 12 F pz Vector 47 Occ=2.000000D+00 E=-5.148361D-01 MO Center= 6.9D-01, -3.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.208736 14 F pz 414 -0.197608 15 F py 444 -0.174624 16 F pz 390 0.173527 14 F pz 418 -0.167165 15 F py 443 -0.150566 16 F py 382 0.145476 14 F pz 448 -0.143593 16 F pz 410 -0.137824 15 F py 413 0.130352 15 F px Vector 48 Occ=2.000000D+00 E=-5.065914D-01 MO Center= -2.4D-01, -2.2D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192315 14 F px 153 0.170955 6 F py 388 0.165001 14 F px 157 0.148201 6 F py 8 0.139676 1 F py 380 0.134389 14 F px 12 0.123148 1 F py 149 0.118963 6 F py 124 0.113824 5 F py 212 0.109819 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014969D-01 MO Center= -5.2D-02, 2.9D-01, 1.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413754 4 C s 188 -0.407528 7 C s 328 0.235975 12 F pz 189 0.211109 7 C px 332 0.208762 12 F pz 102 0.179323 4 C px 324 0.165077 12 F pz 124 -0.159314 5 F py 123 0.136795 5 F px 128 -0.135300 5 F py Vector 50 Occ=2.000000D+00 E=-4.926923D-01 MO Center= 1.3D-01, 7.5D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.292839 7 C s 101 -0.202950 4 C s 66 -0.156470 3 F py 328 -0.150867 12 F pz 210 0.149641 8 F px 70 -0.137982 3 F py 332 -0.133259 12 F pz 214 0.125806 8 F px 275 -0.124525 10 C s 443 -0.114742 16 F py Vector 51 Occ=2.000000D+00 E=-4.875823D-01 MO Center= -8.8D-01, -3.9D-01, -7.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.485743 10 C s 188 -0.378507 7 C s 101 0.302065 4 C s 362 -0.254356 13 C s 152 0.202787 6 F px 123 -0.194518 5 F px 153 -0.176344 6 F py 127 -0.171997 5 F px 156 0.171323 6 F px 157 -0.153373 6 F py Vector 52 Occ=2.000000D+00 E=-4.850711D-01 MO Center= 6.6D-01, -9.9D-02, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.560505 4 C s 43 -0.304892 2 C s 299 -0.231477 11 F pz 239 -0.219233 9 F px 303 -0.202520 11 F pz 243 -0.190956 9 F px 275 -0.184377 10 C s 295 -0.161678 11 F pz 235 -0.153337 9 F px 444 -0.148071 16 F pz Vector 53 Occ=2.000000D+00 E=-4.800622D-01 MO Center= 1.6D-01, -8.6D-02, 6.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.367899 10 C s 188 -0.293288 7 C s 386 -0.168494 14 F pz 390 -0.155498 14 F pz 413 -0.156000 15 F px 212 0.141245 8 F pz 414 -0.140540 15 F py 216 0.130505 8 F pz 65 -0.127355 3 F px 417 -0.126177 15 F px Vector 54 Occ=2.000000D+00 E=-4.738048D-01 MO Center= 3.9D-01, -2.5D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.288199 10 C s 210 0.210408 8 F px 188 -0.205693 7 C s 214 0.180128 8 F px 362 -0.165027 13 C s 206 0.146836 8 F px 443 0.147221 16 F py 239 -0.132077 9 F px 447 0.127725 16 F py 386 0.121572 14 F pz Vector 55 Occ=2.000000D+00 E=-4.713768D-01 MO Center= -1.1D-01, 4.6D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.185471 1 F px 275 0.180488 10 C s 11 0.161216 1 F px 413 0.161912 15 F px 65 -0.147542 3 F px 417 0.136871 15 F px 69 -0.131524 3 F px 3 0.129467 1 F px 299 -0.125007 11 F pz 444 0.120284 16 F pz Vector 56 Occ=2.000000D+00 E=-4.658019D-01 MO Center= -1.2D-01, -3.3D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.355647 7 C s 152 -0.163856 6 F px 210 0.149893 8 F px 156 -0.144872 6 F px 101 -0.143070 4 C s 153 -0.138968 6 F py 326 0.134891 12 F px 241 -0.133431 9 F pz 214 0.129610 8 F px 157 -0.124925 6 F py Vector 57 Occ=2.000000D+00 E=-4.637466D-01 MO Center= 6.1D-01, -2.4D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.231232 11 F py 302 0.205412 11 F py 188 0.185997 7 C s 414 -0.166347 15 F py 294 0.161372 11 F py 275 -0.156128 10 C s 418 -0.146743 15 F py 152 0.135501 6 F px 125 -0.130347 5 F pz 384 -0.124329 14 F px Vector 58 Occ=2.000000D+00 E=-4.577497D-01 MO Center= 5.9D-01, -1.1D-01, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.232383 4 C s 326 0.228347 12 F px 330 0.206756 12 F px 298 -0.181434 11 F py 302 -0.160259 11 F py 322 0.159929 12 F px 43 -0.155985 2 C s 275 0.140398 10 C s 240 -0.138257 9 F py 294 -0.126164 11 F py Vector 59 Occ=2.000000D+00 E=-4.573464D-01 MO Center= 1.8D-01, -4.0D-03, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.450510 10 C s 240 0.224646 9 F py 212 -0.213997 8 F pz 244 0.198124 9 F py 188 -0.191580 7 C s 216 -0.189405 8 F pz 362 -0.167873 13 C s 236 0.156394 9 F py 208 -0.149645 8 F pz 7 0.133252 1 F px Vector 60 Occ=2.000000D+00 E=-4.532088D-01 MO Center= 1.5D-01, 5.6D-02, 5.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.190511 7 C s 101 0.188068 4 C s 384 0.174736 14 F px 414 0.161577 15 F py 388 0.156077 14 F px 66 -0.147348 3 F py 443 -0.145487 16 F py 418 0.143880 15 F py 447 -0.133601 16 F py 70 -0.128911 3 F py Vector 61 Occ=2.000000D+00 E=-4.502985D-01 MO Center= -3.4D-01, 9.3D-02, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.272111 4 C s 188 -0.195194 7 C s 275 0.160588 10 C s 362 -0.157493 13 C s 414 0.157919 15 F py 418 0.141942 15 F py 444 -0.136398 16 F pz 384 0.132872 14 F px 212 0.124471 8 F pz 448 -0.123322 16 F pz Vector 62 Occ=2.000000D+00 E=-4.469059D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.220096 3 F pz 8 0.206515 1 F py 71 -0.193153 3 F pz 9 -0.187283 1 F pz 12 0.184888 1 F py 13 -0.162815 1 F pz 63 -0.152423 3 F pz 4 0.144772 1 F py 66 -0.140277 3 F py 153 -0.132820 6 F py Vector 63 Occ=2.000000D+00 E=-4.303980D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.194299 10 C s 7 0.158496 1 F px 239 -0.144409 9 F px 101 -0.143364 4 C s 11 0.138708 1 F px 123 0.137405 5 F px 243 -0.134900 9 F px 444 0.129524 16 F pz 127 0.120994 5 F px 65 0.116255 3 F px Vector 64 Occ=2.000000D+00 E=-3.982635D-01 MO Center= 2.8D-01, 2.3D-01, 3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172027 10 C pz 328 -0.159891 12 F pz 299 -0.152764 11 F pz 332 -0.152131 12 F pz 303 -0.149803 11 F pz 362 0.128916 13 C s 188 -0.125360 7 C s 357 -0.118773 13 C pz 266 0.117185 10 C pz 65 -0.115656 3 F px Vector 65 Occ=2.000000D+00 E=-3.770942D-01 MO Center= -7.1D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.193564 4 C s 43 -0.165266 2 C s 181 -0.151027 7 C px 94 0.144041 4 C px 95 -0.137822 4 C py 65 0.121439 3 F px 99 -0.120150 4 C py 7 0.118123 1 F px 239 0.116414 9 F px 466 0.114627 17 H s Vector 66 Occ=0.000000D+00 E=-1.595763D-02 MO Center= -1.2D+00, 9.1D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.539266 4 C s 43 -2.691986 2 C s 468 1.924463 17 H s 188 -1.761678 7 C s 275 -1.316209 10 C s 362 0.768158 13 C s 102 0.753119 4 C px 189 0.755656 7 C px 45 0.607898 2 C py 467 0.534962 17 H s Vector 67 Occ=0.000000D+00 E=-1.288577D-02 MO Center= -1.3D-01, -1.8D-01, -6.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.087822 2 C s 362 1.866152 13 C s 188 -1.462054 7 C s 101 -1.340714 4 C s 275 -1.016119 10 C s 103 -0.678584 4 C py 278 -0.596263 10 C pz 45 -0.505713 2 C py 184 0.507745 7 C s 365 -0.468201 13 C pz Vector 68 Occ=0.000000D+00 E=-4.485901D-03 MO Center= -2.5D+00, 3.3D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.943326 17 H s 43 -2.514891 2 C s 188 -1.546251 7 C s 101 1.254300 4 C s 44 1.168786 2 C px 362 0.735507 13 C s 39 -0.558731 2 C s 190 -0.544134 7 C py 467 0.526815 17 H s 275 -0.457018 10 C s Vector 69 Occ=0.000000D+00 E= 1.170255D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.190305 10 C s 362 -3.031502 13 C s 43 -2.465505 2 C s 358 -1.483934 13 C s 188 -1.417761 7 C s 276 -1.363564 10 C px 277 -0.828239 10 C py 420 0.773786 15 F s 189 -0.699557 7 C px 468 0.604405 17 H s Vector 70 Occ=0.000000D+00 E= 3.072743D-02 MO Center= -5.5D-01, -7.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.974131 4 C s 43 -4.561016 2 C s 103 1.875598 4 C py 102 1.362592 4 C px 45 1.338016 2 C py 44 -1.267960 2 C px 362 -1.192219 13 C s 191 1.133502 7 C pz 275 -0.747458 10 C s 184 -0.675383 7 C s Vector 71 Occ=0.000000D+00 E= 3.675457D-02 MO Center= -9.4D-01, 7.7D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.605798 4 C s 188 -4.878365 7 C s 43 -2.021396 2 C s 362 1.798715 13 C s 45 1.519698 2 C py 190 -1.237863 7 C py 103 1.227202 4 C py 39 1.180081 2 C s 358 1.067109 13 C s 72 -0.981765 3 F s Vector 72 Occ=0.000000D+00 E= 4.078706D-02 MO Center= 6.5D-01, -8.4D-02, 9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.372127 13 C s 275 6.845625 10 C s 188 4.985460 7 C s 101 -3.662134 4 C s 365 3.124799 13 C pz 278 2.648624 10 C pz 358 1.622022 13 C s 190 1.569238 7 C py 277 -1.302349 10 C py 276 -1.269823 10 C px Vector 73 Occ=0.000000D+00 E= 5.041751D-02 MO Center= 1.3D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.166476 10 C s 188 -9.170098 7 C s 43 8.674884 2 C s 101 -4.875377 4 C s 362 -3.642562 13 C s 103 -3.451969 4 C py 191 -2.989774 7 C pz 276 -2.323277 10 C px 45 -1.994694 2 C py 364 -1.514384 13 C py Vector 74 Occ=0.000000D+00 E= 5.206558D-02 MO Center= 2.7D-02, 5.0D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.511090 4 C s 275 -6.404236 10 C s 43 -5.419854 2 C s 362 3.515770 13 C s 103 1.993864 4 C py 277 1.607982 10 C py 276 1.582783 10 C px 363 1.486855 13 C px 468 1.407730 17 H s 190 -1.168491 7 C py Vector 75 Occ=0.000000D+00 E= 6.549922D-02 MO Center= 2.6D-01, 2.4D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.799885 10 C s 362 -4.104178 13 C s 276 -2.238848 10 C px 189 -1.616333 7 C px 102 -1.500621 4 C px 45 1.212479 2 C py 101 -1.192487 4 C s 365 1.093336 13 C pz 271 -1.037161 10 C s 46 -0.848835 2 C pz Vector 76 Occ=0.000000D+00 E= 6.870257D-02 MO Center= 6.4D-02, -5.9D-01, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.191730 7 C s 101 -17.715329 4 C s 275 -14.208012 10 C s 43 7.064778 2 C s 102 -4.232911 4 C px 362 4.129881 13 C s 276 3.596799 10 C px 190 3.269077 7 C py 191 3.002045 7 C pz 103 -2.964245 4 C py Vector 77 Occ=0.000000D+00 E= 7.260675D-02 MO Center= -4.3D-01, -4.8D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.176070 4 C s 188 -7.787103 7 C s 275 6.861337 10 C s 362 -4.481628 13 C s 43 -4.345892 2 C s 104 2.983828 4 C pz 191 -2.629108 7 C pz 103 1.948974 4 C py 102 1.657297 4 C px 365 1.576315 13 C pz Vector 78 Occ=0.000000D+00 E= 7.626839D-02 MO Center= -4.1D-01, 3.6D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.054535 4 C s 43 -14.439221 2 C s 188 -8.373796 7 C s 103 4.148536 4 C py 45 3.273438 2 C py 468 2.989446 17 H s 275 2.951644 10 C s 190 -1.961340 7 C py 364 -1.694761 13 C py 276 -1.630418 10 C px Vector 79 Occ=0.000000D+00 E= 9.001651D-02 MO Center= 1.4D-01, -5.7D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.271656 2 C s 104 1.744631 4 C pz 276 1.710869 10 C px 275 -1.661546 10 C s 363 -1.613965 13 C px 190 -1.366149 7 C py 102 1.317019 4 C px 364 1.284091 13 C py 46 -1.207072 2 C pz 191 1.097886 7 C pz Vector 80 Occ=0.000000D+00 E= 9.618378D-02 MO Center= 5.0D-02, -7.7D-02, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.010342 2 C s 188 -3.738436 7 C s 362 3.273462 13 C s 468 -2.866882 17 H s 277 -2.771097 10 C py 101 -2.527803 4 C s 275 2.069504 10 C s 365 -1.976295 13 C pz 184 -1.879516 7 C s 45 -1.743161 2 C py Vector 81 Occ=0.000000D+00 E= 9.894492D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.677559 10 C s 43 4.574965 2 C s 362 3.528604 13 C s 277 3.386331 10 C py 101 -2.936625 4 C s 191 2.768515 7 C pz 102 2.569615 4 C px 45 -2.494483 2 C py 189 2.021918 7 C px 104 -2.003938 4 C pz Vector 82 Occ=0.000000D+00 E= 1.033689D-01 MO Center= -6.3D-01, 3.7D-01, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.750252 4 C s 275 -8.968106 10 C s 44 -4.777472 2 C px 102 4.718263 4 C px 468 -3.990292 17 H s 276 2.812188 10 C px 277 2.483268 10 C py 278 2.270614 10 C pz 188 1.784294 7 C s 190 1.414751 7 C py Vector 83 Occ=0.000000D+00 E= 1.059267D-01 MO Center= -1.1D+00, 1.3D-01, -6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.562377 4 C s 188 -12.116669 7 C s 43 -10.430701 2 C s 468 4.504045 17 H s 102 4.441396 4 C px 275 -4.082848 10 C s 189 3.819544 7 C px 276 2.391767 10 C px 278 2.229969 10 C pz 362 2.028903 13 C s Vector 84 Occ=0.000000D+00 E= 1.102140D-01 MO Center= -5.9D-01, 1.3D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.032949 10 C s 362 -12.090095 13 C s 188 -6.608603 7 C s 468 -4.563269 17 H s 365 3.928378 13 C pz 104 -2.992681 4 C pz 101 2.684333 4 C s 102 -2.309154 4 C px 44 -2.253077 2 C px 271 2.038646 10 C s Vector 85 Occ=0.000000D+00 E= 1.159674D-01 MO Center= -7.7D-01, 2.1D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.375822 10 C s 188 -3.269454 7 C s 362 -2.598684 13 C s 103 -2.369902 4 C py 278 -2.071473 10 C pz 468 1.912570 17 H s 43 -1.661227 2 C s 277 -1.664080 10 C py 365 1.600949 13 C pz 276 -1.554715 10 C px Vector 86 Occ=0.000000D+00 E= 1.183302D-01 MO Center= -1.1D+00, 6.7D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.022713 4 C s 43 -11.021725 2 C s 45 4.661741 2 C py 468 -4.072784 17 H s 103 3.735791 4 C py 102 -3.559853 4 C px 44 -3.364870 2 C px 362 3.297481 13 C s 46 -2.254023 2 C pz 276 -1.396467 10 C px Vector 87 Occ=0.000000D+00 E= 1.288626D-01 MO Center= 2.8D-01, 9.5D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.285758 10 C s 188 -22.620814 7 C s 362 -21.721329 13 C s 101 19.845140 4 C s 43 -12.788362 2 C s 191 -7.153261 7 C pz 278 6.566000 10 C pz 365 4.878022 13 C pz 276 -4.839560 10 C px 190 -4.740952 7 C py Vector 88 Occ=0.000000D+00 E= 1.411490D-01 MO Center= 4.6D-01, -1.0D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.150201 4 C s 188 -17.526219 7 C s 189 14.101327 7 C px 275 -7.784544 10 C s 102 6.647055 4 C px 43 -4.587289 2 C s 276 -3.858678 10 C px 278 3.791095 10 C pz 44 -3.126656 2 C px 103 -3.023722 4 C py Vector 89 Occ=0.000000D+00 E= 1.501442D-01 MO Center= -7.6D-02, -1.6D-01, -9.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.396845 7 C s 275 -40.381820 10 C s 101 -14.370670 4 C s 278 11.115988 10 C pz 191 10.073030 7 C pz 102 -9.958141 4 C px 43 -9.422213 2 C s 276 8.364441 10 C px 190 6.158917 7 C py 104 -5.253057 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571474D-01 MO Center= 2.1D-01, -2.5D-02, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.872459 13 C s 43 -17.144811 2 C s 278 -12.305064 10 C pz 189 -11.250451 7 C px 102 -9.028176 4 C px 103 8.154532 4 C py 275 -6.281286 10 C s 365 -5.318830 13 C pz 101 -5.287133 4 C s 190 -5.049453 7 C py Vector 91 Occ=0.000000D+00 E= 1.595675D-01 MO Center= 6.6D-01, -1.6D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.825778 4 C s 275 -35.832357 10 C s 362 18.214276 13 C s 188 -17.961752 7 C s 189 11.065212 7 C px 43 -7.956118 2 C s 277 7.645492 10 C py 102 6.909631 4 C px 191 6.179826 7 C pz 190 -6.024900 7 C py Vector 92 Occ=0.000000D+00 E= 1.653219D-01 MO Center= 3.8D-01, -7.2D-03, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.726047 2 C s 275 -18.452918 10 C s 188 13.925237 7 C s 278 11.409799 10 C pz 362 -9.768086 13 C s 189 9.716629 7 C px 103 -8.045650 4 C py 191 6.824478 7 C pz 102 6.508067 4 C px 101 -5.502518 4 C s Vector 93 Occ=0.000000D+00 E= 1.717365D-01 MO Center= -4.7D-01, -2.7D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.203023 2 C s 188 -29.530504 7 C s 101 -20.628971 4 C s 362 14.032678 13 C s 103 -11.660411 4 C py 191 -6.890735 7 C pz 45 -6.413495 2 C py 365 -4.215013 13 C pz 189 4.175784 7 C px 102 4.048071 4 C px Vector 94 Occ=0.000000D+00 E= 1.818004D-01 MO Center= 1.9D-01, -2.2D-01, 5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.557754 7 C s 101 17.364837 4 C s 362 13.601852 13 C s 43 -9.558160 2 C s 278 -6.936731 10 C pz 103 4.458029 4 C py 365 -3.365813 13 C pz 190 -3.345561 7 C py 45 1.977586 2 C py 191 -1.839130 7 C pz Vector 95 Occ=0.000000D+00 E= 1.862147D-01 MO Center= -4.1D-01, 4.2D-01, -9.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 19.362942 13 C s 43 -12.768303 2 C s 188 11.846632 7 C s 101 -10.875334 4 C s 189 -9.706589 7 C px 102 -9.241827 4 C px 278 -8.293056 10 C pz 275 -6.302093 10 C s 103 5.396727 4 C py 365 -4.795966 13 C pz Vector 96 Occ=0.000000D+00 E= 1.880066D-01 MO Center= -1.2D-01, 1.6D-01, -3.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.503327 10 C s 188 -26.050237 7 C s 362 -26.064756 13 C s 101 24.449582 4 C s 43 -10.155987 2 C s 276 -7.527358 10 C px 365 6.459519 13 C pz 44 -4.269463 2 C px 191 -3.490460 7 C pz 102 3.357432 4 C px Vector 97 Occ=0.000000D+00 E= 1.996866D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.128887 4 C s 43 -29.644858 2 C s 188 -24.534297 7 C s 362 9.405557 13 C s 103 8.690225 4 C py 275 -6.666737 10 C s 45 6.388933 2 C py 102 5.763546 4 C px 278 -4.855670 10 C pz 97 -3.613808 4 C s Vector 98 Occ=0.000000D+00 E= 2.091507D-01 MO Center= -8.2D-01, 2.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.595992 4 C s 43 -13.417624 2 C s 188 -12.224299 7 C s 189 5.127811 7 C px 102 5.093843 4 C px 468 4.534184 17 H s 39 -4.251473 2 C s 362 -3.351737 13 C s 467 3.353465 17 H s 184 -2.819295 7 C s Vector 99 Occ=0.000000D+00 E= 2.168304D-01 MO Center= 8.1D-01, -3.0D-01, 5.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.733890 10 C s 362 -20.010858 13 C s 188 -19.491085 7 C s 43 13.371177 2 C s 101 -6.021633 4 C s 103 -5.622203 4 C py 276 -5.415836 10 C px 365 4.331129 13 C pz 278 4.287869 10 C pz 277 -3.754327 10 C py Vector 100 Occ=0.000000D+00 E= 2.213514D-01 MO Center= -5.1D-01, 5.1D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.319517 4 C s 188 -5.740975 7 C s 275 3.160905 10 C s 271 -2.667837 10 C s 102 2.380508 4 C px 189 2.367637 7 C px 362 -1.874876 13 C s 43 -1.672687 2 C s 159 -1.589347 6 F s 358 1.537017 13 C s Vector 101 Occ=0.000000D+00 E= 2.310499D-01 MO Center= 5.2D-01, -1.5D-01, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.308119 7 C s 275 -24.605686 10 C s 101 -23.286594 4 C s 43 10.473221 2 C s 191 6.078297 7 C pz 278 4.389705 10 C pz 190 3.830747 7 C py 102 -3.260102 4 C px 362 3.115457 13 C s 271 -3.084701 10 C s Vector 102 Occ=0.000000D+00 E= 2.338379D-01 MO Center= -2.8D-01, 1.2D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.596316 4 C s 43 -13.432514 2 C s 188 -11.832196 7 C s 189 5.234680 7 C px 102 3.999319 4 C px 45 3.255198 2 C py 358 3.082811 13 C s 275 -2.645205 10 C s 449 -2.290458 16 F s 103 2.278075 4 C py Vector 103 Occ=0.000000D+00 E= 2.391405D-01 MO Center= -3.8D-01, -3.3D-02, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.084522 7 C s 275 11.111024 10 C s 101 -8.988895 4 C s 362 -8.772611 13 C s 97 -6.513975 4 C s 189 -5.560037 7 C px 39 5.114997 2 C s 43 -4.814298 2 C s 102 -3.515848 4 C px 365 2.418586 13 C pz Vector 104 Occ=0.000000D+00 E= 2.456161D-01 MO Center= 3.4D-01, -7.8D-02, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.068622 10 C s 362 -13.191293 13 C s 358 8.808592 13 C s 188 8.366008 7 C s 43 -4.508330 2 C s 365 3.937744 13 C pz 278 3.451835 10 C pz 276 -3.200118 10 C px 449 -2.796928 16 F s 420 -2.672676 15 F s Vector 105 Occ=0.000000D+00 E= 2.495803D-01 MO Center= -1.4D-01, 5.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.523754 4 C s 275 -14.303071 10 C s 43 -11.692439 2 C s 189 5.942339 7 C px 191 3.905658 7 C pz 277 3.790938 10 C py 358 -3.696674 13 C s 103 3.623999 4 C py 102 3.472547 4 C px 188 -3.455066 7 C s Vector 106 Occ=0.000000D+00 E= 2.513680D-01 MO Center= 6.8D-02, 3.7D-02, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.126974 10 C s 101 -8.955540 4 C s 43 8.855340 2 C s 188 -8.790190 7 C s 276 -2.472245 10 C px 103 -2.449468 4 C py 358 -2.450854 13 C s 97 2.372497 4 C s 278 -2.216349 10 C pz 45 -2.112144 2 C py Vector 107 Occ=0.000000D+00 E= 2.640172D-01 MO Center= -6.3D-02, -5.0D-01, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.609542 4 C s 188 -10.187546 7 C s 43 -8.881462 2 C s 358 6.337459 13 C s 184 -4.916142 7 C s 275 -3.999030 10 C s 189 3.678952 7 C px 102 3.597462 4 C px 97 -3.048582 4 C s 246 2.380826 9 F s Vector 108 Occ=0.000000D+00 E= 2.711676D-01 MO Center= 4.7D-01, -4.3D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.103126 4 C s 188 -18.026363 7 C s 43 -15.343703 2 C s 275 12.657052 10 C s 362 -8.386508 13 C s 184 6.640155 7 C s 189 4.376377 7 C px 102 4.113813 4 C px 103 3.691202 4 C py 45 3.296321 2 C py Vector 109 Occ=0.000000D+00 E= 2.740921D-01 MO Center= 6.5D-01, 6.5D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.878634 7 C s 101 -14.502759 4 C s 275 -12.962437 10 C s 43 6.915565 2 C s 271 6.748883 10 C s 362 5.111799 13 C s 276 3.215323 10 C px 39 -2.877779 2 C s 304 -2.491691 11 F s 97 -2.418815 4 C s Vector 110 Occ=0.000000D+00 E= 2.801742D-01 MO Center= -7.3D-02, -4.4D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.684888 10 C s 362 -18.300893 13 C s 101 -12.594250 4 C s 365 5.314931 13 C pz 191 -5.275331 7 C pz 188 -5.145883 7 C s 189 -5.161521 7 C px 276 -4.873513 10 C px 277 -4.237662 10 C py 358 3.862411 13 C s Vector 111 Occ=0.000000D+00 E= 2.927816D-01 MO Center= 1.8D-02, 3.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.823235 4 C s 188 -21.012038 7 C s 275 -12.797664 10 C s 189 8.531615 7 C px 39 -8.383068 2 C s 102 6.746064 4 C px 468 4.867445 17 H s 271 -4.667122 10 C s 44 4.289208 2 C px 304 3.493774 11 F s Vector 112 Occ=0.000000D+00 E= 3.031027D-01 MO Center= -4.3D-01, -3.0D-01, -4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.979245 7 C s 275 -16.665312 10 C s 101 -13.405156 4 C s 191 5.843036 7 C pz 278 4.880032 10 C pz 102 -4.464651 4 C px 276 4.096027 10 C px 362 -4.092641 13 C s 190 3.825385 7 C py 97 3.432556 4 C s Vector 113 Occ=0.000000D+00 E= 3.092423D-01 MO Center= 7.6D-02, -3.7D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.648073 7 C s 275 -17.864296 10 C s 101 14.642999 4 C s 43 -8.955412 2 C s 191 6.366484 7 C pz 97 6.003564 4 C s 278 4.688502 10 C pz 184 -4.037403 7 C s 362 -3.892361 13 C s 103 3.872443 4 C py Vector 114 Occ=0.000000D+00 E= 3.144600D-01 MO Center= 8.1D-02, -4.3D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.303845 7 C s 275 -9.797009 10 C s 191 3.405488 7 C pz 184 3.319531 7 C s 43 -2.937085 2 C s 190 2.944080 7 C py 358 -2.530030 13 C s 189 -2.398350 7 C px 276 2.252262 10 C px 246 -2.204768 9 F s Vector 115 Occ=0.000000D+00 E= 3.174837D-01 MO Center= 3.7D-01, 3.9D-01, -5.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.508225 10 C s 101 -4.853226 4 C s 276 -3.454323 10 C px 358 2.828292 13 C s 39 -2.813761 2 C s 184 2.767563 7 C s 362 -2.669594 13 C s 102 -2.320380 4 C px 104 -2.245182 4 C pz 72 1.863113 3 F s Vector 116 Occ=0.000000D+00 E= 3.211779D-01 MO Center= 7.9D-01, 2.9D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.479034 10 C s 101 -8.246676 4 C s 362 -4.338506 13 C s 188 3.983605 7 C s 276 -3.858668 10 C px 184 -3.330684 7 C s 189 -3.164337 7 C px 391 -2.633277 14 F s 271 2.335892 10 C s 333 -2.237456 12 F s Vector 117 Occ=0.000000D+00 E= 3.274325D-01 MO Center= 4.9D-01, 3.4D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.457661 13 C s 44 -2.887286 2 C px 275 -2.584269 10 C s 468 -2.154584 17 H s 39 2.129023 2 C s 184 2.061881 7 C s 97 -1.819127 4 C s 103 -1.700059 4 C py 190 1.700053 7 C py 363 -1.536069 13 C px Vector 118 Occ=0.000000D+00 E= 3.304833D-01 MO Center= 2.7D-01, -4.6D-01, 8.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.057614 4 C s 188 4.746458 7 C s 43 -3.874111 2 C s 362 -3.699217 13 C s 275 -3.588014 10 C s 278 2.944035 10 C pz 102 2.489604 4 C px 39 -1.659871 2 C s 191 1.640715 7 C pz 358 1.640300 13 C s Vector 119 Occ=0.000000D+00 E= 3.349106D-01 MO Center= 4.6D-01, 1.8D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.114458 4 C s 362 -8.440057 13 C s 278 6.525730 10 C pz 102 4.055624 4 C px 43 -3.301002 2 C s 189 3.306058 7 C px 97 3.194705 4 C s 271 -2.595857 10 C s 159 -2.379149 6 F s 190 2.193810 7 C py Vector 120 Occ=0.000000D+00 E= 3.402250D-01 MO Center= -2.1D-01, -2.6D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.493300 13 C s 275 13.690270 10 C s 188 5.845455 7 C s 101 -4.380387 4 C s 278 3.879695 10 C pz 102 -3.702375 4 C px 277 -3.202044 10 C py 365 2.865646 13 C pz 304 -2.329251 11 F s 276 -2.234946 10 C px Vector 121 Occ=0.000000D+00 E= 3.517507D-01 MO Center= -5.6D-01, -5.3D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.631394 2 C s 101 -10.614096 4 C s 275 -4.162697 10 C s 103 -3.539335 4 C py 102 3.423730 4 C px 188 3.232620 7 C s 39 2.676157 2 C s 45 -2.533219 2 C py 104 2.119505 4 C pz 276 1.854895 10 C px Vector 122 Occ=0.000000D+00 E= 3.545563D-01 MO Center= -1.9D-01, 4.5D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.542407 13 C s 97 3.328724 4 C s 44 -2.560933 2 C px 14 2.535191 1 F s 278 -2.317701 10 C pz 468 -2.223883 17 H s 104 -1.986276 4 C pz 43 -1.718706 2 C s 191 1.636770 7 C pz 102 -1.461942 4 C px Vector 123 Occ=0.000000D+00 E= 3.557956D-01 MO Center= -3.2D-01, 7.9D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.997546 2 C s 101 -3.385059 4 C s 271 3.058035 10 C s 102 -2.886075 4 C px 72 -2.064453 3 F s 217 1.873535 8 F s 190 1.776423 7 C py 191 -1.731758 7 C pz 449 1.605415 16 F s 275 -1.546340 10 C s Vector 124 Occ=0.000000D+00 E= 3.617400D-01 MO Center= 3.3D-02, -4.2D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.413228 7 C pz 189 4.381072 7 C px 43 3.811792 2 C s 101 -3.151792 4 C s 104 -2.435678 4 C pz 130 2.251874 5 F s 103 -2.058127 4 C py 333 -2.053280 12 F s 276 -1.736813 10 C px 362 -1.723694 13 C s Vector 125 Occ=0.000000D+00 E= 3.672301D-01 MO Center= -1.4D-02, -5.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.366026 10 C s 101 6.525366 4 C s 188 -6.428987 7 C s 43 -3.918244 2 C s 190 -3.745498 7 C py 102 -3.665152 4 C px 362 -3.613119 13 C s 278 3.516960 10 C pz 103 2.865946 4 C py 39 2.669765 2 C s Vector 126 Occ=0.000000D+00 E= 3.723274D-01 MO Center= -5.5D-02, 7.5D-02, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.673835 2 C s 101 -10.585748 4 C s 103 -4.974784 4 C py 277 -4.534588 10 C py 39 4.490647 2 C s 97 -4.504115 4 C s 278 -3.752789 10 C pz 364 2.993024 13 C py 275 2.568942 10 C s 190 2.397266 7 C py Vector 127 Occ=0.000000D+00 E= 3.742471D-01 MO Center= -9.4D-01, 6.6D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.409649 13 C s 43 -8.071350 2 C s 275 -5.089692 10 C s 468 4.158479 17 H s 97 -3.790363 4 C s 184 2.655692 7 C s 358 -2.617445 13 C s 365 -2.519493 13 C pz 190 2.447980 7 C py 217 -2.222776 8 F s Vector 128 Occ=0.000000D+00 E= 3.839347D-01 MO Center= -1.1D-01, 1.4D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.392663 10 C s 362 -7.209771 13 C s 104 5.892910 4 C pz 276 -5.807338 10 C px 43 -5.430893 2 C s 101 4.468184 4 C s 184 -4.375256 7 C s 188 -4.083812 7 C s 191 -3.834131 7 C pz 271 2.833818 10 C s Vector 129 Occ=0.000000D+00 E= 3.879413D-01 MO Center= 3.3D-02, 2.0D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.102760 2 C s 189 6.254617 7 C px 101 -6.221204 4 C s 362 -5.376931 13 C s 278 4.908485 10 C pz 103 -4.557158 4 C py 104 -4.124372 4 C pz 39 4.029633 2 C s 190 3.142488 7 C py 188 2.816976 7 C s Vector 130 Occ=0.000000D+00 E= 3.931450D-01 MO Center= -4.8D-01, 4.5D-01, -7.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.608780 4 C s 43 -18.754499 2 C s 275 -8.432530 10 C s 362 -4.285636 13 C s 271 3.938288 10 C s 189 3.740785 7 C px 420 3.495211 15 F s 358 -3.432960 13 C s 39 3.199921 2 C s 102 3.184467 4 C px Vector 131 Occ=0.000000D+00 E= 4.052356D-01 MO Center= 1.2D-01, -4.3D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.530680 7 C s 43 -17.434219 2 C s 362 -11.182452 13 C s 189 -9.404853 7 C px 103 7.586633 4 C py 101 -7.440410 4 C s 102 -7.156595 4 C px 191 4.467525 7 C pz 365 3.503822 13 C pz 45 3.355764 2 C py Vector 132 Occ=0.000000D+00 E= 4.078508D-01 MO Center= 3.4D-02, -2.2D-02, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.828757 7 C s 275 -22.582968 10 C s 278 12.128604 10 C pz 189 9.943982 7 C px 190 8.504352 7 C py 191 6.497191 7 C pz 362 -4.610683 13 C s 103 -4.473761 4 C py 101 4.215809 4 C s 104 -3.679223 4 C pz Vector 133 Occ=0.000000D+00 E= 4.141487D-01 MO Center= -4.7D-04, 2.2D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.117618 7 C s 275 -31.905420 10 C s 101 -19.258019 4 C s 43 15.470853 2 C s 362 12.481565 13 C s 191 7.570251 7 C pz 276 4.378293 10 C px 72 -3.750269 3 F s 277 3.272967 10 C py 45 -3.230587 2 C py Vector 134 Occ=0.000000D+00 E= 4.172966D-01 MO Center= 1.9D-01, 1.2D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.641809 4 C s 188 -36.798699 7 C s 43 -17.623474 2 C s 362 11.814217 13 C s 275 -9.651730 10 C s 189 9.184899 7 C px 102 7.354675 4 C px 103 6.317524 4 C py 278 -6.292651 10 C pz 190 -5.103081 7 C py Vector 135 Occ=0.000000D+00 E= 4.229950D-01 MO Center= 3.2D-01, -4.1D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.308236 7 C s 101 -22.537963 4 C s 275 -11.600571 10 C s 43 8.947905 2 C s 271 6.524749 10 C s 190 5.606409 7 C py 103 -4.656250 4 C py 304 -4.028017 11 F s 184 -3.747883 7 C s 189 -3.354902 7 C px Vector 136 Occ=0.000000D+00 E= 4.291677D-01 MO Center= 3.7D-01, -1.6D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.134482 7 C s 101 -21.393893 4 C s 275 -20.861944 10 C s 276 5.501001 10 C px 43 5.166385 2 C s 278 5.061038 10 C pz 102 -4.683998 4 C px 358 -4.397637 13 C s 449 4.248539 16 F s 97 4.128856 4 C s Vector 137 Occ=0.000000D+00 E= 4.419991D-01 MO Center= 3.1D-01, -1.3D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.878979 10 C s 188 -45.332796 7 C s 362 -32.075028 13 C s 43 18.486562 2 C s 102 9.853524 4 C px 103 -9.126241 4 C py 276 -8.931728 10 C px 189 7.248133 7 C px 365 7.062706 13 C pz 278 5.989586 10 C pz Vector 138 Occ=0.000000D+00 E= 4.427759D-01 MO Center= -3.9D-01, -5.8D-01, -7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.073200 4 C s 188 -29.674912 7 C s 362 -14.418994 13 C s 189 9.085079 7 C px 102 8.602074 4 C px 275 8.203604 10 C s 184 6.461628 7 C s 97 -6.032411 4 C s 278 5.050676 10 C pz 365 3.891982 13 C pz Vector 139 Occ=0.000000D+00 E= 4.526479D-01 MO Center= 2.6D-01, 8.9D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.539349 10 C s 188 -27.552120 7 C s 362 -23.247595 13 C s 43 11.530781 2 C s 101 -10.767238 4 C s 191 -7.798994 7 C pz 276 -6.273222 10 C px 365 5.227333 13 C pz 277 -5.072517 10 C py 103 -4.061816 4 C py Vector 140 Occ=0.000000D+00 E= 4.614710D-01 MO Center= 3.9D-01, 3.0D-02, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 57.501720 10 C s 188 -37.734468 7 C s 43 -16.411776 2 C s 191 -12.173071 7 C pz 189 -10.079216 7 C px 101 8.705034 4 C s 278 -8.611028 10 C pz 276 -8.359212 10 C px 362 -6.595386 13 C s 277 -5.958054 10 C py Vector 141 Occ=0.000000D+00 E= 4.671169D-01 MO Center= -1.9D-02, -1.1D-02, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 29.322324 10 C s 101 22.134066 4 C s 362 -17.236393 13 C s 188 -16.425520 7 C s 184 -9.961512 7 C s 43 -8.950864 2 C s 276 -4.872841 10 C px 102 4.373211 4 C px 358 4.173996 13 C s 39 4.058637 2 C s Vector 142 Occ=0.000000D+00 E= 4.796630D-01 MO Center= -2.1D-01, -1.6D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.304911 7 C s 101 -21.184796 4 C s 275 11.145956 10 C s 97 -10.669062 4 C s 184 10.213347 7 C s 362 -6.940711 13 C s 102 -6.744451 4 C px 246 -6.413797 9 F s 189 -6.039109 7 C px 159 4.913908 6 F s Vector 143 Occ=0.000000D+00 E= 4.890614D-01 MO Center= 5.9D-01, -1.8D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -25.945279 7 C s 101 25.486601 4 C s 362 24.737793 13 C s 275 -20.474083 10 C s 43 -9.864953 2 C s 278 -9.703085 10 C pz 184 -7.726946 7 C s 97 6.274727 4 C s 190 -6.222914 7 C py 217 5.793341 8 F s Vector 144 Occ=0.000000D+00 E= 5.000862D-01 MO Center= -3.6D-01, 2.2D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.466851 4 C s 43 -34.638490 2 C s 362 -15.452251 13 C s 275 13.265391 10 C s 103 9.650620 4 C py 184 -9.277795 7 C s 39 -8.782785 2 C s 45 6.876424 2 C py 271 -5.214022 10 C s 130 -4.868198 5 F s Vector 145 Occ=0.000000D+00 E= 5.064224D-01 MO Center= -3.5D-01, 3.1D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.355693 10 C s 101 24.240091 4 C s 188 -21.858119 7 C s 362 -15.352522 13 C s 43 -10.945042 2 C s 97 9.343842 4 C s 333 -6.895800 12 F s 130 -6.366748 5 F s 276 -6.036628 10 C px 277 -4.518864 10 C py Vector 146 Occ=0.000000D+00 E= 5.220024D-01 MO Center= 3.5D-01, -8.4D-02, 8.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 46.466048 7 C s 362 -19.348914 13 C s 271 -15.436082 10 C s 101 -14.704586 4 C s 278 6.833712 10 C pz 217 -6.736811 8 F s 189 -6.410361 7 C px 275 6.133416 10 C s 190 5.983503 7 C py 97 -5.877849 4 C s Vector 147 Occ=0.000000D+00 E= 5.281541D-01 MO Center= 9.2D-02, -8.3D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.669831 4 C s 271 16.482701 10 C s 43 -10.066111 2 C s 184 -9.942130 7 C s 275 -7.567921 10 C s 188 -7.472247 7 C s 39 -6.968728 2 C s 358 -5.240939 13 C s 103 5.093798 4 C py 333 -4.605433 12 F s Vector 148 Occ=0.000000D+00 E= 5.503019D-01 MO Center= -1.1D+00, 2.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.805660 4 C s 43 -33.212862 2 C s 275 -17.680495 10 C s 358 12.616966 13 C s 39 -9.987371 2 C s 103 9.191130 4 C py 45 6.315225 2 C py 184 6.124400 7 C s 188 -6.122546 7 C s 189 5.987105 7 C px Vector 149 Occ=0.000000D+00 E= 5.630970D-01 MO Center= -7.9D-01, 5.7D-01, -4.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.124105 7 C s 358 -10.578701 13 C s 101 8.194183 4 C s 97 7.584939 4 C s 274 6.378858 10 C pz 43 -5.218065 2 C s 39 -4.169884 2 C s 42 3.896243 2 C pz 14 -3.332002 1 F s 271 3.238798 10 C s Vector 150 Occ=0.000000D+00 E= 5.692662D-01 MO Center= -6.5D-01, 4.5D-01, -2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.458775 10 C s 188 -11.441058 7 C s 362 -9.752013 13 C s 358 -9.009380 13 C s 39 4.543944 2 C s 97 4.320850 4 C s 449 4.278609 16 F s 184 -3.925125 7 C s 101 3.496089 4 C s 40 3.347296 2 C px Vector 151 Occ=0.000000D+00 E= 5.894605D-01 MO Center= -1.2D+00, 1.4D-01, -7.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.591597 4 C s 43 -12.994565 2 C s 39 8.220912 2 C s 97 -6.694688 4 C s 358 -5.049665 13 C s 188 -4.633827 7 C s 98 3.941060 4 C px 184 -3.700539 7 C s 275 -3.516683 10 C s 102 3.464562 4 C px Vector 152 Occ=0.000000D+00 E= 6.125100D-01 MO Center= -9.7D-01, 6.3D-01, -7.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.426363 7 C s 184 -15.681850 7 C s 362 -10.313729 13 C s 275 8.404297 10 C s 39 -8.029955 2 C s 43 -6.721702 2 C s 101 -5.853318 4 C s 98 5.775528 4 C px 41 -5.063564 2 C py 72 4.532982 3 F s Vector 153 Occ=0.000000D+00 E= 6.282596D-01 MO Center= 7.9D-02, -3.0D-01, 4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.759786 4 C s 271 -14.268376 10 C s 275 -12.372189 10 C s 358 -10.034748 13 C s 43 8.313179 2 C s 39 5.684787 2 C s 391 4.784211 14 F s 189 4.394432 7 C px 361 -4.329817 13 C pz 273 4.295593 10 C py Vector 154 Occ=0.000000D+00 E= 6.314557D-01 MO Center= -5.3D-01, 4.1D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -15.803131 7 C s 97 15.635382 4 C s 184 -13.721671 7 C s 271 11.794508 10 C s 275 11.563614 10 C s 101 8.412404 4 C s 449 -4.635581 16 F s 14 -4.445800 1 F s 93 -3.981792 4 C s 362 -3.393756 13 C s Vector 155 Occ=0.000000D+00 E= 6.414893D-01 MO Center= 3.3D-01, -5.2D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.620796 13 C s 39 8.311794 2 C s 101 -7.247155 4 C s 275 6.692746 10 C s 354 -5.706031 13 C s 420 -5.221122 15 F s 97 4.898760 4 C s 43 4.016219 2 C s 99 -3.982060 4 C py 449 -3.462711 16 F s Vector 156 Occ=0.000000D+00 E= 6.494556D-01 MO Center= 4.3D-01, 1.7D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.509299 13 C s 97 10.905127 4 C s 101 -10.732141 4 C s 184 -9.536094 7 C s 275 9.467902 10 C s 271 -6.969818 10 C s 274 -6.637675 10 C pz 362 -5.761941 13 C s 185 -5.701543 7 C px 188 5.207517 7 C s Vector 157 Occ=0.000000D+00 E= 6.569683D-01 MO Center= 2.8D-02, -3.7D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.503835 7 C s 188 7.128497 7 C s 189 -4.232919 7 C px 275 4.024374 10 C s 130 -3.898673 5 F s 72 3.721957 3 F s 362 -3.734615 13 C s 358 3.682368 13 C s 246 -3.567277 9 F s 180 -3.531459 7 C s Vector 158 Occ=0.000000D+00 E= 6.718164D-01 MO Center= 2.8D-01, -2.7D-01, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.947087 7 C s 188 -13.667097 7 C s 275 12.982456 10 C s 101 12.444999 4 C s 358 10.044282 13 C s 271 -9.682217 10 C s 39 -8.190476 2 C s 43 -7.800284 2 C s 362 -6.148760 13 C s 246 -5.745305 9 F s Vector 159 Occ=0.000000D+00 E= 6.763831D-01 MO Center= -2.7D-01, 4.5D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.520810 10 C s 39 13.663721 2 C s 97 -9.795169 4 C s 101 -8.276989 4 C s 14 -5.896440 1 F s 275 5.075250 10 C s 159 4.725261 6 F s 43 4.460950 2 C s 267 -4.474828 10 C s 304 -4.237495 11 F s Vector 160 Occ=0.000000D+00 E= 6.879604D-01 MO Center= -2.2D-01, 3.8D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.769822 2 C s 101 15.854058 4 C s 275 15.493697 10 C s 358 14.926856 13 C s 184 10.290727 7 C s 362 -8.993724 13 C s 271 -8.536566 10 C s 97 -8.290298 4 C s 43 -7.543426 2 C s 72 -6.642968 3 F s Vector 161 Occ=0.000000D+00 E= 6.971778D-01 MO Center= 2.3D-01, -2.7D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.878120 7 C s 97 21.518014 4 C s 271 20.916666 10 C s 184 -11.423638 7 C s 362 -9.372326 13 C s 358 -8.565196 13 C s 304 -8.449089 11 F s 101 -8.026884 4 C s 333 -7.942646 12 F s 39 -6.821696 2 C s Vector 162 Occ=0.000000D+00 E= 7.124601D-01 MO Center= -1.6D-01, 1.2D-01, 1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.620518 4 C s 358 -18.453088 13 C s 275 -12.095883 10 C s 43 -11.319760 2 C s 271 10.157940 10 C s 97 6.091188 4 C s 159 -5.759276 6 F s 420 5.537478 15 F s 103 4.905847 4 C py 354 4.369076 13 C s Vector 163 Occ=0.000000D+00 E= 7.294999D-01 MO Center= 2.5D-01, -1.2D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.026429 10 C s 97 15.330547 4 C s 271 -14.733894 10 C s 362 -9.501340 13 C s 188 -7.768639 7 C s 39 -7.307039 2 C s 333 5.947210 12 F s 184 4.294613 7 C s 217 -4.224252 8 F s 130 -4.086872 5 F s Vector 164 Occ=0.000000D+00 E= 7.528431D-01 MO Center= 4.0D-01, -1.6D-01, 6.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.942100 7 C s 275 -21.161645 10 C s 101 -13.154998 4 C s 39 12.613098 2 C s 184 -7.863449 7 C s 43 7.817576 2 C s 271 -5.951161 10 C s 360 5.536570 13 C py 391 5.044360 14 F s 97 4.657534 4 C s Vector 165 Occ=0.000000D+00 E= 7.690838D-01 MO Center= -2.0D-01, -1.7D-01, 2.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.189886 7 C s 39 -16.136469 2 C s 101 15.303068 4 C s 275 12.632557 10 C s 188 -12.468838 7 C s 358 -12.167955 13 C s 43 -7.787033 2 C s 217 -5.464035 8 F s 180 -5.398529 7 C s 362 -5.103306 13 C s Vector 166 Occ=0.000000D+00 E= 7.856891D-01 MO Center= -9.9D-01, 6.1D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.290358 13 C s 39 -11.641008 2 C s 275 -11.444989 10 C s 188 10.459773 7 C s 271 -9.044414 10 C s 184 6.889886 7 C s 14 6.152495 1 F s 97 6.008143 4 C s 362 5.780082 13 C s 101 -5.093945 4 C s Vector 167 Occ=0.000000D+00 E= 7.992636D-01 MO Center= -2.5D-01, 1.4D-01, -1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.570906 4 C s 271 -23.007830 10 C s 39 -20.133884 2 C s 358 19.381635 13 C s 275 7.036204 10 C s 93 -5.719316 4 C s 267 5.010758 10 C s 99 4.843642 4 C py 184 -4.568938 7 C s 185 4.289007 7 C px Vector 168 Occ=0.000000D+00 E= 8.088632D-01 MO Center= 5.7D-01, 1.1D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.610268 2 C s 275 5.574174 10 C s 271 5.120499 10 C s 362 -4.511311 13 C s 14 -4.355353 1 F s 35 -3.904993 2 C s 186 -3.863827 7 C py 449 3.573227 16 F s 359 3.081317 13 C px 217 -2.823409 8 F s Vector 169 Occ=0.000000D+00 E= 8.233277D-01 MO Center= -1.2D-01, -4.4D-01, 1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.558221 7 C s 271 -15.751737 10 C s 97 -11.028760 4 C s 101 -10.085743 4 C s 43 8.866083 2 C s 180 -5.722925 7 C s 187 5.503307 7 C pz 159 4.732425 6 F s 449 4.636595 16 F s 274 4.480294 10 C pz Vector 170 Occ=0.000000D+00 E= 8.892401D-01 MO Center= -3.2D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.011225 4 C s 275 -6.051942 10 C s 188 -4.388115 7 C s 130 -3.725233 5 F s 185 -3.673651 7 C px 189 3.326980 7 C px 333 3.027501 12 F s 102 2.986253 4 C px 100 2.916765 4 C pz 273 -2.818420 10 C py Vector 171 Occ=0.000000D+00 E= 9.140496D-01 MO Center= -2.9D-01, 1.3D-01, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.460887 10 C s 97 -10.977749 4 C s 186 -7.681372 7 C py 39 5.746128 2 C s 358 -5.755214 13 C s 100 -5.704174 4 C pz 246 4.908674 9 F s 273 4.616657 10 C py 130 4.469812 5 F s 217 -4.120461 8 F s Vector 172 Occ=0.000000D+00 E= 9.724294D-01 MO Center= -6.7D-01, 3.5D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.272161 2 C s 271 7.538130 10 C s 40 4.777582 2 C px 275 4.732306 10 C s 101 3.952447 4 C s 333 -3.733522 12 F s 362 -3.517449 13 C s 98 -3.488510 4 C px 273 3.177476 10 C py 184 -3.050433 7 C s Vector 173 Occ=0.000000D+00 E= 9.824349D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.639481 10 C s 188 6.327934 7 C s 358 -6.037573 13 C s 271 4.644392 10 C s 362 4.190729 13 C s 100 -3.150183 4 C pz 304 -3.009339 11 F s 187 2.743556 7 C pz 101 -2.319494 4 C s 97 -2.293711 4 C s Vector 174 Occ=0.000000D+00 E= 9.967404D-01 MO Center= -7.7D-01, 2.8D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.844719 10 C s 362 -4.841280 13 C s 101 4.485183 4 C s 188 -4.426049 7 C s 100 3.876976 4 C pz 159 3.667907 6 F s 186 -3.532524 7 C py 97 2.496963 4 C s 99 2.138581 4 C py 42 -2.122244 2 C pz Vector 175 Occ=0.000000D+00 E= 1.025816D+00 MO Center= -1.4D-01, -4.1D-02, 4.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.932348 4 C s 39 8.811932 2 C s 358 -8.111851 13 C s 362 -5.909564 13 C s 275 5.129942 10 C s 271 5.048702 10 C s 188 4.278366 7 C s 184 4.015309 7 C s 272 -3.961724 10 C px 99 -3.898496 4 C py Vector 176 Occ=0.000000D+00 E= 1.029158D+00 MO Center= -1.4D-01, 2.0D-01, 9.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.026688 7 C s 101 -6.212265 4 C s 184 6.171117 7 C s 272 5.225981 10 C px 362 -4.223317 13 C s 185 -3.743982 7 C px 189 -3.241532 7 C px 304 -2.865785 11 F s 98 -2.589763 4 C px 42 2.560471 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059532D+00 MO Center= 2.9D-02, -1.9D-02, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.175767 2 C s 101 -6.216907 4 C s 185 -4.642038 7 C px 360 3.937711 13 C py 186 -3.748188 7 C py 246 3.532518 9 F s 97 -3.469886 4 C s 274 -3.417852 10 C pz 420 -3.373051 15 F s 98 -2.893447 4 C px Vector 178 Occ=0.000000D+00 E= 1.079268D+00 MO Center= -8.0D-01, 3.8D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.098239 4 C s 188 -11.283528 7 C s 184 -7.056208 7 C s 97 5.147626 4 C s 43 -4.589569 2 C s 100 4.476742 4 C pz 39 -4.117342 2 C s 273 3.945231 10 C py 42 -3.244882 2 C pz 362 3.231613 13 C s Vector 179 Occ=0.000000D+00 E= 1.111327D+00 MO Center= -5.3D-01, 1.1D-01, -7.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.879302 7 C s 271 -8.117482 10 C s 275 -6.413036 10 C s 358 4.739814 13 C s 188 4.682685 7 C s 359 -3.762398 13 C px 449 -3.750772 16 F s 272 3.676613 10 C px 100 3.308072 4 C pz 97 -3.070514 4 C s Vector 180 Occ=0.000000D+00 E= 1.135044D+00 MO Center= 3.3D-02, 6.9D-02, 5.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.915835 4 C s 275 -8.863119 10 C s 97 8.394716 4 C s 271 -6.918975 10 C s 43 -5.701479 2 C s 39 -5.455446 2 C s 186 -4.615314 7 C py 99 4.200540 4 C py 217 -3.520778 8 F s 41 3.254802 2 C py Vector 181 Occ=0.000000D+00 E= 1.146958D+00 MO Center= -5.3D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.125610 7 C pz 275 -3.490348 10 C s 42 -3.314939 2 C pz 246 2.876268 9 F s 72 -2.794185 3 F s 360 -2.727583 13 C py 362 2.574083 13 C s 43 2.158841 2 C s 449 2.168950 16 F s 39 2.123868 2 C s Vector 182 Occ=0.000000D+00 E= 1.178629D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.684591 7 C s 271 -8.437580 10 C s 358 4.989909 13 C s 184 3.512699 7 C s 272 3.506083 10 C px 14 3.481356 1 F s 361 -3.294756 13 C pz 275 -3.118552 10 C s 42 -2.623733 2 C pz 101 -2.441984 4 C s Vector 183 Occ=0.000000D+00 E= 1.190327D+00 MO Center= -5.1D-01, 3.0D-01, -2.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.915802 4 C s 271 9.611102 10 C s 188 -9.058790 7 C s 184 -7.179026 7 C s 358 -5.506593 13 C s 361 4.202257 13 C pz 43 -4.005255 2 C s 42 -3.761719 2 C pz 275 3.584157 10 C s 97 3.523387 4 C s Vector 184 Occ=0.000000D+00 E= 1.205390D+00 MO Center= -3.4D-01, 1.4D-01, -3.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.457290 7 C s 271 -5.724157 10 C s 97 -4.275683 4 C s 188 4.091937 7 C s 39 3.779359 2 C s 358 3.429546 13 C s 41 -3.222420 2 C py 187 3.041079 7 C pz 43 -2.183862 2 C s 99 -2.094568 4 C py Vector 185 Occ=0.000000D+00 E= 1.218208D+00 MO Center= -6.0D-01, 3.4D-01, -1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.499666 2 C py 271 -4.946945 10 C s 39 -4.452291 2 C s 98 -4.175137 4 C px 184 3.392358 7 C s 99 2.480972 4 C py 10 -2.352920 1 F s 359 2.298900 13 C px 186 2.282317 7 C py 275 2.083815 10 C s Vector 186 Occ=0.000000D+00 E= 1.244687D+00 MO Center= -5.0D-02, -1.2D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.943185 13 C s 271 -6.144621 10 C s 39 5.835825 2 C s 361 -5.262585 13 C pz 274 -4.370091 10 C pz 43 3.834255 2 C s 184 3.593630 7 C s 101 -3.103929 4 C s 99 -2.912373 4 C py 372 -2.636632 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256330D+00 MO Center= 2.6D-01, 9.1D-02, 2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.581584 13 C s 39 3.063941 2 C s 98 3.078005 4 C px 449 -2.769236 16 F s 275 2.202909 10 C s 101 -2.154587 4 C s 180 -2.147667 7 C s 359 -2.113870 13 C px 185 1.961959 7 C px 271 -1.931396 10 C s Vector 188 Occ=0.000000D+00 E= 1.259843D+00 MO Center= 3.5D-03, 8.6D-02, 1.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.772147 4 C s 188 4.678357 7 C s 184 -3.921969 7 C s 101 -3.333684 4 C s 14 3.021971 1 F s 39 -3.028139 2 C s 333 -2.947476 12 F s 273 2.756428 10 C py 391 2.506511 14 F s 42 -2.276650 2 C pz Vector 189 Occ=0.000000D+00 E= 1.264610D+00 MO Center= 1.6D-01, 2.3D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.416906 7 C s 271 -12.905938 10 C s 97 -8.902194 4 C s 101 4.947561 4 C s 267 4.720787 10 C s 180 -3.927545 7 C s 288 3.598525 10 C dyy 43 -3.167810 2 C s 285 3.157728 10 C dxx 290 3.110227 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286247D+00 MO Center= -1.1D-01, -1.6D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.614079 7 C s 14 -3.132547 1 F s 43 -3.135272 2 C s 97 -2.866441 4 C s 188 2.766057 7 C s 39 2.691345 2 C s 159 2.254339 6 F s 242 2.247760 9 F s 304 2.191273 11 F s 72 2.131869 3 F s Vector 191 Occ=0.000000D+00 E= 1.295460D+00 MO Center= 7.7D-02, -1.1D-01, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.987883 10 C s 101 4.591873 4 C s 97 -4.246673 4 C s 188 -3.559785 7 C s 362 -3.499728 13 C s 72 -2.620559 3 F s 272 -2.364977 10 C px 304 2.194812 11 F s 159 -2.103710 6 F s 100 -2.074529 4 C pz Vector 192 Occ=0.000000D+00 E= 1.299583D+00 MO Center= 6.1D-01, 1.1D-01, 6.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.852558 10 C s 43 -6.254087 2 C s 101 5.775895 4 C s 362 -5.376511 13 C s 420 3.148404 15 F s 184 -2.506441 7 C s 103 2.337116 4 C py 186 -2.238015 7 C py 97 -2.194597 4 C s 188 -2.177482 7 C s Vector 193 Occ=0.000000D+00 E= 1.310416D+00 MO Center= 1.5D-01, -3.0D-01, 5.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.957975 4 C s 271 2.740115 10 C s 184 -2.710252 7 C s 97 2.539270 4 C s 391 2.548137 14 F s 43 -2.204611 2 C s 449 -2.205418 16 F s 72 2.172546 3 F s 98 -1.891821 4 C px 185 -1.755883 7 C px Vector 194 Occ=0.000000D+00 E= 1.315190D+00 MO Center= 2.7D-01, -6.6D-01, 7.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.115350 10 C s 362 -7.664982 13 C s 43 -4.048929 2 C s 358 3.973191 13 C s 101 3.069383 4 C s 246 -2.997869 9 F s 271 -2.877325 10 C s 184 -2.401506 7 C s 203 2.202637 7 C dzz 185 2.122505 7 C px Vector 195 Occ=0.000000D+00 E= 1.320297D+00 MO Center= -2.4D-01, 4.5D-01, 1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.642047 10 C s 188 -4.810463 7 C s 358 -3.908775 13 C s 97 -3.710729 4 C s 329 -3.559034 12 F s 43 3.342016 2 C s 362 3.275901 13 C s 274 2.586417 10 C pz 101 -2.464147 4 C s 184 2.193516 7 C s Vector 196 Occ=0.000000D+00 E= 1.323608D+00 MO Center= -2.1D-01, -1.6D-01, -5.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.567712 7 C s 188 -4.297850 7 C s 98 -4.073339 4 C px 185 -3.824802 7 C px 217 2.855966 8 F s 271 2.435779 10 C s 362 2.400276 13 C s 68 -2.225718 3 F s 39 -2.207696 2 C s 420 1.900937 15 F s Vector 197 Occ=0.000000D+00 E= 1.333584D+00 MO Center= 2.1D-01, 1.1D-01, 2.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.084204 2 C s 101 -8.683977 4 C s 188 -5.039742 7 C s 39 -4.601987 2 C s 184 4.502494 7 C s 275 3.156707 10 C s 159 2.903154 6 F s 97 -2.693249 4 C s 271 -2.499245 10 C s 103 -2.408000 4 C py Vector 198 Occ=0.000000D+00 E= 1.341169D+00 MO Center= 3.1D-02, 5.1D-02, 1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -9.485341 7 C s 101 -9.432110 4 C s 97 8.697294 4 C s 358 5.800343 13 C s 188 5.060353 7 C s 43 4.204726 2 C s 93 -2.598499 4 C s 39 -2.335277 2 C s 449 -2.325521 16 F s 98 2.306323 4 C px Vector 199 Occ=0.000000D+00 E= 1.344024D+00 MO Center= -6.7D-02, 5.8D-02, 3.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.061315 13 C s 188 -6.937135 7 C s 101 6.720694 4 C s 97 6.657470 4 C s 39 -5.498805 2 C s 43 -5.273999 2 C s 271 -4.834904 10 C s 275 -4.002187 10 C s 278 -3.689698 10 C pz 449 -3.457591 16 F s Vector 200 Occ=0.000000D+00 E= 1.350615D+00 MO Center= -5.8D-01, -5.3D-02, -4.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.487762 10 C s 275 -6.469667 10 C s 101 5.778461 4 C s 97 -3.765066 4 C s 43 -2.484467 2 C s 267 -2.476309 10 C s 188 2.309091 7 C s 242 2.116357 9 F s 288 -2.040488 10 C dyy 159 -2.015164 6 F s Vector 201 Occ=0.000000D+00 E= 1.355776D+00 MO Center= 1.4D-01, 7.8D-02, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.575280 7 C s 184 -7.533359 7 C s 275 -5.876479 10 C s 271 5.338218 10 C s 97 3.579983 4 C s 362 -3.438452 13 C s 274 -3.289245 10 C pz 278 2.929093 10 C pz 187 -2.881167 7 C pz 43 -2.505739 2 C s Vector 202 Occ=0.000000D+00 E= 1.360114D+00 MO Center= -8.7D-02, -4.2D-01, 4.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.492045 7 C s 362 -4.817289 13 C s 39 4.176596 2 C s 213 3.401550 8 F s 217 -3.235691 8 F s 191 2.799710 7 C pz 271 2.639300 10 C s 101 -2.526745 4 C s 358 2.152663 13 C s 445 -2.159505 16 F s Vector 203 Occ=0.000000D+00 E= 1.364681D+00 MO Center= 4.0D-02, 1.1D-01, 3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.144258 2 C s 101 -10.957042 4 C s 362 -10.256726 13 C s 275 10.111348 10 C s 103 -4.545751 4 C py 278 3.423654 10 C pz 391 2.912053 14 F s 45 -2.797562 2 C py 387 -2.718473 14 F s 188 -2.610844 7 C s Vector 204 Occ=0.000000D+00 E= 1.373456D+00 MO Center= -1.5D-01, 1.0D-01, -1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.928336 4 C s 275 11.669690 10 C s 188 -10.814515 7 C s 43 -7.485141 2 C s 362 -7.253875 13 C s 97 -4.831186 4 C s 271 -3.970687 10 C s 184 3.699595 7 C s 126 -2.760189 5 F s 10 2.618768 1 F s Vector 205 Occ=0.000000D+00 E= 1.379545D+00 MO Center= 4.5D-01, -7.4D-02, 4.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.528928 10 C s 101 -11.019920 4 C s 189 -5.184840 7 C px 97 3.582634 4 C s 191 -3.287160 7 C pz 271 -3.276581 10 C s 188 -3.229381 7 C s 102 -3.023067 4 C px 278 -2.925456 10 C pz 276 -2.701032 10 C px Vector 206 Occ=0.000000D+00 E= 1.384497D+00 MO Center= 4.3D-01, -2.3D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.334875 10 C s 43 6.054385 2 C s 362 -5.625808 13 C s 188 -4.865410 7 C s 101 -3.978303 4 C s 358 -3.882873 13 C s 300 3.299162 11 F s 387 2.348456 14 F s 272 -2.198628 10 C px 42 2.062524 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387554D+00 MO Center= 5.7D-02, 3.1D-01, 6.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.814046 4 C s 188 -4.382492 7 C s 184 4.332867 7 C s 362 -4.173195 13 C s 358 3.143489 13 C s 43 -2.940859 2 C s 189 2.688826 7 C px 97 2.621678 4 C s 126 2.215373 5 F s 242 -2.226352 9 F s Vector 208 Occ=0.000000D+00 E= 1.391661D+00 MO Center= -3.3D-02, 4.2D-01, -4.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.087012 7 C s 275 -15.157604 10 C s 101 -7.256277 4 C s 362 6.405097 13 C s 39 -5.454021 2 C s 97 3.855401 4 C s 102 -3.608801 4 C px 43 -3.583745 2 C s 300 -3.139166 11 F s 277 2.262424 10 C py Vector 209 Occ=0.000000D+00 E= 1.395606D+00 MO Center= 6.7D-02, -2.3D-01, 9.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.773049 7 C s 101 -10.616861 4 C s 275 -7.220278 10 C s 358 -6.517305 13 C s 184 6.453367 7 C s 274 3.606820 10 C pz 102 -3.258658 4 C px 271 2.968487 10 C s 278 2.506327 10 C pz 445 2.311846 16 F s Vector 210 Occ=0.000000D+00 E= 1.409778D+00 MO Center= -3.5D-02, 3.4D-01, -5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.090161 4 C s 275 -14.281793 10 C s 189 5.531752 7 C px 271 5.394651 10 C s 43 -5.334874 2 C s 184 -5.104428 7 C s 362 4.814190 13 C s 358 -4.682122 13 C s 102 3.591919 4 C px 191 3.401686 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413978D+00 MO Center= -4.2D-01, 7.9D-01, 2.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.262115 10 C s 362 -6.747082 13 C s 39 6.175802 2 C s 101 -5.621970 4 C s 416 -3.708257 15 F s 188 3.485205 7 C s 10 -3.205811 1 F s 14 3.077994 1 F s 43 -2.825356 2 C s 99 -2.184573 4 C py Vector 212 Occ=0.000000D+00 E= 1.420845D+00 MO Center= 8.2D-01, -2.8D-01, 5.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.942140 7 C s 275 -19.312629 10 C s 362 5.612101 13 C s 191 3.932577 7 C pz 101 -3.043292 4 C s 97 -2.836651 4 C s 277 2.718881 10 C py 278 2.660417 10 C pz 276 2.586062 10 C px 213 2.098001 8 F s Vector 213 Occ=0.000000D+00 E= 1.427246D+00 MO Center= -1.1D-01, -2.7D-01, -4.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.888549 7 C s 362 -7.860201 13 C s 101 -6.419284 4 C s 278 5.542292 10 C pz 43 5.333806 2 C s 271 -5.150447 10 C s 358 4.786349 13 C s 97 3.333636 4 C s 190 3.178595 7 C py 242 3.082504 9 F s Vector 214 Occ=0.000000D+00 E= 1.429912D+00 MO Center= -3.2D-01, -2.1D-02, -8.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.117369 7 C s 275 -21.456729 10 C s 101 -17.016842 4 C s 102 -4.543679 4 C px 191 4.139439 7 C pz 362 3.633251 13 C s 246 -3.476773 9 F s 190 3.122075 7 C py 276 3.046633 10 C px 213 2.957166 8 F s Vector 215 Occ=0.000000D+00 E= 1.436867D+00 MO Center= 3.5D-01, -2.3D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.957660 7 C s 101 -16.705818 4 C s 275 -6.848003 10 C s 43 5.970549 2 C s 358 -5.634360 13 C s 97 5.474494 4 C s 271 -3.701295 10 C s 361 -3.077767 13 C pz 362 -2.793797 13 C s 416 2.335784 15 F s Vector 216 Occ=0.000000D+00 E= 1.442036D+00 MO Center= -5.3D-01, 1.6D-01, 4.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.463853 7 C s 43 -8.988046 2 C s 184 -5.842142 7 C s 39 -4.872339 2 C s 103 4.002975 4 C py 189 -3.677830 7 C px 360 -3.210196 13 C py 99 -2.982929 4 C py 102 -2.955807 4 C px 387 -2.654972 14 F s Vector 217 Occ=0.000000D+00 E= 1.459925D+00 MO Center= -1.7D-01, 1.9D-01, 7.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.354246 2 C s 101 -6.095098 4 C s 271 4.853680 10 C s 188 4.420419 7 C s 362 4.256829 13 C s 72 -3.035436 3 F s 97 -2.939705 4 C s 387 2.728277 14 F s 275 -2.597827 10 C s 333 -2.470367 12 F s Vector 218 Occ=0.000000D+00 E= 1.464885D+00 MO Center= 1.5D-01, 5.0D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.614348 7 C s 362 -10.130613 13 C s 275 7.281963 10 C s 271 -5.812460 10 C s 43 -4.711712 2 C s 101 -4.170256 4 C s 97 -3.373290 4 C s 278 3.249790 10 C pz 39 2.493982 2 C s 365 2.332621 13 C pz Vector 219 Occ=0.000000D+00 E= 1.466919D+00 MO Center= 1.1D-01, -1.5D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.037258 4 C s 188 -5.561844 7 C s 362 -5.454772 13 C s 43 -5.248991 2 C s 39 -4.909856 2 C s 271 -4.781408 10 C s 97 4.075856 4 C s 130 -3.904094 5 F s 126 3.837205 5 F s 189 3.439907 7 C px Vector 220 Occ=0.000000D+00 E= 1.481565D+00 MO Center= -3.4D-01, 3.1D-01, 4.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.775925 10 C s 362 -7.607402 13 C s 101 7.481584 4 C s 184 -6.715064 7 C s 358 4.704220 13 C s 130 -4.388927 5 F s 97 4.221005 4 C s 159 -3.530978 6 F s 333 -3.400284 12 F s 329 3.068070 12 F s Vector 221 Occ=0.000000D+00 E= 1.485716D+00 MO Center= -5.6D-02, -2.0D-01, -3.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.726789 4 C s 271 -4.245018 10 C s 358 3.805940 13 C s 275 -3.656679 10 C s 246 -3.102263 9 F s 387 -3.022717 14 F s 188 2.900895 7 C s 362 -2.784369 13 C s 189 2.678614 7 C px 191 2.613085 7 C pz Vector 222 Occ=0.000000D+00 E= 1.496100D+00 MO Center= -5.0D-01, 7.5D-02, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.982642 2 C s 275 -5.379209 10 C s 39 5.246626 2 C s 97 5.099500 4 C s 271 -3.955620 10 C s 68 3.109909 3 F s 72 -3.086902 3 F s 467 -2.907119 17 H s 362 2.533538 13 C s 35 -2.449672 2 C s Vector 223 Occ=0.000000D+00 E= 1.501353D+00 MO Center= 1.6D-01, 2.5D-02, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.475679 10 C s 101 -14.737299 4 C s 362 -10.970246 13 C s 39 7.298714 2 C s 43 5.237688 2 C s 304 -5.185878 11 F s 185 5.082892 7 C px 276 -4.539693 10 C px 333 -4.159377 12 F s 184 -3.902693 7 C s Vector 224 Occ=0.000000D+00 E= 1.510567D+00 MO Center= 3.0D-01, -1.8D-01, 5.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.123976 13 C s 275 -6.432528 10 C s 188 5.164510 7 C s 391 -4.305997 14 F s 354 -3.717239 13 C s 39 3.624986 2 C s 359 3.528987 13 C px 184 3.508526 7 C s 420 -3.522137 15 F s 372 -3.114151 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516575D+00 MO Center= -7.2D-01, -1.9D-01, -4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.395142 4 C s 43 -10.622161 2 C s 358 7.760927 13 C s 39 6.555549 2 C s 362 -4.588670 13 C s 130 -4.172269 5 F s 217 -3.969807 8 F s 72 -3.278463 3 F s 103 3.072842 4 C py 449 -2.986540 16 F s Vector 226 Occ=0.000000D+00 E= 1.539011D+00 MO Center= 2.0D-01, -8.2D-02, 1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.545456 10 C s 271 7.631570 10 C s 101 -7.476053 4 C s 362 -7.472818 13 C s 97 -5.186946 4 C s 188 -4.551412 7 C s 189 -3.638578 7 C px 391 -3.226486 14 F s 185 -3.161984 7 C px 387 3.025072 14 F s Vector 227 Occ=0.000000D+00 E= 1.542329D+00 MO Center= -1.7D-01, 2.5D-01, -5.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.378758 4 C s 275 16.914150 10 C s 188 -15.752271 7 C s 43 -14.916673 2 C s 362 -9.803575 13 C s 184 6.523330 7 C s 358 -6.507708 13 C s 97 -6.231813 4 C s 333 -5.655749 12 F s 130 -5.624699 5 F s Vector 228 Occ=0.000000D+00 E= 1.546482D+00 MO Center= -3.0D-01, 1.6D-01, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.605910 10 C s 188 -10.336461 7 C s 358 9.526168 13 C s 271 -8.211283 10 C s 362 -6.332170 13 C s 39 -6.215156 2 C s 184 5.935264 7 C s 97 4.280164 4 C s 191 -3.125764 7 C pz 273 3.049285 10 C py Vector 229 Occ=0.000000D+00 E= 1.558348D+00 MO Center= 3.9D-01, -5.9D-02, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.457386 7 C s 362 -6.143252 13 C s 275 4.676774 10 C s 271 -4.467729 10 C s 184 -4.247362 7 C s 43 -4.163465 2 C s 97 -3.726630 4 C s 217 -2.650955 8 F s 290 2.404958 10 C dzz 40 2.271672 2 C px Vector 230 Occ=0.000000D+00 E= 1.582305D+00 MO Center= -5.1D-01, 8.6D-02, -1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.317384 2 C s 358 -11.358007 13 C s 271 -7.121904 10 C s 97 7.028457 4 C s 101 4.561626 4 C s 14 -4.271916 1 F s 184 3.797486 7 C s 449 3.541281 16 F s 354 3.487922 13 C s 155 3.457352 6 F s Vector 231 Occ=0.000000D+00 E= 1.582519D+00 MO Center= -3.6D-01, 4.2D-02, -5.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.574768 4 C s 43 -13.690683 2 C s 39 -11.044606 2 C s 275 -6.594015 10 C s 246 -4.241099 9 F s 103 4.188931 4 C py 188 -3.502753 7 C s 333 3.338061 12 F s 187 -3.053812 7 C pz 126 2.852261 5 F s Vector 232 Occ=0.000000D+00 E= 1.590232D+00 MO Center= 5.2D-01, -3.0D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.516147 7 C s 101 -10.151664 4 C s 362 -9.763036 13 C s 275 8.060331 10 C s 184 6.341344 7 C s 217 -6.216543 8 F s 271 5.864237 10 C s 246 -5.829649 9 F s 333 -5.664229 12 F s 358 4.548120 13 C s Vector 233 Occ=0.000000D+00 E= 1.609111D+00 MO Center= 2.5D-02, -1.5D-01, -3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.220944 10 C s 97 9.318717 4 C s 43 5.665760 2 C s 184 5.354019 7 C s 358 -4.745713 13 C s 275 4.694047 10 C s 101 -3.916615 4 C s 362 -3.745146 13 C s 333 3.642860 12 F s 188 -3.309499 7 C s Vector 234 Occ=0.000000D+00 E= 1.616855D+00 MO Center= -2.4D-01, 8.1D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.738513 4 C s 271 -13.792393 10 C s 275 -11.744731 10 C s 358 -10.155991 13 C s 101 8.825026 4 C s 188 4.849271 7 C s 43 -4.434420 2 C s 333 4.432902 12 F s 130 -4.178799 5 F s 93 -4.083191 4 C s Vector 235 Occ=0.000000D+00 E= 1.623511D+00 MO Center= 9.3D-02, -3.7D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.753256 7 C s 101 10.504444 4 C s 39 -8.714189 2 C s 180 -7.600704 7 C s 43 -7.347007 2 C s 358 -5.986730 13 C s 97 -5.931621 4 C s 198 -5.939160 7 C dxx 246 -5.957422 9 F s 275 5.742227 10 C s Vector 236 Occ=0.000000D+00 E= 1.645953D+00 MO Center= 4.9D-01, 9.3D-02, 7.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.317183 13 C s 271 -11.722643 10 C s 97 11.203485 4 C s 101 8.362463 4 C s 43 -6.598574 2 C s 275 -6.317629 10 C s 39 5.647507 2 C s 354 -4.815700 13 C s 362 4.520696 13 C s 130 -3.953605 5 F s Vector 237 Occ=0.000000D+00 E= 1.663843D+00 MO Center= 4.4D-01, 9.5D-02, 6.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.709804 7 C s 188 14.226045 7 C s 101 -11.095150 4 C s 358 -8.082398 13 C s 275 -7.416372 10 C s 97 -6.818821 4 C s 180 -5.185700 7 C s 39 -5.098015 2 C s 43 4.732330 2 C s 203 -4.187984 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.667524D+00 MO Center= -1.2D-02, -3.3D-01, -4.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.189358 7 C s 275 -9.280568 10 C s 358 -8.121944 13 C s 271 -6.928890 10 C s 39 -6.848322 2 C s 188 6.474901 7 C s 97 -5.667185 4 C s 362 5.400551 13 C s 180 -3.917366 7 C s 99 3.791533 4 C py Vector 239 Occ=0.000000D+00 E= 1.694704D+00 MO Center= 1.2D-02, -1.2D-01, 6.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.028372 10 C s 97 21.889238 4 C s 358 -19.153673 13 C s 39 -11.801969 2 C s 101 9.138434 4 C s 267 -6.439534 10 C s 275 6.324948 10 C s 43 -5.547490 2 C s 159 -5.446400 6 F s 93 -5.391760 4 C s Vector 240 Occ=0.000000D+00 E= 1.709977D+00 MO Center= -2.3D-01, 2.5D-01, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.048811 2 C s 358 -12.286766 13 C s 97 -10.355808 4 C s 271 6.387876 10 C s 184 -5.976434 7 C s 43 5.366947 2 C s 186 -4.783460 7 C py 35 -4.731010 2 C s 40 4.720936 2 C px 272 -4.696859 10 C px Vector 241 Occ=0.000000D+00 E= 1.749880D+00 MO Center= -1.3D-01, 4.0D-02, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.767767 4 C s 39 19.193285 2 C s 271 13.819723 10 C s 101 8.640633 4 C s 358 -8.483708 13 C s 275 -7.946184 10 C s 35 -6.072629 2 C s 93 5.173473 4 C s 53 -4.573909 2 C dxx 329 -3.792630 12 F s Vector 242 Occ=0.000000D+00 E= 1.772409D+00 MO Center= 4.6D-02, -1.3D-01, -9.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.879453 7 C s 271 -15.245605 10 C s 358 11.543466 13 C s 188 -10.415739 7 C s 97 -9.847882 4 C s 180 -5.579458 7 C s 275 5.595328 10 C s 267 4.054263 10 C s 198 -3.908715 7 C dxx 203 -3.654323 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.794343D+00 MO Center= -1.5D-01, 1.0D-02, -2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.531223 10 C s 275 3.768384 10 C s 242 3.417114 9 F s 304 -2.842760 11 F s 100 2.729095 4 C pz 126 -2.695233 5 F s 387 -2.701005 14 F s 213 -2.668288 8 F s 329 2.461444 12 F s 159 2.391951 6 F s Vector 244 Occ=0.000000D+00 E= 1.831399D+00 MO Center= -3.3D-01, 2.4D-01, 1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.224814 2 C s 271 7.257095 10 C s 97 5.438744 4 C s 184 4.236672 7 C s 445 -3.067622 16 F s 10 -2.771455 1 F s 126 -2.752688 5 F s 242 -2.721830 9 F s 187 -2.566572 7 C pz 213 -2.517481 8 F s Vector 245 Occ=0.000000D+00 E= 1.958320D+00 MO Center= 1.4D-02, -1.9D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.894906 7 C s 275 -4.671057 10 C s 97 -4.279423 4 C s 39 3.129979 2 C s 101 -3.074165 4 C s 358 -2.396839 13 C s 449 1.482812 16 F s 276 1.082272 10 C px 271 1.023876 10 C s 93 0.970914 4 C s Vector 246 Occ=0.000000D+00 E= 1.975796D+00 MO Center= 6.0D-01, -5.0D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.489010 4 C s 39 -4.109096 2 C s 184 -3.300755 7 C s 275 2.444562 10 C s 271 1.945190 10 C s 362 -1.867965 13 C s 188 1.501365 7 C s 43 -1.401384 2 C s 185 1.328684 7 C px 93 -1.121934 4 C s Vector 247 Occ=0.000000D+00 E= 1.991612D+00 MO Center= 2.8D-01, 3.0D-02, -3.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.844968 2 C s 97 -3.152614 4 C s 188 -2.309432 7 C s 43 1.942951 2 C s 358 1.914742 13 C s 189 1.484744 7 C px 40 1.368463 2 C px 35 -1.187487 2 C s 246 1.090047 9 F s 14 -1.044999 1 F s Vector 248 Occ=0.000000D+00 E= 2.002342D+00 MO Center= 5.1D-02, 5.7D-02, 3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.152618 2 C s 188 -2.562499 7 C s 184 -2.359161 7 C s 271 2.252565 10 C s 358 -2.184047 13 C s 275 1.593858 10 C s 14 -1.583373 1 F s 97 -1.585748 4 C s 273 -1.501008 10 C py 100 1.490401 4 C pz Vector 249 Occ=0.000000D+00 E= 2.011264D+00 MO Center= 5.3D-02, -8.1D-02, 5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.101929 10 C s 101 3.533308 4 C s 188 -3.276578 7 C s 97 -3.076202 4 C s 43 -2.125430 2 C s 39 1.696291 2 C s 126 1.498726 5 F s 100 -1.243858 4 C pz 445 0.999175 16 F s 362 -0.991293 13 C s Vector 250 Occ=0.000000D+00 E= 2.029314D+00 MO Center= -3.6D-01, -9.5D-02, -6.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.377447 4 C s 39 -3.745362 2 C s 187 -2.273627 7 C pz 188 -2.255007 7 C s 101 1.531046 4 C s 274 -1.324691 10 C pz 93 -1.300110 4 C s 184 -1.297090 7 C s 272 -1.243611 10 C px 242 -1.159975 9 F s Vector 251 Occ=0.000000D+00 E= 2.037573D+00 MO Center= 5.4D-01, -9.2D-02, 8.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.532794 4 C s 184 -3.043742 7 C s 39 -3.012498 2 C s 188 -2.670882 7 C s 358 -2.548796 13 C s 43 -2.469801 2 C s 97 2.481305 4 C s 360 1.736825 13 C py 391 1.540784 14 F s 449 -1.502796 16 F s Vector 252 Occ=0.000000D+00 E= 2.044294D+00 MO Center= 8.6D-01, -2.8D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.810031 2 C s 184 -2.563489 7 C s 275 -2.324474 10 C s 362 2.266036 13 C s 272 2.057258 10 C px 300 -1.979752 11 F s 329 -1.940699 12 F s 97 1.736826 4 C s 359 -1.709520 13 C px 358 1.494379 13 C s Vector 253 Occ=0.000000D+00 E= 2.054206D+00 MO Center= -4.1D-02, 8.2D-02, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.128493 7 C s 362 -4.053726 13 C s 43 -2.974584 2 C s 275 2.918964 10 C s 39 2.780620 2 C s 184 2.042471 7 C s 333 -1.812491 12 F s 358 1.785320 13 C s 271 1.770039 10 C s 217 -1.689367 8 F s Vector 254 Occ=0.000000D+00 E= 2.064965D+00 MO Center= 1.0D-01, -2.1D-01, -5.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.400818 4 C s 275 -4.361554 10 C s 101 3.622922 4 C s 271 -2.877428 10 C s 188 2.200872 7 C s 358 2.006563 13 C s 43 -1.926132 2 C s 39 -1.755789 2 C s 191 1.443916 7 C pz 93 -1.338864 4 C s Vector 255 Occ=0.000000D+00 E= 2.072894D+00 MO Center= -3.1D-01, -3.2D-01, -5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.631841 13 C s 101 4.110997 4 C s 362 -3.898828 13 C s 39 3.665158 2 C s 97 -2.841400 4 C s 274 -2.469985 10 C pz 184 -2.388807 7 C s 275 1.834219 10 C s 271 -1.614487 10 C s 278 1.376078 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086703D+00 MO Center= 2.2D-01, 4.7D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.201728 2 C s 97 -3.566087 4 C s 188 -3.398232 7 C s 101 -3.007403 4 C s 271 2.623966 10 C s 358 -2.492973 13 C s 14 -2.323831 1 F s 184 -1.990464 7 C s 159 1.544551 6 F s 103 -1.496640 4 C py Vector 257 Occ=0.000000D+00 E= 2.090302D+00 MO Center= 3.8D-01, -4.1D-01, 6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.133567 2 C s 188 -5.998769 7 C s 184 -4.413827 7 C s 358 3.490786 13 C s 101 2.333311 4 C s 35 -1.928057 2 C s 97 1.897747 4 C s 362 1.779289 13 C s 246 1.401328 9 F s 53 -1.384159 2 C dxx Vector 258 Occ=0.000000D+00 E= 2.101816D+00 MO Center= 2.5D-01, 1.5D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.605840 10 C s 97 4.175096 4 C s 101 -2.351144 4 C s 358 2.341452 13 C s 271 -2.274545 10 C s 189 -2.046719 7 C px 362 -1.828100 13 C s 213 -1.816211 8 F s 185 1.750454 7 C px 304 -1.468557 11 F s Vector 259 Occ=0.000000D+00 E= 2.113703D+00 MO Center= -3.5D-01, -7.8D-02, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.193767 7 C s 101 -6.880145 4 C s 271 -5.718272 10 C s 275 -3.648292 10 C s 184 -3.509464 7 C s 39 2.921355 2 C s 99 -2.156038 4 C py 102 -1.817756 4 C px 98 1.767546 4 C px 213 1.647319 8 F s Vector 260 Occ=0.000000D+00 E= 2.116263D+00 MO Center= 6.8D-02, -1.6D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.581089 2 C s 97 3.883196 4 C s 184 -3.519574 7 C s 271 -3.414250 10 C s 188 -2.025827 7 C s 130 -1.573397 5 F s 35 -1.531351 2 C s 185 1.314816 7 C px 101 1.281656 4 C s 98 1.155363 4 C px Vector 261 Occ=0.000000D+00 E= 2.135612D+00 MO Center= -6.1D-01, -3.9D-02, -2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.317242 4 C s 184 -3.477527 7 C s 275 3.350844 10 C s 271 2.101587 10 C s 188 -1.915365 7 C s 93 -1.772961 4 C s 100 1.493629 4 C pz 300 -1.445215 11 F s 126 -1.388714 5 F s 39 1.368268 2 C s Vector 262 Occ=0.000000D+00 E= 2.147494D+00 MO Center= 4.1D-01, 3.0D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.829015 13 C s 184 -6.992144 7 C s 274 -2.736690 10 C pz 275 -2.664246 10 C s 354 -2.562172 13 C s 97 -2.449380 4 C s 362 2.412371 13 C s 185 -2.356334 7 C px 217 1.856616 8 F s 449 -1.752884 16 F s Vector 263 Occ=0.000000D+00 E= 2.180918D+00 MO Center= -6.6D-01, 3.6D-01, -7.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.654361 7 C s 271 -5.251705 10 C s 97 -4.046263 4 C s 358 4.046116 13 C s 188 3.330971 7 C s 246 -1.705727 9 F s 329 1.583978 12 F s 98 -1.552175 4 C px 361 -1.545739 13 C pz 274 -1.423212 10 C pz Vector 264 Occ=0.000000D+00 E= 2.202951D+00 MO Center= 3.7D-01, 2.2D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.568504 10 C s 97 -5.125571 4 C s 39 4.961367 2 C s 186 -2.990356 7 C py 333 -3.004072 12 F s 267 -2.799650 10 C s 358 -2.518738 13 C s 273 2.373428 10 C py 275 2.107036 10 C s 329 -2.022887 12 F s Vector 265 Occ=0.000000D+00 E= 2.220957D+00 MO Center= -6.7D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.261134 4 C s 39 -4.549648 2 C s 188 4.093522 7 C s 362 -3.180105 13 C s 43 -3.034357 2 C s 101 2.991189 4 C s 93 -2.113472 4 C s 130 -1.902045 5 F s 217 -1.883945 8 F s 35 1.730504 2 C s Vector 266 Occ=0.000000D+00 E= 2.236652D+00 MO Center= -2.9D-01, 5.7D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.984275 10 C s 184 -4.200207 7 C s 39 -3.411342 2 C s 101 2.378300 4 C s 275 2.309104 10 C s 304 -2.250527 11 F s 188 -1.650826 7 C s 42 -1.590393 2 C pz 97 1.586987 4 C s 267 -1.502818 10 C s Vector 267 Occ=0.000000D+00 E= 2.281444D+00 MO Center= 2.3D-02, -3.7D-01, 6.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.207666 7 C s 358 -6.949189 13 C s 101 4.551860 4 C s 97 -3.420685 4 C s 180 -3.312878 7 C s 213 -2.537071 8 F s 217 -2.376882 8 F s 186 -2.169850 7 C py 198 -2.141210 7 C dxx 203 -2.084287 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291295D+00 MO Center= 1.6D-01, -2.8D-01, 3.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.593028 10 C s 184 -8.851353 7 C s 275 -4.476781 10 C s 358 -3.663194 13 C s 187 -3.450660 7 C pz 188 3.289589 7 C s 43 -2.807988 2 C s 267 -2.800707 10 C s 97 -2.443296 4 C s 272 -2.274421 10 C px Vector 269 Occ=0.000000D+00 E= 2.317727D+00 MO Center= 2.3D-01, 5.6D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.548195 10 C s 275 4.304623 10 C s 184 3.724985 7 C s 358 3.303087 13 C s 242 -2.828164 9 F s 39 -2.609556 2 C s 187 -2.134295 7 C pz 246 -1.994631 9 F s 362 -2.002371 13 C s 97 1.775214 4 C s Vector 270 Occ=0.000000D+00 E= 2.328271D+00 MO Center= -1.8D-01, 4.5D-02, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.318989 7 C s 358 4.573440 13 C s 39 -3.682502 2 C s 272 2.731098 10 C px 100 2.499105 4 C pz 97 -2.229097 4 C s 304 -2.181009 11 F s 159 1.735451 6 F s 186 1.683132 7 C py 273 -1.631371 10 C py Vector 271 Occ=0.000000D+00 E= 2.339421D+00 MO Center= 3.8D-02, 2.0D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.687169 4 C s 184 -11.954222 7 C s 188 7.329971 7 C s 275 -4.852803 10 C s 101 -4.222012 4 C s 93 -3.206073 4 C s 180 2.881164 7 C s 271 2.653616 10 C s 186 -1.980909 7 C py 39 1.910829 2 C s Vector 272 Occ=0.000000D+00 E= 2.387594D+00 MO Center= 1.8D-01, -4.3D-01, 5.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.002289 10 C s 184 4.757858 7 C s 97 -3.602527 4 C s 101 -2.653380 4 C s 358 -2.582393 13 C s 267 -2.200493 10 C s 100 -2.167445 4 C pz 359 1.845345 13 C px 43 1.828939 2 C s 126 1.647305 5 F s Vector 273 Occ=0.000000D+00 E= 2.412145D+00 MO Center= 1.6D-01, 1.9D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.232261 7 C s 101 -1.672057 4 C s 275 -1.661228 10 C s 97 1.613230 4 C s 329 -0.912869 12 F s 360 0.832696 13 C py 271 0.821831 10 C s 41 -0.804280 2 C py 290 -0.788620 10 C dzz 99 -0.773123 4 C py Vector 274 Occ=0.000000D+00 E= 2.426589D+00 MO Center= 1.2D-01, 2.6D-02, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.608536 10 C s 358 -5.030310 13 C s 184 -4.176843 7 C s 272 -2.033503 10 C px 361 2.008249 13 C pz 275 -1.880498 10 C s 186 -1.791969 7 C py 329 -1.213873 12 F s 391 1.125789 14 F s 387 0.978539 14 F s Vector 275 Occ=0.000000D+00 E= 2.444661D+00 MO Center= -3.6D-01, -2.0D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.400931 4 C s 184 3.639739 7 C s 271 3.039573 10 C s 159 -1.836328 6 F s 43 -1.681036 2 C s 275 1.566885 10 C s 213 -1.462530 8 F s 100 -1.368805 4 C pz 155 -1.356413 6 F s 101 1.319230 4 C s Vector 276 Occ=0.000000D+00 E= 2.460176D+00 MO Center= -8.0D-01, 4.0D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.846297 10 C s 97 -2.837690 4 C s 184 -2.119882 7 C s 188 2.117030 7 C s 187 -1.886912 7 C pz 39 -1.625205 2 C s 185 -1.442347 7 C px 273 -1.418280 10 C py 267 -1.273364 10 C s 101 -1.087316 4 C s Vector 277 Occ=0.000000D+00 E= 2.502349D+00 MO Center= 7.9D-02, 2.6D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.975938 7 C s 39 -3.315333 2 C s 362 1.865944 13 C s 186 1.842044 7 C py 358 -1.606391 13 C s 271 1.582796 10 C s 274 1.428289 10 C pz 101 -1.245025 4 C s 272 1.121537 10 C px 278 -1.086138 10 C pz Vector 278 Occ=0.000000D+00 E= 2.526472D+00 MO Center= 2.8D-02, -1.6D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.086617 10 C s 188 2.955053 7 C s 97 2.232088 4 C s 358 2.082955 13 C s 43 -2.062974 2 C s 98 2.046330 4 C px 100 -2.026463 4 C pz 362 -1.852693 13 C s 304 -1.800180 11 F s 39 -1.757598 2 C s Vector 279 Occ=0.000000D+00 E= 2.540146D+00 MO Center= -3.7D-01, 3.5D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.998516 7 C s 100 2.975775 4 C pz 273 -2.574382 10 C py 42 2.443814 2 C pz 126 -2.419724 5 F s 14 -2.177472 1 F s 333 1.980938 12 F s 358 -1.968548 13 C s 159 1.789031 6 F s 10 -1.709819 1 F s Vector 280 Occ=0.000000D+00 E= 2.555821D+00 MO Center= -4.3D-01, 4.0D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.533853 4 C s 184 5.466153 7 C s 358 -4.496424 13 C s 43 -3.935017 2 C s 275 3.583620 10 C s 362 -3.562084 13 C s 271 2.756820 10 C s 217 -2.550836 8 F s 97 2.215412 4 C s 213 -1.973634 8 F s Vector 281 Occ=0.000000D+00 E= 2.571798D+00 MO Center= -1.6D-01, 3.8D-01, -1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.083659 10 C s 97 2.546300 4 C s 362 -2.259970 13 C s 273 1.669915 10 C py 14 -1.467334 1 F s 358 1.460902 13 C s 101 1.427344 4 C s 42 1.370160 2 C pz 43 -1.371355 2 C s 246 -1.286398 9 F s Vector 282 Occ=0.000000D+00 E= 2.585393D+00 MO Center= 5.2D-01, -1.8D-01, 8.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.572050 7 C s 97 -5.538777 4 C s 271 4.006563 10 C s 360 3.253417 13 C py 387 2.792159 14 F s 329 -2.472496 12 F s 272 -2.459811 10 C px 391 2.366387 14 F s 180 -2.199055 7 C s 362 2.102832 13 C s Vector 283 Occ=0.000000D+00 E= 2.601264D+00 MO Center= 5.9D-01, -2.9D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.334186 13 C px 39 3.445309 2 C s 416 -3.411225 15 F s 445 2.594341 16 F s 420 -2.498605 15 F s 449 2.134404 16 F s 275 2.118370 10 C s 186 -1.954782 7 C py 97 -1.904044 4 C s 374 1.817539 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.630872D+00 MO Center= 4.8D-01, -2.7D-01, 7.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.554642 7 C s 271 -4.879985 10 C s 275 -3.339625 10 C s 188 3.228625 7 C s 358 -3.063718 13 C s 187 2.960158 7 C pz 360 2.584310 13 C py 213 -2.188645 8 F s 97 2.156647 4 C s 272 2.124609 10 C px Vector 285 Occ=0.000000D+00 E= 2.648945D+00 MO Center= 6.2D-01, -1.1D-01, 2.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.342866 7 C s 300 2.923349 11 F s 273 2.878229 10 C py 358 -2.746664 13 C s 272 -2.323821 10 C px 329 -2.265408 12 F s 39 -2.003648 2 C s 304 1.952151 11 F s 97 -1.929126 4 C s 180 -1.925000 7 C s Vector 286 Occ=0.000000D+00 E= 2.653220D+00 MO Center= -2.6D-01, 5.9D-02, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.684851 10 C s 184 -4.840937 7 C s 97 -4.728303 4 C s 39 4.310629 2 C s 100 -3.041720 4 C pz 186 -3.017380 7 C py 358 -2.780171 13 C s 267 -2.468406 10 C s 242 2.248123 9 F s 272 -2.242935 10 C px Vector 287 Occ=0.000000D+00 E= 2.670591D+00 MO Center= 3.3D-02, -1.7D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.986380 4 C s 271 -4.702412 10 C s 275 -2.435013 10 C s 93 -2.050662 4 C s 126 1.942958 5 F s 100 -1.649063 4 C pz 186 1.582860 7 C py 416 -1.444857 15 F s 101 1.345751 4 C s 155 -1.298957 6 F s Vector 288 Occ=0.000000D+00 E= 2.684118D+00 MO Center= -8.1D-02, 1.4D-03, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.362537 7 C py 213 2.720210 8 F s 184 2.589122 7 C s 39 -2.570375 2 C s 271 -2.227825 10 C s 100 2.113869 4 C pz 101 -1.932651 4 C s 155 1.917094 6 F s 35 1.811653 2 C s 201 -1.780580 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699005D+00 MO Center= -5.3D-01, -1.4D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.769522 6 F s 100 2.229105 4 C pz 93 -2.180811 4 C s 186 -2.062067 7 C py 97 2.012279 4 C s 116 -1.920807 4 C dzz 98 1.674771 4 C px 99 1.545274 4 C py 272 1.530524 10 C px 184 -1.517552 7 C s Vector 290 Occ=0.000000D+00 E= 2.722616D+00 MO Center= 4.2D-01, -2.3D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.160768 7 C s 97 -5.438248 4 C s 188 -3.601661 7 C s 362 2.774306 13 C s 358 -2.483032 13 C s 180 -2.166188 7 C s 187 2.173199 7 C pz 361 2.110455 13 C pz 201 -1.748599 7 C dyy 300 -1.732493 11 F s Vector 291 Occ=0.000000D+00 E= 2.736171D+00 MO Center= 1.9D-01, 1.4D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.776987 10 C s 184 -5.030180 7 C s 358 -2.750392 13 C s 273 -2.446085 10 C py 187 -2.413526 7 C pz 126 2.258146 5 F s 288 -2.147654 10 C dyy 267 -2.098589 10 C s 329 1.915268 12 F s 242 -1.856700 9 F s Vector 292 Occ=0.000000D+00 E= 2.789964D+00 MO Center= -5.2D-01, 3.4D-01, -6.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.348199 4 C s 39 -5.516329 2 C s 101 -4.628581 4 C s 184 -4.489562 7 C s 185 2.631633 7 C px 466 2.286543 17 H s 99 2.274842 4 C py 43 2.117799 2 C s 41 1.787223 2 C py 361 1.754750 13 C pz Vector 293 Occ=0.000000D+00 E= 2.814872D+00 MO Center= -5.9D-01, 4.9D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.249877 10 C s 358 -5.637339 13 C s 101 5.511778 4 C s 39 5.011197 2 C s 275 -4.977785 10 C s 267 -2.777597 10 C s 466 -2.724290 17 H s 272 -2.476276 10 C px 97 -2.406745 4 C s 362 2.324566 13 C s Vector 294 Occ=0.000000D+00 E= 2.828110D+00 MO Center= -8.1D-01, 2.3D-01, -7.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.116908 10 C s 39 3.756441 2 C s 101 3.633935 4 C s 466 -2.671081 17 H s 43 -2.068851 2 C s 57 1.873907 2 C dyz 97 -1.785753 4 C s 99 -1.712269 4 C py 187 -1.677207 7 C pz 242 -1.608819 9 F s Vector 295 Occ=0.000000D+00 E= 2.913021D+00 MO Center= -1.5D-01, -7.9D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.076281 10 C s 271 -5.391259 10 C s 358 4.093504 13 C s 362 -2.998926 13 C s 97 2.814664 4 C s 466 -2.635841 17 H s 185 2.494754 7 C px 184 2.402000 7 C s 354 -2.341067 13 C s 101 -2.170192 4 C s Vector 296 Occ=0.000000D+00 E= 2.938601D+00 MO Center= 2.8D-01, 1.2D-01, -6.1D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.861550 9 F s 286 2.586812 10 C dxy 186 -2.089017 7 C py 43 2.043941 2 C s 185 -1.935057 7 C px 466 -1.911090 17 H s 203 -1.721692 7 C dzz 275 -1.619357 10 C s 187 1.545443 7 C pz 373 -1.542833 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.980431D+00 MO Center= -1.4D+00, 4.9D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.445180 4 C s 275 -3.548473 10 C s 101 3.167025 4 C s 466 -2.620014 17 H s 40 -2.569932 2 C px 43 -2.564092 2 C s 39 -2.075027 2 C s 362 1.997766 13 C s 358 -1.689958 13 C s 116 -1.537579 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999255D+00 MO Center= -6.7D-01, -5.4D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.997800 4 C s 39 -3.586088 2 C s 184 -3.423103 7 C s 99 2.660888 4 C py 112 -2.538769 4 C dxy 213 -2.091682 8 F s 199 -2.048013 7 C dxy 186 -1.949311 7 C py 273 -1.658629 10 C py 333 1.633327 12 F s Vector 299 Occ=0.000000D+00 E= 3.048639D+00 MO Center= -1.8D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.162229 7 C s 271 -3.220100 10 C s 186 2.339246 7 C py 113 2.295533 4 C dxz 187 2.219041 7 C pz 272 2.057623 10 C px 200 1.999699 7 C dxz 100 -1.868004 4 C pz 180 -1.787764 7 C s 466 -1.669130 17 H s Vector 300 Occ=0.000000D+00 E= 3.116648D+00 MO Center= 2.6D-02, 2.3D-02, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.969092 7 C s 43 2.729406 2 C s 184 2.464433 7 C s 97 -2.379080 4 C s 274 1.956289 10 C pz 213 1.828540 8 F s 358 -1.432020 13 C s 98 -1.406709 4 C px 99 1.408970 4 C py 201 -1.395377 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.135539D+00 MO Center= 3.6D-01, -1.3D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.839849 2 C s 184 2.560549 7 C s 287 -1.867963 10 C dxz 271 -1.818058 10 C s 373 1.821148 13 C dxy 188 -1.682327 7 C s 272 1.676168 10 C px 300 -1.557829 11 F s 376 1.465901 13 C dyz 374 -1.199767 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152551D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.575295 7 C s 329 1.870416 12 F s 271 1.842417 10 C s 273 -1.846939 10 C py 362 -1.718453 13 C s 288 -1.628421 10 C dyy 376 1.633030 13 C dyz 184 -1.600367 7 C s 289 1.479528 10 C dyz 275 -1.315003 10 C s Vector 303 Occ=0.000000D+00 E= 3.246275D+00 MO Center= -1.6D-02, -7.2D-02, 1.7D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.928685 10 C s 188 2.658363 7 C s 416 2.049186 15 F s 329 1.978414 12 F s 126 -1.858481 5 F s 185 -1.742653 7 C px 445 1.746199 16 F s 155 -1.724183 6 F s 358 -1.695596 13 C s 362 -1.703077 13 C s Vector 304 Occ=0.000000D+00 E= 3.306579D+00 MO Center= -5.1D-01, 7.5D-02, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.901345 7 C s 39 2.167782 2 C s 242 -1.922436 9 F s 101 -1.690301 4 C s 275 -1.485424 10 C s 466 1.367178 17 H s 99 -1.264152 4 C py 186 1.133344 7 C py 246 -1.136091 9 F s 53 -1.048346 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.329288D+00 MO Center= -5.9D-02, -4.8D-02, -3.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.355904 7 C s 300 1.029096 11 F s 155 1.015292 6 F s 100 1.005401 4 C pz 272 -0.949355 10 C px 35 -0.921330 2 C s 466 0.839266 17 H s 101 -0.796234 4 C s 184 -0.798692 7 C s 112 -0.760106 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349813D+00 MO Center= -1.0D+00, 5.2D-01, -7.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.763674 2 C dyz 68 1.482842 3 F s 38 1.440861 2 C pz 100 1.341896 4 C pz 55 1.248508 2 C dxz 42 1.207010 2 C pz 54 -1.061999 2 C dxy 155 0.901647 6 F s 126 -0.871792 5 F s 51 -0.783161 2 C dyz Vector 307 Occ=0.000000D+00 E= 3.365336D+00 MO Center= -2.0D-01, 1.4D-01, -9.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.512034 7 C s 101 -2.186235 4 C s 39 2.006206 2 C s 57 -1.644617 2 C dyz 10 1.437278 1 F s 300 -1.393382 11 F s 100 -1.353900 4 C pz 387 -1.301045 14 F s 185 1.266022 7 C px 275 1.264907 10 C s Vector 308 Occ=0.000000D+00 E= 3.385464D+00 MO Center= 2.1D-01, 1.5D-01, 3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.874778 4 C s 188 -2.184752 7 C s 275 -2.145483 10 C s 272 -2.050133 10 C px 39 -1.936190 2 C s 300 1.906122 11 F s 271 1.546434 10 C s 466 -1.505831 17 H s 445 1.231283 16 F s 41 1.182072 2 C py Vector 309 Occ=0.000000D+00 E= 3.400132D+00 MO Center= 2.8D-02, -5.7D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.009288 15 F s 275 1.950434 10 C s 271 -1.612487 10 C s 39 -1.599020 2 C s 188 -1.602908 7 C s 374 -1.532226 13 C dxz 360 -1.380416 13 C py 359 -1.313789 13 C px 186 1.222587 7 C py 184 1.213504 7 C s Vector 310 Occ=0.000000D+00 E= 3.430438D+00 MO Center= 1.1D-01, -5.6D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.119795 4 C s 358 2.629307 13 C s 466 -1.980495 17 H s 184 -1.886182 7 C s 39 -1.694402 2 C s 242 -1.665973 9 F s 387 -1.599047 14 F s 360 -1.491386 13 C py 187 -1.482139 7 C pz 35 1.411973 2 C s Vector 311 Occ=0.000000D+00 E= 3.457847D+00 MO Center= -6.2D-01, 3.7D-01, -3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.429889 7 C s 98 2.051865 4 C px 101 -1.979844 4 C s 126 1.759090 5 F s 41 -1.746632 2 C py 373 -1.430694 13 C dxy 271 -1.353418 10 C s 359 -1.349512 13 C px 416 1.304770 15 F s 274 1.219952 10 C pz Vector 312 Occ=0.000000D+00 E= 3.459210D+00 MO Center= -6.9D-01, 2.6D-01, -3.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 2.564403 17 H s 43 1.852919 2 C s 97 -1.811848 4 C s 188 -1.801775 7 C s 35 -1.673304 2 C s 53 -1.596395 2 C dxx 39 1.377560 2 C s 155 1.373225 6 F s 376 1.351241 13 C dyz 272 -1.332587 10 C px Vector 313 Occ=0.000000D+00 E= 3.465554D+00 MO Center= -6.7D-01, 4.6D-01, -2.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.528022 13 C s 55 1.888043 2 C dxz 100 -1.528059 4 C pz 42 1.415752 2 C pz 445 -1.364996 16 F s 376 1.342761 13 C dyz 155 -1.325271 6 F s 202 -1.192199 7 C dyz 242 -1.180241 9 F s 49 -1.113172 2 C dxz Vector 314 Occ=0.000000D+00 E= 3.483231D+00 MO Center= -1.4D-01, 7.8D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.261899 10 C s 373 2.329518 13 C dxy 155 2.172532 6 F s 101 -2.146020 4 C s 445 1.981047 16 F s 358 -1.633575 13 C s 115 -1.609806 4 C dyz 41 -1.498650 2 C py 359 1.449974 13 C px 93 -1.386725 4 C s Vector 315 Occ=0.000000D+00 E= 3.517838D+00 MO Center= 1.3D-01, -2.4D-02, 7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.244228 7 C s 101 -4.366491 4 C s 376 -2.528045 13 C dyz 273 -1.793788 10 C py 300 -1.664813 11 F s 358 1.611362 13 C s 272 1.485719 10 C px 113 1.390358 4 C dxz 387 -1.394369 14 F s 374 1.382455 13 C dxz Vector 316 Occ=0.000000D+00 E= 3.529051D+00 MO Center= 5.3D-01, -2.4D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.081992 10 C s 374 -2.414092 13 C dxz 362 -2.277960 13 C s 376 -1.909759 13 C dyz 271 1.654951 10 C s 361 -1.658778 13 C pz 267 -1.473104 10 C s 290 -1.401703 10 C dzz 360 1.347140 13 C py 373 1.351313 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.559014D+00 MO Center= 5.2D-01, -1.9D-01, 8.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.817379 7 C s 358 4.562328 13 C s 361 -4.441791 13 C pz 275 -4.386805 10 C s 274 -3.526431 10 C pz 271 -2.646201 10 C s 272 2.001437 10 C px 101 -1.911396 4 C s 377 1.867047 13 C dzz 287 1.714478 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.572997D+00 MO Center= -1.1D+00, 5.5D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.591598 4 C s 188 -5.080366 7 C s 99 3.545894 4 C py 54 3.026519 2 C dxy 39 -2.574300 2 C s 41 2.546700 2 C py 275 1.947419 10 C s 43 -1.761308 2 C s 187 -1.487717 7 C pz 114 1.392255 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618127D+00 MO Center= -1.9D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.412955 10 C s 185 3.157069 7 C px 187 2.756956 7 C pz 98 2.710317 4 C px 272 2.188399 10 C px 100 1.866069 4 C pz 111 1.795282 4 C dxx 97 1.705825 4 C s 200 1.663448 7 C dxz 274 1.504569 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630551D+00 MO Center= 1.8D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.684633 2 C s 188 2.559496 7 C s 185 2.001053 7 C px 43 -1.832114 2 C s 272 1.761473 10 C px 273 -1.641539 10 C py 329 1.566108 12 F s 98 1.487712 4 C px 200 -1.476400 7 C dxz 112 -1.463608 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.656013D+00 MO Center= -1.5D-02, -8.0D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.179938 4 C s 43 -3.526889 2 C s 184 -3.388886 7 C s 98 2.803665 4 C px 274 -2.637567 10 C pz 188 -2.420850 7 C s 112 2.369505 4 C dxy 287 2.331380 10 C dxz 187 -2.156265 7 C pz 186 -2.098799 7 C py Vector 322 Occ=0.000000D+00 E= 3.670940D+00 MO Center= -6.6D-01, 4.4D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.139273 4 C s 39 3.917335 2 C s 184 -3.672532 7 C s 40 3.050378 2 C px 43 -2.594123 2 C s 68 -2.229227 3 F s 466 2.218398 17 H s 329 2.112085 12 F s 36 1.989464 2 C px 99 -1.907190 4 C py Vector 323 Occ=0.000000D+00 E= 3.680760D+00 MO Center= -2.4D-01, 2.6D-02, -5.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.289694 7 C s 101 -2.707450 4 C s 115 -2.179234 4 C dyz 274 2.121226 10 C pz 187 2.049714 7 C pz 126 -2.011268 5 F s 287 -1.984905 10 C dxz 466 1.656699 17 H s 10 -1.485806 1 F s 98 -1.425664 4 C px Vector 324 Occ=0.000000D+00 E= 3.696776D+00 MO Center= 1.1D-01, -7.5D-02, -2.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.675687 10 C dyz 97 2.660844 4 C s 271 -2.329048 10 C s 185 1.942715 7 C px 98 1.708262 4 C px 115 -1.596366 4 C dyz 113 1.581716 4 C dxz 43 -1.445022 2 C s 199 1.448329 7 C dxy 287 -1.400225 10 C dxz Vector 325 Occ=0.000000D+00 E= 3.703527D+00 MO Center= -1.9D-01, -8.2D-03, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.976552 4 C s 275 -5.663294 10 C s 112 2.527108 4 C dxy 43 -2.319571 2 C s 186 -2.189397 7 C py 362 1.991537 13 C s 289 -1.825938 10 C dyz 115 1.709370 4 C dyz 286 -1.701827 10 C dxy 185 -1.586812 7 C px Vector 326 Occ=0.000000D+00 E= 3.718980D+00 MO Center= -2.8D-01, -9.2D-02, -4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.386616 7 C s 113 -3.598773 4 C dxz 184 2.939933 7 C s 202 2.244763 7 C dyz 200 -2.025280 7 C dxz 275 -1.691945 10 C s 289 1.633847 10 C dyz 187 1.509312 7 C pz 199 1.327013 7 C dxy 57 1.243842 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.793255D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.829263 7 C s 275 -5.768221 10 C s 199 -2.888992 7 C dxy 198 -2.643144 7 C dxx 290 2.255725 10 C dzz 112 -2.219096 4 C dxy 289 2.102485 10 C dyz 300 -2.098736 11 F s 329 1.846783 12 F s 200 -1.768142 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.824063D+00 MO Center= -9.3D-02, -8.1D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.794312 8 F s 242 -3.763645 9 F s 186 2.812121 7 C py 200 -2.690243 7 C dxz 115 2.242221 4 C dyz 466 2.248763 17 H s 188 2.100048 7 C s 182 2.078314 7 C py 155 -2.030906 6 F s 201 -2.000610 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883630D+00 MO Center= -1.1D-01, -1.4D-02, -4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.687227 2 C s 466 2.308939 17 H s 40 2.163724 2 C px 185 -2.013324 7 C px 242 1.966707 9 F s 358 -1.948956 13 C s 99 -1.757491 4 C py 126 1.764411 5 F s 274 1.749683 10 C pz 213 -1.725127 8 F s Vector 330 Occ=0.000000D+00 E= 3.948947D+00 MO Center= -6.5D-01, 3.0D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.245276 13 C s 275 -3.129939 10 C s 43 2.976756 2 C s 188 -2.890808 7 C s 466 2.556980 17 H s 155 2.517534 6 F s 416 2.483399 15 F s 445 -2.382573 16 F s 126 -2.288364 5 F s 359 -2.170113 13 C px Vector 331 Occ=0.000000D+00 E= 4.001721D+00 MO Center= -1.4D+00, 1.3D+00, -1.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.336065 3 F s 10 -4.206740 1 F s 275 -3.545205 10 C s 14 2.519733 1 F s 72 -2.448910 3 F s 362 2.335800 13 C s 329 -1.954526 12 F s 155 -1.837606 6 F s 38 1.795656 2 C pz 271 1.663452 10 C s Vector 332 Occ=0.000000D+00 E= 4.037568D+00 MO Center= 1.9D-01, -6.0D-01, 1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.485519 14 F s 445 -5.248166 16 F s 101 -4.471381 4 C s 275 -2.886421 10 C s 43 2.725483 2 C s 188 2.495428 7 C s 360 2.366936 13 C py 356 2.351524 13 C py 389 2.301595 14 F py 416 -2.087725 15 F s Vector 333 Occ=0.000000D+00 E= 4.048105D+00 MO Center= -1.4D+00, 7.6D-01, -5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.542314 1 F s 416 3.502548 15 F s 42 -3.120473 2 C pz 271 -3.134917 10 C s 68 -2.055346 3 F s 101 1.984779 4 C s 188 -1.904092 7 C s 387 -1.757593 14 F s 445 -1.569532 16 F s 39 -1.442272 2 C s Vector 334 Occ=0.000000D+00 E= 4.050859D+00 MO Center= 1.5D-01, 2.6D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.158400 15 F s 445 -3.582723 16 F s 184 -2.681807 7 C s 300 2.364670 11 F s 68 2.290166 3 F s 358 -2.102207 13 C s 42 1.664381 2 C pz 359 -1.638848 13 C px 387 -1.632544 14 F s 433 -1.615647 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.097519D+00 MO Center= -6.1D-01, -1.9D-01, -7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.932139 6 F s 275 -4.945338 10 C s 126 -3.642320 5 F s 213 3.645798 8 F s 97 -3.542115 4 C s 362 3.460511 13 C s 329 -3.366130 12 F s 188 2.548649 7 C s 68 -2.082632 3 F s 242 -2.067382 9 F s Vector 336 Occ=0.000000D+00 E= 4.119804D+00 MO Center= -1.0D-01, 3.6D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.998967 4 C s 242 -4.825364 9 F s 188 -4.661792 7 C s 43 -4.098219 2 C s 329 3.270978 12 F s 10 -3.089101 1 F s 126 2.969068 5 F s 68 -2.945981 3 F s 416 2.903236 15 F s 97 -2.734442 4 C s Vector 337 Occ=0.000000D+00 E= 4.127823D+00 MO Center= -1.5D+00, 4.8D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.040968 2 C s 184 3.410399 7 C s 155 -2.186047 6 F s 97 -1.852260 4 C s 101 1.845421 4 C s 199 -1.780686 7 C dxy 53 -1.624256 2 C dxx 35 -1.609166 2 C s 112 -1.468975 4 C dxy 40 1.396617 2 C px Vector 338 Occ=0.000000D+00 E= 4.142861D+00 MO Center= 6.9D-01, -1.3D-01, 7.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.028063 10 C s 188 4.997843 7 C s 300 -4.559228 11 F s 416 4.003915 15 F s 358 -3.733235 13 C s 213 3.114731 8 F s 445 3.087176 16 F s 362 3.036288 13 C s 39 -2.709265 2 C s 271 2.678565 10 C s Vector 339 Occ=0.000000D+00 E= 4.189241D+00 MO Center= 1.7D-01, -2.3D-01, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.685029 11 F s 155 5.392396 6 F s 101 4.887345 4 C s 387 -3.827581 14 F s 68 2.913891 3 F s 275 -2.889514 10 C s 126 -2.701302 5 F s 329 2.674087 12 F s 100 2.405347 4 C pz 272 2.241117 10 C px Vector 340 Occ=0.000000D+00 E= 4.227315D+00 MO Center= 2.0D-01, -2.1D-01, 3.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.862949 9 F s 213 4.712356 8 F s 358 4.287455 13 C s 97 3.881244 4 C s 445 -3.480103 16 F s 43 3.450960 2 C s 10 3.019179 1 F s 387 -2.518960 14 F s 101 -2.485527 4 C s 362 -2.461758 13 C s Vector 341 Occ=0.000000D+00 E= 4.253638D+00 MO Center= 3.9D-01, 2.0D-01, 9.5D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.723887 10 C s 329 -4.202206 12 F s 68 -3.994897 3 F s 300 -3.870126 11 F s 10 -3.450931 1 F s 101 -3.440315 4 C s 155 -3.451668 6 F s 39 2.941844 2 C s 213 -2.291347 8 F s 97 2.111269 4 C s Vector 342 Occ=0.000000D+00 E= 4.276290D+00 MO Center= 2.6D-01, -1.5D-01, 5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.976863 7 C s 445 3.365864 16 F s 97 -3.211062 4 C s 275 -2.822435 10 C s 362 2.623725 13 C s 387 2.591489 14 F s 213 -2.553837 8 F s 188 1.841987 7 C s 130 1.755333 5 F s 10 1.736058 1 F s Vector 343 Occ=0.000000D+00 E= 4.286177D+00 MO Center= 7.6D-03, -2.7D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.513271 4 C s 97 3.473883 4 C s 184 -3.434994 7 C s 329 3.023134 12 F s 126 -2.390668 5 F s 43 -2.304544 2 C s 271 -1.894903 10 C s 188 -1.861828 7 C s 10 -1.698509 1 F s 358 1.559148 13 C s Vector 344 Occ=0.000000D+00 E= 4.312531D+00 MO Center= -1.6D-01, -4.9D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.625951 4 C s 126 6.516322 5 F s 184 -5.041562 7 C s 43 -4.817144 2 C s 97 -4.424353 4 C s 271 4.349730 10 C s 329 -4.127224 12 F s 213 4.017649 8 F s 188 -3.542857 7 C s 155 3.263744 6 F s Vector 345 Occ=0.000000D+00 E= 4.323218D+00 MO Center= -3.1D-02, 7.0D-01, -5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.674844 10 C s 242 4.638213 9 F s 362 -4.336992 13 C s 329 4.000191 12 F s 184 -3.762497 7 C s 271 -2.769256 10 C s 300 2.719324 11 F s 126 -1.955543 5 F s 68 -1.859190 3 F s 101 -1.801568 4 C s Vector 346 Occ=0.000000D+00 E= 4.328676D+00 MO Center= -1.5D-01, -1.4D-01, 7.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.483567 7 C s 184 -7.537452 7 C s 275 -6.988625 10 C s 101 -4.835702 4 C s 242 4.751001 9 F s 213 3.489332 8 F s 445 -3.301526 16 F s 10 -3.266940 1 F s 155 2.321448 6 F s 191 2.065312 7 C pz Vector 347 Occ=0.000000D+00 E= 4.357895D+00 MO Center= 9.3D-02, -1.0D-01, -3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.856913 4 C s 275 -13.165794 10 C s 362 8.813823 13 C s 43 -8.325451 2 C s 188 -3.558859 7 C s 103 3.109696 4 C py 300 -3.096121 11 F s 126 2.853488 5 F s 155 2.823523 6 F s 304 2.697474 11 F s Vector 348 Occ=0.000000D+00 E= 4.369404D+00 MO Center= 5.0D-01, -8.2D-01, -7.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.825850 7 C s 275 -13.134004 10 C s 101 -10.819194 4 C s 213 4.955404 8 F s 217 -3.312038 8 F s 242 3.072893 9 F s 191 3.055956 7 C pz 102 -2.588563 4 C px 246 -2.499157 9 F s 271 -2.457634 10 C s Vector 349 Occ=0.000000D+00 E= 4.380957D+00 MO Center= 3.1D-01, -1.3D-01, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.551379 7 C s 271 3.341864 10 C s 300 -3.301459 11 F s 213 -3.215214 8 F s 242 2.997687 9 F s 275 -2.903727 10 C s 97 -2.843436 4 C s 449 2.463586 16 F s 445 -2.396625 16 F s 101 2.351175 4 C s Vector 350 Occ=0.000000D+00 E= 4.406479D+00 MO Center= -6.8D-02, -7.5D-02, -1.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.525958 10 C s 362 -4.647299 13 C s 242 -3.554451 9 F s 271 3.168235 10 C s 358 -2.981630 13 C s 184 2.611878 7 C s 188 2.610713 7 C s 43 -2.496993 2 C s 126 -2.462890 5 F s 97 2.164469 4 C s Vector 351 Occ=0.000000D+00 E= 4.418927D+00 MO Center= -4.5D-01, 3.0D-01, -1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.910372 4 C s 275 -6.461738 10 C s 43 -5.976642 2 C s 97 3.740207 4 C s 329 -3.019523 12 F s 188 2.657799 7 C s 39 -2.449865 2 C s 130 -2.349891 5 F s 213 -2.298787 8 F s 126 2.240820 5 F s Vector 352 Occ=0.000000D+00 E= 4.429325D+00 MO Center= -1.0D-01, 2.3D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.181845 10 C s 362 -5.650490 13 C s 101 5.504926 4 C s 329 5.217066 12 F s 43 -4.816486 2 C s 126 4.679893 5 F s 333 -4.004068 12 F s 130 -3.573011 5 F s 184 -3.158656 7 C s 188 2.237359 7 C s Vector 353 Occ=0.000000D+00 E= 4.478220D+00 MO Center= -2.5D-01, 1.1D-02, -6.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.232623 2 C s 101 -2.228935 4 C s 97 1.897572 4 C s 213 1.870641 8 F s 362 -1.831989 13 C s 275 1.780119 10 C s 358 -1.783470 13 C s 271 -1.766622 10 C s 184 -1.755750 7 C s 181 -1.665563 7 C px Vector 354 Occ=0.000000D+00 E= 4.860930D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.639977 4 C s 43 -5.611512 2 C s 188 -2.387521 7 C s 184 1.544852 7 C s 275 -1.488834 10 C s 36 -1.419295 2 C px 103 1.366944 4 C py 467 1.345310 17 H s 469 -1.205894 17 H px 97 -1.041791 4 C s Vector 355 Occ=0.000000D+00 E= 6.300695D+00 MO Center= 1.1D+00, -7.8D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.081855 7 C s 101 -2.266398 4 C s 278 1.960277 10 C pz 362 -1.848092 13 C s 43 1.262824 2 C s 275 -1.193963 10 C s 190 0.945492 7 C py 384 0.888144 14 F px 271 0.879532 10 C s 380 -0.716090 14 F px Vector 356 Occ=0.000000D+00 E= 6.313343D+00 MO Center= 3.0D-01, -4.3D-01, 3.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.705124 10 C s 188 -1.525005 7 C s 43 1.369189 2 C s 103 -0.845930 4 C py 97 -0.816904 4 C s 213 -0.761342 8 F s 101 -0.688421 4 C s 414 -0.690594 15 F py 189 0.674130 7 C px 362 -0.670401 13 C s Vector 357 Occ=0.000000D+00 E= 6.322730D+00 MO Center= -3.6D-01, 9.8D-01, -8.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.589158 7 C s 43 2.569918 2 C s 39 1.870225 2 C s 97 -1.501879 4 C s 101 -1.277417 4 C s 275 0.868924 10 C s 14 -0.821869 1 F s 362 0.824495 13 C s 191 -0.807402 7 C pz 67 0.794130 3 F pz Vector 358 Occ=0.000000D+00 E= 6.330794D+00 MO Center= -3.6D-01, 2.7D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.954581 2 C s 188 -1.124963 7 C s 184 -0.958294 7 C s 72 -0.796960 3 F s 43 0.759416 2 C s 443 -0.691704 16 F py 41 0.671534 2 C py 35 -0.607701 2 C s 14 -0.574438 1 F s 439 0.552899 16 F py Vector 359 Occ=0.000000D+00 E= 6.333841D+00 MO Center= 5.5D-01, -1.8D-01, 1.6D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.467609 10 C s 362 -2.291756 13 C s 43 -2.146237 2 C s 188 1.723610 7 C s 97 -1.317561 4 C s 360 -1.150155 13 C py 189 -1.053769 7 C px 391 -0.965427 14 F s 449 0.892386 16 F s 414 -0.871916 15 F py Vector 360 Occ=0.000000D+00 E= 6.343682D+00 MO Center= -4.3D-02, 3.2D-01, 3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.220869 7 C s 39 -2.502503 2 C s 275 -2.445934 10 C s 43 -1.885649 2 C s 101 -1.403865 4 C s 102 -1.257517 4 C px 278 1.038898 10 C pz 184 0.999971 7 C s 276 0.755802 10 C px 35 0.701644 2 C s Vector 361 Occ=0.000000D+00 E= 6.354860D+00 MO Center= 4.2D-01, 3.3D-02, 9.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.467536 10 C s 188 -3.108926 7 C s 362 -3.124300 13 C s 101 2.575974 4 C s 358 -2.536867 13 C s 184 1.481877 7 C s 43 -1.351404 2 C s 365 0.921391 13 C pz 391 0.925462 14 F s 449 0.893547 16 F s Vector 362 Occ=0.000000D+00 E= 6.366657D+00 MO Center= -6.1D-01, -1.8D-02, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.047311 10 C s 101 -3.677522 4 C s 189 -2.994064 7 C px 278 -1.947593 10 C pz 191 -1.730881 7 C pz 102 -1.432319 4 C px 97 1.378958 4 C s 188 -1.255950 7 C s 39 -1.232667 2 C s 43 -1.040797 2 C s Vector 363 Occ=0.000000D+00 E= 6.380416D+00 MO Center= 7.7D-02, 1.3D-01, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.521488 4 C s 188 -3.393369 7 C s 102 1.545814 4 C px 189 1.306514 7 C px 358 1.158204 13 C s 43 -1.071447 2 C s 184 1.074699 7 C s 97 -0.870125 4 C s 39 0.752590 2 C s 7 0.745409 1 F px Vector 364 Occ=0.000000D+00 E= 6.399057D+00 MO Center= 3.7D-02, -3.9D-02, -2.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.603624 10 C s 188 -2.278201 7 C s 362 -1.650944 13 C s 101 -1.166252 4 C s 191 -1.024706 7 C pz 449 -0.975571 16 F s 359 -0.935149 13 C px 189 -0.827797 7 C px 130 0.799755 5 F s 384 -0.720232 14 F px Vector 365 Occ=0.000000D+00 E= 6.400003D+00 MO Center= 3.1D-01, 2.7D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.400290 4 C s 188 -2.406259 7 C s 97 -1.881810 4 C s 39 1.698680 2 C s 362 -1.508370 13 C s 358 -1.286092 13 C s 43 -1.051668 2 C s 102 0.779711 4 C px 189 0.773148 7 C px 272 -0.773969 10 C px Vector 366 Occ=0.000000D+00 E= 6.405324D+00 MO Center= 2.6D-01, 2.1D-01, 9.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.609154 7 C s 275 -2.479846 10 C s 101 -2.322143 4 C s 271 1.853300 10 C s 391 1.149818 14 F s 43 1.105081 2 C s 360 1.110211 13 C py 362 0.987455 13 C s 358 -0.891309 13 C s 329 -0.780303 12 F s Vector 367 Occ=0.000000D+00 E= 6.409944D+00 MO Center= -1.6D-02, -1.3D-02, -5.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.093239 13 C s 275 1.546741 10 C s 271 -1.487149 10 C s 188 -1.092354 7 C s 184 0.987201 7 C s 101 0.934027 4 C s 354 -0.886759 13 C s 420 -0.828393 15 F s 39 0.794298 2 C s 43 -0.775706 2 C s Vector 368 Occ=0.000000D+00 E= 6.417134D+00 MO Center= -4.0D-02, -2.3D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.824067 4 C s 188 -2.875686 7 C s 275 2.866149 10 C s 43 -1.574289 2 C s 358 1.289105 13 C s 362 -1.214284 13 C s 184 -1.102951 7 C s 102 0.893097 4 C px 187 -0.878733 7 C pz 449 -0.881248 16 F s Vector 369 Occ=0.000000D+00 E= 6.422212D+00 MO Center= -3.4D-01, -5.0D-01, -6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.266297 4 C s 188 -2.047115 7 C s 102 1.294898 4 C px 271 -1.000018 10 C s 362 -1.003845 13 C s 130 -0.934671 5 F s 189 0.903029 7 C px 152 -0.868238 6 F px 43 -0.848467 2 C s 98 -0.841282 4 C px Vector 370 Occ=0.000000D+00 E= 6.435810D+00 MO Center= 2.0D-01, -1.7D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.637894 7 C s 362 -1.773596 13 C s 101 1.563812 4 C s 184 -1.536558 7 C s 43 -1.428753 2 C s 130 -1.192608 5 F s 333 -1.173921 12 F s 100 1.124127 4 C pz 273 1.098601 10 C py 278 0.888893 10 C pz Vector 371 Occ=0.000000D+00 E= 6.447357D+00 MO Center= 5.9D-01, -2.5D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.511678 10 C s 188 -3.152979 7 C s 101 1.968676 4 C s 97 -1.778102 4 C s 271 -1.612054 10 C s 362 -1.358368 13 C s 187 1.228772 7 C pz 246 0.976079 9 F s 186 0.948218 7 C py 43 -0.942368 2 C s Vector 372 Occ=0.000000D+00 E= 6.456245D+00 MO Center= 5.3D-01, -2.5D-01, 7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.908524 13 C s 43 -1.798250 2 C s 362 1.600531 13 C s 333 -1.379433 12 F s 354 -1.237582 13 C s 449 -1.237816 16 F s 275 1.203869 10 C s 101 1.151678 4 C s 246 -1.118423 9 F s 272 0.971964 10 C px Vector 373 Occ=0.000000D+00 E= 6.462887D+00 MO Center= -1.4D-01, 1.1D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.408631 4 C s 275 -2.960519 10 C s 43 -2.438725 2 C s 39 2.162426 2 C s 362 2.042845 13 C s 271 1.565608 10 C s 103 1.440717 4 C py 272 -1.324544 10 C px 358 -1.256455 13 C s 99 -1.213332 4 C py Vector 374 Occ=0.000000D+00 E= 6.506854D+00 MO Center= -7.2D-01, 3.2D-01, 8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.733104 4 C s 188 -5.396093 7 C s 275 3.846544 10 C s 184 2.798281 7 C s 362 -1.850199 13 C s 43 -1.638699 2 C s 445 1.363293 16 F s 39 1.227448 2 C s 102 1.101683 4 C px 155 -1.092560 6 F s Vector 375 Occ=0.000000D+00 E= 6.519604D+00 MO Center= -4.3D-01, -1.9D-01, -7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.646937 7 C s 97 3.467422 4 C s 275 -3.049381 10 C s 271 2.688739 10 C s 184 -2.402750 7 C s 101 -2.340060 4 C s 39 -1.817984 2 C s 130 -1.366272 5 F s 358 -1.303661 13 C s 191 1.174907 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528027D+00 MO Center= 7.6D-01, 5.0D-02, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.410269 10 C s 101 -1.334464 4 C s 185 1.340906 7 C px 362 -1.269237 13 C s 186 1.084699 7 C py 159 1.015419 6 F s 246 -0.986337 9 F s 188 -0.962516 7 C s 278 0.919425 10 C pz 328 -0.917145 12 F pz Vector 377 Occ=0.000000D+00 E= 6.547554D+00 MO Center= -5.4D-01, -2.5D-01, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.590359 4 C s 362 -4.146890 13 C s 275 3.718700 10 C s 43 -3.327690 2 C s 188 2.995416 7 C s 97 2.874701 4 C s 217 -2.280751 8 F s 184 1.974971 7 C s 39 1.832264 2 C s 130 -1.664845 5 F s Vector 378 Occ=0.000000D+00 E= 6.558931D+00 MO Center= 3.8D-01, -3.3D-01, -3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.313306 10 C s 362 -4.496999 13 C s 188 3.159140 7 C s 184 2.659800 7 C s 101 -2.485669 4 C s 271 1.793093 10 C s 358 -1.635355 13 C s 278 1.579112 10 C pz 333 -1.586880 12 F s 246 -1.556145 9 F s Vector 379 Occ=0.000000D+00 E= 6.574796D+00 MO Center= -3.6D-02, -2.2D-01, -7.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.729271 7 C s 97 3.564209 4 C s 275 -3.262282 10 C s 188 -2.881392 7 C s 271 -2.722649 10 C s 101 2.424151 4 C s 189 1.824975 7 C px 43 1.654540 2 C s 304 1.624001 11 F s 39 1.526087 2 C s Vector 380 Occ=0.000000D+00 E= 6.583122D+00 MO Center= 1.2D+00, -4.0D-02, -2.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.079953 10 C s 188 -7.705529 7 C s 271 4.811336 10 C s 184 -4.087306 7 C s 101 3.572370 4 C s 362 -3.152214 13 C s 333 -1.600312 12 F s 304 -1.481710 11 F s 267 -1.324822 10 C s 191 -1.147179 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618838D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.291340 4 C s 43 -5.412514 2 C s 39 -4.877085 2 C s 97 3.909753 4 C s 103 1.404070 4 C py 184 1.289231 7 C s 358 1.246488 13 C s 14 1.200319 1 F s 271 -1.202361 10 C s 186 1.147951 7 C py Vector 382 Occ=0.000000D+00 E= 6.740800D+00 MO Center= -1.3D+00, 1.2D+00, -6.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.294625 7 C s 275 -2.091094 10 C s 271 -1.569226 10 C s 101 1.489072 4 C s 184 1.393423 7 C s 97 1.365449 4 C s 43 -1.218754 2 C s 9 1.003890 1 F pz 39 -0.980290 2 C s 5 -0.745303 1 F pz Vector 383 Occ=0.000000D+00 E= 6.780756D+00 MO Center= 6.0D-01, -6.2D-01, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.307081 4 C s 385 -1.101656 14 F py 97 1.033123 4 C s 188 -0.828370 7 C s 360 0.827676 13 C py 381 0.813650 14 F py 356 -0.663182 13 C py 391 0.640877 14 F s 273 -0.630174 10 C py 329 0.567115 12 F s Vector 384 Occ=0.000000D+00 E= 6.817518D+00 MO Center= 2.6D-01, -4.0D-01, -3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.872975 4 C pz 273 -0.768153 10 C py 329 0.676452 12 F s 290 0.665367 10 C dzz 211 -0.659311 8 F py 297 -0.632752 11 F px 185 -0.623838 7 C px 104 0.589179 4 C pz 155 0.576997 6 F s 39 -0.570572 2 C s Vector 385 Occ=0.000000D+00 E= 6.828334D+00 MO Center= 3.9D-01, -3.7D-02, 1.8D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.107731 7 C s 184 1.899138 7 C s 358 -1.260859 13 C s 101 -1.179751 4 C s 362 -1.102560 13 C s 442 -1.021265 16 F px 271 0.964853 10 C s 180 -0.885738 7 C s 186 -0.865057 7 C py 355 -0.861298 13 C px Vector 386 Occ=0.000000D+00 E= 6.880436D+00 MO Center= 1.3D-01, -8.1D-02, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.769605 7 C s 101 -2.904536 4 C s 275 -2.255474 10 C s 184 0.999009 7 C s 43 0.971960 2 C s 115 -0.807610 4 C dyz 297 -0.724892 11 F px 200 0.661662 7 C dxz 327 0.663647 12 F py 276 0.654065 10 C px Vector 387 Occ=0.000000D+00 E= 6.936825D+00 MO Center= 5.1D-01, -4.1D-01, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.142570 2 C s 358 -1.037352 13 C s 211 0.906899 8 F py 362 0.757903 13 C s 288 0.743358 10 C dyy 99 0.723120 4 C py 241 -0.724178 9 F pz 190 -0.707479 7 C py 327 0.693892 12 F py 189 -0.664643 7 C px Vector 388 Occ=0.000000D+00 E= 8.669244D+00 MO Center= 8.3D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.597626 13 C s 271 -9.839888 10 C s 184 3.267182 7 C s 354 3.279927 13 C s 372 -3.061665 13 C dxx 375 -3.063843 13 C dyy 377 -3.005947 13 C dzz 366 -2.502646 13 C dxx 369 -2.502410 13 C dyy 371 -2.458470 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.676980D+00 MO Center= 1.5D-02, -3.3D-01, -4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.470631 7 C s 97 -8.633914 4 C s 358 -4.362714 13 C s 271 -4.180935 10 C s 180 2.844920 7 C s 203 -2.808779 7 C dzz 198 -2.775114 7 C dxx 201 -2.754330 7 C dyy 195 -2.245987 7 C dyy 197 -2.226438 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.700067D+00 MO Center= -1.2D+00, 6.6D-01, -7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.651832 2 C s 97 -6.515628 4 C s 271 4.418556 10 C s 184 -3.865127 7 C s 35 3.418007 2 C s 53 -3.031061 2 C dxx 58 -2.882603 2 C dzz 56 -2.864724 2 C dyy 101 -2.590244 4 C s 47 -2.498008 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.721611D+00 MO Center= -6.0D-01, 2.4D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.835601 4 C s 271 -5.418650 10 C s 39 5.174421 2 C s 358 -3.647241 13 C s 35 3.146868 2 C s 93 2.773798 4 C s 267 -2.198584 10 C s 101 -2.139221 4 C s 114 -2.108417 4 C dyy 116 -2.093492 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.771949D+00 MO Center= 2.7D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.617673 7 C s 271 6.431487 10 C s 97 4.257718 4 C s 180 3.301941 7 C s 267 3.094634 10 C s 93 2.520417 4 C s 192 -1.945624 7 C dxx 197 -1.925974 7 C dzz 198 -1.929795 7 C dxx 203 -1.909477 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983826D+00 MO Center= 4.0D-01, -3.4D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.628157 4 C s 188 -1.292866 7 C s 275 1.035634 10 C s 397 -0.954511 14 F dxz 39 -0.888857 2 C s 457 0.778010 16 F dyz 271 0.733310 10 C s 184 -0.680277 7 C s 101 0.612444 4 C s 428 -0.588844 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.992831D+00 MO Center= 8.0D-01, -7.2D-01, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.786989 4 C s 428 -0.734613 15 F dyz 188 0.627317 7 C s 39 -0.597001 2 C s 395 0.557327 14 F dxx 400 -0.530887 14 F dzz 251 -0.511255 9 F dxy 271 0.502172 10 C s 425 0.499133 15 F dxy 223 0.469793 8 F dxz Vector 395 Occ=0.000000D+00 E= 9.008473D+00 MO Center= 1.7D-01, 1.4D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.289803 2 C s 188 -1.151317 7 C s 358 -1.068629 13 C s 184 -0.858412 7 C s 457 0.825414 16 F dyz 425 0.687308 15 F dxy 454 0.628596 16 F dxy 97 -0.591546 4 C s 14 -0.581501 1 F s 271 0.574912 10 C s Vector 396 Occ=0.000000D+00 E= 9.010029D+00 MO Center= -1.0D+00, -2.6D-01, -8.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.173079 7 C s 97 1.133633 4 C s 39 -0.930494 2 C s 101 0.743852 4 C s 136 -0.651186 5 F dxz 138 0.652622 5 F dyz 167 0.599628 6 F dyz 187 -0.545891 7 C pz 184 -0.530434 7 C s 165 -0.450776 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010547D+00 MO Center= 1.8D-01, 1.9D-01, -7.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -0.731798 13 C s 78 0.671104 3 F dxz 39 -0.609083 2 C s 312 0.545512 11 F dyz 425 -0.495460 15 F dxy 271 0.475645 10 C s 20 0.405079 1 F dxz 273 -0.383317 10 C py 254 -0.368388 9 F dyz 329 0.369296 12 F s Vector 398 Occ=0.000000D+00 E= 9.020941D+00 MO Center= 7.9D-01, 1.7D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.276467 13 C s 39 1.072358 2 C s 97 1.002045 4 C s 188 0.998687 7 C s 312 -0.947314 11 F dyz 339 0.873831 12 F dxz 362 -0.803334 13 C s 275 0.621592 10 C s 213 0.555224 8 F s 318 0.461637 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023915D+00 MO Center= 1.4D-02, -1.9D-01, -5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.844896 7 C s 251 -0.804051 9 F dxy 39 0.768970 2 C s 101 0.739791 4 C s 275 0.617716 10 C s 126 0.593761 5 F s 271 0.547892 10 C s 223 0.527366 8 F dxz 358 0.524664 13 C s 329 0.486812 12 F s Vector 400 Occ=0.000000D+00 E= 9.025619D+00 MO Center= 8.5D-01, -2.7D-01, 3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.009729 4 C s 223 0.673695 8 F dxz 188 0.662482 7 C s 312 -0.635267 11 F dyz 35 0.503868 2 C s 426 0.500385 15 F dxz 184 0.497499 7 C s 362 -0.493102 13 C s 425 -0.486877 15 F dxy 164 0.473414 6 F dxy Vector 401 Occ=0.000000D+00 E= 9.067968D+00 MO Center= -2.3D-01, 6.0D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.795720 10 C s 80 0.589753 3 F dyz 362 0.544801 13 C s 39 -0.493819 2 C s 77 0.480454 3 F dxy 72 0.465482 3 F s 101 -0.466261 4 C s 285 -0.452205 10 C dxx 19 -0.436781 1 F dxy 164 0.437687 6 F dxy Vector 402 Occ=0.000000D+00 E= 9.083368D+00 MO Center= -2.2D-01, -2.9D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.045559 10 C s 358 0.877060 13 C s 135 0.587082 5 F dxy 251 -0.520398 9 F dxy 362 -0.471679 13 C s 39 -0.461530 2 C s 187 -0.438507 7 C pz 164 -0.435145 6 F dxy 136 0.425396 5 F dxz 267 0.425015 10 C s Vector 403 Occ=0.000000D+00 E= 9.087320D+00 MO Center= -2.3D-01, 7.1D-01, -6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.215005 10 C s 275 1.055311 10 C s 77 0.798848 3 F dxy 101 0.783026 4 C s 43 -0.777962 2 C s 80 0.608789 3 F dyz 19 -0.603965 1 F dxy 362 -0.599689 13 C s 180 -0.542316 7 C s 39 0.504452 2 C s Vector 404 Occ=0.000000D+00 E= 9.097945D+00 MO Center= 4.4D-01, -6.2D-01, 1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.903438 14 F dxy 397 0.862234 14 F dxz 39 -0.618891 2 C s 180 0.582048 7 C s 402 -0.457546 14 F dxy 403 -0.445991 14 F dxz 454 -0.445223 16 F dxy 428 -0.426865 15 F dyz 271 0.421320 10 C s 358 -0.410661 13 C s Vector 405 Occ=0.000000D+00 E= 9.106159D+00 MO Center= 2.8D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.032247 7 C s 39 -0.901699 2 C s 455 0.677914 16 F dxz 101 -0.635556 4 C s 275 0.607256 10 C s 180 0.575436 7 C s 271 0.523759 10 C s 362 -0.514358 13 C s 339 -0.503827 12 F dxz 77 0.466916 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114668D+00 MO Center= -8.7D-01, 3.2D-01, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.561701 13 C s 184 0.820094 7 C s 97 -0.786317 4 C s 19 0.724475 1 F dxy 180 -0.641445 7 C s 43 0.550680 2 C s 185 -0.503154 7 C px 466 0.498074 17 H s 333 -0.479121 12 F s 135 -0.411567 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119380D+00 MO Center= -6.2D-01, 3.2D-01, -6.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.210095 4 C s 19 -1.000784 1 F dxy 358 -0.831653 13 C s 164 -0.772398 6 F dxy 362 -0.772306 13 C s 275 0.760427 10 C s 271 0.604599 10 C s 25 0.521878 1 F dxy 77 -0.510844 3 F dxy 101 0.511363 4 C s Vector 408 Occ=0.000000D+00 E= 9.126062D+00 MO Center= 6.1D-01, -2.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.670044 4 C s 358 -1.624285 13 C s 271 1.299237 10 C s 93 0.654817 4 C s 354 0.639107 13 C s 362 -0.549709 13 C s 189 0.544219 7 C px 184 0.500633 7 C s 372 0.501656 13 C dxx 43 -0.492583 2 C s Vector 409 Occ=0.000000D+00 E= 9.133755D+00 MO Center= -2.9D-01, -1.9D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.312454 10 C s 101 1.023754 4 C s 362 -0.744610 13 C s 338 -0.696906 12 F dxy 188 -0.662071 7 C s 43 -0.632504 2 C s 39 -0.600717 2 C s 97 -0.566484 4 C s 223 -0.524513 8 F dxz 100 -0.496056 4 C pz Vector 410 Occ=0.000000D+00 E= 9.141087D+00 MO Center= 7.4D-01, 1.6D-01, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.435077 10 C s 43 0.778056 2 C s 186 -0.724747 7 C py 39 0.710256 2 C s 309 -0.712222 11 F dxy 251 0.698627 9 F dxy 252 0.647761 9 F dxz 362 -0.628455 13 C s 225 0.604985 8 F dyz 101 -0.566362 4 C s Vector 411 Occ=0.000000D+00 E= 9.148214D+00 MO Center= 2.9D-01, -1.7D-01, 4.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.299346 13 C s 354 -0.902661 13 C s 184 -0.887223 7 C s 164 -0.664967 6 F dxy 271 -0.641021 10 C s 35 -0.618327 2 C s 188 0.604644 7 C s 339 -0.534964 12 F dxz 43 -0.450170 2 C s 39 0.446807 2 C s Vector 412 Occ=0.000000D+00 E= 9.149278D+00 MO Center= -2.9D-01, 2.6D-01, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.435242 4 C s 43 -0.708994 2 C s 93 -0.673208 4 C s 39 -0.649287 2 C s 77 -0.618535 3 F dxy 114 -0.530103 4 C dyy 20 0.474058 1 F dxz 304 0.468486 11 F s 19 -0.451977 1 F dxy 116 -0.443843 4 C dzz Vector 413 Occ=0.000000D+00 E= 9.162707D+00 MO Center= -6.0D-01, 7.7D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.665051 4 C s 39 -1.233456 2 C s 97 1.161399 4 C s 358 0.745110 13 C s 43 -0.655036 2 C s 42 -0.609049 2 C pz 338 -0.582674 12 F dxy 188 -0.560293 7 C s 19 -0.551518 1 F dxy 184 0.512625 7 C s Vector 414 Occ=0.000000D+00 E= 9.173330D+00 MO Center= 2.2D-01, -2.6D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.868457 10 C s 267 -1.236770 10 C s 275 1.150010 10 C s 39 0.637650 2 C s 333 -0.574991 12 F s 304 -0.552032 11 F s 285 -0.518732 10 C dxx 288 -0.518542 10 C dyy 184 -0.494060 7 C s 425 0.475490 15 F dxy Vector 415 Occ=0.000000D+00 E= 9.183557D+00 MO Center= -3.2D-01, 1.0D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.901737 7 C s 97 -1.396597 4 C s 100 -1.044986 4 C pz 358 -0.836549 13 C s 101 0.759172 4 C s 180 -0.761883 7 C s 273 0.705574 10 C py 275 0.579546 10 C s 188 -0.568833 7 C s 309 -0.569141 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186506D+00 MO Center= 1.8D-01, 6.5D-02, -1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.288923 7 C s 271 -1.889485 10 C s 97 -1.434844 4 C s 180 -1.432913 7 C s 201 -0.797197 7 C dyy 198 -0.778113 7 C dxx 203 -0.754138 7 C dzz 272 0.756597 10 C px 339 0.667499 12 F dxz 217 -0.639879 8 F s Vector 417 Occ=0.000000D+00 E= 9.216131D+00 MO Center= 1.2D-01, -1.1D-01, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.981272 2 C s 358 -1.746064 13 C s 271 -1.577835 10 C s 97 1.166056 4 C s 186 -0.915779 7 C py 275 -0.809763 10 C s 35 -0.749993 2 C s 187 0.752085 7 C pz 254 -0.686825 9 F dyz 213 -0.651925 8 F s Vector 418 Occ=0.000000D+00 E= 9.221990D+00 MO Center= 2.6D-01, -4.3D-01, -1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.673249 4 C s 188 2.350884 7 C s 271 2.252942 10 C s 101 -0.987966 4 C s 223 0.891008 8 F dxz 93 -0.865540 4 C s 155 -0.794120 6 F s 300 -0.702604 11 F s 275 -0.696523 10 C s 358 -0.696289 13 C s Vector 419 Occ=0.000000D+00 E= 9.226578D+00 MO Center= 7.8D-02, -2.1D-01, 8.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.821106 10 C s 97 -1.671374 4 C s 358 -1.497212 13 C s 267 -1.054951 10 C s 275 -1.056582 10 C s 101 1.013524 4 C s 242 0.781832 9 F s 213 -0.749449 8 F s 185 -0.742000 7 C px 186 -0.726175 7 C py Vector 420 Occ=0.000000D+00 E= 9.242005D+00 MO Center= 5.2D-01, -2.3D-01, 1.7D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.825373 10 C s 97 -1.641107 4 C s 184 1.392184 7 C s 457 -0.858637 16 F dyz 275 0.839598 10 C s 359 0.750498 13 C px 399 0.714411 14 F dyz 267 -0.592696 10 C s 420 -0.594002 15 F s 101 -0.581310 4 C s Vector 421 Occ=0.000000D+00 E= 9.259606D+00 MO Center= 7.3D-01, -1.5D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.040258 7 C s 275 0.938933 10 C s 455 0.847800 16 F dxz 428 0.755252 15 F dyz 329 0.708529 12 F s 271 -0.650712 10 C s 188 -0.639564 7 C s 399 -0.581201 14 F dyz 396 0.566202 14 F dxy 300 -0.523263 11 F s Vector 422 Occ=0.000000D+00 E= 9.299564D+00 MO Center= -9.5D-01, 8.7D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.678606 2 C s 97 1.623354 4 C s 271 -1.201868 10 C s 78 0.719104 3 F dxz 93 -0.714865 4 C s 80 -0.704062 3 F dyz 275 0.696389 10 C s 40 0.631637 2 C px 101 0.590935 4 C s 20 -0.570868 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.308054D+00 MO Center= -1.1D+00, 2.8D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.081686 10 C s 184 -1.652202 7 C s 97 1.339333 4 C s 358 -1.268800 13 C s 20 -0.713375 1 F dxz 267 -0.566986 10 C s 180 0.560581 7 C s 225 0.558382 8 F dyz 19 -0.531013 1 F dxy 93 -0.507378 4 C s Vector 424 Occ=0.000000D+00 E= 9.318583D+00 MO Center= 1.9D-01, 2.4D-02, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.634501 7 C s 39 -0.731782 2 C s 274 0.700270 10 C pz 341 -0.644629 12 F dyz 271 -0.571104 10 C s 180 -0.564560 7 C s 97 -0.553514 4 C s 20 0.532615 1 F dxz 187 0.529834 7 C pz 310 -0.519776 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340213D+00 MO Center= 4.4D-01, 1.9D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.135661 7 C s 97 -1.026725 4 C s 341 0.883995 12 F dyz 362 -0.629450 13 C s 347 -0.572447 12 F dyz 358 0.571211 13 C s 101 0.533601 4 C s 180 -0.529280 7 C s 310 -0.529763 11 F dxz 225 -0.526129 8 F dyz Vector 426 Occ=0.000000D+00 E= 9.374316D+00 MO Center= 2.5D-01, -3.7D-01, 3.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.347417 7 C s 271 1.572885 10 C s 39 -1.545449 2 C s 358 -1.153519 13 C s 180 -1.010883 7 C s 310 0.841393 11 F dxz 267 -0.781042 10 C s 35 0.645924 2 C s 43 -0.569784 2 C s 165 0.556019 6 F dxz Vector 427 Occ=0.000000D+00 E= 9.425846D+00 MO Center= 7.2D-01, -3.4D-01, 9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.592302 10 C s 184 -2.234701 7 C s 97 -1.518558 4 C s 39 1.284161 2 C s 267 -1.193375 10 C s 180 1.050903 7 C s 399 -0.689015 14 F dyz 310 -0.679197 11 F dxz 358 0.624727 13 C s 198 0.556823 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432604D+00 MO Center= 1.3D-01, 2.9D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.178256 4 C s 271 -1.137143 10 C s 184 0.936379 7 C s 188 -0.889531 7 C s 275 -0.869203 10 C s 289 -0.748430 10 C dyz 185 -0.724215 7 C px 310 -0.664177 11 F dxz 55 -0.659572 2 C dxz 115 0.598541 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.455941D+00 MO Center= 7.1D-01, -3.4D-01, -2.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.125320 4 C s 358 1.212143 13 C s 184 -1.082124 7 C s 222 -1.043768 8 F dxy 341 -0.979307 12 F dyz 271 -0.969623 10 C s 93 -0.887674 4 C s 228 0.717204 8 F dxy 347 0.676503 12 F dyz 188 0.603047 7 C s Vector 430 Occ=0.000000D+00 E= 9.513868D+00 MO Center= -5.2D-01, -1.3D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.755340 7 C s 275 -1.255467 10 C s 115 1.108465 4 C dyz 113 -0.842621 4 C dxz 39 -0.784090 2 C s 57 0.688314 2 C dyz 199 0.665927 7 C dxy 271 0.653076 10 C s 200 -0.640726 7 C dxz 55 -0.590906 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549941D+00 MO Center= -7.7D-01, 1.3D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.057510 4 C s 39 -1.999801 2 C s 188 1.912263 7 C s 184 -1.875011 7 C s 101 -1.154887 4 C s 358 -0.957667 13 C s 271 0.887679 10 C s 116 -0.878373 4 C dzz 58 0.784695 2 C dzz 165 -0.758638 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580011D+00 MO Center= 4.3D-01, 4.6D-01, -6.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.890344 10 C s 271 -1.221775 10 C s 101 -1.110536 4 C s 358 1.066972 13 C s 97 0.933590 4 C s 188 -0.914011 7 C s 184 0.854391 7 C s 286 -0.844093 10 C dxy 338 0.829703 12 F dxy 39 -0.776149 2 C s Vector 433 Occ=0.000000D+00 E= 9.603423D+00 MO Center= 1.0D-01, 1.8D-01, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.474214 4 C s 39 -1.061467 2 C s 338 -0.823277 12 F dxy 225 -0.797826 8 F dyz 286 0.787615 10 C dxy 202 0.729198 7 C dyz 271 -0.724949 10 C s 344 0.635359 12 F dxy 231 0.611428 8 F dyz 267 0.612528 10 C s Vector 434 Occ=0.000000D+00 E= 9.608865D+00 MO Center= -5.0D-01, -2.4D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.260322 4 C s 200 0.990060 7 C dxz 112 -0.933946 4 C dxy 113 0.825862 4 C dxz 93 -0.798950 4 C s 39 -0.700247 2 C s 202 -0.685614 7 C dyz 289 -0.673917 10 C dyz 225 0.651991 8 F dyz 252 -0.551047 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657070D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.359670 13 C s 373 -1.269564 13 C dxy 396 0.938748 14 F dxy 416 0.909058 15 F s 372 -0.894035 13 C dxx 402 -0.753220 14 F dxy 290 0.725114 10 C dzz 287 0.671780 10 C dxz 426 -0.629963 15 F dxz 419 -0.584629 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674650D+00 MO Center= 5.6D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.222309 13 C dyz 455 1.017810 16 F dxz 289 0.861012 10 C dyz 461 -0.855260 16 F dxz 184 0.842936 7 C s 399 -0.844608 14 F dyz 445 0.831260 16 F s 387 -0.793003 14 F s 287 -0.727762 10 C dxz 405 0.704892 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737119D+00 MO Center= -5.6D-02, -6.9D-02, 5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.692194 13 C s 184 2.755873 7 C s 271 -2.379010 10 C s 275 2.267533 10 C s 97 -1.604701 4 C s 362 -1.528227 13 C s 39 1.488826 2 C s 375 -1.352119 13 C dyy 101 -1.285799 4 C s 445 1.255527 16 F s Vector 438 Occ=0.000000D+00 E= 9.756705D+00 MO Center= -5.8D-01, 2.9D-01, 6.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.746922 13 C s 39 -2.972562 2 C s 275 2.073310 10 C s 97 1.542875 4 C s 271 -1.475832 10 C s 362 -1.350849 13 C s 375 -1.325050 13 C dyy 68 -1.284209 3 F s 372 -1.253064 13 C dxx 387 1.125666 14 F s Vector 439 Occ=0.000000D+00 E= 9.775398D+00 MO Center= -1.3D+00, 1.6D+00, -6.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.047389 1 F s 101 1.708472 4 C s 68 -1.635889 3 F s 42 -1.618512 2 C pz 100 -1.252646 4 C pz 43 -1.155481 2 C s 188 1.153556 7 C s 38 -1.140551 2 C pz 22 -1.116001 1 F dyz 57 -1.114801 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798473D+00 MO Center= 3.7D-01, -8.5D-02, -8.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.002224 11 F s 275 -1.651724 10 C s 362 1.634215 13 C s 188 -1.623220 7 C s 329 -1.538364 12 F s 155 1.407688 6 F s 273 1.390881 10 C py 126 -1.230038 5 F s 97 -1.177863 4 C s 304 1.179044 11 F s Vector 441 Occ=0.000000D+00 E= 9.805813D+00 MO Center= 2.5D-01, 1.8D-01, -1.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.571144 12 F s 126 -1.868734 5 F s 273 -1.735171 10 C py 100 1.541147 4 C pz 242 1.494467 9 F s 331 -1.340947 12 F py 155 1.292103 6 F s 186 -1.222802 7 C py 213 -1.223237 8 F s 333 1.189731 12 F s Vector 442 Occ=0.000000D+00 E= 9.820011D+00 MO Center= 1.9D-01, -3.4D-02, 3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.588697 10 C s 126 1.967908 5 F s 300 1.777417 11 F s 416 1.495163 15 F s 272 -1.248071 10 C px 285 -1.199684 10 C dxx 100 -1.171561 4 C pz 288 -1.100319 10 C dyy 101 -1.087811 4 C s 184 -1.092478 7 C s Vector 443 Occ=0.000000D+00 E= 9.834756D+00 MO Center= 3.0D-01, -9.7D-01, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.938869 8 F s 186 2.368171 7 C py 39 -1.890681 2 C s 271 -1.742464 10 C s 242 -1.659502 9 F s 97 1.580586 4 C s 215 1.521814 8 F py 201 -1.232490 7 C dyy 184 1.205680 7 C s 101 -1.170098 4 C s Vector 444 Occ=0.000000D+00 E= 9.849803D+00 MO Center= -1.9D-01, -4.1D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.038082 4 C s 155 1.999780 6 F s 387 1.659542 14 F s 360 1.510361 13 C py 271 -1.206288 10 C s 116 -1.142292 4 C dzz 68 1.116108 3 F s 445 -1.082501 16 F s 300 -1.072855 11 F s 100 0.941990 4 C pz Vector 445 Occ=0.000000D+00 E= 9.857359D+00 MO Center= 7.2D-01, -1.7D-01, 2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.381693 7 C s 242 2.646271 9 F s 358 -2.109690 13 C s 416 -1.983164 15 F s 187 1.699432 7 C pz 359 1.702469 13 C px 101 -1.348771 4 C s 203 -1.345571 7 C dzz 43 1.332322 2 C s 449 1.279693 16 F s Vector 446 Occ=0.000000D+00 E= 9.868714D+00 MO Center= 4.4D-01, -3.8D-01, 4.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.164309 7 C s 184 -1.729532 7 C s 213 -1.674287 8 F s 445 1.640424 16 F s 271 1.512795 10 C s 242 -1.361852 9 F s 300 1.196439 11 F s 362 -1.035356 13 C s 97 0.996789 4 C s 201 0.986125 7 C dyy Vector 447 Occ=0.000000D+00 E= 9.878578D+00 MO Center= 7.1D-01, -2.6D-01, 6.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.497522 10 C s 275 -2.174297 10 C s 97 -2.111785 4 C s 300 1.868271 11 F s 387 1.859348 14 F s 329 1.416788 12 F s 155 -1.333459 6 F s 285 -1.310859 10 C dxx 272 -1.292650 10 C px 358 -1.265726 13 C s Vector 448 Occ=0.000000D+00 E= 2.298709D+01 MO Center= -8.7D-01, 1.1D+00, -5.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.613067 10 C s 64 5.516179 3 F s 101 -4.683051 4 C s 188 4.256369 7 C s 6 -4.171849 1 F s 68 3.843391 3 F s 10 -3.004743 1 F s 383 2.740013 14 F s 362 2.643077 13 C s 43 2.419805 2 C s Vector 449 Occ=0.000000D+00 E= 2.302332D+01 MO Center= 1.2D+00, 3.0D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.792962 15 F s 416 5.048699 15 F s 441 -3.848507 16 F s 445 -2.817007 16 F s 424 -2.744443 15 F dxx 427 -2.730426 15 F dyy 429 -2.741195 15 F dzz 275 -2.430273 10 C s 296 2.439604 11 F s 433 -2.322562 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.306028D+01 MO Center= 2.0D-01, -4.1D-01, 1.2D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.593125 14 F s 101 -4.964393 4 C s 387 4.212040 14 F s 441 -3.273511 16 F s 412 -2.818571 15 F s 64 -2.602095 3 F s 6 2.437727 1 F s 445 -2.379226 16 F s 395 -2.261658 14 F dxx 398 -2.267098 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316868D+01 MO Center= -1.7D-01, -2.5D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.374398 6 F s 296 4.289286 11 F s 155 4.161757 6 F s 188 -3.353849 7 C s 300 3.337322 11 F s 64 -3.039890 3 F s 101 2.915938 4 C s 68 -2.197874 3 F s 122 -2.176602 5 F s 163 -2.180434 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323839D+01 MO Center= -6.7D-02, 8.4D-02, -9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.897359 9 F s 242 4.361241 9 F s 6 3.839027 1 F s 209 -3.527095 8 F s 213 -3.168774 8 F s 10 2.842379 1 F s 43 2.632154 2 C s 64 2.292376 3 F s 151 2.022505 6 F s 250 -2.026872 9 F dxx Vector 453 Occ=0.000000D+00 E= 2.327306D+01 MO Center= 3.4D-01, 2.1D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.573131 11 F s 300 4.032788 11 F s 64 3.191732 3 F s 325 -3.187925 12 F s 329 -2.830442 12 F s 151 -2.773945 6 F s 43 2.660257 2 C s 122 2.600020 5 F s 68 2.554168 3 F s 126 2.475539 5 F s Vector 454 Occ=0.000000D+00 E= 2.330691D+01 MO Center= -1.1D-01, -2.2D-01, 5.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.744322 1 F s 209 3.720797 8 F s 383 3.646492 14 F s 275 -3.494080 10 C s 213 3.395092 8 F s 10 3.212038 1 F s 441 3.139280 16 F s 387 2.996673 14 F s 362 2.676578 13 C s 188 2.621494 7 C s Vector 455 Occ=0.000000D+00 E= 2.337584D+01 MO Center= -9.4D-03, -7.6D-02, 7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.928166 16 F s 445 4.103607 16 F s 383 3.211658 14 F s 238 3.154251 9 F s 6 -3.002010 1 F s 242 2.925174 9 F s 362 2.750361 13 C s 387 2.692755 14 F s 10 -2.392157 1 F s 209 -2.299807 8 F s Vector 456 Occ=0.000000D+00 E= 2.348569D+01 MO Center= 5.4D-02, -5.5D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.669821 7 C s 101 -10.121300 4 C s 275 -8.162498 10 C s 209 4.114635 8 F s 122 -3.865342 5 F s 238 3.849935 9 F s 213 3.414139 8 F s 126 -3.371900 5 F s 242 3.150863 9 F s 325 -2.943996 12 F s Vector 457 Occ=0.000000D+00 E= 2.351962D+01 MO Center= -2.6D-01, -1.5D-01, -2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.417332 10 C s 101 10.991350 4 C s 43 -6.423913 2 C s 122 5.040965 5 F s 126 4.773765 5 F s 362 4.640690 13 C s 325 -4.066801 12 F s 329 -3.802184 12 F s 151 3.091711 6 F s 97 -3.014804 4 C s Vector 458 Occ=0.000000D+00 E= 2.355053D+01 MO Center= 5.6D-01, 5.0D-02, -2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.374637 7 C s 275 6.210137 10 C s 362 -6.107454 13 C s 325 4.580682 12 F s 329 4.392098 12 F s 184 -4.024674 7 C s 209 3.700320 8 F s 213 3.684482 8 F s 238 3.483327 9 F s 242 3.499999 9 F s Vector 459 Occ=0.000000D+00 E= 3.558329D+01 MO Center= -8.4D-01, 3.4D-01, -7.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.745189 2 C s 97 6.923220 4 C s 184 6.058340 7 C s 35 3.379400 2 C s 358 3.195973 13 C s 271 3.157240 10 C s 31 -3.047095 2 C s 56 -2.289596 2 C dyy 93 2.291440 4 C s 53 -2.258694 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579327D+01 MO Center= 1.2D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.087767 10 C s 39 -7.891549 2 C s 358 6.194568 13 C s 184 3.986277 7 C s 263 -2.877293 10 C s 267 2.692557 10 C s 290 -2.606820 10 C dzz 31 2.511445 2 C s 354 2.470168 13 C s 285 -2.456555 10 C dxx Vector 461 Occ=0.000000D+00 E= 3.601287D+01 MO Center= -2.5D-01, -8.3D-02, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.391460 13 C s 97 -8.815136 4 C s 39 8.101435 2 C s 184 -3.746076 7 C s 350 -3.098481 13 C s 375 -2.914355 13 C dyy 377 -2.915212 13 C dzz 372 -2.884796 13 C dxx 89 2.521027 4 C s 111 2.432469 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635943D+01 MO Center= -3.3D-01, -1.9D-01, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.830379 4 C s 358 8.084425 13 C s 184 -7.184452 7 C s 39 -5.430224 2 C s 271 -4.907131 10 C s 89 -3.171619 4 C s 116 -3.041134 4 C dzz 114 -2.971943 4 C dyy 111 -2.932933 4 C dxx 93 2.405826 4 C s Vector 463 Occ=0.000000D+00 E= 3.638831D+01 MO Center= 6.2D-01, -1.6D-01, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.078257 7 C s 271 -12.100511 10 C s 358 5.022543 13 C s 39 -3.446423 2 C s 176 -3.175987 7 C s 263 3.108105 10 C s 201 -3.086789 7 C dyy 198 -3.061243 7 C dxx 285 3.064962 10 C dxx 203 -3.015402 7 C dzz Vector 464 Occ=0.000000D+00 E= 8.518088D+01 MO Center= -8.4D-01, 1.2D+00, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.022462 10 C s 101 4.224765 4 C s 188 -3.654540 7 C s 64 -3.557134 3 F s 68 -3.462754 3 F s 60 2.889006 3 F s 6 2.667674 1 F s 10 2.660466 1 F s 362 -2.530221 13 C s 43 -2.207617 2 C s Vector 465 Occ=0.000000D+00 E= 8.528776D+01 MO Center= 1.0D+00, 4.8D-02, 2.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.048577 15 F s 412 3.869862 15 F s 275 -3.156195 10 C s 408 -3.164447 15 F s 445 -2.687974 16 F s 441 -2.600319 16 F s 437 2.134342 16 F s 188 2.095215 7 C s 407 2.071348 15 F s 300 1.765998 11 F s Vector 466 Occ=0.000000D+00 E= 8.542651D+01 MO Center= 2.8D-01, -5.4D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.086571 4 C s 387 -3.749528 14 F s 383 -3.545672 14 F s 379 2.904046 14 F s 416 2.189140 15 F s 43 -2.142663 2 C s 412 2.076433 15 F s 445 1.988010 16 F s 441 1.961070 16 F s 378 -1.897996 14 F s Vector 467 Occ=0.000000D+00 E= 8.578818D+01 MO Center= -2.2D-01, -2.2D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.688026 6 F s 151 3.366531 6 F s 300 2.878580 11 F s 147 -2.753389 6 F s 296 2.620542 11 F s 188 -2.432478 7 C s 292 -2.145450 11 F s 101 1.999182 4 C s 68 -1.896201 3 F s 64 -1.867000 3 F s Vector 468 Occ=0.000000D+00 E= 8.609566D+01 MO Center= -3.2D-01, 4.3D-01, -8.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.461236 9 F s 43 3.163207 2 C s 10 2.902271 1 F s 6 2.726224 1 F s 238 2.705960 9 F s 68 2.306042 3 F s 234 -2.270783 9 F s 2 -2.198651 1 F s 213 -2.119958 8 F s 64 2.030319 3 F s Vector 469 Occ=0.000000D+00 E= 8.621213D+01 MO Center= 4.6D-01, 1.3D-03, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.559240 11 F s 296 2.827438 11 F s 329 -2.589205 12 F s 43 2.463470 2 C s 292 -2.355107 11 F s 155 -2.328357 6 F s 126 2.117742 5 F s 325 -2.025003 12 F s 213 1.944129 8 F s 68 1.912484 3 F s Vector 470 Occ=0.000000D+00 E= 8.637800D+01 MO Center= -4.4D-02, -2.6D-01, 1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.807648 10 C s 213 -3.457108 8 F s 10 -3.031952 1 F s 209 -2.653429 8 F s 362 -2.520165 13 C s 6 -2.500562 1 F s 188 -2.406976 7 C s 387 -2.265016 14 F s 205 2.220600 8 F s 2 2.066399 1 F s Vector 471 Occ=0.000000D+00 E= 8.654955D+01 MO Center= 1.6D-01, -2.0D-01, 9.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.092040 16 F s 441 3.487412 16 F s 362 3.026659 13 C s 242 2.838452 9 F s 437 -2.845034 16 F s 387 2.526658 14 F s 101 -2.339096 4 C s 188 2.235914 7 C s 238 2.199762 9 F s 383 2.170104 14 F s Vector 472 Occ=0.000000D+00 E= 8.692180D+01 MO Center= 9.6D-02, -5.2D-01, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.305019 7 C s 101 -9.544006 4 C s 275 -8.195385 10 C s 213 3.013379 8 F s 126 -2.946085 5 F s 242 2.698671 9 F s 209 2.627372 8 F s 122 -2.397964 5 F s 238 2.396364 9 F s 329 -2.319522 12 F s Vector 473 Occ=0.000000D+00 E= 8.707126D+01 MO Center= -1.5D-01, -4.5D-02, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.568378 10 C s 101 10.965654 4 C s 43 -5.859490 2 C s 362 4.951212 13 C s 126 4.205244 5 F s 329 -3.819637 12 F s 122 3.135204 5 F s 325 -2.884412 12 F s 118 -2.612646 5 F s 97 -2.598968 4 C s Vector 474 Occ=0.000000D+00 E= 8.721489D+01 MO Center= 4.1D-01, -1.0D-01, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.827632 7 C s 362 -5.325218 13 C s 275 4.639596 10 C s 184 -3.936180 7 C s 329 3.716684 12 F s 213 3.485169 8 F s 43 -3.435933 2 C s 242 3.444239 9 F s 126 2.713384 5 F s 325 2.668410 12 F s center of mass -------------- x = 0.03798405 y = -0.00306910 z = 0.03244787 moments of inertia (a.u.) ------------------ 3445.997012791760 319.611313631769 -777.570186975425 319.611313631769 3947.681893446696 226.414598365110 -777.570186975425 226.414598365110 2943.178281537151 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.690586 -1.193261 -1.193261 1.695935 1 0 1 0 0.111821 -0.352710 -0.352710 0.817241 1 0 0 1 -0.081384 -1.300895 -1.300895 2.520406 2 2 0 0 -60.255556 -449.060484 -449.060484 837.865411 2 1 1 0 -1.506135 79.077059 79.077059 -159.660252 2 1 0 1 1.926703 -189.142787 -189.142787 380.212278 2 0 2 0 -65.708092 -324.223610 -324.223610 582.739128 2 0 1 1 -0.614595 55.363483 55.363483 -111.341561 2 0 0 2 -65.207304 -564.803806 -564.803806 1064.400308 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.982645 3.439445 0.260930 0.000234 0.000069 0.000368 2 C -3.273289 2.238108 -1.976383 0.000261 -0.000654 -0.000763 3 F -2.062342 3.566536 -3.790305 -0.000203 0.000252 0.000095 4 C -2.221325 -0.476937 -1.821816 -0.000294 0.000011 0.000766 5 F -3.405062 -1.666210 0.107859 0.000172 -0.000071 0.000034 6 F -2.910117 -1.631640 -4.004596 -0.000042 -0.000105 -0.000034 7 C 0.683157 -0.928341 -1.560705 -0.000201 0.000727 -0.000038 8 F 1.017250 -3.460217 -1.578767 0.000054 -0.000405 -0.000146 9 F 1.812349 0.046357 -3.628271 0.000246 -0.000014 -0.000095 10 C 2.174708 0.146640 0.758924 -0.000546 0.000422 0.000691 11 F 4.582313 -0.642897 0.451051 0.000144 -0.000193 0.000036 12 F 2.134217 2.688484 0.657606 0.000123 -0.000171 -0.000058 13 C 1.358531 -0.671376 3.465552 -0.000516 -0.000203 -0.001030 14 F 1.192977 -3.180843 3.636619 0.000103 -0.000056 0.000057 15 F 3.103593 0.140179 5.100067 0.000280 0.000145 0.000282 16 F -0.855270 0.349639 4.094598 0.000185 0.000096 -0.000016 17 H -5.280112 2.129166 -2.434142 -0.000001 0.000150 -0.000147 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.41 | ---------------------------------------- | WALL | 0.01 | 4.46 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -1289.81924450 -1.9D-05 0.00066 0.00014 0.01771 0.05265 279.3 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35259 0.00038 2 Stretch 2 3 1.35136 -0.00003 3 Stretch 2 4 1.54298 -0.00025 4 Stretch 2 17 1.09077 0.00003 5 Stretch 4 5 1.35321 -0.00002 6 Stretch 4 6 1.35663 0.00009 7 Stretch 4 7 1.56156 -0.00020 8 Stretch 7 8 1.35146 0.00041 9 Stretch 7 9 1.34914 0.00018 10 Stretch 7 10 1.56631 -0.00013 11 Stretch 10 11 1.35067 0.00019 12 Stretch 10 12 1.34632 -0.00017 13 Stretch 10 13 1.55736 -0.00066 14 Stretch 13 14 1.33391 0.00005 15 Stretch 13 15 1.33616 0.00042 16 Stretch 13 16 1.33234 -0.00013 17 Bend 1 2 3 108.86425 -0.00007 18 Bend 1 2 4 110.50055 -0.00026 19 Bend 1 2 17 109.26484 0.00007 20 Bend 2 4 5 107.82085 0.00015 21 Bend 2 4 6 106.10110 0.00003 22 Bend 2 4 7 120.14754 -0.00015 23 Bend 3 2 4 110.54556 0.00033 24 Bend 3 2 17 109.35498 -0.00018 25 Bend 4 2 17 108.28907 0.00011 26 Bend 4 7 8 106.24737 -0.00001 27 Bend 4 7 9 107.80007 0.00021 28 Bend 4 7 10 120.64899 -0.00024 29 Bend 5 4 6 107.97804 -0.00002 30 Bend 5 4 7 108.52424 -0.00006 31 Bend 6 4 7 105.71703 0.00006 32 Bend 7 10 11 105.57274 0.00004 33 Bend 7 10 12 108.88194 0.00007 34 Bend 7 10 13 118.68846 -0.00019 35 Bend 8 7 9 108.38129 -0.00007 36 Bend 8 7 10 107.43795 0.00011 37 Bend 9 7 10 105.87307 0.00002 38 Bend 10 13 14 110.93698 0.00004 39 Bend 10 13 15 108.32124 -0.00001 40 Bend 10 13 16 111.15615 -0.00004 41 Bend 11 10 12 108.61795 -0.00002 42 Bend 11 10 13 106.65163 0.00003 43 Bend 12 10 13 108.05384 0.00008 44 Bend 14 13 15 108.74967 -0.00003 45 Bend 14 13 16 109.20870 0.00006 46 Bend 15 13 16 108.39771 -0.00002 47 Torsion 1 2 4 5 56.16817 -0.00003 48 Torsion 1 2 4 6 171.65086 0.00003 49 Torsion 1 2 4 7 -68.76523 0.00004 50 Torsion 2 4 7 8 -177.52255 0.00002 51 Torsion 2 4 7 9 -61.51197 0.00003 52 Torsion 2 4 7 10 60.09916 0.00006 53 Torsion 3 2 4 5 176.75003 -0.00007 54 Torsion 3 2 4 6 -67.76728 -0.00001 55 Torsion 3 2 4 7 51.81663 -0.00001 56 Torsion 4 7 10 11 177.99451 -0.00014 57 Torsion 4 7 10 12 -65.54432 -0.00011 58 Torsion 4 7 10 13 58.54837 -0.00008 59 Torsion 5 4 2 17 -63.47246 -0.00003 60 Torsion 5 4 7 8 57.87667 -0.00001 61 Torsion 5 4 7 9 173.88725 -0.00000 62 Torsion 5 4 7 10 -64.50162 0.00003 63 Torsion 6 4 2 17 52.01024 0.00003 64 Torsion 6 4 7 8 -57.74657 0.00001 65 Torsion 6 4 7 9 58.26401 0.00003 66 Torsion 6 4 7 10 179.87514 0.00005 67 Torsion 7 4 2 17 171.59414 0.00004 68 Torsion 7 10 13 14 51.23402 0.00000 69 Torsion 7 10 13 15 170.52373 -0.00002 70 Torsion 7 10 13 16 -70.48760 -0.00007 71 Torsion 8 7 10 11 56.19101 -0.00004 72 Torsion 8 7 10 12 172.65218 -0.00001 73 Torsion 8 7 10 13 -63.25513 0.00001 74 Torsion 9 7 10 11 -59.46384 -0.00001 75 Torsion 9 7 10 12 56.99733 0.00001 76 Torsion 9 7 10 13 -178.90998 0.00004 77 Torsion 11 10 13 14 -67.65372 0.00005 78 Torsion 11 10 13 15 51.63599 0.00004 79 Torsion 11 10 13 16 170.62467 -0.00002 80 Torsion 12 10 13 14 175.73221 0.00002 81 Torsion 12 10 13 15 -64.97809 0.00001 82 Torsion 12 10 13 16 54.01059 -0.00005 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 279.8 Time prior to 1st pass: 279.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192068394 -2.78D+03 1.10D-04 2.78D-04 281.6 d= 0,ls=0.0,diis 2 -1289.8192523235 -4.55D-05 7.00D-06 5.04D-06 283.4 d= 0,ls=0.0,diis 3 -1289.8192523416 -1.81D-08 3.22D-06 7.30D-06 285.4 Total DFT energy = -1289.819252341641 One electron energy = -4756.125133262555 Coulomb energy = 2119.564531456313 Exchange-Corr. energy = -142.667108099545 Nuclear repulsion energy = 1489.408457564147 Numeric. integr. density = 130.000013986759 Total iterative time = 5.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475968D+01 MO Center= 6.4D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548727 14 F s 379 0.466846 14 F s 387 0.027541 14 F s Vector 2 Occ=2.000000D+00 E=-2.475947D+01 MO Center= -4.5D-01, 1.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028097 16 F s Vector 3 Occ=2.000000D+00 E=-2.475725D+01 MO Center= 1.6D+00, 8.1D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548714 15 F s 408 0.466894 15 F s 275 -0.026419 10 C s 416 0.026341 15 F s Vector 4 Occ=2.000000D+00 E=-2.475697D+01 MO Center= 1.1D+00, 1.4D+00, 3.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548755 12 F s 321 0.466690 12 F s 275 0.056546 10 C s 329 0.031922 12 F s 362 -0.028727 13 C s Vector 5 Occ=2.000000D+00 E=-2.475620D+01 MO Center= -1.8D+00, -8.8D-01, 5.4D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466700 5 F s 101 0.057759 4 C s 126 0.031685 5 F s 43 -0.028589 2 C s Vector 6 Occ=2.000000D+00 E=-2.475415D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.043051 10 C s 300 0.029777 11 F s Vector 7 Occ=2.000000D+00 E=-2.475300D+01 MO Center= -1.5D+00, -8.6D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548718 6 F s 147 0.466769 6 F s 101 0.045052 4 C s 155 0.029489 6 F s Vector 8 Occ=2.000000D+00 E=-2.475293D+01 MO Center= 9.6D-01, 2.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548738 9 F s 234 0.466701 9 F s 188 0.052373 7 C s 242 0.031638 9 F s Vector 9 Occ=2.000000D+00 E=-2.475292D+01 MO Center= 5.4D-01, -1.8D+00, -8.3D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548715 8 F s 205 0.466683 8 F s 188 0.052213 7 C s 213 0.031674 8 F s Vector 10 Occ=2.000000D+00 E=-2.474126D+01 MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548728 1 F s 2 0.466834 1 F s 10 0.027132 1 F s Vector 11 Occ=2.000000D+00 E=-2.474109D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548719 3 F s 60 0.466887 3 F s 68 0.026109 3 F s Vector 12 Occ=2.000000D+00 E=-1.047913D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453209 13 C s 358 0.100224 13 C s 377 -0.026077 13 C dzz 375 -0.025309 13 C dyy 372 -0.025090 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042376D+01 MO Center= 1.1D+00, 5.9D-02, 3.6D-01, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556932 10 C s 263 0.446184 10 C s 271 0.100420 10 C s 175 0.097929 7 C s 176 0.078544 7 C s 290 -0.027098 10 C dzz 285 -0.025696 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042325D+01 MO Center= 3.8D-01, -4.8D-01, -7.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556906 7 C s 176 0.446108 7 C s 184 0.100098 7 C s 262 -0.097996 10 C s 263 -0.078405 10 C s 198 -0.026463 7 C dxx 203 -0.025909 7 C dzz 201 -0.025319 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041647D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565425 4 C s 89 0.452979 4 C s 97 0.106148 4 C s 111 -0.027100 4 C dxx 114 -0.026879 4 C dyy 116 -0.026270 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039498D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091663 2 C s Vector 17 Occ=2.000000D+00 E=-1.368184D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280626 16 F s 383 0.276246 14 F s 412 0.273648 15 F s 445 0.216979 16 F s 387 0.214251 14 F s 354 0.210217 13 C s 416 0.206451 15 F s 296 0.098013 11 F s 325 0.098406 12 F s 437 -0.094688 16 F s Vector 18 Occ=2.000000D+00 E=-1.341382D+00 MO Center= 1.1D-01, -4.9D-01, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241675 9 F s 209 0.238470 8 F s 242 0.200072 9 F s 151 0.197332 6 F s 213 0.198307 8 F s 122 0.190177 5 F s 155 0.162798 6 F s 126 0.157526 5 F s 180 0.150635 7 C s 296 0.148768 11 F s Vector 19 Occ=2.000000D+00 E=-1.326645D+00 MO Center= 7.0D-02, -2.3D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262562 12 F s 296 -0.255025 11 F s 122 0.249560 5 F s 151 0.226737 6 F s 329 -0.205412 12 F s 300 -0.200727 11 F s 126 0.197138 5 F s 155 0.181305 6 F s 101 0.139735 4 C s 267 -0.127612 10 C s Vector 20 Occ=2.000000D+00 E=-1.312450D+00 MO Center= 1.6D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263129 8 F s 238 0.239247 9 F s 325 -0.218823 12 F s 6 -0.201247 1 F s 213 0.195103 8 F s 64 -0.183845 3 F s 242 0.183098 9 F s 329 -0.160401 12 F s 10 -0.153179 1 F s 296 -0.152124 11 F s Vector 21 Occ=2.000000D+00 E=-1.304771D+00 MO Center= -1.1D+00, 9.0D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.309186 3 F s 6 0.300871 1 F s 68 0.228418 3 F s 10 0.223103 1 F s 122 -0.207904 5 F s 151 -0.170181 6 F s 126 -0.151924 5 F s 238 0.138258 9 F s 35 0.125016 2 C s 155 -0.121205 6 F s Vector 22 Occ=2.000000D+00 E=-1.278937D+00 MO Center= 4.2D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.393716 16 F s 383 -0.340262 14 F s 445 0.275793 16 F s 387 -0.233821 14 F s 296 -0.178133 11 F s 325 0.151461 12 F s 437 -0.130272 16 F s 300 -0.125362 11 F s 379 0.112368 14 F s 329 0.105257 12 F s Vector 23 Occ=2.000000D+00 E=-1.273869D+00 MO Center= 1.1D+00, -3.3D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470847 15 F s 416 0.329043 15 F s 383 -0.279598 14 F s 387 -0.200341 14 F s 441 -0.164438 16 F s 408 -0.155402 15 F s 445 -0.116165 16 F s 275 -0.108236 10 C s 407 -0.100997 15 F s 379 0.092551 14 F s Vector 24 Occ=2.000000D+00 E=-1.268517D+00 MO Center= -1.7D-01, -5.9D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.280742 6 F s 209 -0.254362 8 F s 122 -0.231467 5 F s 238 0.226834 9 F s 155 0.210417 6 F s 213 -0.189097 8 F s 242 0.172076 9 F s 126 -0.170384 5 F s 296 -0.160652 11 F s 325 0.145984 12 F s Vector 25 Occ=2.000000D+00 E=-1.264785D+00 MO Center= 3.8D-01, -2.9D-02, 5.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.312730 11 F s 325 -0.269221 12 F s 151 0.239793 6 F s 300 0.223743 11 F s 122 -0.217715 5 F s 329 -0.194686 12 F s 441 0.184808 16 F s 155 0.164598 6 F s 126 -0.155971 5 F s 445 0.131315 16 F s Vector 26 Occ=2.000000D+00 E=-1.261101D+00 MO Center= 4.2D-01, -5.4D-01, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.325089 8 F s 238 -0.323596 9 F s 213 0.238801 8 F s 242 -0.236696 9 F s 325 0.191281 12 F s 122 -0.189313 5 F s 296 -0.172623 11 F s 151 0.167778 6 F s 329 0.143758 12 F s 126 -0.141468 5 F s Vector 27 Occ=2.000000D+00 E=-1.249153D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399510 3 F s 6 0.395993 1 F s 10 0.276527 1 F s 68 -0.276274 3 F s 60 0.131579 3 F s 151 0.131263 6 F s 2 -0.130606 1 F s 122 -0.126319 5 F s 155 0.096591 6 F s 126 -0.095759 5 F s Vector 28 Occ=2.000000D+00 E=-8.605122D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288364 7 C s 267 0.265161 10 C s 93 0.243945 4 C s 275 -0.186252 10 C s 101 -0.158879 4 C s 43 0.151340 2 C s 362 0.144930 13 C s 354 0.135926 13 C s 35 0.121105 2 C s 209 -0.121332 8 F s Vector 29 Occ=2.000000D+00 E=-8.217318D-01 MO Center= -3.0D-01, 1.3D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274966 4 C s 267 -0.254415 10 C s 35 0.240851 2 C s 354 -0.218634 13 C s 101 -0.185474 4 C s 275 0.173743 10 C s 151 -0.119526 6 F s 296 0.108468 11 F s 122 -0.104678 5 F s 155 -0.102543 6 F s Vector 30 Occ=2.000000D+00 E=-7.756659D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.323898 7 C s 180 -0.294327 7 C s 35 0.254158 2 C s 354 0.248602 13 C s 362 -0.199276 13 C s 238 0.114634 9 F s 209 0.113434 8 F s 270 0.111838 10 C pz 213 0.104913 8 F s 412 -0.103921 15 F s Vector 31 Occ=2.000000D+00 E=-7.337319D-01 MO Center= 4.0D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.469567 10 C s 101 -0.344008 4 C s 362 -0.316703 13 C s 354 0.241625 13 C s 43 0.220490 2 C s 267 -0.200981 10 C s 35 -0.199726 2 C s 93 0.182997 4 C s 181 -0.123944 7 C px 412 -0.098672 15 F s Vector 32 Occ=2.000000D+00 E=-6.962122D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.453892 7 C s 101 0.417236 4 C s 275 0.349064 10 C s 93 -0.170304 4 C s 180 0.168263 7 C s 362 -0.160154 13 C s 43 -0.147654 2 C s 354 0.141427 13 C s 267 -0.137764 10 C s 35 0.127457 2 C s Vector 33 Occ=2.000000D+00 E=-6.636358D-01 MO Center= -5.1D-03, -9.7D-02, 4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.281358 4 C s 188 -0.252271 7 C s 275 0.192921 10 C s 43 -0.186118 2 C s 270 0.131981 10 C pz 357 -0.117341 13 C pz 94 0.112787 4 C px 35 0.110407 2 C s 125 0.110415 5 F pz 93 -0.107522 4 C s Vector 34 Occ=2.000000D+00 E=-6.538389D-01 MO Center= 8.7D-01, -1.4D-01, 8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.196092 13 C s 188 0.191655 7 C s 275 0.151117 10 C s 413 0.134433 15 F px 415 0.115893 15 F pz 268 -0.113721 10 C px 412 0.111742 15 F s 357 -0.110952 13 C pz 327 0.106679 12 F py 416 0.106233 15 F s Vector 35 Occ=2.000000D+00 E=-6.515021D-01 MO Center= 4.5D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.338398 7 C s 275 -0.284649 10 C s 442 0.187739 16 F px 327 -0.142615 12 F py 446 0.140919 16 F px 356 0.134018 13 C py 385 -0.134513 14 F py 438 0.130597 16 F px 445 -0.124165 16 F s 355 -0.123286 13 C px Vector 36 Occ=2.000000D+00 E=-6.406274D-01 MO Center= -3.1D-01, -4.1D-01, -2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.397417 4 C s 43 -0.275454 2 C s 211 -0.161620 8 F py 125 0.133364 5 F pz 97 0.128469 4 C s 215 -0.128232 8 F py 385 0.121830 14 F py 442 -0.120181 16 F px 182 0.115360 7 C py 207 -0.112284 8 F py Vector 37 Occ=2.000000D+00 E=-6.339809D-01 MO Center= -1.6D-01, 1.7D-01, -6.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.334951 7 C s 275 -0.323700 10 C s 9 -0.132086 1 F pz 37 0.131362 2 C py 184 0.125412 7 C s 39 -0.121758 2 C s 95 -0.116654 4 C py 385 0.114994 14 F py 13 -0.107107 1 F pz 241 -0.096134 9 F pz Vector 38 Occ=2.000000D+00 E=-6.309889D-01 MO Center= -3.5D-01, -2.1D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.183985 4 C s 96 -0.152329 4 C pz 154 0.119230 6 F pz 413 0.118975 15 F px 153 0.114440 6 F py 355 -0.108292 13 C px 415 0.107078 15 F pz 123 -0.104450 5 F px 416 0.103364 15 F s 92 -0.100990 4 C pz Vector 39 Occ=2.000000D+00 E=-6.133036D-01 MO Center= -2.7D-01, 3.3D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.218176 10 C s 67 0.125664 3 F pz 183 0.111056 7 C pz 124 -0.109983 5 F py 327 0.109633 12 F py 38 -0.104953 2 C pz 154 0.104841 6 F pz 43 -0.102721 2 C s 362 -0.101914 13 C s 68 -0.100671 3 F s Vector 40 Occ=2.000000D+00 E=-6.089427D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.224786 11 F px 301 0.165389 11 F px 293 0.154998 11 F px 268 -0.153883 10 C px 101 -0.139433 4 C s 327 -0.133337 12 F py 275 0.125624 10 C s 300 0.125228 11 F s 43 0.110920 2 C s 264 -0.101927 10 C px Vector 41 Occ=2.000000D+00 E=-6.011549D-01 MO Center= -5.9D-02, -9.8D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.226906 4 C s 241 -0.183347 9 F pz 211 0.181194 8 F py 188 -0.151910 7 C s 9 0.136346 1 F pz 245 -0.134494 9 F pz 182 -0.130759 7 C py 215 0.129357 8 F py 275 -0.127382 10 C s 237 -0.126546 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893388D-01 MO Center= -8.3D-01, 7.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192815 2 C px 67 0.169038 3 F pz 7 0.152646 1 F px 43 -0.150948 2 C s 71 0.134616 3 F pz 39 -0.132233 2 C s 32 0.130300 2 C px 11 0.129184 1 F px 211 0.128060 8 F py 188 -0.120221 7 C s Vector 43 Occ=2.000000D+00 E=-5.872898D-01 MO Center= -1.2D+00, 6.5D-01, -8.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.200218 7 C s 9 -0.176737 1 F pz 38 0.165011 2 C pz 275 -0.142744 10 C s 65 0.140984 3 F px 154 0.140197 6 F pz 8 -0.133401 1 F py 13 -0.132410 1 F pz 96 -0.126846 4 C pz 5 -0.121558 1 F pz Vector 44 Occ=2.000000D+00 E=-5.286518D-01 MO Center= 1.2D+00, -9.9D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.346944 10 C s 188 -0.272566 7 C s 101 0.200699 4 C s 326 0.194784 12 F px 362 -0.182424 13 C s 330 0.171314 12 F px 415 -0.160629 15 F pz 298 0.159225 11 F py 302 0.137303 11 F py 322 0.136612 12 F px Vector 45 Occ=2.000000D+00 E=-5.223253D-01 MO Center= -8.4D-03, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.217565 4 C s 444 0.164574 16 F pz 43 -0.160002 2 C s 299 0.158528 11 F pz 152 -0.155845 6 F px 448 0.149089 16 F pz 239 -0.144861 9 F px 123 -0.143808 5 F px 303 0.137950 11 F pz 127 -0.132119 5 F px Vector 46 Occ=2.000000D+00 E=-5.151711D-01 MO Center= 9.1D-02, -4.0D-01, 9.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.515046 7 C s 101 -0.305565 4 C s 275 -0.268413 10 C s 384 -0.200026 14 F px 388 -0.167235 14 F px 443 -0.162546 16 F py 278 0.157311 10 C pz 447 -0.140252 16 F py 328 0.138890 12 F pz 380 -0.139254 14 F px Vector 47 Occ=2.000000D+00 E=-5.148651D-01 MO Center= 7.0D-01, -4.0D-01, 1.9D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.211061 14 F pz 414 -0.197754 15 F py 390 0.175448 14 F pz 444 -0.171175 16 F pz 418 -0.167275 15 F py 443 -0.154278 16 F py 382 0.147079 14 F pz 448 -0.140614 16 F pz 410 -0.137924 15 F py 275 -0.134533 10 C s Vector 48 Occ=2.000000D+00 E=-5.065997D-01 MO Center= -2.4D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192450 14 F px 153 0.171352 6 F py 388 0.165097 14 F px 157 0.148516 6 F py 8 0.139076 1 F py 380 0.134478 14 F px 12 0.122654 1 F py 149 0.119239 6 F py 124 0.112799 5 F py 212 0.110175 8 F pz Vector 49 Occ=2.000000D+00 E=-5.013977D-01 MO Center= -5.8D-02, 3.0D-01, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413441 4 C s 188 -0.407890 7 C s 328 0.235598 12 F pz 189 0.211085 7 C px 332 0.208450 12 F pz 102 0.179591 4 C px 324 0.164824 12 F pz 124 -0.159205 5 F py 123 0.136782 5 F px 128 -0.135162 5 F py Vector 50 Occ=2.000000D+00 E=-4.926687D-01 MO Center= 1.3D-01, 7.8D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.285487 7 C s 101 -0.200530 4 C s 66 -0.157581 3 F py 210 0.150659 8 F px 328 -0.149952 12 F pz 70 -0.138828 3 F py 332 -0.132482 12 F pz 214 0.126744 8 F px 443 -0.114613 16 F py 275 -0.113535 10 C s Vector 51 Occ=2.000000D+00 E=-4.875666D-01 MO Center= -8.5D-01, -4.0D-01, -7.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.486359 10 C s 188 -0.386826 7 C s 101 0.313775 4 C s 362 -0.254144 13 C s 152 0.199682 6 F px 123 -0.195559 5 F px 153 -0.176035 6 F py 127 -0.173015 5 F px 156 0.168644 6 F px 157 -0.153085 6 F py Vector 52 Occ=2.000000D+00 E=-4.850847D-01 MO Center= 6.4D-01, -1.0D-01, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.557433 4 C s 43 -0.304410 2 C s 299 -0.230610 11 F pz 239 -0.218532 9 F px 303 -0.201799 11 F pz 275 -0.192466 10 C s 243 -0.190316 9 F px 295 -0.161071 11 F pz 235 -0.152851 9 F px 444 -0.146414 16 F pz Vector 53 Occ=2.000000D+00 E=-4.801361D-01 MO Center= 1.7D-01, -8.8D-02, 6.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.368147 10 C s 188 -0.293248 7 C s 386 -0.168051 14 F pz 413 -0.157537 15 F px 390 -0.155074 14 F pz 414 -0.141458 15 F py 212 0.140751 8 F pz 216 0.129990 8 F pz 417 -0.127497 15 F px 65 -0.126073 3 F px Vector 54 Occ=2.000000D+00 E=-4.738451D-01 MO Center= 4.0D-01, -2.6D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.278830 10 C s 210 0.210154 8 F px 188 -0.200627 7 C s 214 0.179847 8 F px 362 -0.160721 13 C s 443 0.147695 16 F py 206 0.146651 8 F px 239 -0.131820 9 F px 447 0.128113 16 F py 386 0.121337 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714184D-01 MO Center= -1.2D-01, 4.8D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.186950 1 F px 275 0.182582 10 C s 11 0.162558 1 F px 413 0.162608 15 F px 65 -0.149256 3 F px 417 0.137627 15 F px 69 -0.132991 3 F px 3 0.130508 1 F px 299 -0.123485 11 F pz 444 0.121131 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657437D-01 MO Center= -1.2D-01, -3.3D-01, -9.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.356931 7 C s 152 -0.163293 6 F px 210 0.150451 8 F px 156 -0.144377 6 F px 101 -0.142293 4 C s 153 -0.139263 6 F py 241 -0.134131 9 F pz 326 0.132657 12 F px 214 0.130109 8 F px 157 -0.125186 6 F py Vector 57 Occ=2.000000D+00 E=-4.638298D-01 MO Center= 6.0D-01, -2.3D-01, 2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.232009 11 F py 302 0.206116 11 F py 188 0.189332 7 C s 414 -0.166234 15 F py 275 -0.162217 10 C s 294 0.161908 11 F py 418 -0.146656 15 F py 152 0.136455 6 F px 125 -0.130735 5 F pz 156 0.123610 6 F px Vector 58 Occ=2.000000D+00 E=-4.577637D-01 MO Center= 5.9D-01, -1.3D-01, 9.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227434 4 C s 326 0.224077 12 F px 330 0.202992 12 F px 298 -0.176375 11 F py 322 0.156950 12 F px 302 -0.155725 11 F py 43 -0.152419 2 C s 240 -0.148521 9 F py 244 -0.131804 9 F py 275 0.122906 10 C s Vector 59 Occ=2.000000D+00 E=-4.573985D-01 MO Center= 1.6D-01, 2.4D-02, -4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.458242 10 C s 240 0.218778 9 F py 212 -0.212230 8 F pz 188 -0.196487 7 C s 244 0.192883 9 F py 216 -0.187788 8 F pz 362 -0.171606 13 C s 236 0.152290 9 F py 208 -0.148417 8 F pz 7 0.133489 1 F px Vector 60 Occ=2.000000D+00 E=-4.531852D-01 MO Center= 1.8D-01, 3.4D-02, 5.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.200866 7 C s 101 0.196895 4 C s 384 0.178425 14 F px 414 0.164642 15 F py 388 0.159429 14 F px 443 -0.149247 16 F py 418 0.146657 15 F py 66 -0.144466 3 F py 447 -0.136980 16 F py 70 -0.126398 3 F py Vector 61 Occ=2.000000D+00 E=-4.502947D-01 MO Center= -3.8D-01, 1.2D-01, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.267838 4 C s 188 -0.193480 7 C s 275 0.159750 10 C s 362 -0.156986 13 C s 414 0.152745 15 F py 418 0.137357 15 F py 444 -0.135895 16 F pz 384 0.128519 14 F px 212 0.124515 8 F pz 65 0.122660 3 F px Vector 62 Occ=2.000000D+00 E=-4.468776D-01 MO Center= -1.3D+00, 1.1D+00, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221059 3 F pz 8 0.205239 1 F py 71 -0.194055 3 F pz 9 -0.187230 1 F pz 12 0.183793 1 F py 13 -0.162699 1 F pz 63 -0.153112 3 F pz 4 0.143882 1 F py 66 -0.141961 3 F py 153 -0.132087 6 F py Vector 63 Occ=2.000000D+00 E=-4.303122D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193778 10 C s 7 0.157928 1 F px 239 -0.144556 9 F px 101 -0.143057 4 C s 11 0.138208 1 F px 123 0.137818 5 F px 243 -0.135031 9 F px 444 0.129578 16 F pz 127 0.121357 5 F px 65 0.116246 3 F px Vector 64 Occ=2.000000D+00 E=-3.981439D-01 MO Center= 2.8D-01, 2.3D-01, 3.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172283 10 C pz 328 -0.160131 12 F pz 299 -0.152733 11 F pz 332 -0.152380 12 F pz 303 -0.149817 11 F pz 362 0.128112 13 C s 188 -0.124493 7 C s 357 -0.118987 13 C pz 266 0.117356 10 C pz 65 -0.115319 3 F px Vector 65 Occ=2.000000D+00 E=-3.769904D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.192468 4 C s 43 -0.165057 2 C s 181 -0.150910 7 C px 94 0.143862 4 C px 95 -0.138254 4 C py 65 0.121311 3 F px 99 -0.120147 4 C py 7 0.118247 1 F px 239 0.116413 9 F px 466 0.114727 17 H s Vector 66 Occ=0.000000D+00 E=-1.585723D-02 MO Center= -1.3D+00, 9.1D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.543813 4 C s 43 -2.700686 2 C s 468 1.931247 17 H s 188 -1.755441 7 C s 275 -1.329805 10 C s 362 0.774356 13 C s 102 0.753465 4 C px 189 0.756227 7 C px 45 0.609483 2 C py 467 0.535750 17 H s Vector 67 Occ=0.000000D+00 E=-1.271096D-02 MO Center= -1.3D-01, -1.8D-01, -6.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.099138 2 C s 362 1.876554 13 C s 188 -1.457336 7 C s 101 -1.345111 4 C s 275 -1.026607 10 C s 103 -0.678891 4 C py 278 -0.599311 10 C pz 45 -0.507556 2 C py 184 0.509533 7 C s 365 -0.471152 13 C pz Vector 68 Occ=0.000000D+00 E=-4.451905D-03 MO Center= -2.5D+00, -2.6D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.938234 17 H s 43 -2.505195 2 C s 188 -1.533521 7 C s 101 1.247005 4 C s 44 1.166769 2 C px 362 0.741833 13 C s 39 -0.556819 2 C s 190 -0.544190 7 C py 467 0.525134 17 H s 275 -0.469163 10 C s Vector 69 Occ=0.000000D+00 E= 1.173665D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.203954 10 C s 362 -3.033554 13 C s 43 -2.453884 2 C s 358 -1.487518 13 C s 188 -1.445870 7 C s 276 -1.366518 10 C px 277 -0.829191 10 C py 420 0.774986 15 F s 189 -0.696704 7 C px 468 0.608890 17 H s Vector 70 Occ=0.000000D+00 E= 3.082785D-02 MO Center= -5.6D-01, -7.7D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.016774 4 C s 43 -4.562673 2 C s 103 1.881701 4 C py 102 1.371502 4 C px 45 1.346523 2 C py 44 -1.267479 2 C px 362 -1.166753 13 C s 191 1.128500 7 C pz 275 -0.736744 10 C s 184 -0.677171 7 C s Vector 71 Occ=0.000000D+00 E= 3.681350D-02 MO Center= -9.3D-01, 7.7D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.525751 4 C s 188 -4.888679 7 C s 43 -1.976212 2 C s 362 1.774120 13 C s 45 1.505653 2 C py 190 -1.238032 7 C py 103 1.205708 4 C py 39 1.176050 2 C s 358 1.067362 13 C s 72 -0.983209 3 F s Vector 72 Occ=0.000000D+00 E= 4.080683D-02 MO Center= 6.5D-01, -8.1D-02, 9.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.364270 13 C s 275 6.852257 10 C s 188 4.973114 7 C s 101 -3.724276 4 C s 365 3.121930 13 C pz 278 2.651019 10 C pz 358 1.623236 13 C s 190 1.574375 7 C py 277 -1.299495 10 C py 276 -1.274826 10 C px Vector 73 Occ=0.000000D+00 E= 5.045783D-02 MO Center= 1.3D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.070104 10 C s 188 -9.184382 7 C s 43 8.610317 2 C s 101 -4.775488 4 C s 362 -3.583470 13 C s 103 -3.429969 4 C py 191 -2.969978 7 C pz 276 -2.308107 10 C px 45 -1.987008 2 C py 364 -1.511907 13 C py Vector 74 Occ=0.000000D+00 E= 5.206535D-02 MO Center= 3.3D-02, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.492431 4 C s 275 -6.442641 10 C s 43 -5.466292 2 C s 362 3.534692 13 C s 103 2.011396 4 C py 277 1.608179 10 C py 276 1.594062 10 C px 363 1.485139 13 C px 468 1.416684 17 H s 191 1.169697 7 C pz Vector 75 Occ=0.000000D+00 E= 6.558648D-02 MO Center= 2.6D-01, 2.3D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.679230 10 C s 362 -4.039724 13 C s 276 -2.231442 10 C px 189 -1.619106 7 C px 102 -1.519542 4 C px 101 -1.272150 4 C s 45 1.217201 2 C py 365 1.071186 13 C pz 271 -1.038234 10 C s 46 -0.831858 2 C pz Vector 76 Occ=0.000000D+00 E= 6.872842D-02 MO Center= 6.4D-02, -5.9D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.138632 7 C s 101 -17.714225 4 C s 275 -14.159450 10 C s 43 7.109448 2 C s 102 -4.214546 4 C px 362 4.091569 13 C s 276 3.595608 10 C px 190 3.280358 7 C py 103 -2.975066 4 C py 191 2.988314 7 C pz Vector 77 Occ=0.000000D+00 E= 7.266578D-02 MO Center= -4.4D-01, -4.6D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.334401 4 C s 188 -7.856381 7 C s 275 6.938363 10 C s 362 -4.525116 13 C s 43 -4.458991 2 C s 104 2.991473 4 C pz 191 -2.625233 7 C pz 103 1.975112 4 C py 102 1.667617 4 C px 365 1.587821 13 C pz Vector 78 Occ=0.000000D+00 E= 7.627953D-02 MO Center= -4.1D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.984537 4 C s 43 -14.380868 2 C s 188 -8.409284 7 C s 103 4.129327 4 C py 45 3.261862 2 C py 468 2.982324 17 H s 275 2.947239 10 C s 190 -1.977694 7 C py 364 -1.689407 13 C py 276 -1.634490 10 C px Vector 79 Occ=0.000000D+00 E= 9.002298D-02 MO Center= 1.4D-01, -5.7D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.190131 2 C s 104 1.744643 4 C pz 276 1.716738 10 C px 275 -1.682304 10 C s 363 -1.616912 13 C px 190 -1.376201 7 C py 102 1.333023 4 C px 364 1.286228 13 C py 46 -1.210659 2 C pz 191 1.106028 7 C pz Vector 80 Occ=0.000000D+00 E= 9.614030D-02 MO Center= 5.5D-02, -7.3D-02, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.027413 2 C s 188 -3.797079 7 C s 362 3.262974 13 C s 468 -2.866813 17 H s 277 -2.779810 10 C py 101 -2.484529 4 C s 275 2.066505 10 C s 365 -1.974480 13 C pz 184 -1.881300 7 C s 45 -1.747037 2 C py Vector 81 Occ=0.000000D+00 E= 9.895399D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.662946 2 C s 275 -4.646947 10 C s 362 3.506618 13 C s 277 3.378725 10 C py 101 -3.062504 4 C s 191 2.769291 7 C pz 102 2.539588 4 C px 45 -2.508601 2 C py 104 -2.018106 4 C pz 189 2.014204 7 C px Vector 82 Occ=0.000000D+00 E= 1.033440D-01 MO Center= -6.3D-01, 3.6D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.562891 4 C s 275 -9.022215 10 C s 44 -4.772141 2 C px 102 4.695887 4 C px 468 -4.006104 17 H s 276 2.785962 10 C px 277 2.515843 10 C py 278 2.236755 10 C pz 188 1.899826 7 C s 190 1.394835 7 C py Vector 83 Occ=0.000000D+00 E= 1.059757D-01 MO Center= -1.0D+00, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.582297 4 C s 188 -11.950629 7 C s 43 -10.357639 2 C s 102 4.491075 4 C px 468 4.444316 17 H s 275 -4.318520 10 C s 189 3.821989 7 C px 276 2.448481 10 C px 278 2.270435 10 C pz 362 2.070495 13 C s Vector 84 Occ=0.000000D+00 E= 1.102255D-01 MO Center= -6.1D-01, 1.4D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.019290 10 C s 362 -12.089690 13 C s 188 -6.515430 7 C s 468 -4.608425 17 H s 365 3.932001 13 C pz 104 -2.970596 4 C pz 101 2.658235 4 C s 102 -2.334772 4 C px 44 -2.284223 2 C px 271 2.039372 10 C s Vector 85 Occ=0.000000D+00 E= 1.159920D-01 MO Center= -7.9D-01, 2.1D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.373409 10 C s 188 -3.493774 7 C s 362 -2.598440 13 C s 103 -2.410721 4 C py 278 -2.055201 10 C pz 468 2.018632 17 H s 43 -1.639130 2 C s 277 -1.643556 10 C py 365 1.594318 13 C pz 276 -1.539831 10 C px Vector 86 Occ=0.000000D+00 E= 1.184646D-01 MO Center= -1.1D+00, 6.7D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.139598 4 C s 43 -11.127529 2 C s 45 4.675841 2 C py 468 -4.018199 17 H s 103 3.710406 4 C py 102 -3.525734 4 C px 44 -3.351159 2 C px 362 3.351427 13 C s 46 -2.258959 2 C pz 276 -1.396898 10 C px Vector 87 Occ=0.000000D+00 E= 1.288802D-01 MO Center= 2.8D-01, 9.3D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.248991 10 C s 188 -22.739125 7 C s 362 -21.666336 13 C s 101 19.897845 4 C s 43 -12.761955 2 C s 191 -7.165025 7 C pz 278 6.569357 10 C pz 365 4.865979 13 C pz 276 -4.835323 10 C px 190 -4.762132 7 C py Vector 88 Occ=0.000000D+00 E= 1.412407D-01 MO Center= 4.5D-01, -9.9D-02, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.216358 4 C s 188 -17.529196 7 C s 189 14.085452 7 C px 275 -7.754881 10 C s 102 6.635057 4 C px 43 -4.662128 2 C s 276 -3.862535 10 C px 278 3.748613 10 C pz 44 -3.134825 2 C px 103 -2.988723 4 C py Vector 89 Occ=0.000000D+00 E= 1.501484D-01 MO Center= -7.5D-02, -1.6D-01, -9.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.299049 7 C s 275 -40.514760 10 C s 101 -14.179173 4 C s 278 11.076671 10 C pz 191 10.086039 7 C pz 102 -9.924329 4 C px 43 -9.474836 2 C s 276 8.387293 10 C px 190 6.132164 7 C py 104 -5.245930 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570938D-01 MO Center= 2.3D-01, -2.3D-02, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.059331 13 C s 43 -16.986636 2 C s 278 -12.340046 10 C pz 189 -10.996739 7 C px 102 -8.836604 4 C px 103 8.160690 4 C py 275 -6.851777 10 C s 365 -5.349974 13 C pz 190 -5.128972 7 C py 101 -4.724260 4 C s Vector 91 Occ=0.000000D+00 E= 1.595370D-01 MO Center= 6.4D-01, -1.6D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 40.994664 4 C s 275 -35.528526 10 C s 188 -18.273235 7 C s 362 17.706261 13 C s 189 11.303740 7 C px 277 7.589760 10 C py 43 -7.518856 2 C s 102 7.159326 4 C px 191 6.260721 7 C pz 190 -5.960813 7 C py Vector 92 Occ=0.000000D+00 E= 1.653184D-01 MO Center= 3.8D-01, -8.1D-03, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.959611 2 C s 275 -18.264325 10 C s 188 13.909788 7 C s 278 11.530081 10 C pz 362 -9.952441 13 C s 189 9.806812 7 C px 103 -8.190512 4 C py 191 6.812461 7 C pz 102 6.552244 4 C px 101 -5.683875 4 C s Vector 93 Occ=0.000000D+00 E= 1.716895D-01 MO Center= -4.7D-01, -2.7D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.128107 2 C s 188 -29.414438 7 C s 101 -20.524711 4 C s 362 14.184060 13 C s 103 -11.649555 4 C py 191 -6.831955 7 C pz 45 -6.402553 2 C py 365 -4.258857 13 C pz 189 4.211996 7 C px 102 4.053402 4 C px Vector 94 Occ=0.000000D+00 E= 1.818267D-01 MO Center= 1.8D-01, -2.1D-01, 5.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.555074 7 C s 101 17.301474 4 C s 362 13.544557 13 C s 43 -9.373227 2 C s 278 -6.878628 10 C pz 103 4.394339 4 C py 190 -3.339101 7 C py 365 -3.353229 13 C pz 45 1.923107 2 C py 191 -1.797338 7 C pz Vector 95 Occ=0.000000D+00 E= 1.862077D-01 MO Center= -3.8D-01, 3.9D-01, -3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 20.376386 13 C s 43 -12.802571 2 C s 188 12.267960 7 C s 101 -11.214850 4 C s 189 -9.818525 7 C px 102 -9.375234 4 C px 278 -8.554941 10 C pz 275 -7.496390 10 C s 103 5.502090 4 C py 365 -5.041871 13 C pz Vector 96 Occ=0.000000D+00 E= 1.880316D-01 MO Center= -1.4D-01, 1.9D-01, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.328784 10 C s 188 -25.779667 7 C s 362 -25.320746 13 C s 101 23.962001 4 C s 43 -10.426876 2 C s 276 -7.507881 10 C px 365 6.271368 13 C pz 44 -4.348512 2 C px 191 -3.621733 7 C pz 102 3.037963 4 C px Vector 97 Occ=0.000000D+00 E= 1.997656D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.636617 4 C s 43 -29.917808 2 C s 188 -24.880909 7 C s 362 9.243218 13 C s 103 8.747313 4 C py 275 -6.465699 10 C s 45 6.433158 2 C py 102 5.853124 4 C px 278 -4.849454 10 C pz 97 -3.627226 4 C s Vector 98 Occ=0.000000D+00 E= 2.091624D-01 MO Center= -8.2D-01, 2.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.714898 4 C s 43 -13.035210 2 C s 188 -11.616603 7 C s 189 5.003315 7 C px 102 4.947387 4 C px 468 4.480790 17 H s 39 -4.226032 2 C s 362 -3.367784 13 C s 467 3.323282 17 H s 184 -2.824541 7 C s Vector 99 Occ=0.000000D+00 E= 2.168730D-01 MO Center= 8.3D-01, -3.0D-01, 5.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.728266 10 C s 188 -20.001586 7 C s 362 -19.917206 13 C s 43 12.895432 2 C s 103 -5.519965 4 C py 276 -5.428758 10 C px 101 -5.055975 4 C s 365 4.307390 13 C pz 278 4.255755 10 C pz 277 -3.757407 10 C py Vector 100 Occ=0.000000D+00 E= 2.213272D-01 MO Center= -5.2D-01, 5.1D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.565827 4 C s 188 -5.502533 7 C s 271 -2.588919 10 C s 275 2.489285 10 C s 102 2.310745 4 C px 189 2.294097 7 C px 43 -2.054382 2 C s 358 1.646573 13 C s 159 -1.617831 6 F s 72 -1.440098 3 F s Vector 101 Occ=0.000000D+00 E= 2.310450D-01 MO Center= 5.0D-01, -1.6D-01, -8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.702444 7 C s 101 -24.700464 4 C s 275 -24.289995 10 C s 43 11.308512 2 C s 191 5.946018 7 C pz 278 4.318154 10 C pz 190 3.890632 7 C py 102 -3.459423 4 C px 362 3.034384 13 C s 271 -2.995198 10 C s Vector 102 Occ=0.000000D+00 E= 2.337344D-01 MO Center= -2.7D-01, 1.4D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.339619 4 C s 43 -13.022614 2 C s 188 -9.587568 7 C s 189 5.202859 7 C px 275 -4.408054 10 C s 102 3.774324 4 C px 45 3.192910 2 C py 358 3.122365 13 C s 449 -2.353898 16 F s 103 2.166858 4 C py Vector 103 Occ=0.000000D+00 E= 2.391031D-01 MO Center= -3.7D-01, -4.0D-02, -8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.118653 7 C s 275 10.713686 10 C s 101 -9.011480 4 C s 362 -8.572435 13 C s 97 -6.493766 4 C s 189 -5.495586 7 C px 39 5.119484 2 C s 43 -4.694860 2 C s 102 -3.476376 4 C px 365 2.358730 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455747D-01 MO Center= 3.4D-01, -9.4D-02, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.530765 10 C s 362 -13.287648 13 C s 358 8.656512 13 C s 188 8.221108 7 C s 43 -4.227076 2 C s 365 3.964582 13 C pz 278 3.365323 10 C pz 276 -3.275019 10 C px 449 -2.730551 16 F s 420 -2.639882 15 F s Vector 105 Occ=0.000000D+00 E= 2.496478D-01 MO Center= -1.4D-01, 5.6D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.615203 4 C s 275 -14.041890 10 C s 43 -11.709062 2 C s 189 5.930803 7 C px 191 3.826498 7 C pz 188 -3.781781 7 C s 358 -3.798247 13 C s 277 3.769886 10 C py 103 3.635335 4 C py 102 3.478215 4 C px Vector 106 Occ=0.000000D+00 E= 2.512313D-01 MO Center= 5.8D-02, 5.7D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.441729 10 C s 43 8.984750 2 C s 101 -8.939520 4 C s 188 -8.839490 7 C s 358 -2.665383 13 C s 103 -2.451045 4 C py 97 2.372497 4 C s 276 -2.354389 10 C px 278 -2.288974 10 C pz 45 -2.144291 2 C py Vector 107 Occ=0.000000D+00 E= 2.639444D-01 MO Center= -7.0D-02, -5.1D-01, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.532467 4 C s 188 -10.045772 7 C s 43 -8.844207 2 C s 358 6.326935 13 C s 184 -4.914620 7 C s 275 -4.196688 10 C s 189 3.672359 7 C px 102 3.596632 4 C px 97 -3.113027 4 C s 246 2.375680 9 F s Vector 108 Occ=0.000000D+00 E= 2.711247D-01 MO Center= 4.7D-01, -4.3D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.081603 4 C s 188 -17.927423 7 C s 43 -15.296291 2 C s 275 12.405163 10 C s 362 -8.276839 13 C s 184 6.637667 7 C s 189 4.413172 7 C px 102 4.123870 4 C px 103 3.664987 4 C py 45 3.287336 2 C py Vector 109 Occ=0.000000D+00 E= 2.740444D-01 MO Center= 6.5D-01, 6.4D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.044932 7 C s 101 -14.966393 4 C s 275 -12.461246 10 C s 43 7.047704 2 C s 271 6.748238 10 C s 362 4.854578 13 C s 276 3.152027 10 C px 39 -2.808330 2 C s 304 -2.496036 11 F s 97 -2.401993 4 C s Vector 110 Occ=0.000000D+00 E= 2.800875D-01 MO Center= -7.0D-02, -4.2D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.889303 10 C s 362 -18.391376 13 C s 101 -12.288668 4 C s 188 -5.599794 7 C s 191 -5.333559 7 C pz 365 5.344363 13 C pz 189 -5.084617 7 C px 276 -4.920073 10 C px 277 -4.245466 10 C py 358 3.859420 13 C s Vector 111 Occ=0.000000D+00 E= 2.928640D-01 MO Center= 1.6D-02, 3.6D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.891840 4 C s 188 -20.715909 7 C s 275 -13.184840 10 C s 189 8.549006 7 C px 39 -8.406194 2 C s 102 6.761801 4 C px 468 4.856059 17 H s 271 -4.630682 10 C s 44 4.257415 2 C px 304 3.485977 11 F s Vector 112 Occ=0.000000D+00 E= 3.030934D-01 MO Center= -4.2D-01, -3.0D-01, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.435876 7 C s 275 -17.126281 10 C s 101 -13.071481 4 C s 191 5.989351 7 C pz 278 5.002479 10 C pz 102 -4.423204 4 C px 276 4.149084 10 C px 362 -4.150403 13 C s 190 3.887346 7 C py 97 3.556705 4 C s Vector 113 Occ=0.000000D+00 E= 3.090967D-01 MO Center= 6.4D-02, -3.7D-01, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.109920 7 C s 275 -17.490041 10 C s 101 14.756056 4 C s 43 -8.874830 2 C s 191 6.231875 7 C pz 97 5.933681 4 C s 278 4.561612 10 C pz 184 -4.135936 7 C s 103 3.914562 4 C py 271 3.868655 10 C s Vector 114 Occ=0.000000D+00 E= 3.146185D-01 MO Center= 9.3D-02, -4.3D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.499519 7 C s 275 -9.573181 10 C s 191 3.408683 7 C pz 184 3.359960 7 C s 43 -2.937139 2 C s 190 2.941885 7 C py 189 -2.482378 7 C px 358 -2.459005 13 C s 246 -2.202432 9 F s 276 2.181446 10 C px Vector 115 Occ=0.000000D+00 E= 3.174739D-01 MO Center= 3.9D-01, 3.9D-01, -4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.823791 10 C s 101 -4.857067 4 C s 276 -3.551264 10 C px 358 2.872887 13 C s 39 -2.832427 2 C s 362 -2.777443 13 C s 184 2.640465 7 C s 102 -2.329949 4 C px 104 -2.249169 4 C pz 72 1.849350 3 F s Vector 116 Occ=0.000000D+00 E= 3.211335D-01 MO Center= 7.8D-01, 3.0D-01, 7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.630183 10 C s 101 -8.188343 4 C s 362 -4.442191 13 C s 188 3.876037 7 C s 276 -3.854322 10 C px 184 -3.361044 7 C s 189 -3.165577 7 C px 391 -2.613889 14 F s 271 2.317143 10 C s 333 -2.219542 12 F s Vector 117 Occ=0.000000D+00 E= 3.274276D-01 MO Center= 5.1D-01, 3.2D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.489260 13 C s 44 -2.882915 2 C px 275 -2.325801 10 C s 468 -2.146067 17 H s 39 2.087865 2 C s 184 2.064041 7 C s 97 -1.868989 4 C s 190 1.694607 7 C py 103 -1.663888 4 C py 363 -1.533049 13 C px Vector 118 Occ=0.000000D+00 E= 3.304615D-01 MO Center= 2.5D-01, -4.4D-01, 7.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.953330 4 C s 188 4.756901 7 C s 43 -3.845305 2 C s 362 -3.654771 13 C s 275 -3.636508 10 C s 278 2.931750 10 C pz 102 2.474841 4 C px 39 -1.691036 2 C s 191 1.643725 7 C pz 363 -1.598423 13 C px Vector 119 Occ=0.000000D+00 E= 3.348855D-01 MO Center= 4.5D-01, 1.8D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.100440 4 C s 362 -8.440418 13 C s 278 6.526499 10 C pz 102 4.073712 4 C px 189 3.308808 7 C px 43 -3.246885 2 C s 97 3.178074 4 C s 271 -2.599275 10 C s 159 -2.389678 6 F s 190 2.190785 7 C py Vector 120 Occ=0.000000D+00 E= 3.402638D-01 MO Center= -2.0D-01, -2.6D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.512574 13 C s 275 13.529389 10 C s 188 5.908244 7 C s 101 -4.313528 4 C s 278 3.940881 10 C pz 102 -3.658847 4 C px 277 -3.185577 10 C py 365 2.867421 13 C pz 304 -2.331800 11 F s 276 -2.196622 10 C px Vector 121 Occ=0.000000D+00 E= 3.516802D-01 MO Center= -5.6D-01, -5.4D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.558743 2 C s 101 -10.508927 4 C s 275 -4.182096 10 C s 103 -3.532819 4 C py 102 3.439489 4 C px 188 3.296728 7 C s 39 2.656043 2 C s 45 -2.532261 2 C py 104 2.075731 4 C pz 278 1.862814 10 C pz Vector 122 Occ=0.000000D+00 E= 3.545449D-01 MO Center= -2.0D-01, 4.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.508071 13 C s 97 3.320858 4 C s 14 2.552842 1 F s 44 -2.547638 2 C px 278 -2.257596 10 C pz 468 -2.248655 17 H s 104 -2.021411 4 C pz 43 -1.796270 2 C s 191 1.604664 7 C pz 102 -1.591377 4 C px Vector 123 Occ=0.000000D+00 E= 3.558411D-01 MO Center= -3.1D-01, 8.0D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.170984 2 C s 101 -3.438542 4 C s 271 3.015474 10 C s 102 -2.788912 4 C px 72 -2.036932 3 F s 217 1.850702 8 F s 190 1.765910 7 C py 191 -1.702226 7 C pz 449 1.651192 16 F s 275 -1.563442 10 C s Vector 124 Occ=0.000000D+00 E= 3.616054D-01 MO Center= 2.8D-02, -4.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.419599 7 C pz 189 4.372510 7 C px 43 3.834265 2 C s 101 -3.121498 4 C s 104 -2.436502 4 C pz 130 2.240538 5 F s 103 -2.054172 4 C py 333 -2.055408 12 F s 276 -1.754183 10 C px 39 -1.624867 2 C s Vector 125 Occ=0.000000D+00 E= 3.672144D-01 MO Center= -1.5D-02, -5.7D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.278534 10 C s 101 6.539516 4 C s 188 -6.353088 7 C s 43 -3.926331 2 C s 190 -3.736462 7 C py 102 -3.694079 4 C px 362 -3.623130 13 C s 278 3.540194 10 C pz 103 2.891926 4 C py 39 2.667185 2 C s Vector 126 Occ=0.000000D+00 E= 3.723111D-01 MO Center= -5.6D-02, 7.9D-02, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.718033 2 C s 101 -10.646162 4 C s 103 -4.969561 4 C py 277 -4.538364 10 C py 39 4.476974 2 C s 97 -4.470592 4 C s 278 -3.807202 10 C pz 364 2.989462 13 C py 275 2.695131 10 C s 190 2.354573 7 C py Vector 127 Occ=0.000000D+00 E= 3.743137D-01 MO Center= -9.4D-01, 6.6D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.371221 13 C s 43 -7.977067 2 C s 275 -4.978854 10 C s 468 4.135542 17 H s 97 -3.770710 4 C s 184 2.662659 7 C s 358 -2.607023 13 C s 365 -2.511702 13 C pz 190 2.445309 7 C py 217 -2.236211 8 F s Vector 128 Occ=0.000000D+00 E= 3.838653D-01 MO Center= -1.2D-01, 1.4D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.534189 10 C s 362 -7.239909 13 C s 104 5.962668 4 C pz 276 -5.798518 10 C px 43 -5.433743 2 C s 101 4.546319 4 C s 184 -4.363472 7 C s 188 -4.267393 7 C s 191 -3.883590 7 C pz 271 2.806708 10 C s Vector 129 Occ=0.000000D+00 E= 3.880030D-01 MO Center= 4.8D-02, 2.0D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.070245 2 C s 189 6.282846 7 C px 101 -6.157778 4 C s 362 -5.569400 13 C s 278 4.908347 10 C pz 103 -4.549873 4 C py 104 -4.054109 4 C pz 39 3.988041 2 C s 190 3.086244 7 C py 191 2.662141 7 C pz Vector 130 Occ=0.000000D+00 E= 3.930095D-01 MO Center= -4.8D-01, 4.4D-01, 8.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.415982 4 C s 43 -18.494774 2 C s 275 -8.386584 10 C s 362 -4.051284 13 C s 271 3.980919 10 C s 189 3.795258 7 C px 358 -3.519860 13 C s 420 3.480852 15 F s 102 3.242156 4 C px 39 3.181164 2 C s Vector 131 Occ=0.000000D+00 E= 4.050910D-01 MO Center= 1.2D-01, -4.2D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.736248 7 C s 43 -17.408115 2 C s 362 -11.551187 13 C s 189 -8.888643 7 C px 103 7.363098 4 C py 101 -7.089858 4 C s 102 -7.016898 4 C px 191 4.806876 7 C pz 365 3.524598 13 C pz 45 3.378826 2 C py Vector 132 Occ=0.000000D+00 E= 4.077946D-01 MO Center= 4.2D-02, -2.1D-02, -6.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.837520 7 C s 275 -22.599442 10 C s 278 12.069159 10 C pz 189 10.492965 7 C px 190 8.516426 7 C py 191 6.301299 7 C pz 101 5.020928 4 C s 103 -4.829624 4 C py 362 -4.038459 13 C s 104 -3.548287 4 C pz Vector 133 Occ=0.000000D+00 E= 4.141693D-01 MO Center= -8.6D-04, 2.2D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.243343 7 C s 275 -31.908923 10 C s 101 -19.705693 4 C s 43 15.790255 2 C s 362 12.486669 13 C s 191 7.538331 7 C pz 276 4.375890 10 C px 72 -3.751489 3 F s 45 -3.300260 2 C py 277 3.247124 10 C py Vector 134 Occ=0.000000D+00 E= 4.173502D-01 MO Center= 1.8D-01, 1.2D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.731096 4 C s 188 -36.965453 7 C s 43 -17.613629 2 C s 362 11.954123 13 C s 275 -9.727217 10 C s 189 9.153656 7 C px 102 7.379568 4 C px 278 -6.394906 10 C pz 103 6.333865 4 C py 190 -5.174093 7 C py Vector 135 Occ=0.000000D+00 E= 4.228766D-01 MO Center= 3.3D-01, -4.2D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.070711 7 C s 101 -22.782051 4 C s 275 -11.045291 10 C s 43 9.029032 2 C s 271 6.506745 10 C s 190 5.609631 7 C py 103 -4.707806 4 C py 304 -4.042898 11 F s 184 -3.735102 7 C s 189 -3.398720 7 C px Vector 136 Occ=0.000000D+00 E= 4.293018D-01 MO Center= 3.7D-01, -1.5D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.677782 7 C s 101 -21.189712 4 C s 275 -20.681898 10 C s 276 5.457536 10 C px 43 5.198075 2 C s 278 5.023309 10 C pz 102 -4.624254 4 C px 358 -4.434125 13 C s 449 4.249924 16 F s 97 4.072368 4 C s Vector 137 Occ=0.000000D+00 E= 4.419640D-01 MO Center= 3.1D-01, -1.3D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.791795 10 C s 188 -46.046923 7 C s 362 -31.756667 13 C s 43 18.217378 2 C s 102 9.976804 4 C px 103 -9.061843 4 C py 276 -8.967480 10 C px 189 7.358314 7 C px 365 6.997411 13 C pz 278 5.874844 10 C pz Vector 138 Occ=0.000000D+00 E= 4.426680D-01 MO Center= -3.9D-01, -5.8D-01, -7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.984845 4 C s 188 -28.924371 7 C s 362 -14.162539 13 C s 189 9.058180 7 C px 102 8.531899 4 C px 275 7.453500 10 C s 184 6.466322 7 C s 97 -6.026413 4 C s 278 5.071770 10 C pz 365 3.836592 13 C pz Vector 139 Occ=0.000000D+00 E= 4.525614D-01 MO Center= 2.6D-01, 9.0D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.323320 10 C s 188 -27.619198 7 C s 362 -23.334132 13 C s 43 11.751815 2 C s 101 -10.665370 4 C s 191 -7.730829 7 C pz 276 -6.244023 10 C px 365 5.250935 13 C pz 277 -5.029149 10 C py 103 -4.134476 4 C py Vector 140 Occ=0.000000D+00 E= 4.615036D-01 MO Center= 4.0D-01, 2.4D-03, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 58.222351 10 C s 188 -38.519303 7 C s 43 -16.700748 2 C s 191 -12.273895 7 C pz 189 -10.043090 7 C px 101 9.511257 4 C s 278 -8.656750 10 C pz 276 -8.489879 10 C px 362 -6.841409 13 C s 277 -5.997146 10 C py Vector 141 Occ=0.000000D+00 E= 4.671591D-01 MO Center= -9.0D-03, 1.1D-02, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 27.691790 10 C s 101 21.738473 4 C s 362 -16.974225 13 C s 188 -15.246127 7 C s 184 -9.912148 7 C s 43 -8.500301 2 C s 276 -4.640553 10 C px 102 4.439022 4 C px 358 4.245670 13 C s 39 4.086750 2 C s Vector 142 Occ=0.000000D+00 E= 4.795669D-01 MO Center= -2.0D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.583296 7 C s 101 -20.747546 4 C s 275 11.152835 10 C s 97 -10.535672 4 C s 184 10.098526 7 C s 102 -6.651673 4 C px 362 -6.661084 13 C s 246 -6.390956 9 F s 189 -5.966716 7 C px 159 4.909726 6 F s Vector 143 Occ=0.000000D+00 E= 4.894453D-01 MO Center= 6.0D-01, -1.8D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.334907 7 C s 362 25.268474 13 C s 101 25.028389 4 C s 275 -21.104358 10 C s 278 -9.838906 10 C pz 43 -9.286685 2 C s 184 -7.798884 7 C s 97 6.546022 4 C s 190 -6.271180 7 C py 217 5.908377 8 F s Vector 144 Occ=0.000000D+00 E= 5.001765D-01 MO Center= -3.7D-01, 2.2D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.785045 4 C s 43 -34.783154 2 C s 362 -15.021698 13 C s 275 12.824261 10 C s 103 9.723710 4 C py 184 -9.470333 7 C s 39 -8.821519 2 C s 45 6.908664 2 C py 271 -5.137039 10 C s 130 -4.871176 5 F s Vector 145 Occ=0.000000D+00 E= 5.063359D-01 MO Center= -3.5D-01, 3.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.226023 10 C s 101 24.780264 4 C s 188 -22.329937 7 C s 362 -15.104512 13 C s 43 -11.253720 2 C s 97 9.443173 4 C s 333 -6.853071 12 F s 130 -6.380146 5 F s 276 -6.031606 10 C px 277 -4.475586 10 C py Vector 146 Occ=0.000000D+00 E= 5.222523D-01 MO Center= 3.6D-01, -7.7D-02, 7.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 45.926264 7 C s 362 -19.299930 13 C s 271 -15.446812 10 C s 101 -14.323960 4 C s 278 6.768242 10 C pz 217 -6.700773 8 F s 189 -6.357728 7 C px 275 6.332404 10 C s 190 5.924890 7 C py 102 -5.783695 4 C px Vector 147 Occ=0.000000D+00 E= 5.277329D-01 MO Center= 9.1D-02, -8.7D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.881787 4 C s 271 16.472366 10 C s 43 -10.098966 2 C s 184 -9.882491 7 C s 188 -7.892021 7 C s 275 -7.420835 10 C s 39 -6.953899 2 C s 358 -5.143002 13 C s 103 5.109464 4 C py 333 -4.602776 12 F s Vector 148 Occ=0.000000D+00 E= 5.503495D-01 MO Center= -1.1D+00, 2.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.562313 4 C s 43 -33.037207 2 C s 275 -17.456115 10 C s 358 12.673887 13 C s 39 -9.982669 2 C s 103 9.115650 4 C py 188 -6.355696 7 C s 45 6.285975 2 C py 184 6.149360 7 C s 189 5.978460 7 C px Vector 149 Occ=0.000000D+00 E= 5.631548D-01 MO Center= -8.0D-01, 5.8D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.147171 7 C s 358 -10.584980 13 C s 101 8.412712 4 C s 97 7.473313 4 C s 274 6.350862 10 C pz 43 -5.402894 2 C s 39 -4.242993 2 C s 42 3.905987 2 C pz 14 -3.321420 1 F s 271 3.330701 10 C s Vector 150 Occ=0.000000D+00 E= 5.692395D-01 MO Center= -6.5D-01, 4.5D-01, -2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.587388 10 C s 188 -11.584180 7 C s 362 -9.795881 13 C s 358 -9.062322 13 C s 39 4.587455 2 C s 97 4.267694 4 C s 449 4.284286 16 F s 184 -4.039506 7 C s 101 3.541734 4 C s 40 3.344003 2 C px Vector 151 Occ=0.000000D+00 E= 5.894437D-01 MO Center= -1.2D+00, 1.4D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.570110 4 C s 43 -13.053864 2 C s 39 8.256851 2 C s 97 -6.665881 4 C s 358 -4.981559 13 C s 188 -4.527504 7 C s 98 3.982378 4 C px 184 -3.743678 7 C s 102 3.447624 4 C px 275 -3.415685 10 C s Vector 152 Occ=0.000000D+00 E= 6.124001D-01 MO Center= -9.7D-01, 6.3D-01, -7.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.506676 7 C s 184 -15.546402 7 C s 362 -10.310364 13 C s 275 8.264531 10 C s 39 -8.009895 2 C s 43 -6.522812 2 C s 101 -6.030423 4 C s 98 5.796016 4 C px 41 -5.071634 2 C py 72 4.501955 3 F s Vector 153 Occ=0.000000D+00 E= 6.282432D-01 MO Center= 1.1D-01, -3.3D-01, 5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.418628 10 C s 97 14.152791 4 C s 275 -13.523590 10 C s 358 -10.050649 13 C s 43 8.272633 2 C s 39 5.545084 2 C s 184 4.621224 7 C s 361 -4.619452 13 C pz 391 4.534388 14 F s 273 4.447549 10 C py Vector 154 Occ=0.000000D+00 E= 6.315643D-01 MO Center= -5.6D-01, 4.4D-01, 1.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.143828 4 C s 188 -15.708506 7 C s 184 -13.447590 7 C s 271 10.377484 10 C s 275 10.325901 10 C s 101 8.430617 4 C s 449 -4.438595 16 F s 14 -4.399500 1 F s 93 -4.343441 4 C s 362 -3.363331 13 C s Vector 155 Occ=0.000000D+00 E= 6.413799D-01 MO Center= 3.3D-01, -5.3D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.911459 13 C s 39 8.200290 2 C s 101 -7.387167 4 C s 275 6.961821 10 C s 354 -5.766516 13 C s 420 -5.250297 15 F s 97 5.193961 4 C s 43 4.106021 2 C s 99 -3.944938 4 C py 449 -3.503189 16 F s Vector 156 Occ=0.000000D+00 E= 6.496077D-01 MO Center= 4.3D-01, 3.0D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.218407 13 C s 97 10.850961 4 C s 101 -10.659006 4 C s 184 -9.375046 7 C s 275 9.268295 10 C s 271 -7.082001 10 C s 274 -6.687871 10 C pz 185 -5.744715 7 C px 362 -5.721227 13 C s 188 5.272694 7 C s Vector 157 Occ=0.000000D+00 E= 6.567637D-01 MO Center= 3.6D-02, -3.6D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.269021 7 C s 188 6.989515 7 C s 189 -4.246976 7 C px 275 4.221952 10 C s 130 -3.828602 5 F s 362 -3.741564 13 C s 72 3.696327 3 F s 358 3.663133 13 C s 246 -3.515379 9 F s 180 -3.469355 7 C s Vector 158 Occ=0.000000D+00 E= 6.718271D-01 MO Center= 2.7D-01, -2.7D-01, -2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.173628 7 C s 188 -13.593964 7 C s 275 12.903608 10 C s 101 12.346311 4 C s 358 9.863270 13 C s 271 -9.644551 10 C s 39 -8.278861 2 C s 43 -7.790340 2 C s 362 -6.094795 13 C s 246 -5.762723 9 F s Vector 159 Occ=0.000000D+00 E= 6.763829D-01 MO Center= -2.6D-01, 4.4D-01, -5.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.450617 10 C s 39 13.760199 2 C s 97 -9.734499 4 C s 101 -8.047406 4 C s 14 -5.886431 1 F s 275 5.200890 10 C s 159 4.684611 6 F s 267 -4.455631 10 C s 43 4.412271 2 C s 304 -4.230055 11 F s Vector 160 Occ=0.000000D+00 E= 6.878825D-01 MO Center= -2.0D-01, 3.8D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.643002 2 C s 101 15.743820 4 C s 275 15.644254 10 C s 358 15.083639 13 C s 184 10.233538 7 C s 362 -8.980759 13 C s 271 -8.678709 10 C s 97 -8.258882 4 C s 43 -7.440678 2 C s 72 -6.637887 3 F s Vector 161 Occ=0.000000D+00 E= 6.972116D-01 MO Center= 2.4D-01, -2.7D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.832471 7 C s 97 21.534203 4 C s 271 20.972714 10 C s 184 -11.473822 7 C s 362 -9.414149 13 C s 358 -8.567082 13 C s 304 -8.484546 11 F s 101 -7.951173 4 C s 333 -7.923514 12 F s 39 -6.782122 2 C s Vector 162 Occ=0.000000D+00 E= 7.121930D-01 MO Center= -1.7D-01, 1.2D-01, 1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.517353 4 C s 358 -18.309733 13 C s 275 -12.206422 10 C s 43 -11.168544 2 C s 271 9.801533 10 C s 97 6.165329 4 C s 159 -5.765096 6 F s 420 5.533745 15 F s 103 4.853711 4 C py 354 4.332383 13 C s Vector 163 Occ=0.000000D+00 E= 7.296063D-01 MO Center= 2.4D-01, -1.2D-01, -1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.842855 10 C s 97 15.281275 4 C s 271 -14.850716 10 C s 362 -9.442329 13 C s 188 -7.467574 7 C s 39 -7.425985 2 C s 333 5.939681 12 F s 184 4.309757 7 C s 217 -4.213266 8 F s 130 -4.063878 5 F s Vector 164 Occ=0.000000D+00 E= 7.528644D-01 MO Center= 4.0D-01, -1.5D-01, 6.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.880443 7 C s 275 -20.841346 10 C s 101 -13.174762 4 C s 39 12.717632 2 C s 43 7.775043 2 C s 184 -7.687821 7 C s 271 -5.808085 10 C s 360 5.531020 13 C py 391 5.033827 14 F s 191 4.490036 7 C pz Vector 165 Occ=0.000000D+00 E= 7.685832D-01 MO Center= -2.2D-01, -1.6D-01, 1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.276201 7 C s 39 -16.194124 2 C s 101 15.502560 4 C s 188 -12.577071 7 C s 275 12.510757 10 C s 358 -12.176020 13 C s 43 -7.876065 2 C s 180 -5.413686 7 C s 217 -5.434568 8 F s 362 -4.996040 13 C s Vector 166 Occ=0.000000D+00 E= 7.856935D-01 MO Center= -9.8D-01, 6.0D-01, -5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.354733 13 C s 275 -11.767017 10 C s 39 -11.530200 2 C s 188 10.751440 7 C s 271 -9.171933 10 C s 184 6.813896 7 C s 14 6.134830 1 F s 97 6.062643 4 C s 362 5.929934 13 C s 101 -5.496894 4 C s Vector 167 Occ=0.000000D+00 E= 7.992410D-01 MO Center= -2.5D-01, 1.5D-01, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.462921 4 C s 271 -22.925170 10 C s 39 -20.205451 2 C s 358 19.080346 13 C s 275 7.084918 10 C s 93 -5.702846 4 C s 267 4.994251 10 C s 99 4.873274 4 C py 185 4.282694 7 C px 184 -4.210467 7 C s Vector 168 Occ=0.000000D+00 E= 8.090213D-01 MO Center= 5.7D-01, 1.1D-01, 2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.637081 2 C s 275 5.578421 10 C s 271 5.445751 10 C s 362 -4.552513 13 C s 14 -4.319701 1 F s 35 -3.904347 2 C s 186 -3.857485 7 C py 449 3.456731 16 F s 359 2.982310 13 C px 217 -2.795154 8 F s Vector 169 Occ=0.000000D+00 E= 8.238338D-01 MO Center= -1.2D-01, -4.4D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.494237 7 C s 271 -15.435338 10 C s 97 -11.049156 4 C s 101 -9.823401 4 C s 43 8.752698 2 C s 180 -5.711785 7 C s 187 5.478794 7 C pz 159 4.698583 6 F s 449 4.702147 16 F s 359 4.525342 13 C px Vector 170 Occ=0.000000D+00 E= 8.886039D-01 MO Center= -3.1D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.980940 4 C s 275 -6.121842 10 C s 188 -4.352209 7 C s 130 -3.700693 5 F s 185 -3.696820 7 C px 189 3.342780 7 C px 102 3.010717 4 C px 333 2.989369 12 F s 100 2.878652 4 C pz 273 -2.781788 10 C py Vector 171 Occ=0.000000D+00 E= 9.144877D-01 MO Center= -2.9D-01, 1.3D-01, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.532474 10 C s 97 -10.985111 4 C s 186 -7.677799 7 C py 358 -5.859900 13 C s 39 5.726421 2 C s 100 -5.735273 4 C pz 246 4.903608 9 F s 273 4.669164 10 C py 130 4.479761 5 F s 217 -4.130941 8 F s Vector 172 Occ=0.000000D+00 E= 9.723163D-01 MO Center= -6.7D-01, 3.5D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.201978 2 C s 271 7.477574 10 C s 40 4.761372 2 C px 275 4.713058 10 C s 101 3.920320 4 C s 333 -3.695370 12 F s 98 -3.497309 4 C px 362 -3.469732 13 C s 273 3.143988 10 C py 184 -2.997173 7 C s Vector 173 Occ=0.000000D+00 E= 9.823369D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.738366 10 C s 188 6.392464 7 C s 358 -5.976654 13 C s 271 4.573930 10 C s 362 4.195339 13 C s 100 -3.125928 4 C pz 304 -3.021920 11 F s 187 2.751937 7 C pz 101 -2.265012 4 C s 360 2.260727 13 C py Vector 174 Occ=0.000000D+00 E= 9.968101D-01 MO Center= -7.7D-01, 2.7D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.690451 10 C s 362 -4.750116 13 C s 101 4.475720 4 C s 188 -4.330195 7 C s 100 3.876180 4 C pz 159 3.672413 6 F s 186 -3.532025 7 C py 97 2.552199 4 C s 99 2.157100 4 C py 420 2.152311 15 F s Vector 175 Occ=0.000000D+00 E= 1.025903D+00 MO Center= -1.5D-01, -3.8D-02, 4.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.924718 4 C s 39 8.806774 2 C s 358 -8.191556 13 C s 362 -5.978707 13 C s 275 5.182986 10 C s 271 5.105018 10 C s 188 4.422733 7 C s 184 4.040208 7 C s 272 -3.895491 10 C px 99 -3.871183 4 C py Vector 176 Occ=0.000000D+00 E= 1.028955D+00 MO Center= -1.3D-01, 1.9D-01, 9.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.009900 7 C s 101 -6.218906 4 C s 184 6.121833 7 C s 272 5.280272 10 C px 362 -4.173330 13 C s 185 -3.768174 7 C px 189 -3.225998 7 C px 304 -2.900938 11 F s 42 2.570167 2 C pz 98 -2.581983 4 C px Vector 177 Occ=0.000000D+00 E= 1.059584D+00 MO Center= 3.0D-02, -1.8D-02, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.210924 2 C s 101 -6.235537 4 C s 185 -4.638905 7 C px 360 3.966144 13 C py 186 -3.733284 7 C py 97 -3.511722 4 C s 246 3.509711 9 F s 274 -3.394854 10 C pz 420 -3.369895 15 F s 98 -2.903358 4 C px Vector 178 Occ=0.000000D+00 E= 1.079010D+00 MO Center= -7.9D-01, 3.7D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.975735 4 C s 188 -11.231339 7 C s 184 -7.024106 7 C s 97 5.139071 4 C s 43 -4.507567 2 C s 100 4.490707 4 C pz 39 -4.073583 2 C s 273 3.944604 10 C py 42 -3.265837 2 C pz 362 3.213581 13 C s Vector 179 Occ=0.000000D+00 E= 1.110978D+00 MO Center= -5.4D-01, 1.1D-01, -7.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.877093 7 C s 271 -8.008870 10 C s 275 -6.396088 10 C s 188 4.756343 7 C s 358 4.704248 13 C s 359 -3.785655 13 C px 449 -3.750933 16 F s 272 3.665890 10 C px 100 3.282919 4 C pz 97 -3.168021 4 C s Vector 180 Occ=0.000000D+00 E= 1.135212D+00 MO Center= 3.4D-02, 7.0D-02, 5.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.954819 4 C s 275 -8.894589 10 C s 97 8.344032 4 C s 271 -6.897533 10 C s 43 -5.700384 2 C s 39 -5.434232 2 C s 186 -4.638173 7 C py 99 4.189473 4 C py 217 -3.523991 8 F s 41 3.264746 2 C py Vector 181 Occ=0.000000D+00 E= 1.147120D+00 MO Center= -5.3D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.120911 7 C pz 275 -3.460907 10 C s 42 -3.298580 2 C pz 246 2.864841 9 F s 72 -2.786117 3 F s 360 -2.735843 13 C py 362 2.521293 13 C s 43 2.200524 2 C s 449 2.189782 16 F s 39 2.150828 2 C s Vector 182 Occ=0.000000D+00 E= 1.178456D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.690977 7 C s 271 -8.497611 10 C s 358 5.011081 13 C s 184 3.544225 7 C s 272 3.506778 10 C px 14 3.465153 1 F s 361 -3.305916 13 C pz 275 -3.154182 10 C s 42 -2.601395 2 C pz 101 -2.464894 4 C s Vector 183 Occ=0.000000D+00 E= 1.190235D+00 MO Center= -5.1D-01, 3.0D-01, -1.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.907046 4 C s 271 9.524307 10 C s 188 -8.988228 7 C s 184 -7.075861 7 C s 358 -5.478333 13 C s 361 4.196546 13 C pz 43 -4.032434 2 C s 42 -3.794050 2 C pz 275 3.518527 10 C s 97 3.434595 4 C s Vector 184 Occ=0.000000D+00 E= 1.205350D+00 MO Center= -3.4D-01, 1.3D-01, -3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.404805 7 C s 271 -5.765510 10 C s 188 4.239277 7 C s 97 -4.200481 4 C s 39 3.746096 2 C s 358 3.451828 13 C s 41 -3.172908 2 C py 187 3.060840 7 C pz 43 -2.128063 2 C s 362 -2.094346 13 C s Vector 185 Occ=0.000000D+00 E= 1.218149D+00 MO Center= -6.1D-01, 3.6D-01, -2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.545887 2 C py 271 -4.895355 10 C s 39 -4.491278 2 C s 98 -4.155500 4 C px 184 3.331206 7 C s 99 2.527819 4 C py 10 -2.375393 1 F s 186 2.281268 7 C py 359 2.285603 13 C px 275 2.059872 10 C s Vector 186 Occ=0.000000D+00 E= 1.244475D+00 MO Center= -5.4D-02, -1.3D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.828108 13 C s 271 -6.129339 10 C s 39 5.810028 2 C s 361 -5.215254 13 C pz 274 -4.333225 10 C pz 43 3.838166 2 C s 184 3.796110 7 C s 101 -3.013304 4 C s 99 -2.939041 4 C py 372 -2.616192 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256285D+00 MO Center= 2.7D-01, 9.3D-02, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.766137 13 C s 98 3.086210 4 C px 39 3.045200 2 C s 449 -2.823370 16 F s 101 -2.287767 4 C s 275 2.178419 10 C s 359 -2.102528 13 C px 180 -2.083741 7 C s 271 -2.020408 10 C s 185 1.981111 7 C px Vector 188 Occ=0.000000D+00 E= 1.259906D+00 MO Center= -1.6D-02, 8.7D-02, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.644099 4 C s 188 4.617068 7 C s 184 -3.742652 7 C s 101 -3.139474 4 C s 39 -3.085754 2 C s 14 3.051303 1 F s 333 -2.927819 12 F s 273 2.808716 10 C py 391 2.486232 14 F s 42 -2.298879 2 C pz Vector 189 Occ=0.000000D+00 E= 1.264859D+00 MO Center= 1.7D-01, 2.2D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.421412 7 C s 271 -12.877754 10 C s 97 -8.998066 4 C s 101 5.091436 4 C s 267 4.724792 10 C s 180 -3.948479 7 C s 288 3.598468 10 C dyy 43 -3.228776 2 C s 285 3.164775 10 C dxx 290 3.117125 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286292D+00 MO Center= -1.1D-01, -1.6D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.582285 7 C s 14 -3.153326 1 F s 43 -3.081841 2 C s 97 -2.875975 4 C s 39 2.719534 2 C s 188 2.697387 7 C s 159 2.253077 6 F s 242 2.260482 9 F s 304 2.209937 11 F s 72 2.127521 3 F s Vector 191 Occ=0.000000D+00 E= 1.295204D+00 MO Center= 6.2D-02, -9.7D-02, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.731126 10 C s 101 4.458459 4 C s 97 -4.171649 4 C s 188 -3.489364 7 C s 362 -3.320476 13 C s 72 -2.660091 3 F s 272 -2.341542 10 C px 304 2.188641 11 F s 159 -2.155592 6 F s 100 -2.109120 4 C pz Vector 192 Occ=0.000000D+00 E= 1.299595D+00 MO Center= 6.2D-01, 1.1D-01, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.919556 10 C s 43 -6.187223 2 C s 101 5.817963 4 C s 362 -5.417229 13 C s 420 3.157211 15 F s 184 -2.479314 7 C s 97 -2.342513 4 C s 103 2.305795 4 C py 186 -2.291581 7 C py 188 -2.282198 7 C s Vector 193 Occ=0.000000D+00 E= 1.310537D+00 MO Center= 1.5D-01, -2.9D-01, 4.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.817831 10 C s 101 2.759581 4 C s 184 -2.586078 7 C s 97 2.534369 4 C s 391 2.546269 14 F s 449 -2.179855 16 F s 72 2.164189 3 F s 43 -2.013519 2 C s 98 -1.925500 4 C px 185 -1.799873 7 C px Vector 194 Occ=0.000000D+00 E= 1.315237D+00 MO Center= 2.7D-01, -6.6D-01, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.218320 10 C s 362 -7.833911 13 C s 43 -4.121903 2 C s 358 3.961395 13 C s 101 3.158282 4 C s 246 -2.974826 9 F s 271 -2.848552 10 C s 184 -2.595666 7 C s 203 2.237656 7 C dzz 185 2.189980 7 C px Vector 195 Occ=0.000000D+00 E= 1.320306D+00 MO Center= -2.4D-01, 4.6D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.685578 10 C s 188 -4.811841 7 C s 358 -3.982077 13 C s 97 -3.760754 4 C s 329 -3.532252 12 F s 43 3.368882 2 C s 362 3.283954 13 C s 274 2.563855 10 C pz 101 -2.502585 4 C s 184 2.262901 7 C s Vector 196 Occ=0.000000D+00 E= 1.323728D+00 MO Center= -2.0D-01, -1.7D-01, -5.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.279283 7 C s 188 4.182729 7 C s 98 3.984623 4 C px 185 3.713192 7 C px 217 -2.945250 8 F s 39 2.302350 2 C s 271 -2.243058 10 C s 68 2.213729 3 F s 362 -2.185520 13 C s 420 -1.927244 15 F s Vector 197 Occ=0.000000D+00 E= 1.333360D+00 MO Center= 2.0D-01, 1.2D-01, 2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.106275 2 C s 101 -8.731305 4 C s 188 -4.715560 7 C s 39 -4.487759 2 C s 184 4.348126 7 C s 275 3.028321 10 C s 159 2.897439 6 F s 97 -2.739894 4 C s 271 -2.456870 10 C s 103 -2.409410 4 C py Vector 198 Occ=0.000000D+00 E= 1.341326D+00 MO Center= 3.5D-02, 3.9D-02, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.609952 4 C s 184 -9.502074 7 C s 97 8.853889 4 C s 358 5.751040 13 C s 188 5.184760 7 C s 43 4.257788 2 C s 93 -2.644768 4 C s 98 2.386382 4 C px 449 -2.368218 16 F s 39 -2.340980 2 C s Vector 199 Occ=0.000000D+00 E= 1.344020D+00 MO Center= -6.7D-02, 5.4D-02, 3.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.000756 13 C s 188 -7.023812 7 C s 97 6.553832 4 C s 101 6.569019 4 C s 39 -5.603852 2 C s 43 -5.155257 2 C s 271 -4.875204 10 C s 275 -3.829245 10 C s 278 -3.674331 10 C pz 449 -3.463106 16 F s Vector 200 Occ=0.000000D+00 E= 1.350490D+00 MO Center= -5.9D-01, -4.9D-02, -4.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.418446 10 C s 275 -6.339869 10 C s 101 5.747404 4 C s 97 -3.673579 4 C s 43 -2.558283 2 C s 267 -2.438150 10 C s 188 2.181623 7 C s 242 2.109146 9 F s 159 -1.993562 6 F s 288 -2.001436 10 C dyy Vector 201 Occ=0.000000D+00 E= 1.355760D+00 MO Center= 1.5D-01, 7.3D-02, 9.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.621577 7 C s 184 -7.610302 7 C s 275 -6.017998 10 C s 271 5.376876 10 C s 97 3.564709 4 C s 362 -3.441925 13 C s 274 -3.324810 10 C pz 278 2.931950 10 C pz 187 -2.876236 7 C pz 43 -2.662941 2 C s Vector 202 Occ=0.000000D+00 E= 1.360070D+00 MO Center= -1.0D-01, -4.2D-01, 5.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.417459 7 C s 362 -5.192005 13 C s 39 4.109913 2 C s 213 3.427642 8 F s 217 -3.290072 8 F s 101 -3.107962 4 C s 191 2.749400 7 C pz 271 2.677372 10 C s 43 2.288265 2 C s 391 2.157595 14 F s Vector 203 Occ=0.000000D+00 E= 1.364686D+00 MO Center= 5.0D-02, 1.2D-01, 2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.217699 2 C s 101 -11.011600 4 C s 362 -9.956780 13 C s 275 9.836265 10 C s 103 -4.589858 4 C py 278 3.379168 10 C pz 45 -2.817808 2 C py 391 2.820714 14 F s 387 -2.708650 14 F s 188 -2.631549 7 C s Vector 204 Occ=0.000000D+00 E= 1.373164D+00 MO Center= -1.2D-01, 1.1D-01, -1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.863620 4 C s 275 11.602345 10 C s 188 -10.760531 7 C s 362 -7.428480 13 C s 43 -7.297234 2 C s 97 -4.802548 4 C s 271 -3.977374 10 C s 184 3.858596 7 C s 126 -2.761389 5 F s 10 2.642422 1 F s Vector 205 Occ=0.000000D+00 E= 1.379499D+00 MO Center= 4.5D-01, -5.4D-02, 4.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.900873 10 C s 101 -10.751406 4 C s 189 -5.148526 7 C px 188 -3.816328 7 C s 97 3.479431 4 C s 191 -3.370358 7 C pz 271 -3.379172 10 C s 278 -2.973213 10 C pz 102 -2.928903 4 C px 276 -2.757000 10 C px Vector 206 Occ=0.000000D+00 E= 1.384377D+00 MO Center= 4.4D-01, -2.3D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.332840 10 C s 43 5.871912 2 C s 362 -5.681582 13 C s 188 -5.248882 7 C s 358 -3.806611 13 C s 101 -3.309581 4 C s 300 3.320359 11 F s 387 2.317637 14 F s 272 -2.217768 10 C px 42 2.036387 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387563D+00 MO Center= 6.7D-02, 3.0D-01, 1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.664311 4 C s 188 -4.615976 7 C s 184 4.158477 7 C s 362 -4.143239 13 C s 358 3.358940 13 C s 43 -2.823289 2 C s 97 2.714195 4 C s 189 2.630074 7 C px 126 2.219472 5 F s 242 -2.213506 9 F s Vector 208 Occ=0.000000D+00 E= 1.391768D+00 MO Center= -3.8D-02, 4.0D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.618432 7 C s 275 -15.331845 10 C s 101 -7.788500 4 C s 362 6.453168 13 C s 39 -5.441896 2 C s 97 3.918418 4 C s 102 -3.711473 4 C px 43 -3.468355 2 C s 300 -3.146769 11 F s 277 2.242664 10 C py Vector 209 Occ=0.000000D+00 E= 1.395588D+00 MO Center= 2.6D-02, -2.3D-01, 9.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.098245 7 C s 101 -10.405955 4 C s 184 6.662167 7 C s 275 -6.556156 10 C s 358 -6.538008 13 C s 274 3.616692 10 C pz 102 -3.153757 4 C px 271 2.756208 10 C s 278 2.552510 10 C pz 445 2.421436 16 F s Vector 210 Occ=0.000000D+00 E= 1.409602D+00 MO Center= -5.9D-03, 3.0D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.403420 4 C s 275 -15.060668 10 C s 189 5.681590 7 C px 271 5.306836 10 C s 362 5.263566 13 C s 43 -5.211957 2 C s 184 -5.088071 7 C s 358 -4.733041 13 C s 102 3.656328 4 C px 191 3.541075 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413778D+00 MO Center= -4.3D-01, 8.2D-01, 1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.341560 10 C s 362 -6.412416 13 C s 39 6.295860 2 C s 101 -4.765530 4 C s 188 3.684470 7 C s 416 -3.630602 15 F s 10 -3.203023 1 F s 43 -3.193354 2 C s 14 3.091806 1 F s 99 -2.236374 4 C py Vector 212 Occ=0.000000D+00 E= 1.420778D+00 MO Center= 8.1D-01, -2.7D-01, 4.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.836566 7 C s 275 -19.099907 10 C s 362 5.547920 13 C s 191 3.860376 7 C pz 101 -3.359240 4 C s 277 2.645448 10 C py 278 2.652327 10 C pz 97 -2.596612 4 C s 276 2.590098 10 C px 213 2.036271 8 F s Vector 213 Occ=0.000000D+00 E= 1.427051D+00 MO Center= -8.2D-02, -3.2D-01, 2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.224320 13 C s 278 -5.265729 10 C pz 43 -5.197178 2 C s 271 5.169730 10 C s 101 4.886722 4 C s 358 -4.798647 13 C s 188 -4.309675 7 C s 97 -3.530103 4 C s 275 -3.526243 10 C s 242 -2.985537 9 F s Vector 214 Occ=0.000000D+00 E= 1.429889D+00 MO Center= -3.5D-01, 2.1D-02, -9.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.986457 7 C s 275 -21.352086 10 C s 101 -17.739821 4 C s 102 -4.567949 4 C px 191 4.183490 7 C pz 246 -3.623518 9 F s 190 3.438001 7 C py 276 3.074907 10 C px 278 3.004293 10 C pz 213 2.770012 8 F s Vector 215 Occ=0.000000D+00 E= 1.436790D+00 MO Center= 3.5D-01, -2.3D-01, 1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.471778 7 C s 101 -16.419906 4 C s 275 -6.205583 10 C s 43 5.752185 2 C s 358 -5.684773 13 C s 97 5.441937 4 C s 271 -3.767494 10 C s 361 -3.070179 13 C pz 362 -3.035819 13 C s 416 2.342577 15 F s Vector 216 Occ=0.000000D+00 E= 1.442129D+00 MO Center= -5.5D-01, 1.8D-01, 3.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.101905 7 C s 43 -9.070178 2 C s 184 -5.826935 7 C s 39 -4.820781 2 C s 103 4.014632 4 C py 189 -3.618627 7 C px 360 -3.203516 13 C py 99 -3.016252 4 C py 102 -2.890762 4 C px 387 -2.628819 14 F s Vector 217 Occ=0.000000D+00 E= 1.459814D+00 MO Center= -1.4D-01, 1.8D-01, 8.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.244818 2 C s 101 -5.746709 4 C s 271 4.759334 10 C s 362 4.086696 13 C s 188 4.056652 7 C s 72 -3.007991 3 F s 97 -2.772161 4 C s 387 2.733247 14 F s 333 -2.481828 12 F s 275 -2.414625 10 C s Vector 218 Occ=0.000000D+00 E= 1.464975D+00 MO Center= 1.5D-01, 4.9D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.119508 7 C s 362 -10.323655 13 C s 275 7.385561 10 C s 271 -5.977040 10 C s 43 -4.981219 2 C s 278 3.369917 10 C pz 101 -3.273201 4 C s 97 -3.197148 4 C s 365 2.384046 13 C pz 39 2.325228 2 C s Vector 219 Occ=0.000000D+00 E= 1.466598D+00 MO Center= 8.9D-02, -1.4D-01, 4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.393660 4 C s 188 -6.225919 7 C s 39 -5.206517 2 C s 43 -5.059957 2 C s 362 -4.890523 13 C s 271 -4.561199 10 C s 97 4.223193 4 C s 130 -3.849948 5 F s 126 3.798716 5 F s 189 3.561338 7 C px Vector 220 Occ=0.000000D+00 E= 1.481757D+00 MO Center= -3.4D-01, 3.2D-01, 5.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.982147 10 C s 362 -7.617457 13 C s 101 7.377709 4 C s 184 -6.789492 7 C s 358 4.622263 13 C s 130 -4.369731 5 F s 97 4.127545 4 C s 159 -3.514128 6 F s 333 -3.484739 12 F s 329 3.128639 12 F s Vector 221 Occ=0.000000D+00 E= 1.486072D+00 MO Center= -3.3D-02, -2.0D-01, -3.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.910136 4 C s 271 -4.242919 10 C s 358 3.846779 13 C s 275 -3.331667 10 C s 246 -3.143362 9 F s 387 -3.048450 14 F s 362 -2.954140 13 C s 188 2.843081 7 C s 189 2.675571 7 C px 274 -2.656320 10 C pz Vector 222 Occ=0.000000D+00 E= 1.496273D+00 MO Center= -5.1D-01, 9.5D-02, -3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.698896 2 C s 275 -6.403504 10 C s 39 5.136703 2 C s 97 4.877440 4 C s 271 -3.826957 10 C s 68 3.150829 3 F s 72 -3.102340 3 F s 362 3.019015 13 C s 467 -2.882441 17 H s 188 -2.555965 7 C s Vector 223 Occ=0.000000D+00 E= 1.501441D+00 MO Center= 1.4D-01, 2.2D-02, -2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.258333 10 C s 101 -14.572462 4 C s 362 -10.908025 13 C s 39 7.605177 2 C s 43 5.465812 2 C s 304 -5.174985 11 F s 185 5.073291 7 C px 276 -4.533890 10 C px 333 -4.121640 12 F s 184 -3.662975 7 C s Vector 224 Occ=0.000000D+00 E= 1.510236D+00 MO Center= 3.1D-01, -1.9D-01, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.028926 13 C s 275 -6.771575 10 C s 188 5.756213 7 C s 391 -4.266618 14 F s 354 -3.716511 13 C s 420 -3.625769 15 F s 359 3.535882 13 C px 39 3.504457 2 C s 184 3.510271 7 C s 372 -3.115314 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516614D+00 MO Center= -7.1D-01, -1.9D-01, -4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.584040 4 C s 43 -10.693307 2 C s 358 7.869576 13 C s 39 6.410159 2 C s 362 -4.546434 13 C s 130 -4.169361 5 F s 217 -3.969612 8 F s 72 -3.253326 3 F s 103 3.066412 4 C py 449 -3.016725 16 F s Vector 226 Occ=0.000000D+00 E= 1.539095D+00 MO Center= 2.1D-01, -8.4D-02, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.775392 10 C s 101 -7.908978 4 C s 362 -7.563271 13 C s 271 7.350892 10 C s 97 -5.134638 4 C s 188 -4.408345 7 C s 189 -3.687440 7 C px 391 -3.325402 14 F s 185 -3.197423 7 C px 387 3.033828 14 F s Vector 227 Occ=0.000000D+00 E= 1.542392D+00 MO Center= -1.7D-01, 2.6D-01, -5.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.425547 4 C s 275 17.130253 10 C s 188 -15.834238 7 C s 43 -14.951682 2 C s 362 -9.868577 13 C s 184 6.645814 7 C s 358 -6.477081 13 C s 97 -6.376897 4 C s 333 -5.652905 12 F s 130 -5.619193 5 F s Vector 228 Occ=0.000000D+00 E= 1.546107D+00 MO Center= -3.1D-01, 1.5D-01, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.909711 10 C s 188 -10.472504 7 C s 358 9.432301 13 C s 271 -8.339057 10 C s 39 -6.454334 2 C s 362 -6.002473 13 C s 184 5.887208 7 C s 97 4.427693 4 C s 191 -3.074788 7 C pz 273 3.072904 10 C py Vector 229 Occ=0.000000D+00 E= 1.558227D+00 MO Center= 4.0D-01, -5.8D-02, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.629128 7 C s 362 -5.973200 13 C s 271 -4.617400 10 C s 184 -4.382076 7 C s 275 4.321661 10 C s 43 -4.058534 2 C s 97 -3.595941 4 C s 217 -2.630957 8 F s 290 2.444644 10 C dzz 40 2.253230 2 C px Vector 230 Occ=0.000000D+00 E= 1.582244D+00 MO Center= -6.3D-01, 3.2D-01, -2.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.180077 2 C s 358 -8.603220 13 C s 43 7.421732 2 C s 101 -7.049097 4 C s 97 5.886859 4 C s 271 -4.989732 10 C s 35 -4.226922 2 C s 14 -4.008651 1 F s 449 3.738486 16 F s 58 -3.466956 2 C dzz Vector 231 Occ=0.000000D+00 E= 1.582447D+00 MO Center= -2.5D-01, -2.0D-01, -3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.599580 4 C s 43 -11.427049 2 C s 358 -7.506440 13 C s 275 -6.201249 10 C s 271 -5.481685 10 C s 188 -4.301034 7 C s 97 3.979141 4 C s 103 3.936789 4 C py 333 3.855629 12 F s 39 -3.682393 2 C s Vector 232 Occ=0.000000D+00 E= 1.590479D+00 MO Center= 5.2D-01, -2.9D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.443673 7 C s 101 -10.399791 4 C s 362 -9.755953 13 C s 275 8.123486 10 C s 184 6.292255 7 C s 217 -6.187172 8 F s 246 -5.746448 9 F s 271 5.718016 10 C s 333 -5.647576 12 F s 358 4.624813 13 C s Vector 233 Occ=0.000000D+00 E= 1.609103D+00 MO Center= 2.8D-02, -1.5D-01, -3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.383978 10 C s 97 -9.366206 4 C s 43 -5.629997 2 C s 184 -5.454667 7 C s 358 4.859874 13 C s 275 -4.563191 10 C s 101 3.738768 4 C s 333 -3.678016 12 F s 362 3.666087 13 C s 188 3.483474 7 C s Vector 234 Occ=0.000000D+00 E= 1.616687D+00 MO Center= -2.4D-01, 8.2D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.721362 4 C s 271 -13.730055 10 C s 275 -11.655681 10 C s 358 -10.201996 13 C s 101 8.871682 4 C s 188 4.735338 7 C s 43 -4.452630 2 C s 333 4.419158 12 F s 130 -4.156270 5 F s 93 -4.088961 4 C s Vector 235 Occ=0.000000D+00 E= 1.623635D+00 MO Center= 8.9D-02, -3.8D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.772463 7 C s 101 10.453109 4 C s 39 -8.550695 2 C s 180 -7.615903 7 C s 43 -7.372191 2 C s 198 -5.957145 7 C dxx 246 -5.963448 9 F s 97 -5.857900 4 C s 358 -5.844100 13 C s 275 5.640072 10 C s Vector 236 Occ=0.000000D+00 E= 1.646136D+00 MO Center= 4.8D-01, 9.2D-02, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.418803 13 C s 271 -11.796406 10 C s 97 11.387186 4 C s 101 8.488718 4 C s 43 -6.599049 2 C s 275 -6.123329 10 C s 39 5.762194 2 C s 354 -4.839429 13 C s 362 4.503614 13 C s 130 -3.955080 5 F s Vector 237 Occ=0.000000D+00 E= 1.663922D+00 MO Center= 4.5D-01, 9.4D-02, 7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.615194 7 C s 188 14.297285 7 C s 101 -11.018628 4 C s 358 -7.989741 13 C s 275 -7.511005 10 C s 97 -6.689853 4 C s 180 -5.167282 7 C s 39 -4.869397 2 C s 43 4.681795 2 C s 203 -4.174726 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.667130D+00 MO Center= -1.6D-02, -3.3D-01, -4.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.269431 7 C s 275 -9.246406 10 C s 358 -8.303591 13 C s 271 -6.851387 10 C s 39 -6.795291 2 C s 188 6.405174 7 C s 97 -5.659978 4 C s 362 5.351154 13 C s 180 -3.928421 7 C s 99 3.772102 4 C py Vector 239 Occ=0.000000D+00 E= 1.694786D+00 MO Center= 1.0D-02, -1.3D-01, 7.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.302002 10 C s 97 21.469362 4 C s 358 -19.493793 13 C s 39 -11.179691 2 C s 101 9.135096 4 C s 267 -6.494175 10 C s 275 6.427858 10 C s 43 -5.417112 2 C s 159 -5.440953 6 F s 93 -5.278499 4 C s Vector 240 Occ=0.000000D+00 E= 1.709864D+00 MO Center= -2.2D-01, 2.7D-01, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.329196 2 C s 358 -11.834934 13 C s 97 -10.978010 4 C s 184 -5.824053 7 C s 271 5.717256 10 C s 43 5.525789 2 C s 35 -4.815150 2 C s 40 4.755730 2 C px 186 -4.744834 7 C py 272 -4.762350 10 C px Vector 241 Occ=0.000000D+00 E= 1.750027D+00 MO Center= -1.5D-01, 4.1D-02, -3.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.756759 4 C s 39 19.175542 2 C s 271 13.603033 10 C s 101 8.737480 4 C s 358 -8.288135 13 C s 275 -7.879569 10 C s 35 -6.068648 2 C s 93 5.167991 4 C s 53 -4.572212 2 C dxx 329 -3.784714 12 F s Vector 242 Occ=0.000000D+00 E= 1.772311D+00 MO Center= 4.9D-02, -1.5D-01, -8.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.847068 7 C s 271 -15.079406 10 C s 358 11.527375 13 C s 188 -10.425116 7 C s 97 -9.977196 4 C s 180 -5.573631 7 C s 275 5.560891 10 C s 267 4.002431 10 C s 198 -3.912799 7 C dxx 203 -3.660136 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.794375D+00 MO Center= -1.5D-01, -6.5D-04, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.169653 10 C s 275 3.557177 10 C s 242 3.376467 9 F s 304 -2.880924 11 F s 100 2.757645 4 C pz 126 -2.766597 5 F s 387 -2.734911 14 F s 213 -2.717976 8 F s 329 2.365383 12 F s 159 2.310259 6 F s Vector 244 Occ=0.000000D+00 E= 1.830896D+00 MO Center= -3.1D-01, 2.7D-01, 1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.257380 2 C s 271 7.161408 10 C s 97 5.521009 4 C s 184 4.320095 7 C s 445 -3.095426 16 F s 242 -2.829532 9 F s 10 -2.739253 1 F s 126 -2.652780 5 F s 187 -2.600817 7 C pz 213 -2.434993 8 F s Vector 245 Occ=0.000000D+00 E= 1.958285D+00 MO Center= 1.6D-02, -1.9D-01, 4.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.929513 7 C s 275 -4.655507 10 C s 97 -4.176983 4 C s 39 3.079781 2 C s 101 -3.026340 4 C s 358 -2.367505 13 C s 449 1.464676 16 F s 276 1.075060 10 C px 271 1.061324 10 C s 93 0.951254 4 C s Vector 246 Occ=0.000000D+00 E= 1.975614D+00 MO Center= 6.0D-01, -5.1D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.527088 4 C s 39 -4.152066 2 C s 184 -3.287285 7 C s 275 2.385538 10 C s 271 1.901141 10 C s 362 -1.850963 13 C s 188 1.528738 7 C s 43 -1.379561 2 C s 185 1.324710 7 C px 93 -1.133777 4 C s Vector 247 Occ=0.000000D+00 E= 1.991602D+00 MO Center= 2.8D-01, 2.1D-02, -3.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.906284 2 C s 97 -3.198434 4 C s 188 -2.249907 7 C s 43 1.948193 2 C s 358 1.872600 13 C s 189 1.477541 7 C px 40 1.372305 2 C px 35 -1.201545 2 C s 246 1.109052 9 F s 14 -1.055855 1 F s Vector 248 Occ=0.000000D+00 E= 2.002279D+00 MO Center= 3.6D-02, 5.4D-02, 3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.204696 2 C s 188 -2.593036 7 C s 184 -2.326310 7 C s 271 2.176895 10 C s 358 -2.131180 13 C s 97 -1.630999 4 C s 14 -1.582549 1 F s 100 1.500462 4 C pz 273 -1.501633 10 C py 275 1.502017 10 C s Vector 249 Occ=0.000000D+00 E= 2.010883D+00 MO Center= 4.4D-02, -7.8D-02, 5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.127089 10 C s 101 3.596490 4 C s 188 -3.362217 7 C s 97 -2.888837 4 C s 43 -2.110523 2 C s 39 1.623951 2 C s 126 1.469520 5 F s 100 -1.216376 4 C pz 362 -1.035044 13 C s 445 1.017144 16 F s Vector 250 Occ=0.000000D+00 E= 2.029210D+00 MO Center= -3.7D-01, -9.1D-02, -6.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.463060 4 C s 39 -3.865255 2 C s 187 -2.280263 7 C pz 188 -2.248228 7 C s 101 1.442316 4 C s 274 -1.341131 10 C pz 93 -1.313358 4 C s 184 -1.299395 7 C s 272 -1.287437 10 C px 242 -1.158106 9 F s Vector 251 Occ=0.000000D+00 E= 2.037400D+00 MO Center= 5.6D-01, -9.8D-02, 8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.484715 4 C s 39 -3.023041 2 C s 184 -2.943463 7 C s 188 -2.626511 7 C s 358 -2.537410 13 C s 43 -2.459103 2 C s 97 2.464803 4 C s 360 1.737186 13 C py 391 1.539927 14 F s 449 -1.509300 16 F s Vector 252 Occ=0.000000D+00 E= 2.044173D+00 MO Center= 8.4D-01, -2.7D-01, 1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.767847 2 C s 184 -2.527731 7 C s 275 -2.277277 10 C s 362 2.228228 13 C s 272 2.043147 10 C px 300 -1.967231 11 F s 329 -1.929371 12 F s 97 1.747645 4 C s 359 -1.704661 13 C px 358 1.536850 13 C s Vector 253 Occ=0.000000D+00 E= 2.054136D+00 MO Center= -3.2D-02, 7.8D-02, -2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.034296 7 C s 362 -4.107393 13 C s 275 2.982067 10 C s 43 -2.966831 2 C s 39 2.725393 2 C s 184 2.046073 7 C s 333 -1.815100 12 F s 271 1.782046 10 C s 358 1.786097 13 C s 217 -1.672781 8 F s Vector 254 Occ=0.000000D+00 E= 2.064762D+00 MO Center= 9.1D-02, -2.2D-01, -5.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.407653 10 C s 97 4.371700 4 C s 101 3.468988 4 C s 271 -2.886220 10 C s 188 2.235445 7 C s 358 1.924836 13 C s 43 -1.870277 2 C s 39 -1.747238 2 C s 191 1.427723 7 C pz 93 -1.329516 4 C s Vector 255 Occ=0.000000D+00 E= 2.072946D+00 MO Center= -2.9D-01, -3.2D-01, -5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.666305 13 C s 101 4.161616 4 C s 362 -3.874798 13 C s 39 3.525389 2 C s 97 -2.803678 4 C s 274 -2.516539 10 C pz 184 -2.362292 7 C s 275 1.693128 10 C s 271 -1.632890 10 C s 189 1.410028 7 C px Vector 256 Occ=0.000000D+00 E= 2.086469D+00 MO Center= 1.9D-01, 4.8D-01, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.227869 2 C s 188 -3.816552 7 C s 97 -3.311545 4 C s 101 -2.893052 4 C s 271 2.565332 10 C s 14 -2.369953 1 F s 184 -2.341738 7 C s 358 -2.334612 13 C s 159 1.500298 6 F s 103 -1.478016 4 C py Vector 257 Occ=0.000000D+00 E= 2.090293D+00 MO Center= 4.0D-01, -4.2D-01, 5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.003130 2 C s 188 -5.770009 7 C s 184 -4.233940 7 C s 358 3.782462 13 C s 101 2.708484 4 C s 97 2.177087 4 C s 35 -1.896650 2 C s 362 1.697690 13 C s 53 -1.377977 2 C dxx 246 1.337771 9 F s Vector 258 Occ=0.000000D+00 E= 2.101699D+00 MO Center= 2.5D-01, 1.5D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.633103 10 C s 97 4.114064 4 C s 358 2.334427 13 C s 101 -2.283006 4 C s 271 -2.158279 10 C s 189 -2.040429 7 C px 362 -1.846326 13 C s 213 -1.830953 8 F s 185 1.703299 7 C px 304 -1.475867 11 F s Vector 259 Occ=0.000000D+00 E= 2.113391D+00 MO Center= -3.8D-01, -8.4D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.144930 7 C s 101 -6.891836 4 C s 271 -5.822316 10 C s 184 -3.668835 7 C s 275 -3.513682 10 C s 39 3.238323 2 C s 99 -2.201363 4 C py 102 -1.844734 4 C px 98 1.826100 4 C px 213 1.624630 8 F s Vector 260 Occ=0.000000D+00 E= 2.116270D+00 MO Center= 8.4D-02, -1.7D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.515302 2 C s 97 4.121274 4 C s 184 -3.463380 7 C s 271 -3.228501 10 C s 188 -2.337720 7 C s 130 -1.634913 5 F s 35 -1.558343 2 C s 101 1.550449 4 C s 185 1.320838 7 C px 53 -1.131810 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135502D+00 MO Center= -6.1D-01, -2.2D-02, -2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.385662 4 C s 275 3.508897 10 C s 184 -3.193587 7 C s 271 2.233706 10 C s 188 -1.932976 7 C s 93 -1.787659 4 C s 100 1.511161 4 C pz 126 -1.427275 5 F s 300 -1.424743 11 F s 39 1.331910 2 C s Vector 262 Occ=0.000000D+00 E= 2.147418D+00 MO Center= 4.0D-01, 3.0D-01, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.740654 13 C s 184 -7.006136 7 C s 274 -2.710779 10 C pz 275 -2.619612 10 C s 354 -2.542392 13 C s 362 2.454900 13 C s 185 -2.349062 7 C px 97 -2.261534 4 C s 217 1.872622 8 F s 39 -1.841133 2 C s Vector 263 Occ=0.000000D+00 E= 2.181187D+00 MO Center= -6.5D-01, 3.5D-01, -6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.770283 7 C s 271 -5.564149 10 C s 97 -3.922757 4 C s 358 3.934777 13 C s 188 3.304228 7 C s 246 -1.709990 9 F s 329 1.632415 12 F s 98 -1.552474 4 C px 361 -1.536471 13 C pz 274 -1.372172 10 C pz Vector 264 Occ=0.000000D+00 E= 2.203071D+00 MO Center= 3.7D-01, 3.0D-02, -3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.432367 10 C s 97 -5.185727 4 C s 39 4.995140 2 C s 333 -3.031031 12 F s 186 -2.996481 7 C py 267 -2.774245 10 C s 273 2.385622 10 C py 358 -2.316355 13 C s 275 2.149480 10 C s 329 -1.986713 12 F s Vector 265 Occ=0.000000D+00 E= 2.220945D+00 MO Center= -6.7D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.274635 4 C s 39 -4.606401 2 C s 188 4.115528 7 C s 362 -3.160150 13 C s 43 -3.024446 2 C s 101 2.944444 4 C s 93 -2.116313 4 C s 130 -1.890753 5 F s 217 -1.869624 8 F s 35 1.744414 2 C s Vector 266 Occ=0.000000D+00 E= 2.236811D+00 MO Center= -2.8D-01, 5.7D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.945830 10 C s 184 -4.180898 7 C s 39 -3.420236 2 C s 101 2.342170 4 C s 275 2.282594 10 C s 304 -2.248830 11 F s 188 -1.655377 7 C s 42 -1.586018 2 C pz 97 1.558270 4 C s 267 -1.490204 10 C s Vector 267 Occ=0.000000D+00 E= 2.281079D+00 MO Center= 3.0D-02, -3.7D-01, 6.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.173440 7 C s 358 -7.054106 13 C s 101 4.546486 4 C s 97 -3.496296 4 C s 180 -3.303441 7 C s 213 -2.534214 8 F s 217 -2.359977 8 F s 186 -2.150514 7 C py 198 -2.130674 7 C dxx 203 -2.084363 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291483D+00 MO Center= 1.5D-01, -2.8D-01, 3.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.687404 10 C s 184 -8.965444 7 C s 275 -4.416056 10 C s 358 -3.499233 13 C s 187 -3.468936 7 C pz 188 3.287315 7 C s 267 -2.832904 10 C s 43 -2.816418 2 C s 97 -2.408593 4 C s 272 -2.287635 10 C px Vector 269 Occ=0.000000D+00 E= 2.317922D+00 MO Center= 2.4D-01, 6.3D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.450660 10 C s 275 4.379204 10 C s 184 3.873000 7 C s 358 3.371611 13 C s 242 -2.837453 9 F s 39 -2.627421 2 C s 187 -2.090310 7 C pz 362 -2.013931 13 C s 246 -1.981745 9 F s 97 1.804505 4 C s Vector 270 Occ=0.000000D+00 E= 2.328756D+00 MO Center= -1.8D-01, 1.9D-02, -4.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.684179 7 C s 358 4.501181 13 C s 39 -3.590545 2 C s 272 2.737746 10 C px 100 2.531589 4 C pz 304 -2.191557 11 F s 159 1.710819 6 F s 273 -1.677496 10 C py 97 -1.660887 4 C s 300 -1.634078 11 F s Vector 271 Occ=0.000000D+00 E= 2.339536D+00 MO Center= 4.0D-02, 2.2D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.759528 4 C s 184 -12.207657 7 C s 188 7.302258 7 C s 275 -4.920719 10 C s 101 -4.138311 4 C s 93 -3.221130 4 C s 180 2.931231 7 C s 271 2.558081 10 C s 186 -2.056065 7 C py 39 2.033472 2 C s Vector 272 Occ=0.000000D+00 E= 2.387910D+00 MO Center= 1.6D-01, -4.2D-01, 5.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.978109 10 C s 184 4.665763 7 C s 97 -3.465740 4 C s 101 -2.702072 4 C s 358 -2.600192 13 C s 267 -2.197646 10 C s 100 -2.175449 4 C pz 43 1.853312 2 C s 359 1.839267 13 C px 188 1.676048 7 C s Vector 273 Occ=0.000000D+00 E= 2.412265D+00 MO Center= 2.0D-01, 1.9D-01, 5.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.243313 7 C s 97 1.763278 4 C s 275 -1.685783 10 C s 101 -1.639713 4 C s 329 -0.917659 12 F s 271 0.862833 10 C s 360 0.841846 13 C py 41 -0.786191 2 C py 290 -0.762349 10 C dzz 99 -0.758231 4 C py Vector 274 Occ=0.000000D+00 E= 2.426450D+00 MO Center= 9.2D-02, 2.5D-02, 8.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.462919 10 C s 358 -4.974880 13 C s 184 -4.073623 7 C s 272 -2.009665 10 C px 361 1.998511 13 C pz 186 -1.781604 7 C py 275 -1.780822 10 C s 329 -1.169117 12 F s 391 1.090820 14 F s 387 0.978400 14 F s Vector 275 Occ=0.000000D+00 E= 2.444664D+00 MO Center= -3.6D-01, -2.1D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.422125 4 C s 184 3.667937 7 C s 271 2.990416 10 C s 159 -1.837709 6 F s 43 -1.664663 2 C s 275 1.588044 10 C s 213 -1.475777 8 F s 100 -1.387297 4 C pz 155 -1.365775 6 F s 101 1.305902 4 C s Vector 276 Occ=0.000000D+00 E= 2.460226D+00 MO Center= -8.0D-01, 4.0D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.926470 10 C s 97 -2.783505 4 C s 188 2.138385 7 C s 184 -2.087813 7 C s 187 -1.893085 7 C pz 39 -1.627352 2 C s 185 -1.437726 7 C px 273 -1.411370 10 C py 267 -1.297686 10 C s 101 -1.098160 4 C s Vector 277 Occ=0.000000D+00 E= 2.502088D+00 MO Center= 8.0D-02, 2.6D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.024545 7 C s 39 -3.311508 2 C s 362 1.846091 13 C s 186 1.833716 7 C py 358 -1.577682 13 C s 271 1.534398 10 C s 274 1.428377 10 C pz 101 -1.225388 4 C s 272 1.145692 10 C px 189 -1.085564 7 C px Vector 278 Occ=0.000000D+00 E= 2.526689D+00 MO Center= 1.1D-02, -1.6D-01, 8.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.092875 10 C s 188 2.922146 7 C s 97 2.202339 4 C s 358 2.111405 13 C s 98 2.067326 4 C px 43 -2.025169 2 C s 100 -2.034021 4 C pz 362 -1.844185 13 C s 304 -1.775053 11 F s 39 -1.717147 2 C s Vector 279 Occ=0.000000D+00 E= 2.540027D+00 MO Center= -3.4D-01, 3.3D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.027915 7 C s 100 2.960070 4 C pz 273 -2.607904 10 C py 42 2.404617 2 C pz 126 -2.407377 5 F s 14 -2.139060 1 F s 333 1.992851 12 F s 358 -1.995851 13 C s 159 1.774100 6 F s 10 -1.681568 1 F s Vector 280 Occ=0.000000D+00 E= 2.555678D+00 MO Center= -4.3D-01, 4.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.519836 4 C s 184 5.501081 7 C s 358 -4.449459 13 C s 43 -3.954650 2 C s 275 3.631858 10 C s 362 -3.584550 13 C s 271 2.792111 10 C s 217 -2.542508 8 F s 97 2.146497 4 C s 159 -1.975938 6 F s Vector 281 Occ=0.000000D+00 E= 2.571901D+00 MO Center= -1.7D-01, 3.9D-01, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.068927 10 C s 97 2.493506 4 C s 362 -2.200613 13 C s 273 1.678389 10 C py 14 -1.483027 1 F s 358 1.480779 13 C s 42 1.400945 2 C pz 101 1.359509 4 C s 43 -1.333070 2 C s 246 -1.305915 9 F s Vector 282 Occ=0.000000D+00 E= 2.585568D+00 MO Center= 5.2D-01, -1.8D-01, 8.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.514036 7 C s 97 -5.566688 4 C s 271 3.973708 10 C s 360 3.273682 13 C py 387 2.801774 14 F s 272 -2.458397 10 C px 329 -2.460064 12 F s 391 2.360875 14 F s 180 -2.194235 7 C s 362 2.174039 13 C s Vector 283 Occ=0.000000D+00 E= 2.601274D+00 MO Center= 5.9D-01, -2.9D-01, 1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.327644 13 C px 416 -3.423786 15 F s 39 3.389844 2 C s 445 2.583899 16 F s 420 -2.514412 15 F s 275 2.189290 10 C s 449 2.121477 16 F s 97 -1.909103 4 C s 186 -1.906859 7 C py 374 1.816274 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.631343D+00 MO Center= 4.9D-01, -2.6D-01, 7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.494100 7 C s 271 -4.898326 10 C s 275 -3.295596 10 C s 188 3.265085 7 C s 358 -3.066321 13 C s 187 2.941658 7 C pz 360 2.609163 13 C py 97 2.206519 4 C s 213 -2.174429 8 F s 272 2.173883 10 C px Vector 285 Occ=0.000000D+00 E= 2.649256D+00 MO Center= 6.3D-01, -1.2D-01, 2.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.370562 7 C s 300 2.923192 11 F s 273 2.874597 10 C py 358 -2.882770 13 C s 272 -2.347613 10 C px 329 -2.259079 12 F s 97 -2.017782 4 C s 304 1.971923 11 F s 180 -1.936365 7 C s 39 -1.908792 2 C s Vector 286 Occ=0.000000D+00 E= 2.653206D+00 MO Center= -2.5D-01, 5.2D-02, -5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.747505 10 C s 184 -4.920007 7 C s 97 -4.735597 4 C s 39 4.322528 2 C s 186 -3.008707 7 C py 100 -2.946541 4 C pz 358 -2.774037 13 C s 267 -2.474543 10 C s 242 2.239932 9 F s 246 2.200794 9 F s Vector 287 Occ=0.000000D+00 E= 2.670890D+00 MO Center= 4.1D-02, -1.7D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.928054 4 C s 271 -4.408613 10 C s 275 -2.415908 10 C s 93 -2.017704 4 C s 126 2.024571 5 F s 100 -1.796572 4 C pz 186 1.438149 7 C py 416 -1.421448 15 F s 155 -1.403640 6 F s 101 1.391892 4 C s Vector 288 Occ=0.000000D+00 E= 2.683995D+00 MO Center= -1.1D-01, 1.4D-02, -2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.423796 7 C py 213 2.759878 8 F s 184 2.636329 7 C s 39 -2.580609 2 C s 271 -2.470400 10 C s 100 2.091311 4 C pz 155 1.905540 6 F s 101 -1.886362 4 C s 35 1.838986 2 C s 201 -1.813822 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699180D+00 MO Center= -5.2D-01, -1.4D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.762414 6 F s 100 2.220670 4 C pz 93 -2.161384 4 C s 186 -2.116401 7 C py 97 1.967238 4 C s 116 -1.914059 4 C dzz 98 1.676651 4 C px 272 1.558498 10 C px 184 -1.548349 7 C s 99 1.539617 4 C py Vector 290 Occ=0.000000D+00 E= 2.722602D+00 MO Center= 4.1D-01, -2.3D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.123278 7 C s 97 -5.395432 4 C s 188 -3.578549 7 C s 362 2.790050 13 C s 358 -2.440820 13 C s 180 -2.161524 7 C s 187 2.154492 7 C pz 361 2.109238 13 C pz 201 -1.748184 7 C dyy 300 -1.716359 11 F s Vector 291 Occ=0.000000D+00 E= 2.736144D+00 MO Center= 1.9D-01, 1.4D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.777012 10 C s 184 -4.969704 7 C s 358 -2.767099 13 C s 273 -2.416377 10 C py 187 -2.398066 7 C pz 126 2.247713 5 F s 288 -2.141498 10 C dyy 267 -2.097688 10 C s 329 1.896032 12 F s 242 -1.842257 9 F s Vector 292 Occ=0.000000D+00 E= 2.789837D+00 MO Center= -5.3D-01, 3.5D-01, -7.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.347713 4 C s 39 -5.523944 2 C s 101 -4.666824 4 C s 184 -4.492735 7 C s 185 2.625635 7 C px 466 2.309325 17 H s 99 2.275930 4 C py 43 2.144902 2 C s 41 1.803397 2 C py 361 1.740820 13 C pz Vector 293 Occ=0.000000D+00 E= 2.814823D+00 MO Center= -5.8D-01, 4.9D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.200712 10 C s 358 -5.661553 13 C s 101 5.473657 4 C s 39 4.975087 2 C s 275 -4.986644 10 C s 267 -2.768349 10 C s 466 -2.702406 17 H s 272 -2.475034 10 C px 97 -2.377002 4 C s 362 2.341670 13 C s Vector 294 Occ=0.000000D+00 E= 2.827761D+00 MO Center= -8.1D-01, 2.3D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.154685 10 C s 39 3.765417 2 C s 101 3.669261 4 C s 466 -2.676953 17 H s 43 -2.088809 2 C s 57 1.865181 2 C dyz 97 -1.780278 4 C s 99 -1.715315 4 C py 187 -1.667502 7 C pz 242 -1.606533 9 F s Vector 295 Occ=0.000000D+00 E= 2.913365D+00 MO Center= -1.5D-01, -8.1D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.032562 10 C s 271 -5.374319 10 C s 358 4.086740 13 C s 362 -2.987395 13 C s 97 2.837943 4 C s 466 -2.625842 17 H s 185 2.505035 7 C px 184 2.341962 7 C s 354 -2.337871 13 C s 101 -2.187327 4 C s Vector 296 Occ=0.000000D+00 E= 2.938749D+00 MO Center= 2.8D-01, 1.2D-01, -7.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.857130 9 F s 286 2.581591 10 C dxy 186 -2.098174 7 C py 43 2.056846 2 C s 185 -1.947855 7 C px 466 -1.899601 17 H s 203 -1.720195 7 C dzz 275 -1.618561 10 C s 187 1.548945 7 C pz 373 -1.535953 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981186D+00 MO Center= -1.4D+00, 4.9D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.491384 4 C s 275 -3.539537 10 C s 101 3.143856 4 C s 466 -2.620316 17 H s 40 -2.571192 2 C px 43 -2.545888 2 C s 39 -2.088442 2 C s 362 1.977461 13 C s 358 -1.672703 13 C s 116 -1.543372 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999655D+00 MO Center= -6.7D-01, -5.7D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.959404 4 C s 39 -3.581351 2 C s 184 -3.433018 7 C s 99 2.650331 4 C py 112 -2.537049 4 C dxy 213 -2.098268 8 F s 199 -2.047821 7 C dxy 186 -1.950807 7 C py 273 -1.658465 10 C py 333 1.625578 12 F s Vector 299 Occ=0.000000D+00 E= 3.048506D+00 MO Center= -1.8D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.123931 7 C s 271 -3.199275 10 C s 186 2.331890 7 C py 113 2.296275 4 C dxz 187 2.212473 7 C pz 272 2.051008 10 C px 200 1.994030 7 C dxz 100 -1.869282 4 C pz 180 -1.783508 7 C s 466 -1.664236 17 H s Vector 300 Occ=0.000000D+00 E= 3.116850D+00 MO Center= 2.6D-02, 2.4D-02, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.941992 7 C s 43 2.731402 2 C s 184 2.438576 7 C s 97 -2.325503 4 C s 274 1.942202 10 C pz 213 1.835919 8 F s 358 -1.418880 13 C s 99 1.407737 4 C py 98 -1.395402 4 C px 201 -1.395071 7 C dyy Vector 301 Occ=0.000000D+00 E= 3.135686D+00 MO Center= 3.7D-01, -1.2D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.839704 2 C s 184 2.493606 7 C s 287 -1.857226 10 C dxz 373 1.800128 13 C dxy 271 -1.780076 10 C s 188 -1.653452 7 C s 272 1.654913 10 C px 300 -1.546297 11 F s 376 1.486957 13 C dyz 374 -1.210409 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152460D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.666257 7 C s 271 1.885338 10 C s 329 1.859249 12 F s 273 -1.834373 10 C py 362 -1.742784 13 C s 184 -1.642492 7 C s 288 -1.624826 10 C dyy 376 1.605044 13 C dyz 289 1.482045 10 C dyz 275 -1.347007 10 C s Vector 303 Occ=0.000000D+00 E= 3.246353D+00 MO Center= -2.2D-02, -7.2D-02, -1.8D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.916980 10 C s 188 2.648572 7 C s 416 2.052853 15 F s 329 1.960958 12 F s 126 -1.862208 5 F s 185 -1.741506 7 C px 155 -1.732154 6 F s 445 1.735493 16 F s 358 -1.699480 13 C s 362 -1.693903 13 C s Vector 304 Occ=0.000000D+00 E= 3.306770D+00 MO Center= -5.1D-01, 7.4D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.900830 7 C s 39 2.175636 2 C s 242 -1.921915 9 F s 101 -1.679126 4 C s 275 -1.460614 10 C s 466 1.370966 17 H s 99 -1.260665 4 C py 246 -1.138459 9 F s 186 1.132477 7 C py 53 -1.051125 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.329332D+00 MO Center= -3.6D-02, -5.6D-02, -3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.354295 7 C s 300 1.052695 11 F s 155 1.037476 6 F s 100 1.024383 4 C pz 272 -0.963674 10 C px 35 -0.933176 2 C s 466 0.849158 17 H s 101 -0.831248 4 C s 184 -0.765997 7 C s 112 -0.758401 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349548D+00 MO Center= -1.0D+00, 5.3D-01, -7.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.766331 2 C dyz 68 1.461061 3 F s 38 1.451294 2 C pz 100 1.316261 4 C pz 55 1.261629 2 C dxz 42 1.212529 2 C pz 54 -1.049544 2 C dxy 155 0.884796 6 F s 126 -0.876346 5 F s 10 -0.799920 1 F s Vector 307 Occ=0.000000D+00 E= 3.365506D+00 MO Center= -2.0D-01, 1.4D-01, -8.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.506634 7 C s 101 -2.224931 4 C s 39 2.006826 2 C s 57 -1.633883 2 C dyz 10 1.431863 1 F s 300 -1.400635 11 F s 100 -1.349260 4 C pz 387 -1.300293 14 F s 275 1.284816 10 C s 185 1.267171 7 C px Vector 308 Occ=0.000000D+00 E= 3.384790D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.888345 4 C s 275 -2.181761 10 C s 188 -2.147800 7 C s 272 -2.053261 10 C px 39 -1.925871 2 C s 300 1.899369 11 F s 271 1.557781 10 C s 466 -1.508697 17 H s 445 1.227278 16 F s 41 1.169087 2 C py Vector 309 Occ=0.000000D+00 E= 3.399686D+00 MO Center= 2.9D-02, -5.6D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.008020 15 F s 275 1.906757 10 C s 39 -1.598975 2 C s 188 -1.596845 7 C s 271 -1.571935 10 C s 374 -1.523563 13 C dxz 360 -1.411498 13 C py 359 -1.281860 13 C px 186 1.230182 7 C py 184 1.175595 7 C s Vector 310 Occ=0.000000D+00 E= 3.430562D+00 MO Center= 1.0D-01, -5.3D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.136251 4 C s 358 2.614380 13 C s 466 -1.976651 17 H s 184 -1.936652 7 C s 39 -1.677779 2 C s 242 -1.659099 9 F s 387 -1.593519 14 F s 187 -1.482058 7 C pz 360 -1.484392 13 C py 35 1.401968 2 C s Vector 311 Occ=0.000000D+00 E= 3.457949D+00 MO Center= -2.5D-01, 1.5D-01, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.296487 4 C s 126 -1.911785 5 F s 98 -1.780156 4 C px 188 -1.764189 7 C s 41 1.451443 2 C py 300 -1.445615 11 F s 416 -1.437328 15 F s 274 -1.407240 10 C pz 213 -1.346973 8 F s 373 1.345853 13 C dxy Vector 312 Occ=0.000000D+00 E= 3.459403D+00 MO Center= -1.0D+00, 4.8D-01, -5.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -2.618018 17 H s 188 2.467672 7 C s 43 -1.954494 2 C s 97 1.909494 4 C s 40 -1.506081 2 C px 35 1.469358 2 C s 53 1.458094 2 C dxx 272 1.254733 10 C px 376 -1.238511 13 C dyz 41 -1.175717 2 C py Vector 313 Occ=0.000000D+00 E= 3.465255D+00 MO Center= -6.9D-01, 4.7D-01, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.617350 13 C s 55 1.892345 2 C dxz 100 -1.547928 4 C pz 155 -1.446345 6 F s 445 -1.409471 16 F s 42 1.388896 2 C pz 242 -1.269752 9 F s 376 1.274544 13 C dyz 202 -1.236890 7 C dyz 49 -1.114941 2 C dxz Vector 314 Occ=0.000000D+00 E= 3.483287D+00 MO Center= -1.4D-01, 8.2D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.284104 10 C s 373 2.327110 13 C dxy 101 -2.133348 4 C s 155 2.120576 6 F s 445 1.934334 16 F s 115 -1.601705 4 C dyz 358 -1.576905 13 C s 41 -1.492149 2 C py 359 1.446939 13 C px 93 -1.367813 4 C s Vector 315 Occ=0.000000D+00 E= 3.517541D+00 MO Center= 1.4D-01, -2.8D-02, 7.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.202674 7 C s 101 -4.371052 4 C s 376 -2.530662 13 C dyz 273 -1.800153 10 C py 300 -1.666733 11 F s 358 1.607460 13 C s 272 1.497433 10 C px 387 -1.409933 14 F s 374 1.398159 13 C dxz 113 1.362543 4 C dxz Vector 316 Occ=0.000000D+00 E= 3.528937D+00 MO Center= 5.3D-01, -2.4D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.112663 10 C s 374 -2.411112 13 C dxz 362 -2.272154 13 C s 376 -1.915116 13 C dyz 271 1.644910 10 C s 361 -1.629323 13 C pz 267 -1.452625 10 C s 290 -1.394977 10 C dzz 360 1.341833 13 C py 373 1.344776 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558866D+00 MO Center= 5.2D-01, -1.8D-01, 8.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.711984 7 C s 358 4.535527 13 C s 361 -4.439796 13 C pz 275 -4.341296 10 C s 274 -3.529254 10 C pz 271 -2.600151 10 C s 272 1.979735 10 C px 377 1.872246 13 C dzz 101 -1.833644 4 C s 287 1.708688 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573075D+00 MO Center= -1.1D+00, 5.5D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.627521 4 C s 188 -5.155315 7 C s 99 3.532228 4 C py 54 3.024224 2 C dxy 39 -2.561394 2 C s 41 2.537861 2 C py 275 1.978686 10 C s 43 -1.766852 2 C s 187 -1.479336 7 C pz 114 1.386716 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618546D+00 MO Center= -1.9D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.422065 10 C s 185 3.159918 7 C px 187 2.767801 7 C pz 98 2.705109 4 C px 272 2.186990 10 C px 100 1.881966 4 C pz 111 1.791397 4 C dxx 97 1.711433 4 C s 200 1.679461 7 C dxz 274 1.522850 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630568D+00 MO Center= 1.8D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.686531 2 C s 188 2.585780 7 C s 185 2.000237 7 C px 43 -1.820773 2 C s 272 1.765771 10 C px 273 -1.631124 10 C py 329 1.562800 12 F s 98 1.488344 4 C px 112 -1.472743 4 C dxy 200 -1.475360 7 C dxz Vector 321 Occ=0.000000D+00 E= 3.656070D+00 MO Center= -1.9D-02, -7.5D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.175838 4 C s 43 -3.526442 2 C s 184 -3.336816 7 C s 98 2.768520 4 C px 274 -2.601357 10 C pz 188 -2.429271 7 C s 112 2.388340 4 C dxy 287 2.308609 10 C dxz 187 -2.110378 7 C pz 186 -2.091041 7 C py Vector 322 Occ=0.000000D+00 E= 3.670956D+00 MO Center= -6.4D-01, 4.3D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.166397 4 C s 39 3.922410 2 C s 184 -3.716051 7 C s 40 3.047069 2 C px 43 -2.607174 2 C s 68 -2.249483 3 F s 466 2.173907 17 H s 329 2.129097 12 F s 36 1.966950 2 C px 99 -1.915722 4 C py Vector 323 Occ=0.000000D+00 E= 3.680642D+00 MO Center= -2.4D-01, 3.5D-02, -5.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.320637 7 C s 101 -2.776692 4 C s 274 2.161019 10 C pz 115 -2.144178 4 C dyz 187 2.084989 7 C pz 126 -2.015729 5 F s 287 -2.017056 10 C dxz 466 1.681343 17 H s 10 -1.492692 1 F s 98 -1.476171 4 C px Vector 324 Occ=0.000000D+00 E= 3.696579D+00 MO Center= 8.0D-02, -7.4D-02, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.611152 4 C s 289 2.623739 10 C dyz 271 -2.322044 10 C s 185 1.912666 7 C px 98 1.671159 4 C px 115 -1.594468 4 C dyz 113 1.585761 4 C dxz 43 -1.490014 2 C s 112 1.443566 4 C dxy 199 1.437264 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.703361D+00 MO Center= -1.8D-01, -1.1D-02, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.917109 4 C s 275 -5.696200 10 C s 112 2.474008 4 C dxy 43 -2.256819 2 C s 186 -2.190404 7 C py 362 2.014671 13 C s 289 -1.882477 10 C dyz 115 1.720048 4 C dyz 286 -1.717928 10 C dxy 185 -1.592643 7 C px Vector 326 Occ=0.000000D+00 E= 3.719070D+00 MO Center= -2.8D-01, -9.4D-02, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.349470 7 C s 113 -3.589401 4 C dxz 184 2.869016 7 C s 202 2.231766 7 C dyz 200 -2.028013 7 C dxz 275 -1.767881 10 C s 289 1.618576 10 C dyz 187 1.504966 7 C pz 199 1.355949 7 C dxy 57 1.240486 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.793050D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.856123 7 C s 275 -5.770447 10 C s 199 -2.875421 7 C dxy 198 -2.653871 7 C dxx 290 2.253792 10 C dzz 112 -2.227407 4 C dxy 289 2.131077 10 C dyz 300 -2.099621 11 F s 329 1.853111 12 F s 273 -1.770201 10 C py Vector 328 Occ=0.000000D+00 E= 3.823337D+00 MO Center= -9.9D-02, -7.8D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.780785 8 F s 242 -3.738558 9 F s 186 2.790766 7 C py 200 -2.698122 7 C dxz 466 2.273978 17 H s 115 2.257784 4 C dyz 188 2.100871 7 C s 182 2.069804 7 C py 155 -2.047877 6 F s 100 -1.985068 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883410D+00 MO Center= -1.1D-01, -1.6D-02, -4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.688518 2 C s 466 2.301632 17 H s 40 2.165429 2 C px 185 -2.027020 7 C px 242 1.991445 9 F s 358 -1.956128 13 C s 99 -1.762728 4 C py 126 1.754055 5 F s 213 -1.757864 8 F s 274 1.750004 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949282D+00 MO Center= -6.6D-01, 3.0D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.243919 13 C s 275 -3.121972 10 C s 43 2.978478 2 C s 188 -2.906561 7 C s 466 2.555883 17 H s 155 2.528272 6 F s 416 2.471543 15 F s 445 -2.374098 16 F s 126 -2.291962 5 F s 359 -2.157945 13 C px Vector 331 Occ=0.000000D+00 E= 4.001899D+00 MO Center= -1.4D+00, 1.3D+00, -9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.315426 3 F s 10 -4.219622 1 F s 275 -3.519624 10 C s 14 2.510587 1 F s 72 -2.453345 3 F s 362 2.334327 13 C s 329 -1.949382 12 F s 155 -1.834122 6 F s 38 1.795167 2 C pz 271 1.694540 10 C s Vector 332 Occ=0.000000D+00 E= 4.037365D+00 MO Center= 1.7D-01, -5.9D-01, 1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.455491 14 F s 445 -5.319998 16 F s 101 -4.492247 4 C s 275 -2.940847 10 C s 43 2.740286 2 C s 188 2.520825 7 C s 356 2.332703 13 C py 360 2.339690 13 C py 389 2.285992 14 F py 126 -1.946819 5 F s Vector 333 Occ=0.000000D+00 E= 4.048506D+00 MO Center= -1.4D+00, 7.6D-01, -5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.523882 15 F s 10 3.505996 1 F s 42 -3.120753 2 C pz 271 -3.135730 10 C s 68 -2.038782 3 F s 101 2.038837 4 C s 188 -1.976454 7 C s 387 -1.838212 14 F s 445 -1.529314 16 F s 72 -1.448400 3 F s Vector 334 Occ=0.000000D+00 E= 4.051409D+00 MO Center= 1.5D-01, 2.6D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.197165 15 F s 445 -3.507306 16 F s 184 -2.697660 7 C s 68 2.346862 3 F s 300 2.345362 11 F s 358 -2.108598 13 C s 387 -1.771883 14 F s 42 1.672678 2 C pz 359 -1.630875 13 C px 433 -1.620961 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.098083D+00 MO Center= -6.1D-01, -1.9D-01, -6.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.947911 10 C s 155 4.887391 6 F s 126 -3.739177 5 F s 213 3.587116 8 F s 97 -3.488201 4 C s 329 -3.459771 12 F s 362 3.424588 13 C s 188 2.638477 7 C s 68 -1.996429 3 F s 242 -1.920161 9 F s Vector 336 Occ=0.000000D+00 E= 4.119546D+00 MO Center= -1.1D-01, 3.6D-01, -3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.901827 4 C s 242 -4.859007 9 F s 188 -4.530205 7 C s 43 -4.119531 2 C s 329 3.206152 12 F s 10 -3.130028 1 F s 68 -2.970206 3 F s 416 2.921434 15 F s 126 2.799789 5 F s 97 -2.771738 4 C s Vector 337 Occ=0.000000D+00 E= 4.127994D+00 MO Center= -1.5D+00, 4.8D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.037353 2 C s 184 3.472211 7 C s 155 -2.202704 6 F s 101 1.991340 4 C s 97 -1.874601 4 C s 199 -1.770576 7 C dxy 53 -1.629845 2 C dxx 35 -1.607825 2 C s 112 -1.472706 4 C dxy 40 1.404757 2 C px Vector 338 Occ=0.000000D+00 E= 4.142518D+00 MO Center= 6.8D-01, -1.3D-01, 7.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.036013 10 C s 188 4.989787 7 C s 300 -4.545470 11 F s 416 3.980300 15 F s 358 -3.701279 13 C s 213 3.092853 8 F s 445 3.099865 16 F s 362 3.040995 13 C s 39 -2.744011 2 C s 10 2.681289 1 F s Vector 339 Occ=0.000000D+00 E= 4.188941D+00 MO Center= 1.7D-01, -2.2D-01, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.715277 11 F s 155 5.383393 6 F s 101 4.768042 4 C s 387 -3.765602 14 F s 68 2.912220 3 F s 275 -2.916959 10 C s 126 -2.740771 5 F s 329 2.659838 12 F s 100 2.411389 4 C pz 272 2.238888 10 C px Vector 340 Occ=0.000000D+00 E= 4.227107D+00 MO Center= 2.0D-01, -2.1D-01, 3.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.884024 9 F s 213 4.717501 8 F s 358 4.297095 13 C s 97 3.904121 4 C s 445 -3.486073 16 F s 43 3.451872 2 C s 10 3.029985 1 F s 387 -2.548377 14 F s 101 -2.474122 4 C s 362 -2.430862 13 C s Vector 341 Occ=0.000000D+00 E= 4.253918D+00 MO Center= 3.9D-01, 2.0D-01, 1.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.654671 10 C s 329 -4.153060 12 F s 68 -3.997191 3 F s 300 -3.839539 11 F s 101 -3.525998 4 C s 155 -3.500404 6 F s 10 -3.447195 1 F s 39 2.913301 2 C s 213 -2.309248 8 F s 97 2.193464 4 C s Vector 342 Occ=0.000000D+00 E= 4.276196D+00 MO Center= 2.6D-01, -1.5D-01, 5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.019666 7 C s 97 -3.329932 4 C s 445 3.338669 16 F s 275 -2.803331 10 C s 362 2.595320 13 C s 387 2.604065 14 F s 213 -2.544492 8 F s 10 1.799460 1 F s 188 1.799396 7 C s 130 1.753904 5 F s Vector 343 Occ=0.000000D+00 E= 4.286150D+00 MO Center= -2.0D-03, -2.6D-01, 1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.433164 4 C s 97 3.411867 4 C s 184 -3.307772 7 C s 329 3.000520 12 F s 126 -2.369846 5 F s 43 -2.246436 2 C s 271 -1.905967 10 C s 188 -1.801249 7 C s 10 -1.643492 1 F s 358 1.530891 13 C s Vector 344 Occ=0.000000D+00 E= 4.312577D+00 MO Center= -1.4D-01, -4.9D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.631427 4 C s 126 6.447210 5 F s 184 -5.103722 7 C s 43 -4.840838 2 C s 97 -4.329833 4 C s 271 4.327267 10 C s 329 -4.049356 12 F s 213 4.023484 8 F s 188 -3.666831 7 C s 155 3.242477 6 F s Vector 345 Occ=0.000000D+00 E= 4.323142D+00 MO Center= -4.6D-02, 7.0D-01, -5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.707282 10 C s 242 4.558428 9 F s 362 -4.296558 13 C s 329 4.062054 12 F s 184 -3.596292 7 C s 271 -2.863363 10 C s 300 2.729221 11 F s 126 -2.062611 5 F s 101 -1.912551 4 C s 68 -1.850042 3 F s Vector 346 Occ=0.000000D+00 E= 4.328649D+00 MO Center= -1.3D-01, -1.4D-01, 6.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.377790 7 C s 184 -7.627490 7 C s 275 -6.795806 10 C s 101 -4.808232 4 C s 242 4.784095 9 F s 213 3.547459 8 F s 445 -3.292531 16 F s 10 -3.268320 1 F s 155 2.336474 6 F s 191 2.040773 7 C pz Vector 347 Occ=0.000000D+00 E= 4.357234D+00 MO Center= 9.6D-02, -1.0D-01, -3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.885987 4 C s 275 -13.142198 10 C s 362 8.820803 13 C s 43 -8.349803 2 C s 188 -3.598060 7 C s 103 3.115945 4 C py 300 -3.072083 11 F s 126 2.873699 5 F s 155 2.812966 6 F s 304 2.700960 11 F s Vector 348 Occ=0.000000D+00 E= 4.369099D+00 MO Center= 5.0D-01, -8.2D-01, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.822593 7 C s 275 -13.046338 10 C s 101 -10.939563 4 C s 213 4.947858 8 F s 217 -3.293109 8 F s 242 3.111980 9 F s 191 3.040860 7 C pz 102 -2.595319 4 C px 246 -2.503142 9 F s 271 -2.471301 10 C s Vector 349 Occ=0.000000D+00 E= 4.380985D+00 MO Center= 3.1D-01, -1.3D-01, 1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.560153 7 C s 271 3.405720 10 C s 300 -3.321108 11 F s 213 -3.214581 8 F s 242 2.958490 9 F s 275 -2.921966 10 C s 97 -2.757457 4 C s 449 2.483797 16 F s 445 -2.420356 16 F s 101 2.404990 4 C s Vector 350 Occ=0.000000D+00 E= 4.406192D+00 MO Center= -6.7D-02, -7.6D-02, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.384929 10 C s 362 -4.557322 13 C s 242 -3.586127 9 F s 271 3.113291 10 C s 358 -2.996730 13 C s 188 2.685954 7 C s 43 -2.602773 2 C s 184 2.605076 7 C s 126 -2.395310 5 F s 97 2.210305 4 C s Vector 351 Occ=0.000000D+00 E= 4.418745D+00 MO Center= -4.8D-01, 3.0D-01, -1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.918238 4 C s 275 -6.413553 10 C s 43 -5.996709 2 C s 97 3.708063 4 C s 329 -2.962660 12 F s 188 2.712130 7 C s 39 -2.430300 2 C s 130 -2.385608 5 F s 126 2.317551 5 F s 213 -2.254804 8 F s Vector 352 Occ=0.000000D+00 E= 4.429280D+00 MO Center= -7.6D-02, 2.4D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.282719 10 C s 362 -5.654889 13 C s 101 5.378838 4 C s 329 5.282975 12 F s 43 -4.708426 2 C s 126 4.638027 5 F s 333 -4.007301 12 F s 130 -3.536636 5 F s 184 -3.192445 7 C s 213 2.191131 8 F s Vector 353 Occ=0.000000D+00 E= 4.478004D+00 MO Center= -2.6D-01, 1.1D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.225999 2 C s 101 -2.198224 4 C s 97 1.886497 4 C s 213 1.876768 8 F s 271 -1.822254 10 C s 362 -1.807268 13 C s 184 -1.749858 7 C s 275 1.746620 10 C s 358 -1.746764 13 C s 181 -1.667984 7 C px Vector 354 Occ=0.000000D+00 E= 4.860968D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.661165 4 C s 43 -5.614989 2 C s 188 -2.432796 7 C s 184 1.541341 7 C s 275 -1.452346 10 C s 36 -1.418857 2 C px 103 1.365776 4 C py 467 1.345106 17 H s 469 -1.205527 17 H px 97 -1.033221 4 C s Vector 355 Occ=0.000000D+00 E= 6.301389D+00 MO Center= 1.1D+00, -7.9D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.073136 7 C s 101 -2.215304 4 C s 278 1.968187 10 C pz 362 -1.845848 13 C s 43 1.252658 2 C s 275 -1.225563 10 C s 190 0.945141 7 C py 384 0.889302 14 F px 271 0.877138 10 C s 380 -0.716839 14 F px Vector 356 Occ=0.000000D+00 E= 6.313089D+00 MO Center= 3.2D-01, -4.4D-01, 3.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.722388 10 C s 188 -1.522866 7 C s 43 1.316061 2 C s 103 -0.838787 4 C py 97 -0.767803 4 C s 213 -0.764233 8 F s 362 -0.707224 13 C s 189 0.699740 7 C px 414 -0.688078 15 F py 186 -0.651843 7 C py Vector 357 Occ=0.000000D+00 E= 6.322862D+00 MO Center= -3.9D-01, 1.0D+00, -8.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.672227 2 C s 188 -2.639723 7 C s 39 1.919775 2 C s 97 -1.518912 4 C s 101 -1.305425 4 C s 275 0.844676 10 C s 362 0.835383 13 C s 14 -0.829149 1 F s 67 0.803647 3 F pz 191 -0.795441 7 C pz Vector 358 Occ=0.000000D+00 E= 6.331036D+00 MO Center= -3.5D-01, 2.5D-01, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.920106 2 C s 188 -1.026254 7 C s 184 -0.973281 7 C s 72 -0.786928 3 F s 43 0.747921 2 C s 443 -0.701912 16 F py 41 0.663258 2 C py 35 -0.596598 2 C s 439 0.561097 16 F py 14 -0.555074 1 F s Vector 359 Occ=0.000000D+00 E= 6.333954D+00 MO Center= 5.5D-01, -1.6D-01, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.609162 10 C s 362 -2.307865 13 C s 43 -2.056267 2 C s 188 1.561802 7 C s 97 -1.361164 4 C s 360 -1.151769 13 C py 189 -1.054609 7 C px 391 -0.972665 14 F s 449 0.898931 16 F s 414 -0.868115 15 F py Vector 360 Occ=0.000000D+00 E= 6.343451D+00 MO Center= -3.0D-02, 2.8D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.214384 7 C s 39 -2.466403 2 C s 275 -2.388863 10 C s 43 -1.918046 2 C s 101 -1.345146 4 C s 102 -1.251867 4 C px 278 1.042532 10 C pz 184 1.018038 7 C s 276 0.755652 10 C px 35 0.693612 2 C s Vector 361 Occ=0.000000D+00 E= 6.354906D+00 MO Center= 4.3D-01, 3.4D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.476016 10 C s 188 -3.128096 7 C s 362 -3.111794 13 C s 101 2.535311 4 C s 358 -2.545893 13 C s 184 1.467966 7 C s 43 -1.334264 2 C s 391 0.927621 14 F s 365 0.921038 13 C pz 449 0.889196 16 F s Vector 362 Occ=0.000000D+00 E= 6.366422D+00 MO Center= -5.9D-01, 1.2D-02, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.078270 10 C s 101 -3.796503 4 C s 189 -3.026630 7 C px 278 -1.949003 10 C pz 191 -1.750567 7 C pz 102 -1.464026 4 C px 97 1.376180 4 C s 39 -1.233114 2 C s 188 -1.217308 7 C s 43 -1.022763 2 C s Vector 363 Occ=0.000000D+00 E= 6.380230D+00 MO Center= 5.6D-02, 1.0D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.440618 4 C s 188 -3.516078 7 C s 102 1.527224 4 C px 189 1.244710 7 C px 358 1.154741 13 C s 43 -1.072988 2 C s 184 1.073256 7 C s 97 -0.839750 4 C s 39 0.742454 2 C s 7 0.738050 1 F px Vector 364 Occ=0.000000D+00 E= 6.399145D+00 MO Center= -1.1D-01, 1.3D-01, -9.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.538152 10 C s 101 -2.029339 4 C s 188 -1.813002 7 C s 362 -1.295522 13 C s 449 -1.057887 16 F s 191 -1.035981 7 C pz 359 -0.982293 13 C px 189 -0.945820 7 C px 384 -0.747978 14 F px 130 0.719086 5 F s Vector 365 Occ=0.000000D+00 E= 6.400121D+00 MO Center= 4.7D-01, 7.5D-02, 5.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.110168 4 C s 188 -2.905188 7 C s 97 -1.996953 4 C s 362 -1.850963 13 C s 39 1.715555 2 C s 358 -1.227805 13 C s 43 -1.067353 2 C s 275 0.983517 10 C s 272 -0.839457 10 C px 304 0.785671 11 F s Vector 366 Occ=0.000000D+00 E= 6.405111D+00 MO Center= 2.3D-01, 2.4D-01, 9.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.585301 7 C s 275 -2.416689 10 C s 101 -2.293261 4 C s 271 1.827946 10 C s 391 1.151070 14 F s 360 1.103756 13 C py 43 1.087785 2 C s 362 0.941988 13 C s 358 -0.869578 13 C s 329 -0.782860 12 F s Vector 367 Occ=0.000000D+00 E= 6.410214D+00 MO Center= -6.7D-03, -3.9D-02, -5.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.116518 13 C s 275 1.587355 10 C s 271 -1.551072 10 C s 188 -1.189705 7 C s 101 1.094343 4 C s 184 0.992715 7 C s 354 -0.893269 13 C s 420 -0.820701 15 F s 43 -0.815683 2 C s 39 0.782966 2 C s Vector 368 Occ=0.000000D+00 E= 6.416930D+00 MO Center= -1.1D-02, -2.6D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.672397 4 C s 275 2.810149 10 C s 188 -2.772470 7 C s 43 -1.524596 2 C s 358 1.248383 13 C s 362 -1.132168 13 C s 184 -1.057476 7 C s 187 -0.891354 7 C pz 217 -0.882329 8 F s 449 -0.871131 16 F s Vector 369 Occ=0.000000D+00 E= 6.422235D+00 MO Center= -3.6D-01, -4.5D-01, -6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.435102 4 C s 188 -2.156186 7 C s 102 1.351742 4 C px 271 -0.960704 10 C s 362 -0.964951 13 C s 130 -0.931843 5 F s 189 0.922160 7 C px 43 -0.886530 2 C s 152 -0.867983 6 F px 98 -0.813443 4 C px Vector 370 Occ=0.000000D+00 E= 6.435845D+00 MO Center= 2.0D-01, -1.6D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.543496 7 C s 362 -1.814745 13 C s 101 1.628654 4 C s 184 -1.514392 7 C s 43 -1.446666 2 C s 130 -1.186571 5 F s 333 -1.177397 12 F s 100 1.130496 4 C pz 273 1.097163 10 C py 278 0.892335 10 C pz Vector 371 Occ=0.000000D+00 E= 6.447122D+00 MO Center= 5.3D-01, -2.6D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.523933 10 C s 188 3.235480 7 C s 101 -1.948027 4 C s 97 1.790848 4 C s 271 1.629305 10 C s 362 1.368722 13 C s 187 -1.234132 7 C pz 246 -0.986253 9 F s 186 -0.954663 7 C py 217 -0.947678 8 F s Vector 372 Occ=0.000000D+00 E= 6.456264D+00 MO Center= 5.5D-01, -2.7D-01, 7.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.955303 13 C s 43 -1.690451 2 C s 362 1.568363 13 C s 333 -1.377921 12 F s 275 1.258660 10 C s 354 -1.244699 13 C s 449 -1.239082 16 F s 246 -1.123549 9 F s 272 1.008521 10 C px 101 0.991524 4 C s Vector 373 Occ=0.000000D+00 E= 6.462795D+00 MO Center= -1.3D-01, 1.3D-01, -9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.561294 4 C s 275 -2.801185 10 C s 43 -2.526130 2 C s 39 2.196816 2 C s 362 2.045687 13 C s 271 1.516225 10 C s 103 1.462981 4 C py 272 -1.273122 10 C px 97 -1.228996 4 C s 99 -1.211829 4 C py Vector 374 Occ=0.000000D+00 E= 6.506523D+00 MO Center= -7.1D-01, 3.2D-01, 8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.563352 4 C s 188 -5.289974 7 C s 275 3.923689 10 C s 184 2.793655 7 C s 362 -1.893785 13 C s 43 -1.586632 2 C s 445 1.362244 16 F s 39 1.149545 2 C s 102 1.097867 4 C px 155 -1.094915 6 F s Vector 375 Occ=0.000000D+00 E= 6.519186D+00 MO Center= -4.9D-01, -2.4D-01, -8.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.693834 7 C s 97 3.392048 4 C s 275 -3.015304 10 C s 101 -2.610108 4 C s 271 2.618549 10 C s 184 -2.445556 7 C s 39 -1.880824 2 C s 130 -1.296383 5 F s 358 -1.256086 13 C s 191 1.156251 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528314D+00 MO Center= 7.8D-01, 7.8D-02, -4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.394340 10 C s 101 -1.404917 4 C s 185 1.304760 7 C px 362 -1.188025 13 C s 188 -1.135192 7 C s 186 1.114150 7 C py 159 1.068465 6 F s 246 -0.957664 9 F s 328 -0.927671 12 F pz 278 0.897399 10 C pz Vector 377 Occ=0.000000D+00 E= 6.546870D+00 MO Center= -5.7D-01, -2.4D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.652841 4 C s 362 -4.009828 13 C s 275 3.532716 10 C s 43 -3.352964 2 C s 188 2.969274 7 C s 97 2.904512 4 C s 217 -2.257475 8 F s 184 1.900077 7 C s 39 1.791833 2 C s 130 -1.703656 5 F s Vector 378 Occ=0.000000D+00 E= 6.558805D+00 MO Center= 4.4D-01, -3.1D-01, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.511703 10 C s 362 -4.651765 13 C s 188 3.195479 7 C s 184 2.743685 7 C s 101 -2.315683 4 C s 271 1.797712 10 C s 278 1.625524 10 C pz 246 -1.607415 9 F s 333 -1.613982 12 F s 358 -1.569969 13 C s Vector 379 Occ=0.000000D+00 E= 6.574905D+00 MO Center= -2.8D-02, -2.1D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.617451 7 C s 97 3.550965 4 C s 275 -3.225498 10 C s 188 -2.840753 7 C s 271 -2.813203 10 C s 101 2.460137 4 C s 189 1.829784 7 C px 304 1.630761 11 F s 43 1.620102 2 C s 39 1.546321 2 C s Vector 380 Occ=0.000000D+00 E= 6.583138D+00 MO Center= 1.2D+00, -4.5D-02, -3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.014142 10 C s 188 -7.699875 7 C s 271 4.802286 10 C s 184 -4.150588 7 C s 101 3.569239 4 C s 362 -3.107052 13 C s 333 -1.594832 12 F s 304 -1.474112 11 F s 267 -1.322187 10 C s 191 -1.141106 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618912D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.275847 4 C s 43 -5.397698 2 C s 39 -4.878054 2 C s 97 3.901837 4 C s 103 1.400170 4 C py 184 1.253325 7 C s 358 1.231718 13 C s 14 1.196222 1 F s 271 -1.148476 10 C s 186 1.141414 7 C py Vector 382 Occ=0.000000D+00 E= 6.741304D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.276320 7 C s 275 -2.062884 10 C s 271 -1.571488 10 C s 101 1.489498 4 C s 184 1.414040 7 C s 97 1.330440 4 C s 43 -1.223829 2 C s 9 1.004926 1 F pz 39 -0.983572 2 C s 5 -0.746007 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781270D+00 MO Center= 6.0D-01, -6.1D-01, 1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.360443 4 C s 385 -1.103637 14 F py 97 1.051337 4 C s 188 -0.864240 7 C s 360 0.829790 13 C py 381 0.815088 14 F py 356 -0.665556 13 C py 391 0.637649 14 F s 273 -0.631388 10 C py 329 0.573239 12 F s Vector 384 Occ=0.000000D+00 E= 6.818702D+00 MO Center= 2.4D-01, -4.1D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.879453 4 C pz 273 -0.775517 10 C py 329 0.685964 12 F s 211 -0.664872 8 F py 290 0.660286 10 C dzz 297 -0.634473 11 F px 185 -0.616375 7 C px 104 0.594752 4 C pz 39 -0.578162 2 C s 155 0.580265 6 F s Vector 385 Occ=0.000000D+00 E= 6.828557D+00 MO Center= 4.2D-01, -3.3D-02, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.071291 7 C s 184 1.915248 7 C s 358 -1.288619 13 C s 101 -1.125482 4 C s 362 -1.124568 13 C s 442 -1.017373 16 F px 271 0.932448 10 C s 180 -0.900901 7 C s 355 -0.869200 13 C px 186 -0.862390 7 C py Vector 386 Occ=0.000000D+00 E= 6.880022D+00 MO Center= 1.3D-01, -7.6D-02, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.781566 7 C s 101 -2.898518 4 C s 275 -2.262359 10 C s 184 1.001207 7 C s 43 0.971198 2 C s 115 -0.803688 4 C dyz 297 -0.727087 11 F px 327 0.665942 12 F py 200 0.659487 7 C dxz 276 0.656096 10 C px Vector 387 Occ=0.000000D+00 E= 6.936381D+00 MO Center= 5.1D-01, -4.1D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.148136 2 C s 358 -1.030518 13 C s 211 0.910783 8 F py 362 0.745992 13 C s 288 0.741306 10 C dyy 99 0.724941 4 C py 241 -0.728303 9 F pz 190 -0.712450 7 C py 327 0.690517 12 F py 189 -0.663783 7 C px Vector 388 Occ=0.000000D+00 E= 8.668927D+00 MO Center= 8.3D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.496912 13 C s 271 -9.916932 10 C s 184 3.505571 7 C s 354 3.247689 13 C s 372 -3.036824 13 C dxx 375 -3.040423 13 C dyy 377 -2.982800 13 C dzz 366 -2.481498 13 C dxx 369 -2.480865 13 C dyy 371 -2.436920 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677122D+00 MO Center= -9.5D-04, -3.3D-01, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.365287 7 C s 97 -8.723264 4 C s 358 -4.611577 13 C s 271 -3.915028 10 C s 180 2.818797 7 C s 203 -2.785633 7 C dzz 198 -2.749759 7 C dxx 201 -2.728072 7 C dyy 39 2.240328 2 C s 195 -2.226286 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700247D+00 MO Center= -1.2D+00, 6.6D-01, -7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.620116 2 C s 97 -6.443238 4 C s 271 4.469615 10 C s 184 -3.994229 7 C s 35 3.402479 2 C s 53 -3.021683 2 C dxx 58 -2.873891 2 C dzz 56 -2.855446 2 C dyy 101 -2.577160 4 C s 358 2.546799 13 C s Vector 391 Occ=0.000000D+00 E= 8.722019D+00 MO Center= -6.0D-01, 2.5D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.800431 4 C s 271 -5.434550 10 C s 39 5.203013 2 C s 358 -3.624537 13 C s 35 3.153966 2 C s 93 2.769535 4 C s 267 -2.202168 10 C s 101 -2.145454 4 C s 114 -2.101098 4 C dyy 116 -2.086037 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772387D+00 MO Center= 2.7D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.623256 7 C s 271 6.415194 10 C s 97 4.260740 4 C s 180 3.299733 7 C s 267 3.093520 10 C s 93 2.521519 4 C s 192 -1.945281 7 C dxx 197 -1.925498 7 C dzz 198 -1.929690 7 C dxx 203 -1.909085 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983790D+00 MO Center= 4.1D-01, -3.3D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.620725 4 C s 188 -1.294659 7 C s 275 1.039008 10 C s 397 -0.954589 14 F dxz 39 -0.893242 2 C s 457 0.774653 16 F dyz 271 0.706992 10 C s 184 -0.644835 7 C s 101 0.600166 4 C s 428 -0.596582 15 F dyz Vector 394 Occ=0.000000D+00 E= 8.992686D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.779324 4 C s 428 -0.732223 15 F dyz 188 0.643570 7 C s 39 -0.589122 2 C s 395 0.556644 14 F dxx 400 -0.530146 14 F dzz 251 -0.513737 9 F dxy 425 0.508971 15 F dxy 223 0.476316 8 F dxz 271 0.471913 10 C s Vector 395 Occ=0.000000D+00 E= 9.008423D+00 MO Center= 1.8D-01, 1.5D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.307909 2 C s 188 -1.153653 7 C s 358 -1.037568 13 C s 184 -0.866844 7 C s 457 0.819963 16 F dyz 425 0.691267 15 F dxy 454 0.631083 16 F dxy 97 -0.603541 4 C s 14 -0.582572 1 F s 271 0.549950 10 C s Vector 396 Occ=0.000000D+00 E= 9.009976D+00 MO Center= -9.9D-01, -3.4D-01, -7.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.169328 7 C s 97 1.130370 4 C s 39 -0.979459 2 C s 101 0.725798 4 C s 136 -0.675716 5 F dxz 138 0.661894 5 F dyz 167 0.608942 6 F dyz 187 -0.556852 7 C pz 184 -0.510990 7 C s 165 -0.460372 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010428D+00 MO Center= 1.4D-01, 2.5D-01, -9.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -0.723603 13 C s 78 0.690537 3 F dxz 312 0.564032 11 F dyz 39 -0.516451 2 C s 271 0.499660 10 C s 425 -0.475247 15 F dxy 20 0.419451 1 F dxz 273 -0.376282 10 C py 329 0.374466 12 F s 397 -0.349921 14 F dxz Vector 398 Occ=0.000000D+00 E= 9.020905D+00 MO Center= 7.8D-01, 1.6D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.259361 13 C s 39 1.081017 2 C s 97 0.979565 4 C s 188 0.975673 7 C s 312 -0.939941 11 F dyz 339 0.866821 12 F dxz 362 -0.799096 13 C s 275 0.619131 10 C s 213 0.553480 8 F s 318 0.458153 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023907D+00 MO Center= -1.1D-02, -1.7D-01, -5.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.868967 7 C s 251 0.801661 9 F dxy 101 -0.759762 4 C s 39 -0.749554 2 C s 275 -0.615848 10 C s 126 -0.600741 5 F s 271 -0.553576 10 C s 358 -0.525958 13 C s 223 -0.507986 8 F dxz 329 -0.484766 12 F s Vector 400 Occ=0.000000D+00 E= 9.025607D+00 MO Center= 8.8D-01, -2.7D-01, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.014067 4 C s 223 0.687241 8 F dxz 188 0.658154 7 C s 312 -0.645163 11 F dyz 362 -0.509703 13 C s 35 0.501452 2 C s 426 0.499821 15 F dxz 425 -0.489362 15 F dxy 184 0.484954 7 C s 164 0.463419 6 F dxy Vector 401 Occ=0.000000D+00 E= 9.067839D+00 MO Center= -2.4D-01, 6.0D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.803151 10 C s 80 0.591352 3 F dyz 362 0.545055 13 C s 39 -0.498725 2 C s 77 0.479708 3 F dxy 101 -0.473438 4 C s 72 0.466681 3 F s 285 -0.453956 10 C dxx 19 -0.442721 1 F dxy 164 0.436513 6 F dxy Vector 402 Occ=0.000000D+00 E= 9.083225D+00 MO Center= -2.1D-01, -2.9D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.017725 10 C s 358 0.872729 13 C s 135 0.578818 5 F dxy 251 -0.523908 9 F dxy 39 -0.473401 2 C s 362 -0.452492 13 C s 164 -0.434234 6 F dxy 187 -0.435752 7 C pz 136 0.424538 5 F dxz 267 0.421609 10 C s Vector 403 Occ=0.000000D+00 E= 9.087353D+00 MO Center= -2.4D-01, 6.9D-01, -6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.202491 10 C s 275 1.071945 10 C s 77 0.790283 3 F dxy 43 -0.768050 2 C s 101 0.771315 4 C s 19 -0.604895 1 F dxy 80 0.606613 3 F dyz 362 -0.602946 13 C s 180 -0.552320 7 C s 39 0.521275 2 C s Vector 404 Occ=0.000000D+00 E= 9.097957D+00 MO Center= 4.6D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.908390 14 F dxy 397 0.859898 14 F dxz 39 -0.611240 2 C s 180 0.570827 7 C s 402 -0.460161 14 F dxy 454 -0.451304 16 F dxy 403 -0.444753 14 F dxz 271 0.431367 10 C s 428 -0.423694 15 F dyz 358 -0.406088 13 C s Vector 405 Occ=0.000000D+00 E= 9.106183D+00 MO Center= 2.8D-01, 1.1D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.020023 7 C s 39 -0.903564 2 C s 455 0.679348 16 F dxz 101 -0.630269 4 C s 275 0.620783 10 C s 180 0.571630 7 C s 271 0.542965 10 C s 362 -0.521105 13 C s 339 -0.502811 12 F dxz 77 0.474311 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114565D+00 MO Center= -8.9D-01, 3.3D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.570766 13 C s 184 0.826350 7 C s 97 -0.818105 4 C s 19 0.743954 1 F dxy 180 -0.653063 7 C s 43 0.562854 2 C s 185 -0.506137 7 C px 466 0.496616 17 H s 333 -0.472077 12 F s 135 -0.411440 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119300D+00 MO Center= -6.1D-01, 3.0D-01, -6.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.201315 4 C s 19 -0.988135 1 F dxy 358 -0.805984 13 C s 164 -0.776233 6 F dxy 362 -0.763037 13 C s 275 0.737278 10 C s 271 0.589695 10 C s 25 0.515227 1 F dxy 77 -0.511618 3 F dxy 101 0.496163 4 C s Vector 408 Occ=0.000000D+00 E= 9.126069D+00 MO Center= 6.1D-01, -2.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.648467 4 C s 358 -1.598429 13 C s 271 1.309485 10 C s 93 0.656960 4 C s 354 0.632418 13 C s 362 -0.546928 13 C s 189 0.543995 7 C px 184 0.508622 7 C s 372 0.499078 13 C dxx 43 -0.473624 2 C s Vector 409 Occ=0.000000D+00 E= 9.133675D+00 MO Center= -2.8D-01, -1.9D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.309741 10 C s 101 1.033370 4 C s 362 -0.748873 13 C s 338 -0.702743 12 F dxy 188 -0.670333 7 C s 43 -0.629717 2 C s 39 -0.599846 2 C s 97 -0.575858 4 C s 223 -0.517880 8 F dxz 130 0.496161 5 F s Vector 410 Occ=0.000000D+00 E= 9.141048D+00 MO Center= 7.2D-01, 1.7D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.436600 10 C s 43 0.769179 2 C s 186 -0.729321 7 C py 309 -0.712254 11 F dxy 251 0.685438 9 F dxy 39 0.678214 2 C s 252 0.644937 9 F dxz 362 -0.622917 13 C s 225 0.603353 8 F dyz 101 -0.554053 4 C s Vector 411 Occ=0.000000D+00 E= 9.148261D+00 MO Center= 3.4D-01, -1.9D-01, 5.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.332884 13 C s 354 -0.909393 13 C s 184 -0.877142 7 C s 164 -0.666774 6 F dxy 271 -0.626460 10 C s 188 0.614282 7 C s 35 -0.608659 2 C s 339 -0.551917 12 F dxz 43 -0.463118 2 C s 304 0.449494 11 F s Vector 412 Occ=0.000000D+00 E= 9.149371D+00 MO Center= -3.1D-01, 2.7D-01, -4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.413772 4 C s 43 -0.713715 2 C s 39 -0.696137 2 C s 93 -0.663346 4 C s 77 -0.624423 3 F dxy 114 -0.530318 4 C dyy 20 0.478361 1 F dxz 35 0.472571 2 C s 19 -0.451231 1 F dxy 159 -0.446816 6 F s Vector 413 Occ=0.000000D+00 E= 9.162662D+00 MO Center= -6.0D-01, 7.6D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.669252 4 C s 39 -1.247666 2 C s 97 1.143640 4 C s 358 0.722002 13 C s 43 -0.659548 2 C s 42 -0.608620 2 C pz 338 -0.584764 12 F dxy 188 -0.559938 7 C s 19 -0.551047 1 F dxy 184 0.550063 7 C s Vector 414 Occ=0.000000D+00 E= 9.173453D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.866362 10 C s 267 -1.236538 10 C s 275 1.154102 10 C s 39 0.646266 2 C s 333 -0.572895 12 F s 304 -0.556150 11 F s 285 -0.518120 10 C dxx 288 -0.518738 10 C dyy 184 -0.495461 7 C s 425 0.477317 15 F dxy Vector 415 Occ=0.000000D+00 E= 9.183521D+00 MO Center= -3.3D-01, 1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.789789 7 C s 97 -1.388552 4 C s 100 -1.047203 4 C pz 358 -0.850187 13 C s 101 0.771126 4 C s 180 -0.732064 7 C s 273 0.709318 10 C py 188 -0.593837 7 C s 275 0.570320 10 C s 309 -0.571226 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186612D+00 MO Center= 1.9D-01, 6.3D-02, -2.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.344179 7 C s 271 -1.889891 10 C s 97 -1.441879 4 C s 180 -1.447488 7 C s 201 -0.810723 7 C dyy 198 -0.782812 7 C dxx 203 -0.765112 7 C dzz 272 0.742079 10 C px 339 0.682295 12 F dxz 217 -0.646295 8 F s Vector 417 Occ=0.000000D+00 E= 9.216224D+00 MO Center= 1.2D-01, -1.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.984181 2 C s 358 -1.722803 13 C s 271 -1.619643 10 C s 97 1.152097 4 C s 186 -0.914279 7 C py 275 -0.789225 10 C s 187 0.755559 7 C pz 35 -0.748079 2 C s 254 -0.680897 9 F dyz 213 -0.646179 8 F s Vector 418 Occ=0.000000D+00 E= 9.222308D+00 MO Center= 2.6D-01, -4.3D-01, -1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.636635 4 C s 188 2.355598 7 C s 271 2.340162 10 C s 101 -0.968978 4 C s 223 0.898444 8 F dxz 93 -0.850464 4 C s 155 -0.802870 6 F s 358 -0.744370 13 C s 275 -0.722860 10 C s 300 -0.704373 11 F s Vector 419 Occ=0.000000D+00 E= 9.226421D+00 MO Center= 7.4D-02, -1.9D-01, 7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.741847 10 C s 97 -1.716283 4 C s 358 -1.495056 13 C s 275 -1.050511 10 C s 101 1.043810 4 C s 267 -1.030072 10 C s 242 0.797456 9 F s 213 -0.756663 8 F s 185 -0.745028 7 C px 186 -0.734336 7 C py Vector 420 Occ=0.000000D+00 E= 9.241983D+00 MO Center= 5.2D-01, -2.2D-01, 1.7D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.805927 10 C s 97 1.668693 4 C s 184 -1.438317 7 C s 275 -0.856019 10 C s 457 0.859775 16 F dyz 359 -0.742945 13 C px 399 -0.719233 14 F dyz 420 0.595359 15 F s 267 0.582586 10 C s 101 0.569227 4 C s Vector 421 Occ=0.000000D+00 E= 9.259583D+00 MO Center= 7.3D-01, -1.5D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.033764 7 C s 275 0.935371 10 C s 455 0.848803 16 F dxz 428 0.752234 15 F dyz 329 0.700007 12 F s 188 -0.634845 7 C s 271 -0.589555 10 C s 399 -0.575181 14 F dyz 396 0.572304 14 F dxy 300 -0.530029 11 F s Vector 422 Occ=0.000000D+00 E= 9.299559D+00 MO Center= -9.6D-01, 8.9D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.683230 2 C s 97 1.646796 4 C s 271 -1.147586 10 C s 93 -0.725714 4 C s 78 0.717729 3 F dxz 80 -0.704659 3 F dyz 275 0.694206 10 C s 40 0.637532 2 C px 184 -0.610006 7 C s 20 -0.587162 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307928D+00 MO Center= -1.1D+00, 2.6D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.104801 10 C s 184 -1.619404 7 C s 97 1.281810 4 C s 358 -1.260762 13 C s 20 -0.699141 1 F dxz 267 -0.573782 10 C s 225 0.557894 8 F dyz 180 0.547946 7 C s 19 -0.525147 1 F dxy 93 -0.481943 4 C s Vector 424 Occ=0.000000D+00 E= 9.318631D+00 MO Center= 1.8D-01, 2.0D-02, -2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.633216 7 C s 39 -0.715742 2 C s 274 0.696709 10 C pz 341 -0.640551 12 F dyz 271 -0.590532 10 C s 180 -0.566038 7 C s 97 -0.553927 4 C s 20 0.531495 1 F dxz 187 0.532075 7 C pz 310 -0.520058 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340237D+00 MO Center= 4.4D-01, 1.9D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.134016 7 C s 97 1.039686 4 C s 341 -0.887835 12 F dyz 362 0.625549 13 C s 347 0.574709 12 F dyz 358 -0.574643 13 C s 101 -0.534827 4 C s 180 0.532487 7 C s 225 0.530151 8 F dyz 310 0.527989 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374117D+00 MO Center= 2.5D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.331182 7 C s 271 1.576814 10 C s 39 -1.552278 2 C s 358 -1.139074 13 C s 180 -1.006735 7 C s 310 0.840527 11 F dxz 267 -0.781991 10 C s 35 0.647484 2 C s 43 -0.571848 2 C s 399 -0.557854 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426077D+00 MO Center= 7.2D-01, -3.4D-01, 9.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.596862 10 C s 184 -2.220156 7 C s 97 -1.518215 4 C s 39 1.277937 2 C s 267 -1.192268 10 C s 180 1.046714 7 C s 399 -0.686348 14 F dyz 310 -0.681579 11 F dxz 358 0.626778 13 C s 198 0.556636 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432416D+00 MO Center= 1.2D-01, 2.9D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.172776 4 C s 271 -1.144755 10 C s 184 0.973978 7 C s 188 -0.879900 7 C s 275 -0.877457 10 C s 289 -0.747144 10 C dyz 185 -0.722695 7 C px 55 -0.657633 2 C dxz 310 -0.653306 11 F dxz 115 0.597677 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.456039D+00 MO Center= 7.1D-01, -3.4D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.126925 4 C s 358 1.212547 13 C s 184 -1.103204 7 C s 222 -1.040982 8 F dxy 341 -0.973829 12 F dyz 271 -0.939965 10 C s 93 -0.890119 4 C s 228 0.715164 8 F dxy 347 0.672214 12 F dyz 188 0.598547 7 C s Vector 430 Occ=0.000000D+00 E= 9.514125D+00 MO Center= -5.2D-01, -1.4D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.753823 7 C s 275 -1.251810 10 C s 115 1.107679 4 C dyz 113 -0.843694 4 C dxz 39 -0.777954 2 C s 57 0.688127 2 C dyz 199 0.669090 7 C dxy 271 0.651964 10 C s 200 -0.641767 7 C dxz 55 -0.590681 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550028D+00 MO Center= -7.6D-01, 1.2D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.045042 4 C s 39 -1.988214 2 C s 188 1.917450 7 C s 184 -1.877782 7 C s 101 -1.161498 4 C s 358 -0.972922 13 C s 271 0.902019 10 C s 116 -0.875256 4 C dzz 58 0.780391 2 C dzz 165 -0.760730 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580193D+00 MO Center= 4.3D-01, 4.5D-01, -6.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.882921 10 C s 271 -1.206759 10 C s 101 -1.120918 4 C s 358 1.075674 13 C s 97 0.946434 4 C s 188 -0.893924 7 C s 286 -0.849280 10 C dxy 338 0.835025 12 F dxy 184 0.826500 7 C s 39 -0.770172 2 C s Vector 433 Occ=0.000000D+00 E= 9.603572D+00 MO Center= 5.4D-02, 2.1D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.526262 4 C s 39 -1.091124 2 C s 338 -0.817638 12 F dxy 225 -0.778555 8 F dyz 286 0.779282 10 C dxy 271 -0.748158 10 C s 202 0.710656 7 C dyz 344 0.630830 12 F dxy 112 -0.622028 4 C dxy 267 0.614134 10 C s Vector 434 Occ=0.000000D+00 E= 9.608756D+00 MO Center= -4.7D-01, -2.7D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.219349 4 C s 200 1.000376 7 C dxz 112 -0.920523 4 C dxy 113 0.830441 4 C dxz 93 -0.785437 4 C s 202 -0.707218 7 C dyz 289 -0.682638 10 C dyz 225 0.673361 8 F dyz 39 -0.668112 2 C s 252 -0.557253 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657143D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.355272 13 C s 373 -1.281371 13 C dxy 396 0.940679 14 F dxy 416 0.913921 15 F s 372 -0.887007 13 C dxx 402 -0.754573 14 F dxy 290 0.723386 10 C dzz 287 0.676670 10 C dxz 426 -0.631183 15 F dxz 419 -0.586582 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674575D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.222832 13 C dyz 455 1.016176 16 F dxz 289 0.863611 10 C dyz 399 -0.849736 14 F dyz 461 -0.853644 16 F dxz 445 0.824945 16 F s 184 0.809442 7 C s 387 -0.799551 14 F s 287 -0.722605 10 C dxz 405 0.709281 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737206D+00 MO Center= -4.9D-02, -7.2D-02, 5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.696441 13 C s 184 2.750953 7 C s 271 -2.384779 10 C s 275 2.274491 10 C s 97 -1.602182 4 C s 362 -1.529678 13 C s 39 1.483246 2 C s 375 -1.353658 13 C dyy 101 -1.299791 4 C s 445 1.259175 16 F s Vector 438 Occ=0.000000D+00 E= 9.756741D+00 MO Center= -5.9D-01, 2.9D-01, 5.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.724763 13 C s 39 -2.976807 2 C s 275 2.054018 10 C s 97 1.533993 4 C s 271 -1.459191 10 C s 362 -1.340408 13 C s 375 -1.317474 13 C dyy 68 -1.289909 3 F s 372 -1.245955 13 C dxx 387 1.119724 14 F s Vector 439 Occ=0.000000D+00 E= 9.775468D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.057184 1 F s 101 1.700000 4 C s 68 -1.628563 3 F s 42 -1.618348 2 C pz 100 -1.257304 4 C pz 43 -1.148274 2 C s 38 -1.141304 2 C pz 188 1.142347 7 C s 22 -1.119234 1 F dyz 57 -1.113715 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798411D+00 MO Center= 3.6D-01, -1.0D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.018085 11 F s 275 -1.705232 10 C s 362 1.658893 13 C s 188 -1.621068 7 C s 329 -1.485762 12 F s 155 1.440870 6 F s 273 1.356835 10 C py 126 -1.233222 5 F s 304 1.178905 11 F s 43 1.171902 2 C s Vector 441 Occ=0.000000D+00 E= 9.805461D+00 MO Center= 3.2D-01, 2.1D-01, 1.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.604350 12 F s 126 -1.786912 5 F s 273 -1.761818 10 C py 242 1.504137 9 F s 100 1.491289 4 C pz 331 -1.359162 12 F py 155 1.266684 6 F s 186 -1.235701 7 C py 213 -1.238468 8 F s 333 1.199526 12 F s Vector 442 Occ=0.000000D+00 E= 9.819849D+00 MO Center= 1.4D-01, -4.4D-02, 3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.574640 10 C s 126 2.015211 5 F s 300 1.761073 11 F s 416 1.481013 15 F s 272 -1.245898 10 C px 100 -1.204954 4 C pz 285 -1.185229 10 C dxx 184 -1.094778 7 C s 101 -1.085370 4 C s 288 -1.081524 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.834960D+00 MO Center= 2.9D-01, -9.7D-01, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.926539 8 F s 186 2.358713 7 C py 39 -1.876402 2 C s 271 -1.775797 10 C s 242 -1.653550 9 F s 97 1.589770 4 C s 215 1.515429 8 F py 201 -1.225855 7 C dyy 184 1.200274 7 C s 155 1.191238 6 F s Vector 444 Occ=0.000000D+00 E= 9.849849D+00 MO Center= -1.8D-01, -4.1D-01, 3.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.010417 4 C s 155 1.974270 6 F s 387 1.678827 14 F s 360 1.523207 13 C py 271 -1.159665 10 C s 116 -1.134750 4 C dzz 68 1.111394 3 F s 445 -1.085283 16 F s 300 -1.063076 11 F s 389 0.944850 14 F py Vector 445 Occ=0.000000D+00 E= 9.857395D+00 MO Center= 7.2D-01, -1.7D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.377836 7 C s 242 2.652178 9 F s 358 -2.119891 13 C s 416 -1.984213 15 F s 187 1.697225 7 C pz 359 1.699851 13 C px 203 -1.349080 7 C dzz 101 -1.330607 4 C s 43 1.319834 2 C s 449 1.276251 16 F s Vector 446 Occ=0.000000D+00 E= 9.868589D+00 MO Center= 4.4D-01, -3.9D-01, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.148289 7 C s 184 -1.711469 7 C s 213 -1.688978 8 F s 445 1.653898 16 F s 271 1.521942 10 C s 242 -1.327552 9 F s 300 1.208918 11 F s 362 -1.040334 13 C s 201 0.983491 7 C dyy 97 0.974108 4 C s Vector 447 Occ=0.000000D+00 E= 9.878470D+00 MO Center= 7.1D-01, -2.5D-01, 6.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.492753 10 C s 275 -2.171767 10 C s 97 -2.128019 4 C s 300 1.868717 11 F s 387 1.848763 14 F s 329 1.438342 12 F s 155 -1.342483 6 F s 285 -1.312324 10 C dxx 272 -1.288113 10 C px 358 -1.248266 13 C s Vector 448 Occ=0.000000D+00 E= 2.298698D+01 MO Center= -8.6D-01, 1.1D+00, -5.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.575626 10 C s 64 5.492202 3 F s 101 -4.713045 4 C s 188 4.241846 7 C s 6 -4.174540 1 F s 68 3.824942 3 F s 10 -3.007410 1 F s 383 2.778159 14 F s 362 2.638198 13 C s 43 2.426829 2 C s Vector 449 Occ=0.000000D+00 E= 2.302350D+01 MO Center= 1.2D+00, 3.4D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.801354 15 F s 416 5.057423 15 F s 441 -3.840614 16 F s 445 -2.809522 16 F s 424 -2.748028 15 F dxx 427 -2.734042 15 F dyy 429 -2.744850 15 F dzz 275 -2.456966 10 C s 296 2.419567 11 F s 433 -2.325936 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305960D+01 MO Center= 1.9D-01, -4.0D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.579191 14 F s 101 -4.955780 4 C s 387 4.200439 14 F s 441 -3.285757 16 F s 412 -2.758353 15 F s 64 -2.616714 3 F s 6 2.479787 1 F s 445 -2.386724 16 F s 395 -2.255982 14 F dxx 398 -2.261333 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316885D+01 MO Center= -1.7D-01, -2.5D-01, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.380516 6 F s 296 4.300454 11 F s 155 4.169641 6 F s 188 -3.378170 7 C s 300 3.345874 11 F s 64 -3.015317 3 F s 101 2.894874 4 C s 122 -2.196756 5 F s 68 -2.179041 3 F s 163 -2.183161 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323879D+01 MO Center= -5.4D-02, 7.6D-02, -9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.899550 9 F s 242 4.365076 9 F s 6 3.802905 1 F s 209 -3.554754 8 F s 213 -3.196736 8 F s 10 2.814331 1 F s 43 2.652571 2 C s 64 2.316687 3 F s 250 -2.027769 9 F dxx 253 -2.024324 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327235D+01 MO Center= 3.4D-01, 2.1D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.568094 11 F s 300 4.026985 11 F s 64 3.207816 3 F s 325 -3.183244 12 F s 329 -2.825243 12 F s 151 -2.766086 6 F s 43 2.650166 2 C s 122 2.615934 5 F s 68 2.565234 3 F s 126 2.485372 5 F s Vector 454 Occ=0.000000D+00 E= 2.330647D+01 MO Center= -1.2D-01, -2.1D-01, 5.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.776619 1 F s 209 3.704182 8 F s 383 3.624393 14 F s 275 -3.522181 10 C s 213 3.375061 8 F s 10 3.236477 1 F s 441 3.143713 16 F s 387 2.975009 14 F s 362 2.682921 13 C s 188 2.593729 7 C s Vector 455 Occ=0.000000D+00 E= 2.337568D+01 MO Center= -4.5D-03, -8.2D-02, 7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.925204 16 F s 445 4.102102 16 F s 383 3.211652 14 F s 238 3.163477 9 F s 6 -2.984766 1 F s 242 2.935092 9 F s 362 2.735416 13 C s 387 2.694738 14 F s 10 -2.375664 1 F s 209 -2.311544 8 F s Vector 456 Occ=0.000000D+00 E= 2.348555D+01 MO Center= 3.0D-02, -5.6D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.658056 7 C s 101 -10.258607 4 C s 275 -8.027661 10 C s 209 4.104868 8 F s 122 -3.904718 5 F s 238 3.841771 9 F s 126 -3.408138 5 F s 213 3.406097 8 F s 242 3.143565 9 F s 325 -2.906104 12 F s Vector 457 Occ=0.000000D+00 E= 2.351908D+01 MO Center= -2.5D-01, -1.4D-01, -2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.382743 10 C s 101 10.905619 4 C s 43 -6.430330 2 C s 122 5.015168 5 F s 126 4.747807 5 F s 362 4.571561 13 C s 325 -4.067479 12 F s 329 -3.798575 12 F s 151 3.080407 6 F s 97 -3.002825 4 C s Vector 458 Occ=0.000000D+00 E= 2.355047D+01 MO Center= 5.7D-01, 5.7D-02, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.325728 7 C s 275 6.296460 10 C s 362 -6.121867 13 C s 325 4.615580 12 F s 329 4.428674 12 F s 184 -4.018497 7 C s 209 3.701644 8 F s 213 3.687752 8 F s 242 3.482424 9 F s 238 3.464799 9 F s Vector 459 Occ=0.000000D+00 E= 3.558344D+01 MO Center= -8.4D-01, 3.4D-01, -7.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.728576 2 C s 97 6.891386 4 C s 184 6.082617 7 C s 35 3.370483 2 C s 358 3.228351 13 C s 271 3.193807 10 C s 31 -3.039364 2 C s 56 -2.283940 2 C dyy 93 2.290424 4 C s 53 -2.253698 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579256D+01 MO Center= 1.2D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.077517 10 C s 39 -7.905866 2 C s 358 6.202595 13 C s 184 3.942038 7 C s 263 -2.871501 10 C s 267 2.685915 10 C s 290 -2.601884 10 C dzz 31 2.519235 2 C s 354 2.471289 13 C s 285 -2.451638 10 C dxx Vector 461 Occ=0.000000D+00 E= 3.601230D+01 MO Center= -2.5D-01, -8.2D-02, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.382677 13 C s 97 -8.811027 4 C s 39 8.110453 2 C s 184 -3.752586 7 C s 350 -3.095146 13 C s 375 -2.911972 13 C dyy 377 -2.913488 13 C dzz 372 -2.883333 13 C dxx 89 2.520492 4 C s 111 2.432013 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635851D+01 MO Center= -3.2D-01, -1.9D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.789566 4 C s 358 8.142520 13 C s 184 -7.007869 7 C s 39 -5.470130 2 C s 271 -5.073747 10 C s 89 -3.167736 4 C s 116 -3.033789 4 C dzz 114 -2.963575 4 C dyy 111 -2.925973 4 C dxx 93 2.409935 4 C s Vector 463 Occ=0.000000D+00 E= 3.638770D+01 MO Center= 6.1D-01, -1.7D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.190497 7 C s 271 -12.021977 10 C s 358 4.888668 13 C s 39 -3.385370 2 C s 176 -3.206339 7 C s 201 -3.115038 7 C dyy 198 -3.088597 7 C dxx 263 3.085755 10 C s 203 -3.045640 7 C dzz 285 3.044321 10 C dxx Vector 464 Occ=0.000000D+00 E= 8.518069D+01 MO Center= -8.4D-01, 1.2D+00, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.005170 10 C s 101 4.235197 4 C s 188 -3.643843 7 C s 64 -3.551987 3 F s 68 -3.456801 3 F s 60 2.884738 3 F s 6 2.671889 1 F s 10 2.665260 1 F s 362 -2.526599 13 C s 43 -2.212167 2 C s Vector 465 Occ=0.000000D+00 E= 8.528946D+01 MO Center= 1.0D+00, 4.9D-02, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.050900 15 F s 412 3.870301 15 F s 408 -3.165102 15 F s 275 -3.143356 10 C s 445 -2.693797 16 F s 441 -2.608574 16 F s 437 2.140578 16 F s 188 2.085400 7 C s 407 2.071736 15 F s 300 1.755286 11 F s Vector 466 Occ=0.000000D+00 E= 8.542429D+01 MO Center= 2.8D-01, -5.3D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.074490 4 C s 387 -3.745645 14 F s 383 -3.542332 14 F s 379 2.901446 14 F s 416 2.182613 15 F s 43 -2.141672 2 C s 412 2.071286 15 F s 445 1.982763 16 F s 441 1.956952 16 F s 378 -1.896344 14 F s Vector 467 Occ=0.000000D+00 E= 8.578961D+01 MO Center= -2.1D-01, -2.3D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.694828 6 F s 151 3.370196 6 F s 300 2.893141 11 F s 147 -2.756794 6 F s 296 2.633333 11 F s 188 -2.455149 7 C s 292 -2.155880 11 F s 101 1.974697 4 C s 68 -1.873101 3 F s 64 -1.845406 3 F s Vector 468 Occ=0.000000D+00 E= 8.609728D+01 MO Center= -3.1D-01, 4.3D-01, -8.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.460655 9 F s 43 3.194205 2 C s 10 2.892717 1 F s 6 2.717332 1 F s 238 2.704554 9 F s 68 2.331908 3 F s 234 -2.269614 9 F s 2 -2.191323 1 F s 213 -2.136596 8 F s 64 2.052878 3 F s Vector 469 Occ=0.000000D+00 E= 8.620900D+01 MO Center= 4.5D-01, 8.6D-04, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.553245 11 F s 296 2.823219 11 F s 329 -2.583617 12 F s 43 2.447457 2 C s 292 -2.351576 11 F s 155 -2.318840 6 F s 126 2.126281 5 F s 325 -2.021821 12 F s 213 1.945873 8 F s 68 1.919170 3 F s Vector 470 Occ=0.000000D+00 E= 8.637651D+01 MO Center= -4.9D-02, -2.6D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.866211 10 C s 213 -3.437561 8 F s 10 -3.036689 1 F s 209 -2.642324 8 F s 362 -2.553058 13 C s 6 -2.506031 1 F s 188 -2.395890 7 C s 387 -2.256841 14 F s 205 2.210823 8 F s 2 2.070607 1 F s Vector 471 Occ=0.000000D+00 E= 8.654983D+01 MO Center= 1.7D-01, -2.1D-01, 9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.082560 16 F s 441 3.478047 16 F s 362 3.019577 13 C s 242 2.858630 9 F s 437 -2.837629 16 F s 387 2.523096 14 F s 101 -2.207581 4 C s 238 2.212656 9 F s 188 2.169229 7 C s 383 2.165957 14 F s Vector 472 Occ=0.000000D+00 E= 8.692125D+01 MO Center= 5.9D-02, -5.4D-01, -6.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.286636 7 C s 101 -9.743099 4 C s 275 -8.022038 10 C s 126 -3.002359 5 F s 213 2.999903 8 F s 242 2.684283 9 F s 209 2.616307 8 F s 122 -2.440549 5 F s 238 2.386355 9 F s 329 -2.276876 12 F s Vector 473 Occ=0.000000D+00 E= 8.706857D+01 MO Center= -1.3D-01, -4.0D-02, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.558330 10 C s 101 10.864166 4 C s 43 -5.877619 2 C s 362 4.861940 13 C s 126 4.180061 5 F s 329 -3.814336 12 F s 122 3.116705 5 F s 325 -2.883673 12 F s 118 -2.597217 5 F s 271 2.597067 10 C s Vector 474 Occ=0.000000D+00 E= 8.721397D+01 MO Center= 4.3D-01, -9.7D-02, -3.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.807789 7 C s 362 -5.359495 13 C s 275 4.749125 10 C s 184 -3.937442 7 C s 329 3.757642 12 F s 213 3.500126 8 F s 242 3.431446 9 F s 43 -3.362644 2 C s 325 2.695354 12 F s 126 2.662507 5 F s center of mass -------------- x = 0.03791775 y = -0.00310035 z = 0.03246085 moments of inertia (a.u.) ------------------ 3446.577542927578 320.246985679485 -778.075899883823 320.246985679485 3949.291640001106 225.724778928776 -778.075899883823 225.724778928776 2944.298800609991 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.687849 -1.187978 -1.187978 1.688107 1 0 1 0 0.110525 -0.351361 -0.351361 0.813247 1 0 0 1 -0.079450 -1.300794 -1.300794 2.522137 2 2 0 0 -60.253693 -449.314777 -449.314777 838.375861 2 1 1 0 -1.511888 79.228675 79.228675 -159.969238 2 1 0 1 1.932400 -189.262007 -189.262007 380.456415 2 0 2 0 -65.707422 -324.237190 -324.237190 582.766957 2 0 1 1 -0.609836 55.202675 55.202675 -111.015186 2 0 0 2 -65.203332 -564.930885 -564.930885 1064.658438 Line search: step= 1.00 grad=-1.1D-05 hess= 3.1D-06 energy= -1289.819252 mode=downhill new step= 1.74 predicted energy= -1289.819254 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 12 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58308086 1.82001397 0.14104299 2 C 6.0000 -1.73247298 1.18601488 -1.04345438 3 F 9.0000 -1.08687737 1.88893446 -2.00046111 4 C 6.0000 -1.17613495 -0.25167625 -0.96628164 5 F 9.0000 -1.80657433 -0.88290027 0.05152221 6 F 9.0000 -1.53866821 -0.85753694 -2.12425899 7 C 6.0000 0.36030916 -0.49404526 -0.82549091 8 F 9.0000 0.53518335 -1.83326360 -0.83384865 9 F 9.0000 0.95747342 0.02117511 -1.91993118 10 C 6.0000 1.15199417 0.07484113 0.40076639 11 F 9.0000 2.42506885 -0.34347454 0.23768986 12 F 9.0000 1.12977915 1.42048974 0.34471444 13 C 6.0000 0.72098555 -0.35408758 1.83556458 14 F 9.0000 0.64285161 -1.68229482 1.93062078 15 F 9.0000 1.63989294 0.08583519 2.69892480 16 F 9.0000 -0.45551887 0.17797574 2.16482954 17 H 1.0000 -2.79361970 1.12791272 -1.28883080 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.2939799543 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6822965058 0.8102779297 2.5235316346 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 286.4 Time prior to 1st pass: 286.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192291630 -2.78D+03 8.19D-05 1.53D-04 288.2 d= 0,ls=0.0,diis 2 -1289.8192545207 -2.54D-05 4.82D-06 1.77D-06 290.1 d= 0,ls=0.0,diis 3 -1289.8192547158 -1.95D-07 1.40D-06 4.02D-07 292.0 Total DFT energy = -1289.819254715779 One electron energy = -4755.897084809815 Coulomb energy = 2119.451852596611 Exchange-Corr. energy = -142.668002456909 Nuclear repulsion energy = 1489.293979954333 Numeric. integr. density = 130.000014745939 Total iterative time = 5.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475964D+01 MO Center= 6.4D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466846 14 F s 387 0.027534 14 F s Vector 2 Occ=2.000000D+00 E=-2.475949D+01 MO Center= -4.6D-01, 1.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466806 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475736D+01 MO Center= 1.6D+00, 8.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466896 15 F s 275 -0.026321 10 C s 416 0.026353 15 F s Vector 4 Occ=2.000000D+00 E=-2.475689D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056498 10 C s 329 0.031921 12 F s 362 -0.028673 13 C s Vector 5 Occ=2.000000D+00 E=-2.475610D+01 MO Center= -1.8D+00, -8.8D-01, 5.1D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466701 5 F s 101 0.057793 4 C s 126 0.031673 5 F s 43 -0.028606 2 C s Vector 6 Occ=2.000000D+00 E=-2.475424D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042894 10 C s 300 0.029777 11 F s Vector 7 Occ=2.000000D+00 E=-2.475301D+01 MO Center= 5.4D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548733 8 F s 205 0.466696 8 F s 188 0.052901 7 C s 213 0.031668 8 F s Vector 8 Occ=2.000000D+00 E=-2.475293D+01 MO Center= -1.5D+00, -8.6D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548719 6 F s 147 0.466769 6 F s 101 0.044759 4 C s 155 0.029515 6 F s Vector 9 Occ=2.000000D+00 E=-2.475281D+01 MO Center= 9.6D-01, 2.1D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051903 7 C s 242 0.031638 9 F s Vector 10 Occ=2.000000D+00 E=-2.474140D+01 MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466837 1 F s 10 0.027120 1 F s Vector 11 Occ=2.000000D+00 E=-2.474089D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466890 3 F s 68 0.026120 3 F s Vector 12 Occ=2.000000D+00 E=-1.047918D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453210 13 C s 358 0.100210 13 C s 377 -0.026076 13 C dzz 375 -0.025310 13 C dyy 372 -0.025088 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042377D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556407 10 C s 263 0.445765 10 C s 175 0.100866 7 C s 271 0.100329 10 C s 176 0.080897 7 C s 290 -0.027076 10 C dzz 285 -0.025664 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042328D+01 MO Center= 3.9D-01, -4.8D-01, -7.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556383 7 C s 176 0.445689 7 C s 262 -0.100933 10 C s 184 0.100070 7 C s 263 -0.080757 10 C s 198 -0.026453 7 C dxx 203 -0.025894 7 C dzz 201 -0.025308 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041638D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565426 4 C s 89 0.452981 4 C s 97 0.106094 4 C s 111 -0.027092 4 C dxx 114 -0.026877 4 C dyy 116 -0.026264 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039492D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091678 2 C s Vector 17 Occ=2.000000D+00 E=-1.368240D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280383 16 F s 383 0.276131 14 F s 412 0.274212 15 F s 445 0.216810 16 F s 387 0.214170 14 F s 354 0.210224 13 C s 416 0.206875 15 F s 296 0.098011 11 F s 325 0.097992 12 F s 437 -0.094607 16 F s Vector 18 Occ=2.000000D+00 E=-1.341423D+00 MO Center= 1.1D-01, -5.0D-01, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241985 9 F s 209 0.239467 8 F s 242 0.200333 9 F s 213 0.199047 8 F s 151 0.196790 6 F s 122 0.189097 5 F s 155 0.162412 6 F s 126 0.156721 5 F s 180 0.151011 7 C s 296 0.149331 11 F s Vector 19 Occ=2.000000D+00 E=-1.326615D+00 MO Center= 6.8D-02, -3.9D-03, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.261555 12 F s 296 -0.255707 11 F s 122 0.249373 5 F s 151 0.227240 6 F s 329 -0.204708 12 F s 300 -0.201151 11 F s 126 0.196972 5 F s 155 0.181704 6 F s 101 0.140217 4 C s 267 -0.127500 10 C s Vector 20 Occ=2.000000D+00 E=-1.312473D+00 MO Center= 1.6D-01, 1.8D-01, -6.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263269 8 F s 238 0.237936 9 F s 325 -0.218307 12 F s 6 -0.202198 1 F s 213 0.195102 8 F s 64 -0.183814 3 F s 242 0.182102 9 F s 329 -0.160037 12 F s 10 -0.153791 1 F s 296 -0.153249 11 F s Vector 21 Occ=2.000000D+00 E=-1.304754D+00 MO Center= -1.1D+00, 8.9D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.307688 3 F s 6 0.301585 1 F s 68 0.227362 3 F s 10 0.223551 1 F s 122 -0.208131 5 F s 151 -0.171245 6 F s 126 -0.152199 5 F s 238 0.138017 9 F s 35 0.124759 2 C s 155 -0.121986 6 F s Vector 22 Occ=2.000000D+00 E=-1.278921D+00 MO Center= 4.2D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.393250 16 F s 383 -0.340110 14 F s 445 0.275496 16 F s 387 -0.233727 14 F s 296 -0.178169 11 F s 325 0.152913 12 F s 437 -0.130120 16 F s 300 -0.125340 11 F s 379 0.112319 14 F s 329 0.106362 12 F s Vector 23 Occ=2.000000D+00 E=-1.274009D+00 MO Center= 1.1D+00, -3.2D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471138 15 F s 416 0.329165 15 F s 383 -0.278961 14 F s 387 -0.199875 14 F s 441 -0.166306 16 F s 408 -0.155494 15 F s 445 -0.117521 16 F s 275 -0.108187 10 C s 407 -0.101056 15 F s 379 0.092344 14 F s Vector 24 Occ=2.000000D+00 E=-1.268572D+00 MO Center= -1.5D-01, -5.9D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277684 6 F s 209 -0.256463 8 F s 122 -0.229437 5 F s 238 0.230133 9 F s 155 0.208176 6 F s 213 -0.190573 8 F s 242 0.174512 9 F s 126 -0.168880 5 F s 296 -0.160274 11 F s 325 0.145722 12 F s Vector 25 Occ=2.000000D+00 E=-1.264806D+00 MO Center= 3.8D-01, -2.5D-02, 5.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.312759 11 F s 325 -0.271434 12 F s 151 0.239444 6 F s 300 0.223670 11 F s 122 -0.217541 5 F s 329 -0.196398 12 F s 441 0.184411 16 F s 155 0.164344 6 F s 126 -0.155884 5 F s 445 0.131138 16 F s Vector 26 Occ=2.000000D+00 E=-1.261131D+00 MO Center= 4.0D-01, -5.4D-01, -9.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.322485 8 F s 238 -0.323248 9 F s 213 0.236757 8 F s 242 -0.236320 9 F s 122 -0.193186 5 F s 325 0.190354 12 F s 151 0.172178 6 F s 296 -0.170105 11 F s 126 -0.144235 5 F s 329 0.143181 12 F s Vector 27 Occ=2.000000D+00 E=-1.249148D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400391 3 F s 6 0.394891 1 F s 10 0.275643 1 F s 68 -0.276944 3 F s 60 0.131876 3 F s 151 0.131764 6 F s 2 -0.130232 1 F s 122 -0.126599 5 F s 155 0.096890 6 F s 126 -0.095886 5 F s Vector 28 Occ=2.000000D+00 E=-8.603708D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288378 7 C s 267 0.265281 10 C s 93 0.243819 4 C s 275 -0.187061 10 C s 101 -0.158136 4 C s 43 0.150898 2 C s 362 0.145073 13 C s 354 0.135955 13 C s 35 0.120986 2 C s 209 -0.121392 8 F s Vector 29 Occ=2.000000D+00 E=-8.216255D-01 MO Center= -3.0D-01, 1.3D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274954 4 C s 267 -0.254390 10 C s 35 0.240781 2 C s 354 -0.218626 13 C s 101 -0.184754 4 C s 275 0.174092 10 C s 151 -0.119585 6 F s 296 0.108484 11 F s 122 -0.104775 5 F s 155 -0.102546 6 F s Vector 30 Occ=2.000000D+00 E=-7.756362D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.323213 7 C s 180 0.294266 7 C s 35 -0.254152 2 C s 354 -0.248654 13 C s 362 0.199278 13 C s 238 -0.114660 9 F s 209 -0.113455 8 F s 270 -0.111757 10 C pz 213 -0.104939 8 F s 412 0.103974 15 F s Vector 31 Occ=2.000000D+00 E=-7.337621D-01 MO Center= 4.1D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.467681 10 C s 101 -0.343193 4 C s 362 -0.315721 13 C s 354 0.241609 13 C s 43 0.219868 2 C s 267 -0.200921 10 C s 35 -0.199649 2 C s 93 0.182884 4 C s 181 -0.123981 7 C px 412 -0.098778 15 F s Vector 32 Occ=2.000000D+00 E=-6.962056D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452671 7 C s 101 0.416460 4 C s 275 0.347699 10 C s 93 -0.170297 4 C s 180 0.168231 7 C s 362 -0.159072 13 C s 43 -0.147761 2 C s 354 0.141315 13 C s 267 -0.137737 10 C s 35 0.127431 2 C s Vector 33 Occ=2.000000D+00 E=-6.636330D-01 MO Center= -5.1D-03, -9.7D-02, 4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.282117 4 C s 188 -0.253481 7 C s 275 0.193936 10 C s 43 -0.186543 2 C s 270 0.131981 10 C pz 357 -0.117351 13 C pz 94 0.112594 4 C px 35 0.110512 2 C s 125 0.110095 5 F pz 93 -0.107673 4 C s Vector 34 Occ=2.000000D+00 E=-6.538415D-01 MO Center= 8.7D-01, -1.4D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.195237 7 C s 362 -0.194580 13 C s 275 0.148319 10 C s 413 0.134235 15 F px 415 0.116449 15 F pz 268 -0.114058 10 C px 412 0.112059 15 F s 357 -0.110863 13 C pz 416 0.106574 15 F s 327 0.105514 12 F py Vector 35 Occ=2.000000D+00 E=-6.514881D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.334745 7 C s 275 -0.282729 10 C s 442 0.187908 16 F px 327 -0.142950 12 F py 446 0.141098 16 F px 385 -0.136118 14 F py 356 0.134868 13 C py 438 0.130715 16 F px 362 0.123879 13 C s 445 -0.123807 16 F s Vector 36 Occ=2.000000D+00 E=-6.406346D-01 MO Center= -3.1D-01, -4.1D-01, -3.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.397636 4 C s 43 -0.276142 2 C s 211 -0.162188 8 F py 125 0.133090 5 F pz 97 0.128118 4 C s 215 -0.128630 8 F py 385 0.122302 14 F py 442 -0.119984 16 F px 182 0.115736 7 C py 207 -0.112677 8 F py Vector 37 Occ=2.000000D+00 E=-6.339781D-01 MO Center= -1.6D-01, 1.7D-01, -5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.336476 7 C s 275 -0.325306 10 C s 9 -0.131875 1 F pz 37 0.130977 2 C py 184 0.126305 7 C s 39 -0.120848 2 C s 95 -0.116728 4 C py 385 0.114965 14 F py 13 -0.106884 1 F pz 356 -0.096338 13 C py Vector 38 Occ=2.000000D+00 E=-6.310050D-01 MO Center= -3.6D-01, -2.1D-01, 1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.183997 4 C s 96 -0.152497 4 C pz 154 0.118770 6 F pz 413 0.118035 15 F px 153 0.114658 6 F py 355 -0.107640 13 C px 415 0.106136 15 F pz 123 -0.105387 5 F px 416 0.102846 15 F s 92 -0.101109 4 C pz Vector 39 Occ=2.000000D+00 E=-6.132629D-01 MO Center= -2.7D-01, 3.3D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.218263 10 C s 67 0.125735 3 F pz 183 0.110955 7 C pz 124 -0.110038 5 F py 327 0.110037 12 F py 38 -0.104528 2 C pz 154 0.104737 6 F pz 43 -0.103145 2 C s 362 -0.102172 13 C s 68 -0.100647 3 F s Vector 40 Occ=2.000000D+00 E=-6.089659D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.224413 11 F px 301 0.165074 11 F px 293 0.154740 11 F px 268 -0.153801 10 C px 101 -0.139145 4 C s 327 -0.133133 12 F py 300 0.125034 11 F s 275 0.123250 10 C s 43 0.110073 2 C s 264 -0.101882 10 C px Vector 41 Occ=2.000000D+00 E=-6.012003D-01 MO Center= -5.8D-02, -9.8D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227487 4 C s 241 -0.183170 9 F pz 211 0.181345 8 F py 188 -0.150353 7 C s 9 0.136594 1 F pz 245 -0.134358 9 F pz 182 -0.130786 7 C py 215 0.129399 8 F py 275 -0.128610 10 C s 237 -0.126426 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893621D-01 MO Center= -8.4D-01, 7.1D-01, -9.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192967 2 C px 67 0.169235 3 F pz 7 0.152977 1 F px 43 -0.151037 2 C s 71 0.134759 3 F pz 39 -0.132063 2 C s 32 0.130407 2 C px 11 0.129445 1 F px 211 0.127255 8 F py 188 -0.119450 7 C s Vector 43 Occ=2.000000D+00 E=-5.872766D-01 MO Center= -1.2D+00, 6.5D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198605 7 C s 9 -0.176316 1 F pz 38 0.164982 2 C pz 65 0.141393 3 F px 275 -0.141604 10 C s 154 0.140199 6 F pz 8 -0.133661 1 F py 13 -0.132056 1 F pz 96 -0.126941 4 C pz 5 -0.121263 1 F pz Vector 44 Occ=2.000000D+00 E=-5.286835D-01 MO Center= 1.2D+00, -9.7D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.345412 10 C s 188 -0.270358 7 C s 101 0.200781 4 C s 326 0.194523 12 F px 362 -0.181917 13 C s 330 0.171067 12 F px 415 -0.161523 15 F pz 298 0.159638 11 F py 302 0.137633 11 F py 322 0.136429 12 F px Vector 45 Occ=2.000000D+00 E=-5.223280D-01 MO Center= -4.0D-03, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.215285 4 C s 444 0.165215 16 F pz 43 -0.158821 2 C s 299 0.159573 11 F pz 152 -0.156067 6 F px 448 0.149632 16 F pz 239 -0.144234 9 F px 123 -0.143163 5 F px 303 0.138843 11 F pz 127 -0.131483 5 F px Vector 46 Occ=2.000000D+00 E=-5.151974D-01 MO Center= 8.7D-02, -4.0D-01, 9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.514499 7 C s 101 -0.308057 4 C s 275 -0.263134 10 C s 384 -0.199855 14 F px 388 -0.167163 14 F px 443 -0.159184 16 F py 278 0.156150 10 C pz 444 0.141807 16 F pz 328 0.139827 12 F pz 380 -0.139146 14 F px Vector 47 Occ=2.000000D+00 E=-5.148812D-01 MO Center= 7.1D-01, -4.0D-01, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.213078 14 F pz 414 -0.197320 15 F py 390 0.177118 14 F pz 418 -0.166890 15 F py 444 -0.167378 16 F pz 443 -0.158273 16 F py 382 0.148468 14 F pz 275 -0.144136 10 C s 410 -0.137617 15 F py 448 -0.137354 16 F pz Vector 48 Occ=2.000000D+00 E=-5.066026D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192456 14 F px 153 0.171412 6 F py 388 0.165095 14 F px 157 0.148550 6 F py 8 0.138798 1 F py 380 0.134480 14 F px 12 0.122425 1 F py 149 0.119278 6 F py 124 0.112270 5 F py 212 0.110473 8 F pz Vector 49 Occ=2.000000D+00 E=-5.013438D-01 MO Center= -6.3D-02, 3.0D-01, 7.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413446 4 C s 188 -0.408235 7 C s 328 0.235216 12 F pz 189 0.211079 7 C px 332 0.208130 12 F pz 102 0.179765 4 C px 324 0.164565 12 F pz 124 -0.159337 5 F py 123 0.136844 5 F px 8 -0.135062 1 F py Vector 50 Occ=2.000000D+00 E=-4.926542D-01 MO Center= 1.3D-01, 7.9D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.280947 7 C s 101 -0.199354 4 C s 66 -0.158117 3 F py 210 0.151263 8 F px 328 -0.149554 12 F pz 70 -0.139220 3 F py 332 -0.132149 12 F pz 214 0.127303 8 F px 443 -0.114424 16 F py 386 -0.113301 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875531D-01 MO Center= -8.4D-01, -4.0D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.485848 10 C s 188 -0.392497 7 C s 101 0.323438 4 C s 362 -0.253956 13 C s 152 0.197128 6 F px 123 -0.196015 5 F px 153 -0.175785 6 F py 127 -0.173500 5 F px 156 0.166466 6 F px 157 -0.152830 6 F py Vector 52 Occ=2.000000D+00 E=-4.850791D-01 MO Center= 6.2D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.554374 4 C s 43 -0.303837 2 C s 299 -0.229625 11 F pz 239 -0.217829 9 F px 303 -0.200980 11 F pz 275 -0.199380 10 C s 243 -0.189681 9 F px 295 -0.160381 11 F pz 235 -0.152363 9 F px 444 -0.145210 16 F pz Vector 53 Occ=2.000000D+00 E=-4.801840D-01 MO Center= 1.8D-01, -8.8D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.368277 10 C s 188 -0.293478 7 C s 386 -0.167690 14 F pz 413 -0.158596 15 F px 390 -0.154736 14 F pz 414 -0.142028 15 F py 212 0.140542 8 F pz 216 0.129749 8 F pz 417 -0.128407 15 F px 65 -0.125200 3 F px Vector 54 Occ=2.000000D+00 E=-4.738739D-01 MO Center= 4.1D-01, -2.6D-01, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.271798 10 C s 210 0.209958 8 F px 188 -0.196710 7 C s 214 0.179640 8 F px 362 -0.157546 13 C s 443 0.148178 16 F py 206 0.146509 8 F px 239 -0.131569 9 F px 447 0.128520 16 F py 386 0.121283 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714494D-01 MO Center= -1.2D-01, 4.9D-01, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188209 1 F px 275 0.184374 10 C s 11 0.163696 1 F px 413 0.162971 15 F px 65 -0.150470 3 F px 417 0.138044 15 F px 69 -0.134036 3 F px 3 0.131394 1 F px 299 -0.122245 11 F pz 444 0.121512 16 F pz Vector 56 Occ=2.000000D+00 E=-4.656881D-01 MO Center= -1.1D-01, -3.3D-01, -9.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.358154 7 C s 152 -0.162345 6 F px 210 0.150878 8 F px 156 -0.143519 6 F px 101 -0.141288 4 C s 153 -0.139224 6 F py 241 -0.134582 9 F pz 214 0.130473 8 F px 326 0.130917 12 F px 157 -0.125140 6 F py Vector 57 Occ=2.000000D+00 E=-4.638735D-01 MO Center= 5.9D-01, -2.3D-01, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.232068 11 F py 302 0.206190 11 F py 188 0.189882 7 C s 275 -0.166278 10 C s 414 -0.166254 15 F py 294 0.161943 11 F py 418 -0.146678 15 F py 152 0.138001 6 F px 125 -0.131270 5 F pz 156 0.124953 6 F px Vector 58 Occ=2.000000D+00 E=-4.577755D-01 MO Center= 5.9D-01, -1.5D-01, 7.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.223385 4 C s 326 0.220907 12 F px 330 0.200192 12 F px 298 -0.173024 11 F py 240 -0.155116 9 F py 322 0.154738 12 F px 302 -0.152722 11 F py 43 -0.149662 2 C s 244 -0.137596 9 F py 210 -0.121537 8 F px Vector 59 Occ=2.000000D+00 E=-4.574339D-01 MO Center= 1.5D-01, 4.2D-02, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.463365 10 C s 240 0.214858 9 F py 212 -0.210610 8 F pz 188 -0.200362 7 C s 244 0.189385 9 F py 216 -0.186318 8 F pz 362 -0.174086 13 C s 236 0.149550 9 F py 208 -0.147288 8 F pz 7 0.133826 1 F px Vector 60 Occ=2.000000D+00 E=-4.531607D-01 MO Center= 2.0D-01, 1.6D-02, 6.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.208913 7 C s 101 0.203688 4 C s 384 0.181219 14 F px 414 0.166996 15 F py 388 0.161970 14 F px 443 -0.152012 16 F py 418 0.148791 15 F py 66 -0.142088 3 F py 447 -0.139464 16 F py 380 0.126239 14 F px Vector 61 Occ=2.000000D+00 E=-4.502856D-01 MO Center= -4.1D-01, 1.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.264037 4 C s 188 -0.191413 7 C s 275 0.158082 10 C s 362 -0.156261 13 C s 414 0.148843 15 F py 444 -0.135413 16 F pz 418 0.133897 15 F py 384 0.124995 14 F px 65 0.124290 3 F px 212 0.124839 8 F pz Vector 62 Occ=2.000000D+00 E=-4.468598D-01 MO Center= -1.3D+00, 1.1D+00, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221932 3 F pz 8 0.203869 1 F py 71 -0.194873 3 F pz 9 -0.187164 1 F pz 12 0.182612 1 F py 13 -0.162589 1 F pz 63 -0.153735 3 F pz 66 -0.143655 3 F py 4 0.142928 1 F py 153 -0.131529 6 F py Vector 63 Occ=2.000000D+00 E=-4.302586D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193299 10 C s 7 0.157376 1 F px 239 -0.144675 9 F px 101 -0.142612 4 C s 11 0.137720 1 F px 123 0.138045 5 F px 243 -0.135142 9 F px 444 0.129546 16 F pz 127 0.121553 5 F px 65 0.116392 3 F px Vector 64 Occ=2.000000D+00 E=-3.980625D-01 MO Center= 2.8D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172485 10 C pz 328 -0.160264 12 F pz 299 -0.152783 11 F pz 332 -0.152525 12 F pz 303 -0.149895 11 F pz 362 0.127489 13 C s 188 -0.124063 7 C s 357 -0.119153 13 C pz 266 0.117491 10 C pz 65 -0.115110 3 F px Vector 65 Occ=2.000000D+00 E=-3.769185D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191679 4 C s 43 -0.164904 2 C s 181 -0.150807 7 C px 94 0.143715 4 C px 95 -0.138595 4 C py 65 0.121298 3 F px 99 -0.120158 4 C py 7 0.118302 1 F px 239 0.116420 9 F px 466 0.114818 17 H s Vector 66 Occ=0.000000D+00 E=-1.579292D-02 MO Center= -1.3D+00, 9.1D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.546300 4 C s 43 -2.706498 2 C s 468 1.934616 17 H s 188 -1.748686 7 C s 275 -1.338476 10 C s 362 0.777148 13 C s 102 0.753488 4 C px 189 0.756229 7 C px 45 0.610782 2 C py 467 0.536084 17 H s Vector 67 Occ=0.000000D+00 E=-1.258793D-02 MO Center= -1.3D-01, -1.8D-01, -6.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.105345 2 C s 362 1.884038 13 C s 188 -1.453471 7 C s 101 -1.346513 4 C s 275 -1.035242 10 C s 103 -0.678704 4 C py 278 -0.601408 10 C pz 45 -0.508376 2 C py 184 0.510769 7 C s 365 -0.473287 13 C pz Vector 68 Occ=0.000000D+00 E=-4.434505D-03 MO Center= -2.5D+00, -6.2D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.935403 17 H s 43 -2.499476 2 C s 188 -1.525248 7 C s 101 1.244666 4 C s 44 1.165513 2 C px 362 0.747716 13 C s 39 -0.555316 2 C s 190 -0.544197 7 C py 467 0.524140 17 H s 275 -0.480126 10 C s Vector 69 Occ=0.000000D+00 E= 1.175893D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.213034 10 C s 362 -3.034803 13 C s 43 -2.446882 2 C s 358 -1.490265 13 C s 188 -1.466725 7 C s 276 -1.368389 10 C px 277 -0.829805 10 C py 420 0.775859 15 F s 189 -0.694410 7 C px 468 0.612789 17 H s Vector 70 Occ=0.000000D+00 E= 3.089377D-02 MO Center= -5.6D-01, -8.2D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.047896 4 C s 43 -4.562317 2 C s 103 1.885998 4 C py 102 1.378031 4 C px 45 1.352882 2 C py 44 -1.267093 2 C px 362 -1.147010 13 C s 191 1.124430 7 C pz 275 -0.729544 10 C s 184 -0.678264 7 C s Vector 71 Occ=0.000000D+00 E= 3.685158D-02 MO Center= -9.3D-01, 7.8D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.464817 4 C s 188 -4.893482 7 C s 43 -1.942658 2 C s 362 1.758690 13 C s 45 1.495254 2 C py 190 -1.237991 7 C py 103 1.189714 4 C py 39 1.172816 2 C s 358 1.067115 13 C s 72 -0.984182 3 F s Vector 72 Occ=0.000000D+00 E= 4.082067D-02 MO Center= 6.4D-01, -7.9D-02, 9.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.359160 13 C s 275 6.859568 10 C s 188 4.960596 7 C s 101 -3.769742 4 C s 365 3.120000 13 C pz 278 2.652942 10 C pz 358 1.624271 13 C s 190 1.578010 7 C py 277 -1.297855 10 C py 276 -1.278863 10 C px Vector 73 Occ=0.000000D+00 E= 5.048327D-02 MO Center= 1.3D-01, -1.7D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.988956 10 C s 188 -9.193684 7 C s 43 8.557693 2 C s 101 -4.695870 4 C s 362 -3.533688 13 C s 103 -3.411977 4 C py 191 -2.954215 7 C pz 276 -2.294451 10 C px 45 -1.980090 2 C py 364 -1.509924 13 C py Vector 74 Occ=0.000000D+00 E= 5.206059D-02 MO Center= 3.8D-02, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.482131 4 C s 275 -6.472791 10 C s 43 -5.507599 2 C s 362 3.547339 13 C s 103 2.026617 4 C py 276 1.602720 10 C px 277 1.608554 10 C py 363 1.483970 13 C px 468 1.424531 17 H s 191 1.184260 7 C pz Vector 75 Occ=0.000000D+00 E= 6.564281D-02 MO Center= 2.6D-01, 2.2D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.602795 10 C s 362 -3.998162 13 C s 276 -2.228164 10 C px 189 -1.619717 7 C px 102 -1.530802 4 C px 101 -1.320186 4 C s 45 1.221119 2 C py 365 1.057202 13 C pz 271 -1.039690 10 C s 188 0.840374 7 C s Vector 76 Occ=0.000000D+00 E= 6.874564D-02 MO Center= 6.4D-02, -5.9D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.102203 7 C s 101 -17.712819 4 C s 275 -14.123125 10 C s 43 7.140743 2 C s 102 -4.201953 4 C px 362 4.061936 13 C s 276 3.594025 10 C px 190 3.288472 7 C py 103 -2.982717 4 C py 191 2.978926 7 C pz Vector 77 Occ=0.000000D+00 E= 7.270767D-02 MO Center= -4.5D-01, -4.6D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.454038 4 C s 188 -7.906584 7 C s 275 6.988128 10 C s 43 -4.545445 2 C s 362 -4.552492 13 C s 104 2.997156 4 C pz 191 -2.621502 7 C pz 103 1.995472 4 C py 102 1.675447 4 C px 365 1.594758 13 C pz Vector 78 Occ=0.000000D+00 E= 7.628256D-02 MO Center= -4.0D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.928195 4 C s 43 -14.334886 2 C s 188 -8.429173 7 C s 103 4.114229 4 C py 45 3.253126 2 C py 468 2.976012 17 H s 275 2.938576 10 C s 190 -1.989103 7 C py 364 -1.685511 13 C py 276 -1.636050 10 C px Vector 79 Occ=0.000000D+00 E= 9.002681D-02 MO Center= 1.4D-01, -5.7D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.130728 2 C s 104 1.744423 4 C pz 276 1.722648 10 C px 275 -1.705657 10 C s 363 -1.618701 13 C px 190 -1.382748 7 C py 102 1.345407 4 C px 364 1.287920 13 C py 46 -1.212940 2 C pz 191 1.112803 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610475D-02 MO Center= 5.8D-02, -7.0D-02, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.041042 2 C s 188 -3.839009 7 C s 362 3.255404 13 C s 468 -2.868136 17 H s 277 -2.784060 10 C py 101 -2.452394 4 C s 275 2.062683 10 C s 365 -1.972838 13 C pz 184 -1.882489 7 C s 45 -1.750392 2 C py Vector 81 Occ=0.000000D+00 E= 9.895828D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.724201 2 C s 275 -4.618918 10 C s 362 3.486867 13 C s 277 3.372758 10 C py 101 -3.153836 4 C s 191 2.769344 7 C pz 45 -2.518549 2 C py 102 2.517597 4 C px 104 -2.028547 4 C pz 189 2.009646 7 C px Vector 82 Occ=0.000000D+00 E= 1.033232D-01 MO Center= -6.3D-01, 3.6D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.420478 4 C s 275 -9.058972 10 C s 44 -4.768065 2 C px 102 4.677829 4 C px 468 -4.017681 17 H s 276 2.764414 10 C px 277 2.540774 10 C py 278 2.210822 10 C pz 188 1.988728 7 C s 190 1.379969 7 C py Vector 83 Occ=0.000000D+00 E= 1.060101D-01 MO Center= -1.0D+00, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.597038 4 C s 188 -11.819399 7 C s 43 -10.301774 2 C s 102 4.528117 4 C px 275 -4.509554 10 C s 468 4.398158 17 H s 189 3.822782 7 C px 276 2.492758 10 C px 278 2.299842 10 C pz 362 2.111530 13 C s Vector 84 Occ=0.000000D+00 E= 1.102337D-01 MO Center= -6.2D-01, 1.5D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.007032 10 C s 362 -12.089801 13 C s 188 -6.449213 7 C s 468 -4.638264 17 H s 365 3.934045 13 C pz 104 -2.955703 4 C pz 101 2.638088 4 C s 102 -2.351595 4 C px 44 -2.305005 2 C px 271 2.040292 10 C s Vector 85 Occ=0.000000D+00 E= 1.159982D-01 MO Center= -8.1D-01, 2.2D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.386110 10 C s 188 -3.664521 7 C s 362 -2.608928 13 C s 103 -2.436642 4 C py 468 2.098586 17 H s 278 -2.040232 10 C pz 43 -1.637459 2 C s 277 -1.628471 10 C py 365 1.592213 13 C pz 276 -1.530776 10 C px Vector 86 Occ=0.000000D+00 E= 1.185594D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.225255 4 C s 43 -11.203927 2 C s 45 4.686209 2 C py 468 -3.979654 17 H s 103 3.693291 4 C py 102 -3.501542 4 C px 362 3.387069 13 C s 44 -3.341421 2 C px 46 -2.262406 2 C pz 276 -1.398542 10 C px Vector 87 Occ=0.000000D+00 E= 1.288882D-01 MO Center= 2.8D-01, 9.2D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.219334 10 C s 188 -22.832389 7 C s 362 -21.623868 13 C s 101 19.945958 4 C s 43 -12.744608 2 C s 191 -7.173980 7 C pz 278 6.572150 10 C pz 276 -4.832299 10 C px 365 4.856288 13 C pz 190 -4.778796 7 C py Vector 88 Occ=0.000000D+00 E= 1.413058D-01 MO Center= 4.5D-01, -9.7D-02, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.256421 4 C s 188 -17.522044 7 C s 189 14.068459 7 C px 275 -7.730950 10 C s 102 6.621627 4 C px 43 -4.722201 2 C s 276 -3.865098 10 C px 278 3.715055 10 C pz 44 -3.141033 2 C px 103 -2.960983 4 C py Vector 89 Occ=0.000000D+00 E= 1.501457D-01 MO Center= -7.6D-02, -1.6D-01, -9.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.215985 7 C s 275 -40.608919 10 C s 101 -14.038748 4 C s 278 11.040988 10 C pz 191 10.091147 7 C pz 102 -9.902621 4 C px 43 -9.518511 2 C s 276 8.403729 10 C px 190 6.108666 7 C py 104 -5.239745 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570326D-01 MO Center= 2.5D-01, -2.1D-02, 8.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.170882 13 C s 43 -16.838418 2 C s 278 -12.353310 10 C pz 189 -10.790622 7 C px 102 -8.676480 4 C px 103 8.153888 4 C py 275 -7.273576 10 C s 365 -5.365495 13 C pz 190 -5.186475 7 C py 45 4.525700 2 C py Vector 91 Occ=0.000000D+00 E= 1.595153D-01 MO Center= 6.3D-01, -1.7D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.119567 4 C s 275 -35.294023 10 C s 188 -18.499212 7 C s 362 17.319362 13 C s 189 11.483296 7 C px 277 7.547018 10 C py 102 7.345230 4 C px 43 -7.194585 2 C s 191 6.322074 7 C pz 190 -5.909717 7 C py Vector 92 Occ=0.000000D+00 E= 1.653085D-01 MO Center= 3.8D-01, -8.8D-03, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.146624 2 C s 275 -18.117055 10 C s 188 13.901949 7 C s 278 11.633035 10 C pz 362 -10.115071 13 C s 189 9.884664 7 C px 103 -8.305014 4 C py 191 6.808286 7 C pz 102 6.592015 4 C px 101 -5.813665 4 C s Vector 93 Occ=0.000000D+00 E= 1.716487D-01 MO Center= -4.7D-01, -2.8D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.060595 2 C s 188 -29.353651 7 C s 101 -20.426646 4 C s 362 14.294480 13 C s 103 -11.637514 4 C py 191 -6.792073 7 C pz 45 -6.391902 2 C py 365 -4.290635 13 C pz 189 4.237525 7 C px 102 4.059078 4 C px Vector 94 Occ=0.000000D+00 E= 1.818337D-01 MO Center= 1.7D-01, -2.1D-01, 5.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.559580 7 C s 101 17.274173 4 C s 362 13.491008 13 C s 43 -9.258076 2 C s 278 -6.837008 10 C pz 103 4.353787 4 C py 190 -3.335068 7 C py 365 -3.340816 13 C pz 45 1.887644 2 C py 191 -1.768089 7 C pz Vector 95 Occ=0.000000D+00 E= 1.861909D-01 MO Center= -3.6D-01, 3.6D-01, 3.8D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.162086 13 C s 43 -12.803585 2 C s 188 12.641470 7 C s 101 -11.514044 4 C s 189 -9.899936 7 C px 102 -9.475934 4 C px 278 -8.747611 10 C pz 275 -8.473958 10 C s 103 5.572651 4 C py 365 -5.232604 13 C pz Vector 96 Occ=0.000000D+00 E= 1.880359D-01 MO Center= -1.5D-01, 2.2D-01, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.164683 10 C s 188 -25.530904 7 C s 362 -24.714858 13 C s 101 23.571430 4 C s 43 -10.666947 2 C s 276 -7.486098 10 C px 365 6.118915 13 C pz 44 -4.409983 2 C px 191 -3.724187 7 C pz 277 -2.953244 10 C py Vector 97 Occ=0.000000D+00 E= 1.998237D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.014686 4 C s 43 -30.121903 2 C s 188 -25.137873 7 C s 362 9.114060 13 C s 103 8.789506 4 C py 45 6.465952 2 C py 275 -6.309665 10 C s 102 5.919965 4 C px 278 -4.842250 10 C pz 97 -3.637820 4 C s Vector 98 Occ=0.000000D+00 E= 2.091661D-01 MO Center= -8.1D-01, 2.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.013899 4 C s 43 -12.727069 2 C s 188 -11.132032 7 C s 189 4.906833 7 C px 102 4.832230 4 C px 468 4.439111 17 H s 39 -4.207318 2 C s 362 -3.375438 13 C s 467 3.299547 17 H s 184 -2.828113 7 C s Vector 99 Occ=0.000000D+00 E= 2.168908D-01 MO Center= 8.4D-01, -3.0D-01, 5.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.728997 10 C s 188 -20.392474 7 C s 362 -19.845430 13 C s 43 12.524087 2 C s 103 -5.439441 4 C py 276 -5.438676 10 C px 101 -4.318449 4 C s 365 4.289574 13 C pz 278 4.228759 10 C pz 277 -3.760562 10 C py Vector 100 Occ=0.000000D+00 E= 2.213039D-01 MO Center= -5.2D-01, 5.0D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.718623 4 C s 188 -5.304658 7 C s 271 -2.527647 10 C s 43 -2.320510 2 C s 102 2.255423 4 C px 189 2.237105 7 C px 275 1.982775 10 C s 358 1.725033 13 C s 159 -1.637973 6 F s 72 -1.424800 3 F s Vector 101 Occ=0.000000D+00 E= 2.310249D-01 MO Center= 4.8D-01, -1.7D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.917620 7 C s 101 -25.765085 4 C s 275 -23.945906 10 C s 43 11.951936 2 C s 191 5.824516 7 C pz 278 4.260166 10 C pz 190 3.928401 7 C py 102 -3.606194 4 C px 103 -3.061955 4 C py 362 2.932511 13 C s Vector 102 Occ=0.000000D+00 E= 2.336606D-01 MO Center= -2.6D-01, 1.6D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.287886 4 C s 43 -12.656512 2 C s 188 -7.822686 7 C s 275 -5.752753 10 C s 189 5.167873 7 C px 102 3.589601 4 C px 45 3.134554 2 C py 358 3.141291 13 C s 191 2.430165 7 C pz 449 -2.397583 16 F s Vector 103 Occ=0.000000D+00 E= 2.390656D-01 MO Center= -3.6D-01, -4.6D-02, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.159583 7 C s 275 10.414035 10 C s 101 -9.030653 4 C s 362 -8.424217 13 C s 97 -6.476818 4 C s 189 -5.449274 7 C px 39 5.121870 2 C s 43 -4.609080 2 C s 102 -3.449174 4 C px 365 2.314629 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455302D-01 MO Center= 3.5D-01, -1.1D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.858536 10 C s 362 -13.344199 13 C s 358 8.531906 13 C s 188 8.087535 7 C s 43 -4.010362 2 C s 365 3.980008 13 C pz 276 -3.329893 10 C px 278 3.296393 10 C pz 101 -2.790209 4 C s 449 -2.678135 16 F s Vector 105 Occ=0.000000D+00 E= 2.496945D-01 MO Center= -1.4D-01, 5.6D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.687072 4 C s 275 -13.855613 10 C s 43 -11.719627 2 C s 189 5.924401 7 C px 188 -4.032542 7 C s 358 -3.878201 13 C s 191 3.767629 7 C pz 277 3.754961 10 C py 103 3.643149 4 C py 102 3.484249 4 C px Vector 106 Occ=0.000000D+00 E= 2.511286D-01 MO Center= 4.9D-02, 7.2D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.079661 2 C s 101 -8.907651 4 C s 188 -8.887764 7 C s 275 8.893429 10 C s 358 -2.831720 13 C s 103 -2.451289 4 C py 97 2.375212 4 C s 278 -2.347495 10 C pz 276 -2.260111 10 C px 45 -2.167846 2 C py Vector 107 Occ=0.000000D+00 E= 2.638853D-01 MO Center= -7.7D-02, -5.1D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.508037 4 C s 188 -9.960858 7 C s 43 -8.836382 2 C s 358 6.321441 13 C s 184 -4.905134 7 C s 275 -4.320473 10 C s 189 3.671122 7 C px 102 3.599322 4 C px 97 -3.161945 4 C s 246 2.368482 9 F s Vector 108 Occ=0.000000D+00 E= 2.710902D-01 MO Center= 4.7D-01, -4.3D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.039755 4 C s 188 -17.828652 7 C s 43 -15.253116 2 C s 275 12.219125 10 C s 362 -8.200815 13 C s 184 6.642489 7 C s 189 4.435090 7 C px 102 4.125184 4 C px 103 3.643224 4 C py 45 3.279761 2 C py Vector 109 Occ=0.000000D+00 E= 2.740088D-01 MO Center= 6.5D-01, 6.3D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.150725 7 C s 101 -15.300655 4 C s 275 -12.073767 10 C s 43 7.142412 2 C s 271 6.745046 10 C s 362 4.657029 13 C s 276 3.102224 10 C px 39 -2.757142 2 C s 304 -2.498224 11 F s 97 -2.390130 4 C s Vector 110 Occ=0.000000D+00 E= 2.800229D-01 MO Center= -6.8D-02, -4.1D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.038551 10 C s 362 -18.456706 13 C s 101 -12.072864 4 C s 188 -5.930359 7 C s 191 -5.375977 7 C pz 365 5.365853 13 C pz 189 -5.028490 7 C px 276 -4.954452 10 C px 277 -4.250887 10 C py 358 3.856402 13 C s Vector 111 Occ=0.000000D+00 E= 2.929221D-01 MO Center= 1.4D-02, 3.6D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.945408 4 C s 188 -20.496357 7 C s 275 -13.468038 10 C s 189 8.560866 7 C px 39 -8.422666 2 C s 102 6.772973 4 C px 468 4.847307 17 H s 271 -4.603711 10 C s 44 4.233465 2 C px 304 3.480291 11 F s Vector 112 Occ=0.000000D+00 E= 3.030765D-01 MO Center= -4.1D-01, -3.1D-01, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.795994 7 C s 275 -17.486101 10 C s 101 -12.820930 4 C s 191 6.102488 7 C pz 278 5.093882 10 C pz 102 -4.391937 4 C px 276 4.190762 10 C px 362 -4.188882 13 C s 190 3.936190 7 C py 97 3.652484 4 C s Vector 113 Occ=0.000000D+00 E= 3.089946D-01 MO Center= 5.4D-02, -3.6D-01, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.680128 7 C s 275 -17.188998 10 C s 101 14.840211 4 C s 43 -8.810467 2 C s 191 6.123564 7 C pz 97 5.879239 4 C s 278 4.461815 10 C pz 184 -4.208639 7 C s 103 3.946826 4 C py 271 3.915400 10 C s Vector 114 Occ=0.000000D+00 E= 3.147325D-01 MO Center= 1.0D-01, -4.3D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.641214 7 C s 275 -9.386454 10 C s 191 3.410313 7 C pz 184 3.392468 7 C s 43 -2.940956 2 C s 190 2.937489 7 C py 189 -2.546865 7 C px 358 -2.399049 13 C s 101 -2.215822 4 C s 246 -2.199194 9 F s Vector 115 Occ=0.000000D+00 E= 3.174675D-01 MO Center= 4.0D-01, 3.9D-01, -4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.085476 10 C s 101 -4.857994 4 C s 276 -3.629687 10 C px 358 2.910286 13 C s 362 -2.864613 13 C s 39 -2.843990 2 C s 184 2.534894 7 C s 102 -2.334917 4 C px 104 -2.251305 4 C pz 72 1.839364 3 F s Vector 116 Occ=0.000000D+00 E= 3.210956D-01 MO Center= 7.7D-01, 3.1D-01, 7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.729630 10 C s 101 -8.142185 4 C s 362 -4.518972 13 C s 276 -3.846665 10 C px 188 3.805773 7 C s 184 -3.384040 7 C s 189 -3.166004 7 C px 391 -2.598271 14 F s 271 2.302423 10 C s 333 -2.204455 12 F s Vector 117 Occ=0.000000D+00 E= 3.274210D-01 MO Center= 5.2D-01, 3.1D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.511349 13 C s 44 -2.878522 2 C px 468 -2.139808 17 H s 275 -2.128466 10 C s 39 2.057654 2 C s 184 2.063558 7 C s 97 -1.904509 4 C s 190 1.689901 7 C py 103 -1.636720 4 C py 363 -1.529182 13 C px Vector 118 Occ=0.000000D+00 E= 3.304474D-01 MO Center= 2.4D-01, -4.3D-01, 7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.871019 4 C s 188 4.769809 7 C s 43 -3.822515 2 C s 275 -3.670222 10 C s 362 -3.625036 13 C s 278 2.923500 10 C pz 102 2.463440 4 C px 39 -1.712902 2 C s 191 1.646666 7 C pz 271 1.594993 10 C s Vector 119 Occ=0.000000D+00 E= 3.348661D-01 MO Center= 4.5D-01, 1.7D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.090631 4 C s 362 -8.439864 13 C s 278 6.525312 10 C pz 102 4.086830 4 C px 189 3.310416 7 C px 43 -3.208117 2 C s 97 3.166476 4 C s 271 -2.602525 10 C s 159 -2.397811 6 F s 190 2.188012 7 C py Vector 120 Occ=0.000000D+00 E= 3.402944D-01 MO Center= -2.0D-01, -2.7D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.524310 13 C s 275 13.405755 10 C s 188 5.955258 7 C s 101 -4.260832 4 C s 278 3.986012 10 C pz 102 -3.626470 4 C px 277 -3.173649 10 C py 365 2.868017 13 C pz 304 -2.333682 11 F s 276 -2.166436 10 C px Vector 121 Occ=0.000000D+00 E= 3.516285D-01 MO Center= -5.5D-01, -5.4D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.507938 2 C s 101 -10.430766 4 C s 275 -4.201420 10 C s 103 -3.528907 4 C py 102 3.451015 4 C px 188 3.353065 7 C s 39 2.642850 2 C s 45 -2.531604 2 C py 104 2.041861 4 C pz 278 1.915182 10 C pz Vector 122 Occ=0.000000D+00 E= 3.545353D-01 MO Center= -2.0D-01, 4.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.481521 13 C s 97 3.313075 4 C s 14 2.564493 1 F s 44 -2.537601 2 C px 468 -2.263839 17 H s 278 -2.215784 10 C pz 104 -2.047502 4 C pz 43 -1.856561 2 C s 102 -1.682443 4 C px 191 1.582790 7 C pz Vector 123 Occ=0.000000D+00 E= 3.558750D-01 MO Center= -3.0D-01, 8.0D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.298807 2 C s 101 -3.478441 4 C s 271 2.981883 10 C s 102 -2.716590 4 C px 72 -2.017621 3 F s 217 1.832660 8 F s 190 1.754481 7 C py 191 -1.676359 7 C pz 449 1.682765 16 F s 275 -1.571651 10 C s Vector 124 Occ=0.000000D+00 E= 3.615083D-01 MO Center= 2.4D-02, -4.1D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.425611 7 C pz 189 4.364858 7 C px 43 3.843257 2 C s 101 -3.099188 4 C s 104 -2.438622 4 C pz 130 2.231568 5 F s 103 -2.050300 4 C py 333 -2.057344 12 F s 276 -1.767323 10 C px 39 -1.640643 2 C s Vector 125 Occ=0.000000D+00 E= 3.672029D-01 MO Center= -1.5D-02, -5.7D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.209642 10 C s 101 6.560807 4 C s 188 -6.300005 7 C s 43 -3.944840 2 C s 102 -3.713124 4 C px 190 -3.730189 7 C py 362 -3.624448 13 C s 278 3.557048 10 C pz 103 2.913050 4 C py 39 2.662956 2 C s Vector 126 Occ=0.000000D+00 E= 3.722989D-01 MO Center= -5.7D-02, 8.1D-02, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.735296 2 C s 101 -10.677043 4 C s 103 -4.962381 4 C py 277 -4.540594 10 C py 39 4.467044 2 C s 97 -4.447981 4 C s 278 -3.847991 10 C pz 364 2.987634 13 C py 275 2.779663 10 C s 189 -2.337329 7 C px Vector 127 Occ=0.000000D+00 E= 3.743584D-01 MO Center= -9.3D-01, 6.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.345389 13 C s 43 -7.914800 2 C s 275 -4.903624 10 C s 468 4.121208 17 H s 97 -3.750702 4 C s 184 2.666489 7 C s 358 -2.596643 13 C s 365 -2.506797 13 C pz 190 2.442376 7 C py 217 -2.245742 8 F s Vector 128 Occ=0.000000D+00 E= 3.838116D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.642042 10 C s 362 -7.268237 13 C s 104 6.012745 4 C pz 276 -5.792870 10 C px 43 -5.436582 2 C s 101 4.612548 4 C s 188 -4.404313 7 C s 184 -4.357062 7 C s 191 -3.918319 7 C pz 271 2.787449 10 C s Vector 129 Occ=0.000000D+00 E= 3.880470D-01 MO Center= 5.9D-02, 2.0D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.057428 2 C s 189 6.298386 7 C px 101 -6.130669 4 C s 362 -5.710217 13 C s 278 4.905570 10 C pz 103 -4.544728 4 C py 104 -4.003271 4 C pz 39 3.954389 2 C s 190 3.042521 7 C py 276 -2.723502 10 C px Vector 130 Occ=0.000000D+00 E= 3.928977D-01 MO Center= -4.9D-01, 4.3D-01, 7.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.278817 4 C s 43 -18.294227 2 C s 275 -8.343550 10 C s 271 4.012555 10 C s 362 -3.871694 13 C s 189 3.841875 7 C px 358 -3.587428 13 C s 420 3.469541 15 F s 102 3.289065 4 C px 39 3.166787 2 C s Vector 131 Occ=0.000000D+00 E= 4.049743D-01 MO Center= 1.2D-01, -4.1D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.540984 7 C s 43 -17.369121 2 C s 362 -11.792774 13 C s 189 -8.511098 7 C px 103 7.192815 4 C py 102 -6.903987 4 C px 101 -6.826544 4 C s 191 5.041669 7 C pz 365 3.535049 13 C pz 45 3.390008 2 C py Vector 132 Occ=0.000000D+00 E= 4.077585D-01 MO Center= 4.7D-02, -2.1D-02, -6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.592757 10 C s 188 21.408843 7 C s 278 12.009452 10 C pz 189 10.864976 7 C px 190 8.511925 7 C py 191 6.154908 7 C pz 101 5.582766 4 C s 103 -5.073396 4 C py 362 -3.621510 13 C s 43 3.473818 2 C s Vector 133 Occ=0.000000D+00 E= 4.141820D-01 MO Center= -1.1D-03, 2.2D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.318329 7 C s 275 -31.901261 10 C s 101 -20.032682 4 C s 43 16.029818 2 C s 362 12.489442 13 C s 191 7.512568 7 C pz 276 4.371883 10 C px 72 -3.751748 3 F s 45 -3.352513 2 C py 277 3.227457 10 C py Vector 134 Occ=0.000000D+00 E= 4.173900D-01 MO Center= 1.7D-01, 1.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.772884 4 C s 188 -37.055400 7 C s 43 -17.603502 2 C s 362 12.049519 13 C s 275 -9.782679 10 C s 189 9.123860 7 C px 102 7.393960 4 C px 278 -6.467335 10 C pz 103 6.344711 4 C py 190 -5.222768 7 C py Vector 135 Occ=0.000000D+00 E= 4.227829D-01 MO Center= 3.3D-01, -4.3D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.895145 7 C s 101 -22.989312 4 C s 275 -10.617598 10 C s 43 9.102456 2 C s 271 6.493952 10 C s 190 5.612547 7 C py 103 -4.749361 4 C py 304 -4.055240 11 F s 184 -3.725003 7 C s 189 -3.437371 7 C px Vector 136 Occ=0.000000D+00 E= 4.294001D-01 MO Center= 3.7D-01, -1.5D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.320870 7 C s 101 -21.025693 4 C s 275 -20.544604 10 C s 276 5.424251 10 C px 43 5.221999 2 C s 278 4.991615 10 C pz 102 -4.576682 4 C px 358 -4.461857 13 C s 449 4.251556 16 F s 97 4.030295 4 C s Vector 137 Occ=0.000000D+00 E= 4.419347D-01 MO Center= 3.0D-01, -1.3D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.719467 10 C s 188 -46.567923 7 C s 362 -31.516436 13 C s 43 18.015794 2 C s 102 10.067201 4 C px 103 -9.013779 4 C py 276 -8.992872 10 C px 189 7.438971 7 C px 365 6.947884 13 C pz 101 5.827413 4 C s Vector 138 Occ=0.000000D+00 E= 4.425830D-01 MO Center= -3.9D-01, -5.8D-01, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.921026 4 C s 188 -28.392934 7 C s 362 -13.983744 13 C s 189 9.035440 7 C px 102 8.479818 4 C px 275 6.934715 10 C s 184 6.469423 7 C s 97 -6.020470 4 C s 278 5.085183 10 C pz 365 3.797999 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524934D-01 MO Center= 2.5D-01, 9.2D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.151532 10 C s 188 -27.649758 7 C s 362 -23.394920 13 C s 43 11.915444 2 C s 101 -10.601145 4 C s 191 -7.677318 7 C pz 276 -6.220123 10 C px 365 5.267575 13 C pz 277 -4.996605 10 C py 103 -4.188896 4 C py Vector 140 Occ=0.000000D+00 E= 4.615149D-01 MO Center= 4.0D-01, -1.8D-02, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 58.739001 10 C s 188 -39.082327 7 C s 43 -16.899002 2 C s 191 -12.344742 7 C pz 101 10.086379 4 C s 189 -10.013766 7 C px 278 -8.686349 10 C pz 276 -8.583742 10 C px 362 -7.023203 13 C s 277 -6.024590 10 C py Vector 141 Occ=0.000000D+00 E= 4.671952D-01 MO Center= -1.5D-03, 2.8D-02, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.455484 10 C s 101 21.424672 4 C s 362 -16.775988 13 C s 188 -14.333547 7 C s 184 -9.871426 7 C s 43 -8.162196 2 C s 102 4.484397 4 C px 276 -4.463846 10 C px 358 4.295801 13 C s 39 4.105174 2 C s Vector 142 Occ=0.000000D+00 E= 4.794972D-01 MO Center= -2.0D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.076898 7 C s 101 -20.458952 4 C s 275 11.169829 10 C s 97 -10.439913 4 C s 184 10.021459 7 C s 102 -6.587246 4 C px 362 -6.470695 13 C s 246 -6.375610 9 F s 189 -5.916356 7 C px 159 4.906647 6 F s Vector 143 Occ=0.000000D+00 E= 4.897266D-01 MO Center= 6.1D-01, -1.8D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.588744 7 C s 362 25.655689 13 C s 101 24.630401 4 C s 275 -21.558831 10 C s 278 -9.936783 10 C pz 43 -8.838297 2 C s 184 -7.831881 7 C s 97 6.736895 4 C s 190 -6.303482 7 C py 217 5.990480 8 F s Vector 144 Occ=0.000000D+00 E= 5.002363D-01 MO Center= -3.8D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.991688 4 C s 43 -34.872107 2 C s 362 -14.664834 13 C s 275 12.435641 10 C s 103 9.773430 4 C py 184 -9.616106 7 C s 39 -8.846049 2 C s 45 6.929473 2 C py 271 -5.073431 10 C s 130 -4.866570 5 F s Vector 145 Occ=0.000000D+00 E= 5.062631D-01 MO Center= -3.6D-01, 3.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.140344 10 C s 101 25.244059 4 C s 188 -22.679631 7 C s 362 -14.936742 13 C s 43 -11.530287 2 C s 97 9.514720 4 C s 333 -6.822242 12 F s 130 -6.396202 5 F s 276 -6.030391 10 C px 277 -4.443231 10 C py Vector 146 Occ=0.000000D+00 E= 5.224409D-01 MO Center= 3.6D-01, -7.2D-02, 6.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 45.517803 7 C s 362 -19.258346 13 C s 271 -15.456088 10 C s 101 -14.044843 4 C s 278 6.718461 10 C pz 217 -6.671910 8 F s 275 6.477647 10 C s 189 -6.317701 7 C px 190 5.880299 7 C py 102 -5.732163 4 C px Vector 147 Occ=0.000000D+00 E= 5.274120D-01 MO Center= 9.1D-02, -8.7D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.022283 4 C s 271 16.464831 10 C s 43 -10.112452 2 C s 184 -9.839318 7 C s 188 -8.200372 7 C s 275 -7.310657 10 C s 39 -6.937968 2 C s 103 5.118176 4 C py 358 -5.071852 13 C s 333 -4.600809 12 F s Vector 148 Occ=0.000000D+00 E= 5.503740D-01 MO Center= -1.1D+00, 2.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.384419 4 C s 43 -32.909747 2 C s 275 -17.296946 10 C s 358 12.717157 13 C s 39 -9.982427 2 C s 103 9.060885 4 C py 188 -6.519590 7 C s 45 6.264961 2 C py 184 6.164536 7 C s 189 5.972117 7 C px Vector 149 Occ=0.000000D+00 E= 5.631973D-01 MO Center= -8.1D-01, 5.8D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.161630 7 C s 358 -10.592040 13 C s 101 8.572186 4 C s 97 7.389797 4 C s 274 6.329262 10 C pz 43 -5.538035 2 C s 39 -4.294236 2 C s 42 3.913078 2 C pz 271 3.400700 10 C s 14 -3.314027 1 F s Vector 150 Occ=0.000000D+00 E= 5.692103D-01 MO Center= -6.5D-01, 4.4D-01, -2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.680255 10 C s 188 -11.695632 7 C s 362 -9.826989 13 C s 358 -9.095596 13 C s 39 4.620800 2 C s 449 4.286198 16 F s 97 4.225876 4 C s 184 -4.128684 7 C s 101 3.592580 4 C s 40 3.341394 2 C px Vector 151 Occ=0.000000D+00 E= 5.894258D-01 MO Center= -1.2D+00, 1.4D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.552664 4 C s 43 -13.097664 2 C s 39 8.281241 2 C s 97 -6.644136 4 C s 358 -4.927666 13 C s 188 -4.445938 7 C s 98 4.012809 4 C px 184 -3.773854 7 C s 102 3.434503 4 C px 14 -3.349494 1 F s Vector 152 Occ=0.000000D+00 E= 6.123053D-01 MO Center= -9.7D-01, 6.3D-01, -7.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.567875 7 C s 184 -15.436323 7 C s 362 -10.306601 13 C s 275 8.156224 10 C s 39 -7.992959 2 C s 43 -6.369856 2 C s 101 -6.168795 4 C s 98 5.809628 4 C px 41 -5.076655 2 C py 72 4.477562 3 F s Vector 153 Occ=0.000000D+00 E= 6.281877D-01 MO Center= 1.2D-01, -3.4D-01, 5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.135373 10 C s 275 14.258618 10 C s 97 -12.935155 4 C s 358 10.000985 13 C s 43 -8.199699 2 C s 184 -5.887574 7 C s 39 -5.427157 2 C s 361 4.797266 13 C pz 273 -4.528009 10 C py 391 -4.329743 14 F s Vector 154 Occ=0.000000D+00 E= 6.316663D-01 MO Center= -5.8D-01, 4.5D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.100705 4 C s 188 -15.581842 7 C s 184 -13.121646 7 C s 275 9.385613 10 C s 271 9.319048 10 C s 101 8.404964 4 C s 93 -4.572232 4 C s 14 -4.340714 1 F s 449 -4.273253 16 F s 362 -3.311568 13 C s Vector 155 Occ=0.000000D+00 E= 6.412872D-01 MO Center= 3.3D-01, -5.4D-01, 1.2D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.107867 13 C s 39 8.113105 2 C s 101 -7.484504 4 C s 275 7.145440 10 C s 354 -5.806935 13 C s 97 5.405692 4 C s 420 -5.270233 15 F s 43 4.170057 2 C s 99 -3.917396 4 C py 449 -3.532810 16 F s Vector 156 Occ=0.000000D+00 E= 6.497202D-01 MO Center= 4.3D-01, 3.8D-02, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.015801 13 C s 97 10.809252 4 C s 101 -10.612979 4 C s 184 -9.259180 7 C s 275 9.125235 10 C s 271 -7.151721 10 C s 274 -6.722038 10 C pz 185 -5.775388 7 C px 362 -5.690570 13 C s 188 5.324156 7 C s Vector 157 Occ=0.000000D+00 E= 6.566066D-01 MO Center= 4.2D-02, -3.5D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.084693 7 C s 188 6.887461 7 C s 275 4.367814 10 C s 189 -4.255688 7 C px 130 -3.776095 5 F s 362 -3.746146 13 C s 72 3.676554 3 F s 358 3.648351 13 C s 246 -3.474135 9 F s 180 -3.420623 7 C s Vector 158 Occ=0.000000D+00 E= 6.718360D-01 MO Center= 2.6D-01, -2.7D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.344001 7 C s 188 -13.533433 7 C s 275 12.847645 10 C s 101 12.267236 4 C s 358 9.723055 13 C s 271 -9.599841 10 C s 39 -8.329344 2 C s 43 -7.781260 2 C s 362 -6.055726 13 C s 246 -5.778592 9 F s Vector 159 Occ=0.000000D+00 E= 6.763762D-01 MO Center= -2.6D-01, 4.4D-01, -5.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.405717 10 C s 39 13.833057 2 C s 97 -9.688197 4 C s 101 -7.889375 4 C s 14 -5.878549 1 F s 275 5.279613 10 C s 159 4.654506 6 F s 267 -4.443358 10 C s 43 4.381674 2 C s 304 -4.227152 11 F s Vector 160 Occ=0.000000D+00 E= 6.878171D-01 MO Center= -2.0D-01, 3.8D-01, -4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.547947 2 C s 275 15.753513 10 C s 101 15.649584 4 C s 358 15.202495 13 C s 184 10.185581 7 C s 362 -8.973022 13 C s 271 -8.780193 10 C s 97 -8.225157 4 C s 43 -7.360466 2 C s 72 -6.633906 3 F s Vector 161 Occ=0.000000D+00 E= 6.972292D-01 MO Center= 2.4D-01, -2.8D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.797613 7 C s 97 21.550373 4 C s 271 21.014646 10 C s 184 -11.516049 7 C s 362 -9.442737 13 C s 358 -8.571465 13 C s 304 -8.508575 11 F s 101 -7.902721 4 C s 333 -7.907927 12 F s 39 -6.759352 2 C s Vector 162 Occ=0.000000D+00 E= 7.119827D-01 MO Center= -1.8D-01, 1.1D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.439953 4 C s 358 -18.200398 13 C s 275 -12.285460 10 C s 43 -11.056472 2 C s 271 9.531591 10 C s 97 6.219199 4 C s 159 -5.769175 6 F s 420 5.529758 15 F s 103 4.815144 4 C py 354 4.304468 13 C s Vector 163 Occ=0.000000D+00 E= 7.296791D-01 MO Center= 2.4D-01, -1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.709585 10 C s 97 15.242252 4 C s 271 -14.935443 10 C s 362 -9.399022 13 C s 39 -7.516177 2 C s 188 -7.246829 7 C s 333 5.933820 12 F s 184 4.324047 7 C s 217 -4.205066 8 F s 130 -4.046206 5 F s Vector 164 Occ=0.000000D+00 E= 7.528717D-01 MO Center= 4.1D-01, -1.5D-01, 6.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.825852 7 C s 275 -20.595172 10 C s 101 -13.179325 4 C s 39 12.785590 2 C s 43 7.738624 2 C s 184 -7.551173 7 C s 271 -5.703831 10 C s 360 5.527141 13 C py 391 5.026520 14 F s 191 4.459047 7 C pz Vector 165 Occ=0.000000D+00 E= 7.681880D-01 MO Center= -2.3D-01, -1.6D-01, 9.2D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.345268 7 C s 39 -16.235960 2 C s 101 15.652666 4 C s 188 -12.668345 7 C s 275 12.429877 10 C s 358 -12.182890 13 C s 43 -7.940935 2 C s 180 -5.426183 7 C s 217 -5.412873 8 F s 362 -4.919429 13 C s Vector 166 Occ=0.000000D+00 E= 7.856891D-01 MO Center= -9.8D-01, 6.0D-01, -5.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.401218 13 C s 275 -11.994226 10 C s 39 -11.459291 2 C s 188 10.962093 7 C s 271 -9.266299 10 C s 184 6.763315 7 C s 14 6.122838 1 F s 97 6.109346 4 C s 362 6.036291 13 C s 101 -5.788283 4 C s Vector 167 Occ=0.000000D+00 E= 7.992125D-01 MO Center= -2.5D-01, 1.6D-01, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.386428 4 C s 271 -22.854991 10 C s 39 -20.260145 2 C s 358 18.858351 13 C s 275 7.120432 10 C s 93 -5.691270 4 C s 267 4.980141 10 C s 99 4.894972 4 C py 185 4.277031 7 C px 333 4.036148 12 F s Vector 168 Occ=0.000000D+00 E= 8.091150D-01 MO Center= 5.7D-01, 1.1D-01, 2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.643385 2 C s 271 5.661034 10 C s 275 5.586724 10 C s 362 -4.580589 13 C s 14 -4.292019 1 F s 35 -3.901222 2 C s 186 -3.851869 7 C py 449 3.371901 16 F s 359 2.911513 13 C px 217 -2.771831 8 F s Vector 169 Occ=0.000000D+00 E= 8.241970D-01 MO Center= -1.1D-01, -4.5D-01, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.433576 7 C s 271 -15.216345 10 C s 97 -11.050362 4 C s 101 -9.629626 4 C s 43 8.666254 2 C s 180 -5.700420 7 C s 187 5.459481 7 C pz 449 4.744678 16 F s 159 4.673166 6 F s 359 4.549019 13 C px Vector 170 Occ=0.000000D+00 E= 8.881123D-01 MO Center= -3.1D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.959148 4 C s 275 -6.175051 10 C s 188 -4.323295 7 C s 185 -3.713531 7 C px 130 -3.683285 5 F s 189 3.353989 7 C px 102 3.028062 4 C px 333 2.961195 12 F s 100 2.851587 4 C pz 273 -2.756207 10 C py Vector 171 Occ=0.000000D+00 E= 9.147998D-01 MO Center= -2.9D-01, 1.3D-01, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.583362 10 C s 97 -10.987634 4 C s 186 -7.675387 7 C py 358 -5.937999 13 C s 100 -5.756694 4 C pz 39 5.710262 2 C s 246 4.899916 9 F s 273 4.707497 10 C py 130 4.484516 5 F s 217 -4.138573 8 F s Vector 172 Occ=0.000000D+00 E= 9.722194D-01 MO Center= -6.7D-01, 3.5D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.148608 2 C s 271 7.431595 10 C s 40 4.748910 2 C px 275 4.696991 10 C s 101 3.897653 4 C s 333 -3.665629 12 F s 98 -3.503419 4 C px 362 -3.433319 13 C s 273 3.117818 10 C py 184 -2.957700 7 C s Vector 173 Occ=0.000000D+00 E= 9.822512D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.810488 10 C s 188 6.439955 7 C s 358 -5.929678 13 C s 271 4.519252 10 C s 362 4.198120 13 C s 100 -3.107335 4 C pz 304 -3.031642 11 F s 187 2.758215 7 C pz 360 2.264387 13 C py 101 -2.226134 4 C s Vector 174 Occ=0.000000D+00 E= 9.968528D-01 MO Center= -7.7D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.575493 10 C s 362 -4.682922 13 C s 101 4.466764 4 C s 188 -4.256072 7 C s 100 3.876271 4 C pz 159 3.676075 6 F s 186 -3.530977 7 C py 97 2.592481 4 C s 99 2.170568 4 C py 420 2.177418 15 F s Vector 175 Occ=0.000000D+00 E= 1.025954D+00 MO Center= -1.6D-01, -3.5D-02, 3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.919675 4 C s 39 8.797246 2 C s 358 -8.248520 13 C s 362 -6.037799 13 C s 275 5.222865 10 C s 271 5.145103 10 C s 188 4.562467 7 C s 184 4.069637 7 C s 99 -3.849595 4 C py 272 -3.833816 10 C px Vector 176 Occ=0.000000D+00 E= 1.028791D+00 MO Center= -1.3D-01, 1.9D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.985081 7 C s 101 -6.217150 4 C s 184 6.075638 7 C s 272 5.328171 10 C px 362 -4.122747 13 C s 185 -3.783546 7 C px 189 -3.212305 7 C px 304 -2.929939 11 F s 42 2.576052 2 C pz 98 -2.571030 4 C px Vector 177 Occ=0.000000D+00 E= 1.059612D+00 MO Center= 3.0D-02, -1.7D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.237074 2 C s 101 -6.249476 4 C s 185 -4.636481 7 C px 360 3.987185 13 C py 186 -3.721854 7 C py 97 -3.543762 4 C s 246 3.491880 9 F s 274 -3.377475 10 C pz 420 -3.367067 15 F s 98 -2.910901 4 C px Vector 178 Occ=0.000000D+00 E= 1.078807D+00 MO Center= -7.9D-01, 3.7D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.882503 4 C s 188 -11.193156 7 C s 184 -7.000276 7 C s 97 5.132850 4 C s 100 4.501362 4 C pz 43 -4.444545 2 C s 39 -4.040317 2 C s 273 3.943388 10 C py 42 -3.281507 2 C pz 362 3.200387 13 C s Vector 179 Occ=0.000000D+00 E= 1.110709D+00 MO Center= -5.4D-01, 1.1D-01, -7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.876830 7 C s 271 -7.930625 10 C s 275 -6.385343 10 C s 188 4.811545 7 C s 358 4.678172 13 C s 359 -3.802856 13 C px 449 -3.751188 16 F s 272 3.658420 10 C px 100 3.263542 4 C pz 97 -3.238567 4 C s Vector 180 Occ=0.000000D+00 E= 1.135323D+00 MO Center= 3.4D-02, 7.0D-02, 5.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.983777 4 C s 275 -8.915775 10 C s 97 8.307832 4 C s 271 -6.877391 10 C s 43 -5.700067 2 C s 39 -5.417711 2 C s 186 -4.655256 7 C py 99 4.181020 4 C py 217 -3.526491 8 F s 41 3.270906 2 C py Vector 181 Occ=0.000000D+00 E= 1.147228D+00 MO Center= -5.3D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.118271 7 C pz 275 -3.442478 10 C s 42 -3.286877 2 C pz 246 2.856503 9 F s 72 -2.780293 3 F s 360 -2.740884 13 C py 362 2.482072 13 C s 43 2.230333 2 C s 449 2.205301 16 F s 39 2.169756 2 C s Vector 182 Occ=0.000000D+00 E= 1.178318D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.698322 7 C s 271 -8.544732 10 C s 358 5.027728 13 C s 184 3.570553 7 C s 272 3.507578 10 C px 14 3.451819 1 F s 361 -3.315411 13 C pz 275 -3.181313 10 C s 42 -2.583315 2 C pz 101 -2.486163 4 C s Vector 183 Occ=0.000000D+00 E= 1.190159D+00 MO Center= -5.1D-01, 3.0D-01, -1.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.898228 4 C s 271 9.456320 10 C s 188 -8.932051 7 C s 184 -6.998588 7 C s 358 -5.455217 13 C s 361 4.190847 13 C pz 43 -4.051885 2 C s 42 -3.819230 2 C pz 275 3.466515 10 C s 97 3.367969 4 C s Vector 184 Occ=0.000000D+00 E= 1.205301D+00 MO Center= -3.3D-01, 1.3D-01, -2.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.365323 7 C s 271 -5.798436 10 C s 188 4.349924 7 C s 97 -4.142226 4 C s 39 3.717903 2 C s 358 3.467965 13 C s 41 -3.133129 2 C py 187 3.075532 7 C pz 43 -2.085698 2 C s 362 -2.094623 13 C s Vector 185 Occ=0.000000D+00 E= 1.218094D+00 MO Center= -6.1D-01, 3.6D-01, -2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.581561 2 C py 271 -4.855428 10 C s 39 -4.521968 2 C s 98 -4.139921 4 C px 184 3.283247 7 C s 99 2.563593 4 C py 10 -2.392344 1 F s 186 2.279556 7 C py 359 2.275464 13 C px 275 2.042186 10 C s Vector 186 Occ=0.000000D+00 E= 1.244303D+00 MO Center= -5.6D-02, -1.3D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.741495 13 C s 271 -6.113748 10 C s 39 5.791303 2 C s 361 -5.180297 13 C pz 274 -4.306710 10 C pz 184 3.942315 7 C s 43 3.840897 2 C s 99 -2.957682 4 C py 101 -2.949321 4 C s 372 -2.600469 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256244D+00 MO Center= 2.8D-01, 9.5D-02, 3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.896787 13 C s 98 3.089614 4 C px 39 3.037607 2 C s 449 -2.856364 16 F s 101 -2.369146 4 C s 275 2.162636 10 C s 271 -2.091950 10 C s 359 -2.093154 13 C px 180 -2.043678 7 C s 185 1.991233 7 C px Vector 188 Occ=0.000000D+00 E= 1.259952D+00 MO Center= -2.9D-02, 8.9D-02, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.544278 4 C s 188 4.568119 7 C s 184 -3.608269 7 C s 39 -3.122302 2 C s 14 3.071170 1 F s 101 -2.997315 4 C s 333 -2.912226 12 F s 273 2.842431 10 C py 391 2.471344 14 F s 42 -2.314006 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265043D+00 MO Center= 1.8D-01, 2.2D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.420613 7 C s 271 -12.857523 10 C s 97 -9.063598 4 C s 101 5.194224 4 C s 267 4.727372 10 C s 180 -3.962082 7 C s 288 3.598400 10 C dyy 43 -3.272887 2 C s 285 3.169516 10 C dxx 290 3.121681 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286323D+00 MO Center= -1.1D-01, -1.6D-01, -5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.559462 7 C s 14 -3.167863 1 F s 43 -3.040833 2 C s 97 -2.885937 4 C s 39 2.738846 2 C s 188 2.642237 7 C s 242 2.269359 9 F s 159 2.249568 6 F s 304 2.223975 11 F s 72 2.122029 3 F s Vector 191 Occ=0.000000D+00 E= 1.295006D+00 MO Center= 5.1D-02, -9.0D-02, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.555977 10 C s 101 4.365236 4 C s 97 -4.113138 4 C s 188 -3.438772 7 C s 362 -3.195535 13 C s 72 -2.688099 3 F s 272 -2.322514 10 C px 159 -2.192050 6 F s 304 2.180342 11 F s 100 -2.133103 4 C pz Vector 192 Occ=0.000000D+00 E= 1.299602D+00 MO Center= 6.3D-01, 1.1D-01, 6.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.952821 10 C s 43 -6.138906 2 C s 101 5.843755 4 C s 362 -5.436621 13 C s 420 3.162454 15 F s 184 -2.459689 7 C s 97 -2.441575 4 C s 188 -2.351247 7 C s 186 -2.327948 7 C py 103 2.283517 4 C py Vector 193 Occ=0.000000D+00 E= 1.310627D+00 MO Center= 1.5D-01, -2.9D-01, 3.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.874122 10 C s 101 2.609942 4 C s 391 2.543303 14 F s 97 2.530100 4 C s 184 -2.488579 7 C s 72 2.158026 3 F s 449 -2.163023 16 F s 98 -1.951697 4 C px 43 -1.869433 2 C s 185 -1.834307 7 C px Vector 194 Occ=0.000000D+00 E= 1.315268D+00 MO Center= 2.6D-01, -6.6D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.288310 10 C s 362 -7.956663 13 C s 43 -4.172960 2 C s 358 3.944356 13 C s 101 3.227061 4 C s 246 -2.954390 9 F s 271 -2.811913 10 C s 184 -2.734172 7 C s 203 2.261176 7 C dzz 185 2.234974 7 C px Vector 195 Occ=0.000000D+00 E= 1.320304D+00 MO Center= -2.5D-01, 4.6D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.712449 10 C s 188 -4.804809 7 C s 358 -4.038400 13 C s 97 -3.796754 4 C s 329 -3.513582 12 F s 43 3.389646 2 C s 362 3.289280 13 C s 274 2.549545 10 C pz 101 -2.529581 4 C s 184 2.305919 7 C s Vector 196 Occ=0.000000D+00 E= 1.323825D+00 MO Center= -1.8D-01, -1.8D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.104116 7 C s 184 -4.064594 7 C s 98 3.915181 4 C px 185 3.628492 7 C px 217 -3.009862 8 F s 39 2.371970 2 C s 68 2.207033 3 F s 271 -2.115450 10 C s 362 -2.020701 13 C s 420 -1.949473 15 F s Vector 197 Occ=0.000000D+00 E= 1.333192D+00 MO Center= 1.9D-01, 1.3D-01, 2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.113389 2 C s 101 -8.750025 4 C s 188 -4.482741 7 C s 39 -4.400463 2 C s 184 4.241548 7 C s 275 2.934796 10 C s 159 2.894155 6 F s 97 -2.779797 4 C s 271 -2.428162 10 C s 103 -2.407681 4 C py Vector 198 Occ=0.000000D+00 E= 1.341451D+00 MO Center= 3.7D-02, 3.1D-02, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.739018 4 C s 184 -9.493122 7 C s 97 8.979584 4 C s 358 5.710367 13 C s 188 5.249056 7 C s 43 4.295591 2 C s 93 -2.682344 4 C s 98 2.446845 4 C px 449 -2.408735 16 F s 39 -2.364048 2 C s Vector 199 Occ=0.000000D+00 E= 1.344017D+00 MO Center= -6.5D-02, 5.1D-02, 3.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.954608 13 C s 188 -7.096060 7 C s 101 6.495964 4 C s 97 6.453889 4 C s 39 -5.675982 2 C s 43 -5.089954 2 C s 271 -4.900160 10 C s 275 -3.708416 10 C s 278 -3.661693 10 C pz 449 -3.459419 16 F s Vector 200 Occ=0.000000D+00 E= 1.350401D+00 MO Center= -6.0D-01, -4.4D-02, -4.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.364041 10 C s 275 -6.248755 10 C s 101 5.709065 4 C s 97 -3.597827 4 C s 43 -2.606794 2 C s 267 -2.407728 10 C s 188 2.096453 7 C s 242 2.101519 9 F s 159 -1.977377 6 F s 288 -1.970693 10 C dyy Vector 201 Occ=0.000000D+00 E= 1.355744D+00 MO Center= 1.5D-01, 6.9D-02, 8.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.648383 7 C s 184 -7.668388 7 C s 275 -6.119140 10 C s 271 5.403834 10 C s 97 3.552289 4 C s 362 -3.441755 13 C s 274 -3.349826 10 C pz 278 2.934279 10 C pz 187 -2.873844 7 C pz 43 -2.781766 2 C s Vector 202 Occ=0.000000D+00 E= 1.360022D+00 MO Center= -1.1D-01, -4.2D-01, 7.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.386058 7 C s 362 -5.457441 13 C s 39 4.054287 2 C s 101 -3.540792 4 C s 213 3.438162 8 F s 217 -3.325920 8 F s 43 2.719424 2 C s 191 2.710810 7 C pz 271 2.709127 10 C s 391 2.237324 14 F s Vector 203 Occ=0.000000D+00 E= 1.364695D+00 MO Center= 5.6D-02, 1.2D-01, 2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.255097 2 C s 101 -11.034819 4 C s 362 -9.712201 13 C s 275 9.604615 10 C s 103 -4.616927 4 C py 278 3.337934 10 C pz 45 -2.830430 2 C py 391 2.748166 14 F s 387 -2.698419 14 F s 188 -2.641707 7 C s Vector 204 Occ=0.000000D+00 E= 1.372940D+00 MO Center= -9.8D-02, 1.2D-01, -9.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.805654 4 C s 275 11.540149 10 C s 188 -10.714499 7 C s 362 -7.561999 13 C s 43 -7.137122 2 C s 97 -4.788383 4 C s 184 3.968686 7 C s 271 -3.968640 10 C s 39 -2.749728 2 C s 126 -2.763401 5 F s Vector 205 Occ=0.000000D+00 E= 1.379459D+00 MO Center= 4.4D-01, -3.8D-02, 4.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.172689 10 C s 101 -10.511428 4 C s 189 -5.111778 7 C px 188 -4.264005 7 C s 271 -3.457986 10 C s 191 -3.428444 7 C pz 97 3.401639 4 C s 278 -3.003506 10 C pz 102 -2.856819 4 C px 276 -2.799221 10 C px Vector 206 Occ=0.000000D+00 E= 1.384281D+00 MO Center= 4.5D-01, -2.4D-01, 4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.316533 10 C s 43 5.725823 2 C s 362 -5.728452 13 C s 188 -5.534330 7 C s 358 -3.741789 13 C s 300 3.331171 11 F s 101 -2.790185 4 C s 387 2.293232 14 F s 272 -2.231325 10 C px 42 2.015908 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387568D+00 MO Center= 7.4D-02, 2.9D-01, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.598016 4 C s 188 -4.798952 7 C s 362 -4.115134 13 C s 184 4.022859 7 C s 358 3.528177 13 C s 97 2.772268 4 C s 43 -2.751608 2 C s 189 2.596899 7 C px 126 2.223368 5 F s 242 -2.209311 9 F s Vector 208 Occ=0.000000D+00 E= 1.391859D+00 MO Center= -4.0D-02, 3.9D-01, -4.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.982695 7 C s 275 -15.437918 10 C s 101 -8.163288 4 C s 362 6.472675 13 C s 39 -5.436959 2 C s 97 3.964496 4 C s 102 -3.783044 4 C px 43 -3.383403 2 C s 300 -3.150339 11 F s 277 2.226951 10 C py Vector 209 Occ=0.000000D+00 E= 1.395582D+00 MO Center= -3.1D-03, -2.3D-01, 9.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.556963 7 C s 101 -10.216527 4 C s 184 6.809480 7 C s 358 -6.546147 13 C s 275 -6.053614 10 C s 274 3.617475 10 C pz 102 -3.067795 4 C px 271 2.596427 10 C s 278 2.580261 10 C pz 445 2.497770 16 F s Vector 210 Occ=0.000000D+00 E= 1.409461D+00 MO Center= 1.4D-02, 2.7D-01, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.603695 4 C s 275 -15.600520 10 C s 189 5.783081 7 C px 362 5.580097 13 C s 271 5.234370 10 C s 43 -5.111631 2 C s 184 -5.073247 7 C s 358 -4.755652 13 C s 102 3.699146 4 C px 191 3.635466 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413630D+00 MO Center= -4.3D-01, 8.5D-01, 1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.628825 10 C s 39 6.375858 2 C s 362 -6.143179 13 C s 101 -4.149341 4 C s 188 3.856059 7 C s 416 -3.571941 15 F s 43 -3.453911 2 C s 10 -3.195333 1 F s 14 3.096139 1 F s 97 -2.264002 4 C s Vector 212 Occ=0.000000D+00 E= 1.420747D+00 MO Center= 7.9D-01, -2.6D-01, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.739231 7 C s 275 -18.907756 10 C s 362 5.486681 13 C s 191 3.800075 7 C pz 101 -3.605920 4 C s 278 2.645335 10 C pz 276 2.590030 10 C px 277 2.584397 10 C py 97 -2.404136 4 C s 213 1.985336 8 F s Vector 213 Occ=0.000000D+00 E= 1.426883D+00 MO Center= -6.4D-02, -3.6D-01, 6.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.427952 13 C s 271 5.148325 10 C s 43 -5.073975 2 C s 278 -5.051623 10 C pz 275 -5.022167 10 C s 358 -4.784772 13 C s 101 3.839860 4 C s 97 -3.640002 4 C s 242 -2.900783 9 F s 103 2.753799 4 C py Vector 214 Occ=0.000000D+00 E= 1.429903D+00 MO Center= -3.6D-01, 4.7D-02, -9.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.401305 7 C s 275 -21.182023 10 C s 101 -18.150288 4 C s 102 -4.562239 4 C px 191 4.193503 7 C pz 246 -3.709662 9 F s 190 3.632330 7 C py 278 3.359461 10 C pz 276 3.081014 10 C px 43 2.702721 2 C s Vector 215 Occ=0.000000D+00 E= 1.436731D+00 MO Center= 3.6D-01, -2.4D-01, 1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.065461 7 C s 101 -16.184718 4 C s 275 -5.716598 10 C s 358 -5.719498 13 C s 43 5.589961 2 C s 97 5.417654 4 C s 271 -3.814177 10 C s 362 -3.207197 13 C s 361 -3.062769 13 C pz 416 2.346720 15 F s Vector 216 Occ=0.000000D+00 E= 1.442194D+00 MO Center= -5.6D-01, 1.9D-01, 2.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.844714 7 C s 43 -9.121932 2 C s 184 -5.812697 7 C s 39 -4.777599 2 C s 103 4.019161 4 C py 189 -3.574261 7 C px 360 -3.196578 13 C py 99 -3.039368 4 C py 102 -2.843403 4 C px 387 -2.607071 14 F s Vector 217 Occ=0.000000D+00 E= 1.459713D+00 MO Center= -1.2D-01, 1.7D-01, 8.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.156150 2 C s 101 -5.483385 4 C s 271 4.679461 10 C s 362 3.951675 13 C s 188 3.801048 7 C s 72 -2.986030 3 F s 387 2.738291 14 F s 97 -2.638868 4 C s 333 -2.489083 12 F s 449 -2.367063 16 F s Vector 218 Occ=0.000000D+00 E= 1.465040D+00 MO Center= 1.5D-01, 4.7D-01, -3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.618633 7 C s 362 -10.532615 13 C s 275 7.470146 10 C s 271 -6.174052 10 C s 43 -5.261849 2 C s 278 3.491583 10 C pz 97 -2.979847 4 C s 365 2.440956 13 C pz 101 -2.322022 4 C s 449 2.126740 16 F s Vector 219 Occ=0.000000D+00 E= 1.466352D+00 MO Center= 7.0D-02, -1.2D-01, 3.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.669745 4 C s 188 -6.893404 7 C s 39 -5.463139 2 C s 43 -4.820335 2 C s 97 4.379525 4 C s 271 -4.288928 10 C s 362 -4.285876 13 C s 130 -3.782021 5 F s 126 3.742520 5 F s 189 3.661962 7 C px Vector 220 Occ=0.000000D+00 E= 1.481894D+00 MO Center= -3.4D-01, 3.3D-01, 6.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.134566 10 C s 362 -7.621609 13 C s 101 7.283321 4 C s 184 -6.836179 7 C s 358 4.556287 13 C s 130 -4.349906 5 F s 97 4.053730 4 C s 333 -3.544519 12 F s 159 -3.499553 6 F s 329 3.170747 12 F s Vector 221 Occ=0.000000D+00 E= 1.486350D+00 MO Center= -1.6D-02, -2.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.042889 4 C s 271 -4.234858 10 C s 358 3.873692 13 C s 246 -3.171922 9 F s 275 -3.073905 10 C s 362 -3.083969 13 C s 387 -3.063577 14 F s 188 2.814523 7 C s 274 -2.700972 10 C pz 189 2.667731 7 C px Vector 222 Occ=0.000000D+00 E= 1.496384D+00 MO Center= -5.1D-01, 1.1D-01, -2.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.487334 2 C s 275 -7.173728 10 C s 39 5.046193 2 C s 97 4.707367 4 C s 271 -3.725854 10 C s 362 3.380091 13 C s 68 3.180130 3 F s 72 -3.108018 3 F s 467 -2.860515 17 H s 188 -2.639128 7 C s Vector 223 Occ=0.000000D+00 E= 1.501515D+00 MO Center= 1.2D-01, 2.1D-02, -2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.064890 10 C s 101 -14.410012 4 C s 362 -10.844894 13 C s 39 7.838165 2 C s 43 5.624431 2 C s 304 -5.161970 11 F s 185 5.059076 7 C px 276 -4.525134 10 C px 333 -4.088479 12 F s 184 -3.470046 7 C s Vector 224 Occ=0.000000D+00 E= 1.510010D+00 MO Center= 3.2D-01, -2.0D-01, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.957042 13 C s 275 -7.018049 10 C s 188 6.198273 7 C s 391 -4.234879 14 F s 354 -3.716109 13 C s 420 -3.703846 15 F s 359 3.539316 13 C px 184 3.509457 7 C s 39 3.407675 2 C s 372 -3.115963 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516640D+00 MO Center= -7.1D-01, -1.9D-01, -4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.729177 4 C s 43 -10.749645 2 C s 358 7.935991 13 C s 39 6.293376 2 C s 362 -4.514362 13 C s 130 -4.167382 5 F s 217 -3.967785 8 F s 72 -3.233018 3 F s 103 3.062583 4 C py 449 -3.038977 16 F s Vector 226 Occ=0.000000D+00 E= 1.539148D+00 MO Center= 2.1D-01, -8.4D-02, 2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.976158 10 C s 101 -8.208260 4 C s 362 -7.641062 13 C s 271 7.116812 10 C s 97 -5.082548 4 C s 188 -4.329733 7 C s 189 -3.721205 7 C px 391 -3.397568 14 F s 185 -3.223288 7 C px 387 3.034266 14 F s Vector 227 Occ=0.000000D+00 E= 1.542427D+00 MO Center= -1.7D-01, 2.6D-01, -6.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.460643 4 C s 275 17.309462 10 C s 188 -15.914015 7 C s 43 -14.975790 2 C s 362 -9.920407 13 C s 184 6.745752 7 C s 97 -6.477749 4 C s 358 -6.429658 13 C s 333 -5.652215 12 F s 130 -5.615899 5 F s Vector 228 Occ=0.000000D+00 E= 1.545831D+00 MO Center= -3.2D-01, 1.4D-01, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.291751 10 C s 188 -10.541100 7 C s 358 9.350965 13 C s 271 -8.450250 10 C s 39 -6.628332 2 C s 184 5.828252 7 C s 362 -5.712918 13 C s 97 4.571364 4 C s 273 3.092394 10 C py 191 -3.028685 7 C pz Vector 229 Occ=0.000000D+00 E= 1.558138D+00 MO Center= 4.0D-01, -5.7D-02, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.745600 7 C s 362 -5.846895 13 C s 271 -4.733041 10 C s 184 -4.481503 7 C s 275 4.060223 10 C s 43 -3.985646 2 C s 97 -3.495243 4 C s 217 -2.614727 8 F s 290 2.474534 10 C dzz 40 2.239092 2 C px Vector 230 Occ=0.000000D+00 E= 1.582146D+00 MO Center= -6.3D-01, 3.5D-01, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.625838 2 C s 101 -11.586273 4 C s 43 9.728507 2 C s 358 -6.627526 13 C s 97 4.953936 4 C s 35 -4.318005 2 C s 271 -3.689210 10 C s 14 -3.567976 1 F s 58 -3.543766 2 C dzz 449 3.506863 16 F s Vector 231 Occ=0.000000D+00 E= 1.582444D+00 MO Center= -2.6D-01, -2.4D-01, -2.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.270631 4 C s 43 -9.435647 2 C s 358 -9.137663 13 C s 271 -6.315675 10 C s 275 -5.504943 10 C s 97 5.141514 4 C s 188 -4.215890 7 C s 184 3.939839 7 C s 333 3.783457 12 F s 103 3.494887 4 C py Vector 232 Occ=0.000000D+00 E= 1.590663D+00 MO Center= 5.2D-01, -2.8D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.384089 7 C s 101 -10.562522 4 C s 362 -9.749902 13 C s 275 8.166570 10 C s 184 6.261842 7 C s 217 -6.165340 8 F s 246 -5.686667 9 F s 333 -5.634478 12 F s 271 5.602509 10 C s 358 4.677598 13 C s Vector 233 Occ=0.000000D+00 E= 1.609093D+00 MO Center= 3.2D-02, -1.6D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.503112 10 C s 97 -9.394851 4 C s 43 -5.598265 2 C s 184 -5.541789 7 C s 358 4.948119 13 C s 275 -4.467152 10 C s 333 -3.703825 12 F s 101 3.600368 4 C s 188 3.611380 7 C s 362 3.609117 13 C s Vector 234 Occ=0.000000D+00 E= 1.616550D+00 MO Center= -2.4D-01, 8.3D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.703310 4 C s 271 -13.682476 10 C s 275 -11.590264 10 C s 358 -10.236006 13 C s 101 8.917589 4 C s 188 4.651120 7 C s 43 -4.473628 2 C s 333 4.408132 12 F s 130 -4.139313 5 F s 93 -4.091499 4 C s Vector 235 Occ=0.000000D+00 E= 1.623736D+00 MO Center= 8.5D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.780682 7 C s 101 10.414582 4 C s 39 -8.430621 2 C s 180 -7.624884 7 C s 43 -7.393917 2 C s 198 -5.968217 7 C dxx 246 -5.967997 9 F s 97 -5.807166 4 C s 358 -5.729361 13 C s 275 5.567975 10 C s Vector 236 Occ=0.000000D+00 E= 1.646265D+00 MO Center= 4.8D-01, 9.1D-02, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.495650 13 C s 271 -11.847427 10 C s 97 11.524339 4 C s 101 8.578317 4 C s 43 -6.595605 2 C s 275 -5.975837 10 C s 39 5.843571 2 C s 354 -4.857479 13 C s 362 4.489112 13 C s 130 -3.956158 5 F s Vector 237 Occ=0.000000D+00 E= 1.663971D+00 MO Center= 4.6D-01, 9.4D-02, 7.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.562385 7 C s 188 14.354409 7 C s 101 -10.961254 4 C s 358 -7.938230 13 C s 275 -7.586947 10 C s 97 -6.601581 4 C s 180 -5.157767 7 C s 39 -4.711234 2 C s 43 4.640145 2 C s 203 -4.166777 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.666825D+00 MO Center= -1.8D-02, -3.3D-01, -4.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.296212 7 C s 275 -9.212429 10 C s 358 -8.424666 13 C s 271 -6.795387 10 C s 39 -6.747943 2 C s 188 6.332053 7 C s 97 -5.640275 4 C s 362 5.315116 13 C s 180 -3.928684 7 C s 99 3.758021 4 C py Vector 239 Occ=0.000000D+00 E= 1.694822D+00 MO Center= 7.9D-03, -1.4D-01, 8.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.497694 10 C s 97 21.141736 4 C s 358 -19.743735 13 C s 39 -10.700059 2 C s 101 9.129357 4 C s 267 -6.533303 10 C s 275 6.507313 10 C s 159 -5.433636 6 F s 43 -5.314785 2 C s 93 -5.190246 4 C s Vector 240 Occ=0.000000D+00 E= 1.709784D+00 MO Center= -2.1D-01, 2.8D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.531820 2 C s 97 -11.439897 4 C s 358 -11.481673 13 C s 184 -5.699756 7 C s 43 5.643641 2 C s 271 5.197351 10 C s 35 -4.876147 2 C s 272 -4.807894 10 C px 40 4.779974 2 C px 186 -4.713235 7 C py Vector 241 Occ=0.000000D+00 E= 1.750124D+00 MO Center= -1.6D-01, 4.1D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.747505 4 C s 39 19.162989 2 C s 271 13.442064 10 C s 101 8.807470 4 C s 358 -8.143013 13 C s 275 -7.829725 10 C s 35 -6.065860 2 C s 93 5.163229 4 C s 53 -4.571123 2 C dxx 329 -3.778734 12 F s Vector 242 Occ=0.000000D+00 E= 1.772213D+00 MO Center= 5.2D-02, -1.6D-01, -7.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.816312 7 C s 271 -14.939080 10 C s 358 11.508715 13 C s 188 -10.429962 7 C s 97 -10.072400 4 C s 180 -5.567624 7 C s 275 5.529142 10 C s 267 3.959757 10 C s 198 -3.915231 7 C dxx 203 -3.663468 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.794339D+00 MO Center= -1.5D-01, -7.6D-03, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.653558 10 C s 275 3.387454 10 C s 242 3.342994 9 F s 304 -2.907838 11 F s 126 -2.816049 5 F s 100 2.776234 4 C pz 213 -2.752142 8 F s 387 -2.757670 14 F s 186 -2.316445 7 C py 329 2.288209 12 F s Vector 244 Occ=0.000000D+00 E= 1.830554D+00 MO Center= -3.0D-01, 2.9D-01, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.273970 2 C s 271 7.071868 10 C s 97 5.572741 4 C s 184 4.395326 7 C s 445 -3.113031 16 F s 242 -2.910491 9 F s 10 -2.711445 1 F s 187 -2.625518 7 C pz 126 -2.574887 5 F s 213 -2.370450 8 F s Vector 245 Occ=0.000000D+00 E= 1.958261D+00 MO Center= 1.7D-02, -1.9D-01, 3.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.953765 7 C s 275 -4.643373 10 C s 97 -4.098572 4 C s 39 3.042471 2 C s 101 -2.992131 4 C s 358 -2.344701 13 C s 449 1.450902 16 F s 271 1.089779 10 C s 276 1.069619 10 C px 445 -0.954041 16 F s Vector 246 Occ=0.000000D+00 E= 1.975474D+00 MO Center= 6.1D-01, -5.2D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.553166 4 C s 39 -4.184476 2 C s 184 -3.274850 7 C s 275 2.339900 10 C s 271 1.867096 10 C s 362 -1.837087 13 C s 188 1.550378 7 C s 43 -1.362323 2 C s 185 1.321092 7 C px 93 -1.142144 4 C s Vector 247 Occ=0.000000D+00 E= 1.991598D+00 MO Center= 2.9D-01, 1.4D-02, -3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.950172 2 C s 97 -3.229392 4 C s 188 -2.203250 7 C s 43 1.951331 2 C s 358 1.842971 13 C s 189 1.471701 7 C px 40 1.375127 2 C px 35 -1.211568 2 C s 246 1.122926 9 F s 14 -1.062908 1 F s Vector 248 Occ=0.000000D+00 E= 2.002231D+00 MO Center= 2.5D-02, 5.2D-02, 3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.247307 2 C s 188 -2.617366 7 C s 184 -2.300978 7 C s 271 2.119549 10 C s 358 -2.090747 13 C s 97 -1.669687 4 C s 14 -1.583056 1 F s 100 1.506983 4 C pz 273 -1.501682 10 C py 101 1.429471 4 C s Vector 249 Occ=0.000000D+00 E= 2.010592D+00 MO Center= 3.7D-02, -7.6D-02, 5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.142566 10 C s 101 3.639538 4 C s 188 -3.423545 7 C s 97 -2.750533 4 C s 43 -2.097865 2 C s 39 1.569743 2 C s 126 1.447177 5 F s 100 -1.196328 4 C pz 362 -1.065469 13 C s 445 1.029671 16 F s Vector 250 Occ=0.000000D+00 E= 2.029138D+00 MO Center= -3.8D-01, -8.7D-02, -6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.523191 4 C s 39 -3.950457 2 C s 187 -2.283584 7 C pz 188 -2.242686 7 C s 101 1.378091 4 C s 274 -1.352611 10 C pz 93 -1.322439 4 C s 272 -1.319284 10 C px 184 -1.299788 7 C s 242 -1.155996 9 F s Vector 251 Occ=0.000000D+00 E= 2.037263D+00 MO Center= 5.8D-01, -1.0D-01, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.447306 4 C s 39 -3.027148 2 C s 184 -2.867649 7 C s 188 -2.589470 7 C s 358 -2.529023 13 C s 43 -2.451509 2 C s 97 2.449324 4 C s 360 1.737041 13 C py 391 1.538816 14 F s 449 -1.513770 16 F s Vector 252 Occ=0.000000D+00 E= 2.044087D+00 MO Center= 8.3D-01, -2.6D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.733363 2 C s 184 -2.501600 7 C s 275 -2.241524 10 C s 362 2.200165 13 C s 272 2.031716 10 C px 300 -1.956959 11 F s 329 -1.920418 12 F s 97 1.757488 4 C s 359 -1.701077 13 C px 358 1.566559 13 C s Vector 253 Occ=0.000000D+00 E= 2.054074D+00 MO Center= -2.5D-02, 7.6D-02, -2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.961997 7 C s 362 -4.145763 13 C s 275 3.027553 10 C s 43 -2.961907 2 C s 39 2.682289 2 C s 184 2.050227 7 C s 333 -1.816250 12 F s 271 1.791035 10 C s 358 1.784925 13 C s 217 -1.660741 8 F s Vector 254 Occ=0.000000D+00 E= 2.064605D+00 MO Center= 8.5D-02, -2.2D-01, -5.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.439291 10 C s 97 4.346421 4 C s 101 3.355090 4 C s 271 -2.893889 10 C s 188 2.259129 7 C s 358 1.867209 13 C s 43 -1.828227 2 C s 39 -1.734239 2 C s 191 1.415144 7 C pz 93 -1.321728 4 C s Vector 255 Occ=0.000000D+00 E= 2.072989D+00 MO Center= -2.8D-01, -3.2D-01, -5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.684568 13 C s 101 4.189891 4 C s 362 -3.855791 13 C s 39 3.418578 2 C s 97 -2.778752 4 C s 274 -2.549138 10 C pz 184 -2.339680 7 C s 271 -1.644460 10 C s 275 1.589544 10 C s 189 1.440273 7 C px Vector 256 Occ=0.000000D+00 E= 2.086264D+00 MO Center= 1.7D-01, 4.9D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.229758 2 C s 188 -4.079485 7 C s 97 -3.120184 4 C s 101 -2.803248 4 C s 184 -2.570670 7 C s 271 2.508242 10 C s 14 -2.392373 1 F s 358 -2.221757 13 C s 217 1.515018 8 F s 103 -1.459586 4 C py Vector 257 Occ=0.000000D+00 E= 2.090319D+00 MO Center= 4.2D-01, -4.2D-01, 5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.896828 2 C s 188 -5.605612 7 C s 184 -4.096445 7 C s 358 3.984388 13 C s 101 2.968921 4 C s 97 2.346459 4 C s 35 -1.870895 2 C s 362 1.629416 13 C s 53 -1.370446 2 C dxx 275 1.351050 10 C s Vector 258 Occ=0.000000D+00 E= 2.101607D+00 MO Center= 2.5D-01, 1.5D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.650855 10 C s 97 4.066569 4 C s 358 2.322284 13 C s 101 -2.232167 4 C s 271 -2.067068 10 C s 189 -2.034419 7 C px 362 -1.856517 13 C s 213 -1.841854 8 F s 185 1.667494 7 C px 304 -1.480282 11 F s Vector 259 Occ=0.000000D+00 E= 2.113155D+00 MO Center= -3.9D-01, -8.8D-02, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.121391 7 C s 101 -6.900297 4 C s 271 -5.879959 10 C s 184 -3.762571 7 C s 39 3.443433 2 C s 275 -3.400225 10 C s 99 -2.230234 4 C py 98 1.860513 4 C px 102 -1.866657 4 C px 213 1.603438 8 F s Vector 260 Occ=0.000000D+00 E= 2.116277D+00 MO Center= 9.2D-02, -1.7D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.472469 2 C s 97 4.280805 4 C s 184 -3.435533 7 C s 271 -3.124018 10 C s 188 -2.513205 7 C s 101 1.715688 4 C s 130 -1.675868 5 F s 35 -1.574622 2 C s 185 1.324404 7 C px 53 -1.146702 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135416D+00 MO Center= -6.1D-01, -9.3D-03, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.430325 4 C s 275 3.620466 10 C s 184 -2.991994 7 C s 271 2.328794 10 C s 188 -1.942867 7 C s 93 -1.797084 4 C s 100 1.522176 4 C pz 126 -1.453908 5 F s 358 -1.450767 13 C s 300 -1.409071 11 F s Vector 262 Occ=0.000000D+00 E= 2.147364D+00 MO Center= 4.0D-01, 3.0D-01, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.670432 13 C s 184 -7.005172 7 C s 274 -2.689541 10 C pz 275 -2.585351 10 C s 354 -2.526897 13 C s 362 2.485685 13 C s 185 -2.343291 7 C px 97 -2.127566 4 C s 39 -1.940378 2 C s 217 1.882110 8 F s Vector 263 Occ=0.000000D+00 E= 2.181384D+00 MO Center= -6.4D-01, 3.5D-01, -6.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.855065 7 C s 271 -5.799679 10 C s 358 3.854007 13 C s 97 -3.828295 4 C s 188 3.285819 7 C s 246 -1.712596 9 F s 329 1.668262 12 F s 98 -1.552762 4 C px 361 -1.530220 13 C pz 274 -1.333495 10 C pz Vector 264 Occ=0.000000D+00 E= 2.203177D+00 MO Center= 3.7D-01, 3.6D-02, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.321191 10 C s 97 -5.231828 4 C s 39 5.019075 2 C s 333 -3.049568 12 F s 186 -2.999082 7 C py 267 -2.753062 10 C s 273 2.393171 10 C py 275 2.179683 10 C s 358 -2.168763 13 C s 329 -1.958055 12 F s Vector 265 Occ=0.000000D+00 E= 2.220927D+00 MO Center= -6.7D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.285461 4 C s 39 -4.649395 2 C s 188 4.131805 7 C s 362 -3.145419 13 C s 43 -3.016442 2 C s 101 2.909002 4 C s 93 -2.118496 4 C s 130 -1.881950 5 F s 217 -1.858309 8 F s 35 1.754785 2 C s Vector 266 Occ=0.000000D+00 E= 2.236919D+00 MO Center= -2.8D-01, 5.7D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.914995 10 C s 184 -4.163465 7 C s 39 -3.424239 2 C s 101 2.312744 4 C s 275 2.262556 10 C s 304 -2.247612 11 F s 188 -1.660016 7 C s 42 -1.582126 2 C pz 97 1.530122 4 C s 267 -1.480401 10 C s Vector 267 Occ=0.000000D+00 E= 2.280797D+00 MO Center= 3.4D-02, -3.7D-01, 6.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.152951 7 C s 358 -7.127842 13 C s 101 4.540851 4 C s 97 -3.547783 4 C s 180 -3.297427 7 C s 213 -2.532374 8 F s 217 -2.349101 8 F s 186 -2.136869 7 C py 198 -2.123481 7 C dxx 203 -2.084586 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291603D+00 MO Center= 1.4D-01, -2.8D-01, 3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.757986 10 C s 184 -9.038802 7 C s 275 -4.367704 10 C s 187 -3.481340 7 C pz 358 -3.382052 13 C s 188 3.282294 7 C s 267 -2.856574 10 C s 43 -2.823659 2 C s 97 -2.385710 4 C s 272 -2.296826 10 C px Vector 269 Occ=0.000000D+00 E= 2.318059D+00 MO Center= 2.4D-01, 6.8D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.376343 10 C s 275 4.435133 10 C s 184 3.986965 7 C s 358 3.423733 13 C s 242 -2.844756 9 F s 39 -2.642501 2 C s 187 -2.057773 7 C pz 362 -2.022919 13 C s 246 -1.972602 9 F s 97 1.824001 4 C s Vector 270 Occ=0.000000D+00 E= 2.329089D+00 MO Center= -1.8D-01, -5.4D-04, -4.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.437712 13 C s 184 4.182638 7 C s 39 -3.514515 2 C s 272 2.739083 10 C px 100 2.553174 4 C pz 304 -2.195894 11 F s 273 -1.712269 10 C py 159 1.688979 6 F s 300 -1.667430 11 F s 186 1.549558 7 C py Vector 271 Occ=0.000000D+00 E= 2.339640D+00 MO Center= 4.2D-02, 2.4D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.798578 4 C s 184 -12.386090 7 C s 188 7.264975 7 C s 275 -4.962729 10 C s 101 -4.066227 4 C s 93 -3.228461 4 C s 180 2.965387 7 C s 271 2.478253 10 C s 39 2.127737 2 C s 186 -2.112148 7 C py Vector 272 Occ=0.000000D+00 E= 2.388131D+00 MO Center= 1.5D-01, -4.2D-01, 5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.958965 10 C s 184 4.592677 7 C s 97 -3.360273 4 C s 101 -2.737583 4 C s 358 -2.616376 13 C s 267 -2.194797 10 C s 100 -2.181955 4 C pz 43 1.870988 2 C s 359 1.834107 13 C px 188 1.724705 7 C s Vector 273 Occ=0.000000D+00 E= 2.412343D+00 MO Center= 2.3D-01, 1.9D-01, 5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.247850 7 C s 97 1.871928 4 C s 275 -1.703072 10 C s 101 -1.612506 4 C s 184 -0.939571 7 C s 329 -0.920432 12 F s 271 0.892303 10 C s 360 0.847981 13 C py 391 0.775589 14 F s 41 -0.771567 2 C py Vector 274 Occ=0.000000D+00 E= 2.426350D+00 MO Center= 7.0D-02, 2.4D-02, 4.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.354586 10 C s 358 -4.932730 13 C s 184 -3.989700 7 C s 272 -1.991108 10 C px 361 1.991088 13 C pz 186 -1.771714 7 C py 275 -1.705127 10 C s 329 -1.135272 12 F s 391 1.063735 14 F s 387 0.977873 14 F s Vector 275 Occ=0.000000D+00 E= 2.444665D+00 MO Center= -3.6D-01, -2.1D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.439903 4 C s 184 3.689036 7 C s 271 2.948325 10 C s 159 -1.838701 6 F s 43 -1.653233 2 C s 275 1.604475 10 C s 213 -1.485543 8 F s 100 -1.400797 4 C pz 155 -1.372980 6 F s 101 1.297250 4 C s Vector 276 Occ=0.000000D+00 E= 2.460267D+00 MO Center= -8.0D-01, 4.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.985823 10 C s 97 -2.741237 4 C s 188 2.153872 7 C s 184 -2.062850 7 C s 187 -1.897322 7 C pz 39 -1.627919 2 C s 185 -1.434036 7 C px 273 -1.406050 10 C py 267 -1.315824 10 C s 101 -1.105273 4 C s Vector 277 Occ=0.000000D+00 E= 2.501883D+00 MO Center= 8.0D-02, 2.6D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.059089 7 C s 39 -3.307656 2 C s 186 1.827013 7 C py 362 1.832368 13 C s 358 -1.558996 13 C s 271 1.500493 10 C s 274 1.428802 10 C pz 101 -1.211576 4 C s 272 1.162424 10 C px 189 -1.094606 7 C px Vector 278 Occ=0.000000D+00 E= 2.526834D+00 MO Center= -1.5D-03, -1.7D-01, 7.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.095481 10 C s 188 2.897587 7 C s 97 2.180715 4 C s 358 2.133240 13 C s 98 2.083265 4 C px 100 -2.039255 4 C pz 43 -1.995856 2 C s 362 -1.836021 13 C s 304 -1.755596 11 F s 39 -1.687690 2 C s Vector 279 Occ=0.000000D+00 E= 2.539920D+00 MO Center= -3.2D-01, 3.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.046867 7 C s 100 2.947308 4 C pz 273 -2.632773 10 C py 126 -2.397575 5 F s 42 2.374937 2 C pz 14 -2.110380 1 F s 358 -2.014791 13 C s 333 2.001384 12 F s 159 1.762217 6 F s 10 -1.660563 1 F s Vector 280 Occ=0.000000D+00 E= 2.555568D+00 MO Center= -4.3D-01, 4.2D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.508358 4 C s 184 5.521754 7 C s 358 -4.412336 13 C s 43 -3.969257 2 C s 275 3.669868 10 C s 362 -3.602117 13 C s 271 2.817809 10 C s 217 -2.535473 8 F s 97 2.098345 4 C s 159 -1.995547 6 F s Vector 281 Occ=0.000000D+00 E= 2.571962D+00 MO Center= -1.8D-01, 4.0D-01, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.054047 10 C s 97 2.453905 4 C s 362 -2.153825 13 C s 273 1.685132 10 C py 14 -1.493787 1 F s 358 1.497348 13 C s 42 1.423639 2 C pz 246 -1.320195 9 F s 43 -1.303691 2 C s 101 1.306282 4 C s Vector 282 Occ=0.000000D+00 E= 2.585692D+00 MO Center= 5.2D-01, -1.9D-01, 8.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.471223 7 C s 97 -5.585688 4 C s 271 3.950983 10 C s 360 3.287463 13 C py 387 2.808097 14 F s 272 -2.456915 10 C px 329 -2.449884 12 F s 391 2.356320 14 F s 362 2.225949 13 C s 180 -2.190636 7 C s Vector 283 Occ=0.000000D+00 E= 2.601277D+00 MO Center= 5.9D-01, -2.8D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.322072 13 C px 416 -3.432823 15 F s 39 3.348920 2 C s 445 2.575563 16 F s 420 -2.526290 15 F s 275 2.241695 10 C s 449 2.111135 16 F s 97 -1.914926 4 C s 186 -1.871261 7 C py 374 1.815140 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.631684D+00 MO Center= 5.0D-01, -2.6D-01, 7.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.446639 7 C s 271 -4.912075 10 C s 188 3.291367 7 C s 275 -3.261657 10 C s 358 -3.064915 13 C s 187 2.926222 7 C pz 360 2.628122 13 C py 97 2.245003 4 C s 272 2.211457 10 C px 213 -2.162260 8 F s Vector 285 Occ=0.000000D+00 E= 2.649474D+00 MO Center= 6.3D-01, -1.2D-01, 2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.382346 7 C s 358 -2.990593 13 C s 300 2.921687 11 F s 273 2.869184 10 C py 272 -2.366798 10 C px 329 -2.251868 12 F s 97 -2.090980 4 C s 304 1.985441 11 F s 180 -1.942540 7 C s 100 -1.891934 4 C pz Vector 286 Occ=0.000000D+00 E= 2.653188D+00 MO Center= -2.5D-01, 4.8D-02, -5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.788600 10 C s 184 -4.988252 7 C s 97 -4.731852 4 C s 39 4.331126 2 C s 186 -2.997467 7 C py 100 -2.870046 4 C pz 358 -2.759322 13 C s 267 -2.477110 10 C s 242 2.230006 9 F s 246 2.198654 9 F s Vector 287 Occ=0.000000D+00 E= 2.671092D+00 MO Center= 4.8D-02, -1.8D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.883566 4 C s 271 -4.178664 10 C s 275 -2.397620 10 C s 126 2.084648 5 F s 93 -1.990608 4 C s 100 -1.907368 4 C pz 155 -1.483464 6 F s 101 1.428606 4 C s 416 -1.403091 15 F s 186 1.323729 7 C py Vector 288 Occ=0.000000D+00 E= 2.683914D+00 MO Center= -1.3D-01, 2.5D-02, -2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.469281 7 C py 213 2.789732 8 F s 184 2.659568 7 C s 271 -2.647886 10 C s 39 -2.584148 2 C s 100 2.066263 4 C pz 155 1.890303 6 F s 35 1.859253 2 C s 101 -1.847851 4 C s 201 -1.836664 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699309D+00 MO Center= -5.1D-01, -1.4D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.758132 6 F s 100 2.215914 4 C pz 93 -2.146827 4 C s 186 -2.154662 7 C py 97 1.933515 4 C s 116 -1.908821 4 C dzz 98 1.677403 4 C px 272 1.580251 10 C px 184 -1.570669 7 C s 99 1.535233 4 C py Vector 290 Occ=0.000000D+00 E= 2.722587D+00 MO Center= 4.1D-01, -2.4D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.093143 7 C s 97 -5.361883 4 C s 188 -3.559548 7 C s 362 2.801492 13 C s 358 -2.410628 13 C s 180 -2.157267 7 C s 187 2.139059 7 C pz 361 2.108220 13 C pz 201 -1.747694 7 C dyy 300 -1.703407 11 F s Vector 291 Occ=0.000000D+00 E= 2.736119D+00 MO Center= 1.9D-01, 1.4D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.775931 10 C s 184 -4.927351 7 C s 358 -2.778087 13 C s 187 -2.387371 7 C pz 273 -2.393122 10 C py 126 2.239388 5 F s 288 -2.136225 10 C dyy 267 -2.096483 10 C s 329 1.880727 12 F s 242 -1.831727 9 F s Vector 292 Occ=0.000000D+00 E= 2.789732D+00 MO Center= -5.4D-01, 3.5D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.347629 4 C s 39 -5.529478 2 C s 101 -4.695390 4 C s 184 -4.494945 7 C s 185 2.621242 7 C px 466 2.325720 17 H s 99 2.276491 4 C py 43 2.164913 2 C s 41 1.815349 2 C py 361 1.730294 13 C pz Vector 293 Occ=0.000000D+00 E= 2.814779D+00 MO Center= -5.8D-01, 4.9D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.163156 10 C s 358 -5.679591 13 C s 101 5.443648 4 C s 275 -4.992899 10 C s 39 4.947088 2 C s 267 -2.761475 10 C s 466 -2.685440 17 H s 272 -2.474115 10 C px 97 -2.355152 4 C s 362 2.354195 13 C s Vector 294 Occ=0.000000D+00 E= 2.827500D+00 MO Center= -8.0D-01, 2.3D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.184090 10 C s 39 3.773273 2 C s 101 3.696512 4 C s 466 -2.681835 17 H s 43 -2.103879 2 C s 57 1.858084 2 C dyz 97 -1.776720 4 C s 99 -1.717991 4 C py 187 -1.659957 7 C pz 242 -1.604480 9 F s Vector 295 Occ=0.000000D+00 E= 2.913611D+00 MO Center= -1.4D-01, -8.2D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.999792 10 C s 271 -5.361496 10 C s 358 4.081799 13 C s 362 -2.978673 13 C s 97 2.854300 4 C s 466 -2.618354 17 H s 185 2.512492 7 C px 354 -2.335595 13 C s 184 2.297915 7 C s 101 -2.199697 4 C s Vector 296 Occ=0.000000D+00 E= 2.938841D+00 MO Center= 2.8D-01, 1.2D-01, -7.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.853351 9 F s 286 2.577536 10 C dxy 186 -2.104398 7 C py 43 2.065466 2 C s 185 -1.957168 7 C px 466 -1.891791 17 H s 203 -1.719161 7 C dzz 275 -1.618705 10 C s 187 1.551267 7 C pz 373 -1.530832 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981741D+00 MO Center= -1.4D+00, 4.9D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.526989 4 C s 275 -3.532327 10 C s 101 3.127148 4 C s 466 -2.619690 17 H s 40 -2.572179 2 C px 43 -2.532951 2 C s 39 -2.099362 2 C s 362 1.962225 13 C s 358 -1.659721 13 C s 116 -1.547747 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999946D+00 MO Center= -6.7D-01, -5.9D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.928894 4 C s 39 3.577235 2 C s 184 3.439904 7 C s 99 -2.642207 4 C py 112 2.535465 4 C dxy 213 2.103300 8 F s 199 2.047609 7 C dxy 186 1.952124 7 C py 273 1.658353 10 C py 333 -1.619626 12 F s Vector 299 Occ=0.000000D+00 E= 3.048401D+00 MO Center= -1.8D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.095101 7 C s 271 -3.184112 10 C s 186 2.326188 7 C py 113 2.296734 4 C dxz 187 2.207615 7 C pz 272 2.046035 10 C px 200 1.989611 7 C dxz 100 -1.870199 4 C pz 180 -1.780311 7 C s 466 -1.660799 17 H s Vector 300 Occ=0.000000D+00 E= 3.116984D+00 MO Center= 2.5D-02, 2.4D-02, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.920525 7 C s 43 2.732717 2 C s 184 2.419965 7 C s 97 -2.286342 4 C s 274 1.931453 10 C pz 213 1.841293 8 F s 99 1.406586 4 C py 358 -1.409061 13 C s 201 -1.394835 7 C dyy 98 -1.387144 4 C px Vector 301 Occ=0.000000D+00 E= 3.135780D+00 MO Center= 3.7D-01, -1.2D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.839609 2 C s 184 2.443954 7 C s 287 -1.849153 10 C dxz 373 1.784117 13 C dxy 271 -1.751550 10 C s 188 -1.630997 7 C s 272 1.639091 10 C px 300 -1.537731 11 F s 376 1.502149 13 C dyz 374 -1.218234 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152380D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.733505 7 C s 271 1.916716 10 C s 329 1.850912 12 F s 273 -1.824776 10 C py 362 -1.761251 13 C s 184 -1.672633 7 C s 288 -1.621975 10 C dyy 376 1.583911 13 C dyz 289 1.483683 10 C dyz 275 -1.369670 10 C s Vector 303 Occ=0.000000D+00 E= 3.246388D+00 MO Center= -2.7D-02, -7.1D-02, -4.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.908913 10 C s 188 2.640935 7 C s 416 2.055456 15 F s 329 1.947981 12 F s 126 -1.864906 5 F s 155 -1.738048 6 F s 185 -1.740618 7 C px 445 1.727438 16 F s 358 -1.702430 13 C s 362 -1.686817 13 C s Vector 304 Occ=0.000000D+00 E= 3.306898D+00 MO Center= -5.1D-01, 7.3D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.899930 7 C s 39 2.181252 2 C s 242 -1.921795 9 F s 101 -1.670498 4 C s 275 -1.442069 10 C s 466 1.373586 17 H s 99 -1.257940 4 C py 246 -1.140280 9 F s 186 1.131899 7 C py 53 -1.053040 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.329333D+00 MO Center= -1.9D-02, -6.3D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.351122 7 C s 300 1.071306 11 F s 155 1.054407 6 F s 100 1.038706 4 C pz 272 -0.975146 10 C px 35 -0.941569 2 C s 101 -0.856359 4 C s 466 0.855983 17 H s 159 0.768639 6 F s 112 -0.757028 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349347D+00 MO Center= -1.1D+00, 5.4D-01, -7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.767505 2 C dyz 38 1.458662 2 C pz 68 1.444026 3 F s 100 1.295658 4 C pz 55 1.270984 2 C dxz 42 1.216078 2 C pz 54 -1.039895 2 C dxy 126 -0.879370 5 F s 155 0.870669 6 F s 10 -0.818739 1 F s Vector 307 Occ=0.000000D+00 E= 3.365605D+00 MO Center= -2.0D-01, 1.4D-01, -8.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.502516 7 C s 101 -2.252952 4 C s 39 2.007061 2 C s 57 -1.626414 2 C dyz 10 1.427834 1 F s 300 -1.405995 11 F s 100 -1.345840 4 C pz 275 1.298812 10 C s 387 -1.299090 14 F s 185 1.267804 7 C px Vector 308 Occ=0.000000D+00 E= 3.384267D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.897898 4 C s 275 -2.207178 10 C s 188 -2.121230 7 C s 272 -2.055174 10 C px 39 -1.919546 2 C s 300 1.894708 11 F s 271 1.564879 10 C s 466 -1.510821 17 H s 445 1.224116 16 F s 41 1.159940 2 C py Vector 309 Occ=0.000000D+00 E= 3.399341D+00 MO Center= 2.9D-02, -5.6D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.006386 15 F s 275 1.874516 10 C s 39 -1.597666 2 C s 188 -1.590832 7 C s 271 -1.541218 10 C s 374 -1.516895 13 C dxz 360 -1.433888 13 C py 359 -1.257860 13 C px 186 1.235706 7 C py 184 1.147584 7 C s Vector 310 Occ=0.000000D+00 E= 3.430632D+00 MO Center= 9.9D-02, -5.2D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.147917 4 C s 358 2.602964 13 C s 184 -1.973773 7 C s 466 -1.973377 17 H s 39 -1.664761 2 C s 242 -1.653935 9 F s 387 -1.589469 14 F s 187 -1.481555 7 C pz 360 -1.479165 13 C py 35 1.394151 2 C s Vector 311 Occ=0.000000D+00 E= 3.457857D+00 MO Center= -1.0D-01, 4.0D-02, -1.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.391941 4 C s 126 -1.909383 5 F s 98 -1.540198 4 C px 300 -1.538527 11 F s 274 -1.444429 10 C pz 416 -1.445440 15 F s 39 -1.427490 2 C s 213 -1.429662 8 F s 329 -1.404324 12 F s 188 -1.317669 7 C s Vector 312 Occ=0.000000D+00 E= 3.459677D+00 MO Center= -1.2D+00, 5.8D-01, -5.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.738320 7 C s 466 -2.533442 17 H s 43 -1.931257 2 C s 97 1.874193 4 C s 40 -1.541946 2 C px 98 1.442952 4 C px 41 -1.424945 2 C py 53 1.315615 2 C dxx 35 1.287946 2 C s 14 1.237525 1 F s Vector 313 Occ=0.000000D+00 E= 3.465027D+00 MO Center= -7.0D-01, 4.7D-01, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.681467 13 C s 55 1.895440 2 C dxz 100 -1.562884 4 C pz 155 -1.535514 6 F s 445 -1.441711 16 F s 42 1.365223 2 C pz 242 -1.335207 9 F s 202 -1.269171 7 C dyz 376 1.220570 13 C dyz 466 -1.147778 17 H s Vector 314 Occ=0.000000D+00 E= 3.483321D+00 MO Center= -1.4D-01, 8.6D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.297319 10 C s 373 2.324022 13 C dxy 101 -2.121847 4 C s 155 2.080117 6 F s 445 1.898381 16 F s 115 -1.594541 4 C dyz 358 -1.533839 13 C s 41 -1.487676 2 C py 359 1.443493 13 C px 362 -1.365483 13 C s Vector 315 Occ=0.000000D+00 E= 3.517311D+00 MO Center= 1.4D-01, -3.0D-02, 7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.171603 7 C s 101 -4.374426 4 C s 376 -2.533281 13 C dyz 273 -1.804926 10 C py 300 -1.667470 11 F s 358 1.604369 13 C s 272 1.505006 10 C px 387 -1.421179 14 F s 374 1.408016 13 C dxz 391 -1.365531 14 F s Vector 316 Occ=0.000000D+00 E= 3.528827D+00 MO Center= 5.3D-01, -2.3D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.134714 10 C s 374 -2.409458 13 C dxz 362 -2.266635 13 C s 376 -1.917727 13 C dyz 271 1.636891 10 C s 361 -1.607048 13 C pz 267 -1.437291 10 C s 290 -1.389685 10 C dzz 360 1.338018 13 C py 373 1.339928 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558740D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.633129 7 C s 358 4.515471 13 C s 361 -4.438187 13 C pz 275 -4.307112 10 C s 274 -3.530997 10 C pz 271 -2.565977 10 C s 272 1.963452 10 C px 377 1.876032 13 C dzz 101 -1.776256 4 C s 287 1.704161 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573123D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.653847 4 C s 188 -5.208755 7 C s 99 3.522177 4 C py 54 3.022470 2 C dxy 39 -2.552148 2 C s 41 2.531046 2 C py 275 1.999954 10 C s 43 -1.771037 2 C s 187 -1.473457 7 C pz 114 1.382515 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618837D+00 MO Center= -1.9D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.429116 10 C s 185 3.162084 7 C px 187 2.776153 7 C pz 98 2.700713 4 C px 272 2.186563 10 C px 100 1.893317 4 C pz 111 1.788248 4 C dxx 97 1.715618 4 C s 200 1.691510 7 C dxz 274 1.537241 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630565D+00 MO Center= 1.8D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.687389 2 C s 188 2.604934 7 C s 185 1.999336 7 C px 43 -1.811788 2 C s 272 1.769273 10 C px 273 -1.623216 10 C py 329 1.559944 12 F s 98 1.488358 4 C px 112 -1.479535 4 C dxy 200 -1.474690 7 C dxz Vector 321 Occ=0.000000D+00 E= 3.656084D+00 MO Center= -2.2D-02, -7.2D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.169524 4 C s 43 -3.524749 2 C s 184 -3.296040 7 C s 98 2.742053 4 C px 274 -2.573220 10 C pz 188 -2.433598 7 C s 112 2.401269 4 C dxy 287 2.290968 10 C dxz 186 -2.084444 7 C py 187 -2.074861 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670950D+00 MO Center= -6.3D-01, 4.2D-01, -5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.191768 4 C s 39 3.925488 2 C s 184 -3.754039 7 C s 40 3.043459 2 C px 43 -2.618825 2 C s 68 -2.265209 3 F s 329 2.141213 12 F s 466 2.137923 17 H s 36 1.948533 2 C px 99 -1.921857 4 C py Vector 323 Occ=0.000000D+00 E= 3.680544D+00 MO Center= -2.4D-01, 4.2D-02, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.337823 7 C s 101 -2.824783 4 C s 274 2.189403 10 C pz 115 -2.116811 4 C dyz 187 2.109987 7 C pz 287 -2.039963 10 C dxz 126 -2.018987 5 F s 466 1.700722 17 H s 98 -1.512348 4 C px 10 -1.498207 1 F s Vector 324 Occ=0.000000D+00 E= 3.696420D+00 MO Center= 5.7D-02, -7.4D-02, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.572334 4 C s 289 2.583831 10 C dyz 271 -2.316752 10 C s 185 1.889451 7 C px 98 1.641705 4 C px 113 1.587181 4 C dxz 115 -1.592917 4 C dyz 43 -1.523023 2 C s 112 1.490621 4 C dxy 199 1.427328 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.703220D+00 MO Center= -1.7D-01, -1.2D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.869464 4 C s 275 -5.720486 10 C s 112 2.433867 4 C dxy 43 -2.209137 2 C s 186 -2.190419 7 C py 362 2.031822 13 C s 289 -1.923452 10 C dyz 115 1.727589 4 C dyz 286 -1.729059 10 C dxy 185 -1.597224 7 C px Vector 326 Occ=0.000000D+00 E= 3.719123D+00 MO Center= -2.9D-01, -9.6D-02, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.319833 7 C s 113 -3.582262 4 C dxz 184 2.815666 7 C s 202 2.221894 7 C dyz 200 -2.029465 7 C dxz 275 -1.821558 10 C s 289 1.607418 10 C dyz 187 1.500994 7 C pz 199 1.377022 7 C dxy 57 1.238062 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.792874D+00 MO Center= 2.2D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.875137 7 C s 275 -5.771520 10 C s 199 -2.865208 7 C dxy 198 -2.661728 7 C dxx 290 2.252458 10 C dzz 112 -2.233161 4 C dxy 289 2.152257 10 C dyz 300 -2.100633 11 F s 329 1.858287 12 F s 273 -1.770642 10 C py Vector 328 Occ=0.000000D+00 E= 3.822771D+00 MO Center= -1.0D-01, -7.7D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.770671 8 F s 242 -3.719387 9 F s 186 2.774321 7 C py 200 -2.704306 7 C dxz 466 2.292873 17 H s 115 2.269560 4 C dyz 188 2.103625 7 C s 155 -2.060421 6 F s 182 2.063175 7 C py 100 -1.994300 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883230D+00 MO Center= -1.1D-01, -1.8D-02, -4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.688996 2 C s 466 2.296249 17 H s 40 2.166612 2 C px 185 -2.036769 7 C px 242 2.009378 9 F s 358 -1.961293 13 C s 213 -1.781602 8 F s 99 -1.766540 4 C py 126 1.746679 5 F s 274 1.749978 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949515D+00 MO Center= -6.6D-01, 3.0D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.242484 13 C s 275 -3.115519 10 C s 43 2.979360 2 C s 188 -2.918405 7 C s 466 2.555363 17 H s 155 2.535876 6 F s 416 2.462168 15 F s 445 -2.366792 16 F s 126 -2.294396 5 F s 359 -2.148578 13 C px Vector 331 Occ=0.000000D+00 E= 4.002029D+00 MO Center= -1.4D+00, 1.3D+00, -9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.298373 3 F s 10 -4.229810 1 F s 275 -3.499835 10 C s 14 2.503983 1 F s 72 -2.456102 3 F s 362 2.332918 13 C s 329 -1.946013 12 F s 155 -1.831102 6 F s 38 1.794623 2 C pz 445 1.732412 16 F s Vector 332 Occ=0.000000D+00 E= 4.037221D+00 MO Center= 1.6D-01, -5.9D-01, 1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.431663 14 F s 445 -5.371480 16 F s 101 -4.504874 4 C s 275 -2.980040 10 C s 43 2.750515 2 C s 188 2.536271 7 C s 356 2.318364 13 C py 360 2.319179 13 C py 389 2.274293 14 F py 126 -1.958461 5 F s Vector 333 Occ=0.000000D+00 E= 4.048803D+00 MO Center= -1.4D+00, 7.6D-01, -5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.531931 15 F s 10 3.479438 1 F s 42 -3.122283 2 C pz 271 -3.135011 10 C s 101 2.078813 4 C s 68 -2.028049 3 F s 188 -2.030804 7 C s 387 -1.895383 14 F s 445 -1.496887 16 F s 72 -1.460288 3 F s Vector 334 Occ=0.000000D+00 E= 4.051821D+00 MO Center= 1.5D-01, 2.6D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.225883 15 F s 445 -3.454912 16 F s 184 -2.710615 7 C s 68 2.387331 3 F s 300 2.329311 11 F s 358 -2.111750 13 C s 387 -1.872689 14 F s 42 1.675942 2 C pz 359 -1.625478 13 C px 433 -1.624839 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.098477D+00 MO Center= -6.0D-01, -1.8D-01, -6.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.951239 10 C s 155 4.846208 6 F s 126 -3.813313 5 F s 213 3.538908 8 F s 329 -3.533432 12 F s 97 -3.439660 4 C s 362 3.394499 13 C s 188 2.710867 7 C s 68 -1.926068 3 F s 300 1.853927 11 F s Vector 336 Occ=0.000000D+00 E= 4.119357D+00 MO Center= -1.1D-01, 3.7D-01, -3.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.826982 4 C s 242 -4.882813 9 F s 188 -4.424679 7 C s 43 -4.135849 2 C s 10 -3.157552 1 F s 329 3.148258 12 F s 68 -2.992066 3 F s 416 2.934162 15 F s 97 -2.810923 4 C s 126 2.665651 5 F s Vector 337 Occ=0.000000D+00 E= 4.128119D+00 MO Center= -1.5D+00, 4.7D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.028475 2 C s 184 3.512636 7 C s 155 -2.213494 6 F s 101 2.082739 4 C s 97 -1.884445 4 C s 199 -1.762493 7 C dxy 53 -1.631910 2 C dxx 35 -1.605009 2 C s 112 -1.473655 4 C dxy 40 1.407838 2 C px Vector 338 Occ=0.000000D+00 E= 4.142264D+00 MO Center= 6.7D-01, -1.2D-01, 7.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.037472 10 C s 188 4.979004 7 C s 300 -4.535413 11 F s 416 3.962781 15 F s 358 -3.677980 13 C s 445 3.107356 16 F s 213 3.075560 8 F s 362 3.042369 13 C s 39 -2.771275 2 C s 10 2.699327 1 F s Vector 339 Occ=0.000000D+00 E= 4.188729D+00 MO Center= 1.7D-01, -2.2D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.736568 11 F s 155 5.374110 6 F s 101 4.675978 4 C s 387 -3.719280 14 F s 275 -2.934286 10 C s 68 2.910544 3 F s 126 -2.770432 5 F s 329 2.649872 12 F s 100 2.415268 4 C pz 272 2.237070 10 C px Vector 340 Occ=0.000000D+00 E= 4.226944D+00 MO Center= 2.0D-01, -2.0D-01, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.898535 9 F s 213 4.720761 8 F s 358 4.304561 13 C s 97 3.921527 4 C s 445 -3.489812 16 F s 43 3.452336 2 C s 10 3.037185 1 F s 387 -2.570155 14 F s 101 -2.466218 4 C s 362 -2.407106 13 C s Vector 341 Occ=0.000000D+00 E= 4.254120D+00 MO Center= 3.8D-01, 2.0D-01, 1.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.603726 10 C s 329 -4.115985 12 F s 68 -3.999065 3 F s 300 -3.816039 11 F s 101 -3.586803 4 C s 155 -3.536264 6 F s 10 -3.444811 1 F s 39 2.892008 2 C s 213 -2.320556 8 F s 97 2.255343 4 C s Vector 342 Occ=0.000000D+00 E= 4.276112D+00 MO Center= 2.7D-01, -1.5D-01, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.051059 7 C s 97 -3.416824 4 C s 445 3.317387 16 F s 275 -2.788293 10 C s 387 2.611619 14 F s 362 2.574375 13 C s 213 -2.538936 8 F s 10 1.845660 1 F s 358 -1.775719 13 C s 188 1.764805 7 C s Vector 343 Occ=0.000000D+00 E= 4.286127D+00 MO Center= -9.1D-03, -2.6D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.371264 4 C s 97 3.362921 4 C s 184 -3.209190 7 C s 329 2.985672 12 F s 126 -2.353601 5 F s 43 -2.201378 2 C s 271 -1.917406 10 C s 188 -1.755349 7 C s 10 -1.600734 1 F s 358 1.508619 13 C s Vector 344 Occ=0.000000D+00 E= 4.312596D+00 MO Center= -1.3D-01, -4.9D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.636008 4 C s 126 6.394033 5 F s 184 -5.145528 7 C s 43 -4.857214 2 C s 271 4.307297 10 C s 97 -4.257464 4 C s 213 4.026437 8 F s 329 -3.988932 12 F s 188 -3.760073 7 C s 155 3.226890 6 F s Vector 345 Occ=0.000000D+00 E= 4.323091D+00 MO Center= -5.9D-02, 7.0D-01, -5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.732062 10 C s 242 4.494750 9 F s 362 -4.265044 13 C s 329 4.104922 12 F s 184 -3.465163 7 C s 271 -2.931954 10 C s 300 2.736340 11 F s 126 -2.139505 5 F s 101 -1.989117 4 C s 68 -1.843156 3 F s Vector 346 Occ=0.000000D+00 E= 4.328624D+00 MO Center= -1.3D-01, -1.5D-01, 5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.300947 7 C s 184 -7.696059 7 C s 275 -6.642132 10 C s 101 -4.790370 4 C s 242 4.812645 9 F s 213 3.592051 8 F s 10 -3.268521 1 F s 445 -3.282995 16 F s 155 2.348184 6 F s 191 2.021984 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356746D+00 MO Center= 9.9D-02, -1.0D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.906878 4 C s 275 -13.126881 10 C s 362 8.826747 13 C s 43 -8.369016 2 C s 188 -3.623368 7 C s 103 3.120856 4 C py 300 -3.053785 11 F s 126 2.888976 5 F s 155 2.804500 6 F s 304 2.703913 11 F s Vector 348 Occ=0.000000D+00 E= 4.368873D+00 MO Center= 5.0D-01, -8.1D-01, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.816790 7 C s 275 -12.975347 10 C s 101 -11.034913 4 C s 213 4.943424 8 F s 217 -3.279598 8 F s 242 3.137944 9 F s 191 3.028481 7 C pz 102 -2.601002 4 C px 246 -2.504956 9 F s 271 -2.482144 10 C s Vector 349 Occ=0.000000D+00 E= 4.380989D+00 MO Center= 3.2D-01, -1.3D-01, 2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.583037 7 C s 271 3.452266 10 C s 300 -3.338233 11 F s 213 -3.209879 8 F s 275 -2.946486 10 C s 242 2.929353 9 F s 97 -2.693892 4 C s 449 2.498696 16 F s 101 2.442831 4 C s 445 -2.438808 16 F s Vector 350 Occ=0.000000D+00 E= 4.405971D+00 MO Center= -6.6D-02, -7.7D-02, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.284765 10 C s 362 -4.489460 13 C s 242 -3.611335 9 F s 271 3.069253 10 C s 358 -3.005458 13 C s 188 2.733310 7 C s 43 -2.681567 2 C s 184 2.598316 7 C s 126 -2.344042 5 F s 97 2.244016 4 C s Vector 351 Occ=0.000000D+00 E= 4.418590D+00 MO Center= -5.0D-01, 3.0D-01, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.918213 4 C s 275 -6.372455 10 C s 43 -6.007132 2 C s 97 3.684093 4 C s 329 -2.919779 12 F s 188 2.750650 7 C s 39 -2.415141 2 C s 130 -2.410776 5 F s 126 2.371982 5 F s 213 -2.222978 8 F s Vector 352 Occ=0.000000D+00 E= 4.429223D+00 MO Center= -5.6D-02, 2.4D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.354687 10 C s 362 -5.657791 13 C s 329 5.330913 12 F s 101 5.281920 4 C s 43 -4.627130 2 C s 126 4.605457 5 F s 333 -4.009032 12 F s 130 -3.509188 5 F s 184 -3.216848 7 C s 213 2.207349 8 F s Vector 353 Occ=0.000000D+00 E= 4.477825D+00 MO Center= -2.6D-01, 1.2D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.221774 2 C s 101 -2.176177 4 C s 97 1.877760 4 C s 213 1.881716 8 F s 271 -1.863398 10 C s 362 -1.789720 13 C s 184 -1.746201 7 C s 275 1.723355 10 C s 358 -1.719164 13 C s 181 -1.669684 7 C px Vector 354 Occ=0.000000D+00 E= 4.860998D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.676896 4 C s 43 -5.617495 2 C s 188 -2.466688 7 C s 184 1.538770 7 C s 36 -1.418543 2 C px 275 -1.425146 10 C s 103 1.364886 4 C py 467 1.344941 17 H s 469 -1.205252 17 H px 97 -1.026859 4 C s Vector 355 Occ=0.000000D+00 E= 6.301936D+00 MO Center= 1.1D+00, -7.9D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.066907 7 C s 101 -2.176027 4 C s 278 1.973906 10 C pz 362 -1.843498 13 C s 275 -1.250707 10 C s 43 1.244221 2 C s 190 0.944686 7 C py 384 0.890218 14 F px 271 0.875134 10 C s 380 -0.717441 14 F px Vector 356 Occ=0.000000D+00 E= 6.312932D+00 MO Center= 3.3D-01, -4.5D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.733800 10 C s 188 -1.518154 7 C s 43 1.275628 2 C s 103 -0.832488 4 C py 213 -0.766118 8 F s 97 -0.731353 4 C s 362 -0.734309 13 C s 189 0.717454 7 C px 414 -0.686536 15 F py 186 -0.649618 7 C py Vector 357 Occ=0.000000D+00 E= 6.322995D+00 MO Center= -4.1D-01, 1.0D+00, -8.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.744142 2 C s 188 -2.670886 7 C s 39 1.953208 2 C s 97 -1.530556 4 C s 101 -1.327265 4 C s 362 0.841106 13 C s 14 -0.833229 1 F s 275 0.828231 10 C s 67 0.809550 3 F pz 191 -0.786451 7 C pz Vector 358 Occ=0.000000D+00 E= 6.331230D+00 MO Center= -3.4D-01, 2.5D-01, 1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.903811 2 C s 184 -0.988484 7 C s 188 -0.966851 7 C s 72 -0.781474 3 F s 43 0.746743 2 C s 443 -0.710361 16 F py 41 0.657332 2 C py 35 -0.590858 2 C s 439 0.567853 16 F py 14 -0.543091 1 F s Vector 359 Occ=0.000000D+00 E= 6.334059D+00 MO Center= 5.5D-01, -1.5D-01, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.716544 10 C s 362 -2.320539 13 C s 43 -1.988881 2 C s 188 1.434739 7 C s 97 -1.391478 4 C s 360 -1.152930 13 C py 189 -1.052885 7 C px 391 -0.977280 14 F s 449 0.903177 16 F s 414 -0.865681 15 F py Vector 360 Occ=0.000000D+00 E= 6.343295D+00 MO Center= -2.2D-02, 2.6D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.203825 7 C s 39 -2.432775 2 C s 275 -2.328676 10 C s 43 -1.942882 2 C s 101 -1.301917 4 C s 102 -1.247903 4 C px 278 1.043897 10 C pz 184 1.029519 7 C s 276 0.752880 10 C px 35 0.685662 2 C s Vector 361 Occ=0.000000D+00 E= 6.354945D+00 MO Center= 4.4D-01, 3.5D-02, 9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.487129 10 C s 188 -3.146661 7 C s 362 -3.100926 13 C s 358 -2.551850 13 C s 101 2.500494 4 C s 184 1.455357 7 C s 43 -1.318758 2 C s 391 0.928196 14 F s 365 0.920709 13 C pz 449 0.885665 16 F s Vector 362 Occ=0.000000D+00 E= 6.366235D+00 MO Center= -5.7D-01, 3.6D-02, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.092753 10 C s 101 -3.884946 4 C s 189 -3.049830 7 C px 278 -1.948783 10 C pz 191 -1.764059 7 C pz 102 -1.487894 4 C px 97 1.371789 4 C s 39 -1.232450 2 C s 188 -1.182625 7 C s 43 -1.008624 2 C s Vector 363 Occ=0.000000D+00 E= 6.380095D+00 MO Center= 3.6D-02, 8.6D-02, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.371682 4 C s 188 -3.602498 7 C s 102 1.510378 4 C px 189 1.195883 7 C px 358 1.149672 13 C s 43 -1.072440 2 C s 184 1.073239 7 C s 97 -0.816460 4 C s 7 0.732653 1 F px 39 0.734589 2 C s Vector 364 Occ=0.000000D+00 E= 6.399154D+00 MO Center= -1.7D-01, 2.2D-01, -2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.407051 10 C s 101 -2.484021 4 C s 188 -1.514229 7 C s 449 -1.084239 16 F s 362 -1.056451 13 C s 191 -1.023715 7 C pz 189 -0.994703 7 C px 359 -0.991158 13 C px 384 -0.748964 14 F px 277 -0.739353 10 C py Vector 365 Occ=0.000000D+00 E= 6.400255D+00 MO Center= 5.4D-01, -3.8D-02, -2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.882034 4 C s 188 -3.172847 7 C s 97 -2.022236 4 C s 362 -2.016357 13 C s 39 1.682052 2 C s 275 1.569849 10 C s 358 -1.150984 13 C s 43 -1.060993 2 C s 272 -0.855399 10 C px 304 0.791982 11 F s Vector 366 Occ=0.000000D+00 E= 6.404936D+00 MO Center= 2.2D-01, 2.6D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.563053 7 C s 275 -2.356252 10 C s 101 -2.282618 4 C s 271 1.806969 10 C s 391 1.153997 14 F s 360 1.098916 13 C py 43 1.075614 2 C s 362 0.902166 13 C s 358 -0.862768 13 C s 329 -0.781759 12 F s Vector 367 Occ=0.000000D+00 E= 6.410434D+00 MO Center= 3.1D-04, -5.9D-02, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.134173 13 C s 275 1.611249 10 C s 271 -1.595255 10 C s 188 -1.259732 7 C s 101 1.211579 4 C s 184 0.993739 7 C s 354 -0.898238 13 C s 43 -0.841974 2 C s 420 -0.815489 15 F s 39 0.774562 2 C s Vector 368 Occ=0.000000D+00 E= 6.416746D+00 MO Center= 6.2D-03, -2.9D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.567896 4 C s 275 2.781070 10 C s 188 -2.705990 7 C s 43 -1.491699 2 C s 358 1.221118 13 C s 362 -1.079938 13 C s 184 -1.019897 7 C s 187 -0.897478 7 C pz 217 -0.896180 8 F s 449 -0.864714 16 F s Vector 369 Occ=0.000000D+00 E= 6.422335D+00 MO Center= -3.6D-01, -4.1D-01, -7.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.536365 4 C s 188 -2.219821 7 C s 102 1.387934 4 C px 130 -0.928123 5 F s 189 0.932639 7 C px 271 -0.919283 10 C s 362 -0.922885 13 C s 43 -0.904628 2 C s 152 -0.866314 6 F px 98 -0.792810 4 C px Vector 370 Occ=0.000000D+00 E= 6.435911D+00 MO Center= 1.9D-01, -1.5D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.468171 7 C s 362 -1.846815 13 C s 101 1.680101 4 C s 184 -1.498561 7 C s 43 -1.458550 2 C s 130 -1.182647 5 F s 333 -1.180463 12 F s 100 1.135538 4 C pz 273 1.096063 10 C py 278 0.895349 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446969D+00 MO Center= 4.9D-01, -2.7D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.532001 10 C s 188 3.298735 7 C s 101 -1.930504 4 C s 97 1.797678 4 C s 271 1.638423 10 C s 362 1.371404 13 C s 187 -1.236389 7 C pz 246 -0.992393 9 F s 186 -0.959665 7 C py 217 -0.963811 8 F s Vector 372 Occ=0.000000D+00 E= 6.456271D+00 MO Center= 5.6D-01, -2.8D-01, 7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.982876 13 C s 43 -1.607672 2 C s 362 1.547995 13 C s 333 -1.373509 12 F s 275 1.287650 10 C s 354 -1.248197 13 C s 449 -1.238689 16 F s 246 -1.128186 9 F s 272 1.033466 10 C px 186 0.988152 7 C py Vector 373 Occ=0.000000D+00 E= 6.462726D+00 MO Center= -1.2D-01, 1.5D-01, -7.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.671523 4 C s 275 -2.681626 10 C s 43 -2.586958 2 C s 39 2.221480 2 C s 362 2.045944 13 C s 103 1.477535 4 C py 271 1.477389 10 C s 97 -1.297422 4 C s 272 -1.233949 10 C px 99 -1.209113 4 C py Vector 374 Occ=0.000000D+00 E= 6.506244D+00 MO Center= -7.0D-01, 3.2D-01, 8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.430458 4 C s 188 -5.210288 7 C s 275 3.979421 10 C s 184 2.789102 7 C s 362 -1.924152 13 C s 43 -1.545317 2 C s 445 1.360450 16 F s 39 1.090091 2 C s 102 1.094432 4 C px 155 -1.095528 6 F s Vector 375 Occ=0.000000D+00 E= 6.518833D+00 MO Center= -5.3D-01, -2.7D-01, -8.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.721418 7 C s 97 3.330816 4 C s 275 -2.996488 10 C s 101 -2.807564 4 C s 271 2.563589 10 C s 184 -2.478109 7 C s 39 -1.926036 2 C s 130 -1.242581 5 F s 358 -1.215657 13 C s 191 1.142671 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528525D+00 MO Center= 7.8D-01, 9.4D-02, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.370673 10 C s 101 -1.458700 4 C s 185 1.278435 7 C px 188 -1.251815 7 C s 186 1.134589 7 C py 362 -1.123054 13 C s 159 1.105912 6 F s 97 -0.990733 4 C s 246 -0.935488 9 F s 328 -0.933202 12 F pz Vector 377 Occ=0.000000D+00 E= 6.546360D+00 MO Center= -5.9D-01, -2.4D-01, -6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.683600 4 C s 362 -3.918864 13 C s 275 3.406410 10 C s 43 -3.366098 2 C s 188 2.960005 7 C s 97 2.926186 4 C s 217 -2.239063 8 F s 184 1.847734 7 C s 39 1.758427 2 C s 130 -1.730307 5 F s Vector 378 Occ=0.000000D+00 E= 6.558751D+00 MO Center= 4.8D-01, -3.1D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.644706 10 C s 362 -4.751774 13 C s 188 3.214137 7 C s 184 2.799777 7 C s 101 -2.203172 4 C s 271 1.801286 10 C s 278 1.654971 10 C pz 246 -1.640713 9 F s 333 -1.630801 12 F s 358 -1.523953 13 C s Vector 379 Occ=0.000000D+00 E= 6.575003D+00 MO Center= -2.1D-02, -2.0D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.538802 4 C s 184 -3.532380 7 C s 275 -3.200054 10 C s 271 -2.881002 10 C s 188 -2.809735 7 C s 101 2.482410 4 C s 189 1.833148 7 C px 304 1.636313 11 F s 43 1.596648 2 C s 39 1.559632 2 C s Vector 380 Occ=0.000000D+00 E= 6.583159D+00 MO Center= 1.2D+00, -5.0D-02, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.964119 10 C s 188 -7.697230 7 C s 271 4.793380 10 C s 184 -4.197646 7 C s 101 3.569013 4 C s 362 -3.073095 13 C s 333 -1.590437 12 F s 304 -1.467871 11 F s 267 -1.319566 10 C s 191 -1.136391 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618990D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.264750 4 C s 43 -5.387286 2 C s 39 -4.879089 2 C s 97 3.896965 4 C s 103 1.397551 4 C py 184 1.227328 7 C s 358 1.220593 13 C s 14 1.193414 1 F s 186 1.136487 7 C py 246 -1.123127 9 F s Vector 382 Occ=0.000000D+00 E= 6.741666D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.262974 7 C s 275 -2.042204 10 C s 271 -1.572760 10 C s 101 1.486570 4 C s 184 1.428435 7 C s 97 1.302805 4 C s 43 -1.225099 2 C s 9 1.005313 1 F pz 39 -0.983755 2 C s 5 -0.746244 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781632D+00 MO Center= 5.9D-01, -6.1D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.400565 4 C s 385 -1.104623 14 F py 97 1.064958 4 C s 188 -0.892091 7 C s 360 0.831094 13 C py 381 0.815811 14 F py 356 -0.666871 13 C py 273 -0.632054 10 C py 391 0.634979 14 F s 442 0.587091 16 F px Vector 384 Occ=0.000000D+00 E= 6.819583D+00 MO Center= 2.2D-01, -4.2D-01, -4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.884900 4 C pz 273 -0.780440 10 C py 329 0.692749 12 F s 211 -0.669735 8 F py 290 0.654885 10 C dzz 297 -0.635465 11 F px 185 -0.609048 7 C px 104 0.599202 4 C pz 39 -0.584245 2 C s 154 -0.579998 6 F pz Vector 385 Occ=0.000000D+00 E= 6.828757D+00 MO Center= 4.5D-01, -3.1D-02, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.043492 7 C s 184 1.927627 7 C s 358 -1.307895 13 C s 362 -1.140624 13 C s 101 -1.082870 4 C s 442 -1.014322 16 F px 180 -0.912536 7 C s 271 0.905639 10 C s 355 -0.875320 13 C px 186 -0.859492 7 C py Vector 386 Occ=0.000000D+00 E= 6.879732D+00 MO Center= 1.3D-01, -7.2D-02, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.789609 7 C s 101 -2.892694 4 C s 275 -2.266433 10 C s 184 1.002920 7 C s 43 0.970155 2 C s 115 -0.800759 4 C dyz 297 -0.728768 11 F px 327 0.667565 12 F py 200 0.657845 7 C dxz 276 0.657443 10 C px Vector 387 Occ=0.000000D+00 E= 6.936055D+00 MO Center= 5.1D-01, -4.1D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.152036 2 C s 358 -1.025420 13 C s 211 0.913718 8 F py 288 0.739708 10 C dyy 362 0.737075 13 C s 241 -0.731429 9 F pz 99 0.726380 4 C py 190 -0.716209 7 C py 327 0.687928 12 F py 189 -0.663173 7 C px Vector 388 Occ=0.000000D+00 E= 8.668657D+00 MO Center= 8.4D-01, -2.2D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.422481 13 C s 271 -9.967654 10 C s 184 3.671536 7 C s 354 3.224226 13 C s 372 -3.018535 13 C dxx 375 -3.023129 13 C dyy 377 -2.965742 13 C dzz 366 -2.465986 13 C dxx 369 -2.465076 13 C dyy 371 -2.421131 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677197D+00 MO Center= -1.1D-02, -3.3D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.288877 7 C s 97 -8.780870 4 C s 358 -4.785065 13 C s 271 -3.727208 10 C s 180 2.799998 7 C s 203 -2.768782 7 C dzz 198 -2.731389 7 C dxx 201 -2.709103 7 C dyy 39 2.326672 2 C s 195 -2.212034 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700375D+00 MO Center= -1.1D+00, 6.5D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.595108 2 C s 97 -6.395716 4 C s 271 4.504788 10 C s 184 -4.083150 7 C s 35 3.390044 2 C s 53 -3.014206 2 C dxx 58 -2.866995 2 C dzz 56 -2.848113 2 C dyy 358 2.584940 13 C s 101 -2.566561 4 C s Vector 391 Occ=0.000000D+00 E= 8.722309D+00 MO Center= -6.0D-01, 2.5D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.772242 4 C s 271 -5.445055 10 C s 39 5.227456 2 C s 358 -3.607627 13 C s 35 3.159974 2 C s 93 2.765508 4 C s 267 -2.204883 10 C s 101 -2.150634 4 C s 114 -2.095125 4 C dyy 116 -2.079928 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772680D+00 MO Center= 2.7D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.625969 7 C s 271 6.402385 10 C s 97 4.265273 4 C s 180 3.297750 7 C s 267 3.092446 10 C s 93 2.523046 4 C s 192 -1.944765 7 C dxx 197 -1.924869 7 C dzz 198 -1.929275 7 C dxx 203 -1.908438 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983772D+00 MO Center= 4.2D-01, -3.3D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.614575 4 C s 188 -1.296091 7 C s 275 1.041406 10 C s 397 -0.954542 14 F dxz 39 -0.896472 2 C s 457 0.772654 16 F dyz 271 0.686754 10 C s 184 -0.618263 7 C s 428 -0.602286 15 F dyz 101 0.591602 4 C s Vector 394 Occ=0.000000D+00 E= 8.992594D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.773443 4 C s 428 -0.729855 15 F dyz 188 0.656292 7 C s 39 -0.584135 2 C s 395 0.555910 14 F dxx 400 -0.529397 14 F dzz 251 -0.515456 9 F dxy 425 0.515536 15 F dxy 223 0.481091 8 F dxz 271 0.449739 10 C s Vector 395 Occ=0.000000D+00 E= 9.008388D+00 MO Center= 1.9D-01, 1.7D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.322246 2 C s 188 -1.150811 7 C s 358 -1.016594 13 C s 184 -0.871131 7 C s 457 0.816773 16 F dyz 425 0.693253 15 F dxy 454 0.633104 16 F dxy 97 -0.615921 4 C s 14 -0.583487 1 F s 271 0.533990 10 C s Vector 396 Occ=0.000000D+00 E= 9.009937D+00 MO Center= -9.6D-01, -4.0D-01, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.161787 7 C s 97 -1.113624 4 C s 39 1.015135 2 C s 101 -0.703598 4 C s 136 0.696484 5 F dxz 138 -0.666915 5 F dyz 167 -0.613962 6 F dyz 187 0.563707 7 C pz 184 0.492463 7 C s 165 0.466734 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010363D+00 MO Center= 9.6D-02, 3.1D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.705531 3 F dxz 358 -0.703714 13 C s 312 0.577763 11 F dyz 271 0.517450 10 C s 425 -0.457376 15 F dxy 20 0.430492 1 F dxz 39 -0.430279 2 C s 329 0.376725 12 F s 101 -0.363540 4 C s 273 -0.364313 10 C py Vector 398 Occ=0.000000D+00 E= 9.020901D+00 MO Center= 7.8D-01, 1.6D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.245778 13 C s 39 1.086544 2 C s 97 0.964387 4 C s 188 0.961251 7 C s 312 -0.934894 11 F dyz 339 0.862497 12 F dxz 362 -0.796750 13 C s 275 0.617317 10 C s 213 0.552373 8 F s 318 0.455756 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023912D+00 MO Center= -3.0D-02, -1.6D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.886254 7 C s 251 0.798775 9 F dxy 101 -0.773604 4 C s 39 -0.733455 2 C s 275 -0.613003 10 C s 126 -0.605914 5 F s 271 -0.556819 10 C s 358 -0.527719 13 C s 223 -0.491852 8 F dxz 329 -0.482826 12 F s Vector 400 Occ=0.000000D+00 E= 9.025625D+00 MO Center= 9.1D-01, -2.8D-01, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.015241 4 C s 223 0.698158 8 F dxz 188 0.649091 7 C s 312 -0.650409 11 F dyz 362 -0.520600 13 C s 35 0.498954 2 C s 426 0.498431 15 F dxz 425 -0.491290 15 F dxy 184 0.474290 7 C s 275 0.474759 10 C s Vector 401 Occ=0.000000D+00 E= 9.067751D+00 MO Center= -2.4D-01, 6.0D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.807653 10 C s 80 0.592012 3 F dyz 362 0.544965 13 C s 39 -0.502228 2 C s 77 0.478375 3 F dxy 101 -0.478370 4 C s 72 0.467545 3 F s 285 -0.455211 10 C dxx 19 -0.447711 1 F dxy 164 0.435110 6 F dxy Vector 402 Occ=0.000000D+00 E= 9.083115D+00 MO Center= -2.0D-01, -2.8D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.996640 10 C s 358 0.869408 13 C s 135 0.573198 5 F dxy 251 -0.526345 9 F dxy 39 -0.483394 2 C s 362 -0.437994 13 C s 101 -0.432293 4 C s 164 -0.432770 6 F dxy 187 -0.433709 7 C pz 136 0.423722 5 F dxz Vector 403 Occ=0.000000D+00 E= 9.087397D+00 MO Center= -2.5D-01, 6.9D-01, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.193605 10 C s 275 1.084098 10 C s 77 0.783288 3 F dxy 43 -0.761120 2 C s 101 0.763415 4 C s 19 -0.606749 1 F dxy 80 0.604595 3 F dyz 362 -0.605332 13 C s 180 -0.558923 7 C s 39 0.531994 2 C s Vector 404 Occ=0.000000D+00 E= 9.097978D+00 MO Center= 4.8D-01, -6.1D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.911862 14 F dxy 397 0.857801 14 F dxz 39 -0.605152 2 C s 180 0.562914 7 C s 402 -0.461995 14 F dxy 454 -0.455778 16 F dxy 403 -0.443643 14 F dxz 271 0.438576 10 C s 428 -0.421104 15 F dyz 358 -0.403312 13 C s Vector 405 Occ=0.000000D+00 E= 9.106204D+00 MO Center= 2.7D-01, 1.1D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.011460 7 C s 39 -0.905051 2 C s 455 0.680476 16 F dxz 275 0.630829 10 C s 101 -0.625149 4 C s 180 0.569126 7 C s 271 0.558573 10 C s 362 -0.526968 13 C s 339 -0.501769 12 F dxz 77 0.479845 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114469D+00 MO Center= -9.0D-01, 3.4D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.579474 13 C s 97 -0.844539 4 C s 184 0.830280 7 C s 19 0.760439 1 F dxy 180 -0.662403 7 C s 43 0.571155 2 C s 185 -0.508413 7 C px 466 0.495225 17 H s 333 -0.466675 12 F s 135 -0.409821 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.119248D+00 MO Center= -6.1D-01, 2.9D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.193153 4 C s 19 -0.976715 1 F dxy 164 -0.779388 6 F dxy 358 -0.782861 13 C s 362 -0.755794 13 C s 275 0.719857 10 C s 271 0.577437 10 C s 77 -0.513093 3 F dxy 25 0.509254 1 F dxy 101 0.485817 4 C s Vector 408 Occ=0.000000D+00 E= 9.126080D+00 MO Center= 6.1D-01, -2.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.632585 4 C s 358 -1.578066 13 C s 271 1.316682 10 C s 93 0.658093 4 C s 354 0.627732 13 C s 189 0.543971 7 C px 362 -0.543600 13 C s 184 0.514731 7 C s 372 0.496836 13 C dxx 217 -0.467148 8 F s Vector 409 Occ=0.000000D+00 E= 9.133617D+00 MO Center= -2.8D-01, -1.9D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.306725 10 C s 101 1.040292 4 C s 362 -0.750945 13 C s 338 -0.707474 12 F dxy 188 -0.675827 7 C s 43 -0.628141 2 C s 39 -0.599071 2 C s 97 -0.582812 4 C s 223 -0.513043 8 F dxz 130 0.495579 5 F s Vector 410 Occ=0.000000D+00 E= 9.141030D+00 MO Center= 7.1D-01, 1.8D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.436165 10 C s 43 0.762307 2 C s 186 -0.732449 7 C py 309 -0.711282 11 F dxy 251 0.675348 9 F dxy 39 0.653301 2 C s 252 0.642238 9 F dxz 362 -0.619155 13 C s 225 0.602568 8 F dyz 101 -0.543793 4 C s Vector 411 Occ=0.000000D+00 E= 9.148317D+00 MO Center= 3.8D-01, -2.0D-01, 5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.355802 13 C s 354 -0.912403 13 C s 184 -0.868334 7 C s 164 -0.667305 6 F dxy 188 0.621109 7 C s 271 -0.614807 10 C s 35 -0.599075 2 C s 339 -0.564018 12 F dxz 97 0.491845 4 C s 43 -0.475405 2 C s Vector 412 Occ=0.000000D+00 E= 9.149456D+00 MO Center= -3.3D-01, 2.7D-01, -4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.393780 4 C s 39 -0.730291 2 C s 43 -0.714780 2 C s 93 -0.654973 4 C s 77 -0.628527 3 F dxy 114 -0.529819 4 C dyy 35 0.497509 2 C s 20 0.481000 1 F dxz 19 -0.449891 1 F dxy 159 -0.447939 6 F s Vector 413 Occ=0.000000D+00 E= 9.162616D+00 MO Center= -6.0D-01, 7.6D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.671907 4 C s 39 -1.257728 2 C s 97 1.129851 4 C s 358 0.704828 13 C s 43 -0.662695 2 C s 42 -0.608323 2 C pz 338 -0.586366 12 F dxy 184 0.577244 7 C s 188 -0.559171 7 C s 19 -0.550296 1 F dxy Vector 414 Occ=0.000000D+00 E= 9.173551D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.864576 10 C s 267 -1.236091 10 C s 275 1.157515 10 C s 39 0.652730 2 C s 333 -0.571196 12 F s 304 -0.559591 11 F s 285 -0.517669 10 C dxx 288 -0.518948 10 C dyy 184 -0.494288 7 C s 425 0.478834 15 F dxy Vector 415 Occ=0.000000D+00 E= 9.183484D+00 MO Center= -3.4D-01, 1.2D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.719941 7 C s 97 -1.387396 4 C s 100 -1.047865 4 C pz 358 -0.860701 13 C s 101 0.781110 4 C s 180 -0.713460 7 C s 273 0.710994 10 C py 188 -0.611906 7 C s 309 -0.571898 11 F dxy 275 0.565096 10 C s Vector 416 Occ=0.000000D+00 E= 9.186703D+00 MO Center= 2.0D-01, 6.2D-02, 1.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.376606 7 C s 271 -1.890663 10 C s 180 -1.456116 7 C s 97 -1.442235 4 C s 201 -0.819146 7 C dyy 198 -0.785041 7 C dxx 203 -0.771885 7 C dzz 272 0.732542 10 C px 339 0.691659 12 F dxz 312 0.656355 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216296D+00 MO Center= 1.1D-01, -1.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.985992 2 C s 358 -1.703940 13 C s 271 -1.653659 10 C s 97 1.138863 4 C s 186 -0.912837 7 C py 275 -0.772319 10 C s 187 0.757976 7 C pz 35 -0.746661 2 C s 254 -0.675823 9 F dyz 213 -0.641592 8 F s Vector 418 Occ=0.000000D+00 E= 9.222565D+00 MO Center= 2.6D-01, -4.4D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.597952 4 C s 271 2.419497 10 C s 188 2.358969 7 C s 101 -0.947033 4 C s 223 0.906501 8 F dxz 93 -0.834656 4 C s 155 -0.809270 6 F s 358 -0.792709 13 C s 275 -0.750006 10 C s 100 -0.719594 4 C pz Vector 419 Occ=0.000000D+00 E= 9.226315D+00 MO Center= 6.8D-02, -1.7D-01, 5.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.664697 10 C s 97 -1.767624 4 C s 358 -1.486825 13 C s 101 1.071809 4 C s 275 -1.039892 10 C s 267 -1.006109 10 C s 242 0.810214 9 F s 213 -0.762030 8 F s 93 0.744512 4 C s 185 -0.748103 7 C px Vector 420 Occ=0.000000D+00 E= 9.241975D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.788733 10 C s 97 1.688201 4 C s 184 -1.472738 7 C s 275 -0.868410 10 C s 457 0.860122 16 F dyz 359 -0.737357 13 C px 399 -0.723267 14 F dyz 420 0.596414 15 F s 267 0.574183 10 C s 101 0.560549 4 C s Vector 421 Occ=0.000000D+00 E= 9.259573D+00 MO Center= 7.4D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.029126 7 C s 275 0.932879 10 C s 455 0.849595 16 F dxz 428 0.749950 15 F dyz 329 0.693350 12 F s 188 -0.631431 7 C s 396 0.576677 14 F dxy 399 -0.570421 14 F dyz 271 -0.543457 10 C s 300 -0.534922 11 F s Vector 422 Occ=0.000000D+00 E= 9.299562D+00 MO Center= -9.6D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.685846 2 C s 97 1.665450 4 C s 271 -1.103144 10 C s 93 -0.734066 4 C s 78 0.716236 3 F dxz 80 -0.704548 3 F dyz 275 0.692640 10 C s 40 0.641653 2 C px 184 -0.644490 7 C s 20 -0.600308 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307838D+00 MO Center= -1.1D+00, 2.5D-01, -6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.124128 10 C s 184 -1.598017 7 C s 358 -1.254360 13 C s 97 1.236465 4 C s 20 -0.688623 1 F dxz 267 -0.579035 10 C s 225 0.556917 8 F dyz 180 0.539576 7 C s 19 -0.520668 1 F dxy 167 -0.473118 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318669D+00 MO Center= 1.8D-01, 1.5D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.627952 7 C s 39 -0.703908 2 C s 274 0.694702 10 C pz 341 -0.638725 12 F dyz 271 -0.599687 10 C s 180 -0.565644 7 C s 97 -0.550692 4 C s 187 0.533313 7 C pz 20 0.529308 1 F dxz 310 -0.519950 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340272D+00 MO Center= 4.4D-01, 1.9D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.134113 7 C s 97 1.050318 4 C s 341 -0.890066 12 F dyz 362 0.622220 13 C s 347 0.576028 12 F dyz 358 -0.576787 13 C s 101 -0.535752 4 C s 180 0.535299 7 C s 225 0.532656 8 F dyz 310 0.527224 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.373985D+00 MO Center= 2.6D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.318125 7 C s 271 1.580741 10 C s 39 -1.557059 2 C s 358 -1.128707 13 C s 180 -1.003286 7 C s 310 0.839725 11 F dxz 267 -0.782958 10 C s 35 0.648614 2 C s 43 -0.573140 2 C s 399 -0.558778 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426254D+00 MO Center= 7.3D-01, -3.4D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.599758 10 C s 184 -2.208734 7 C s 97 -1.518248 4 C s 39 1.273424 2 C s 267 -1.191310 10 C s 180 1.043322 7 C s 310 -0.683165 11 F dxz 399 -0.684261 14 F dyz 358 0.628235 13 C s 198 0.556381 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432298D+00 MO Center= 1.1D-01, 2.9D-01, -6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.168431 4 C s 271 -1.149029 10 C s 184 1.001029 7 C s 275 -0.883384 10 C s 188 -0.872919 7 C s 289 -0.746471 10 C dyz 185 -0.721230 7 C px 55 -0.656131 2 C dxz 310 -0.645098 11 F dxz 115 0.597076 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.456113D+00 MO Center= 7.2D-01, -3.4D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.127622 4 C s 358 1.212650 13 C s 184 -1.118512 7 C s 222 -1.038748 8 F dxy 341 -0.969254 12 F dyz 271 -0.918087 10 C s 93 -0.891904 4 C s 228 0.713517 8 F dxy 347 0.668679 12 F dyz 188 0.594531 7 C s Vector 430 Occ=0.000000D+00 E= 9.514318D+00 MO Center= -5.2D-01, -1.4D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.752773 7 C s 275 -1.248649 10 C s 115 1.107050 4 C dyz 113 -0.844434 4 C dxz 39 -0.774329 2 C s 57 0.687898 2 C dyz 199 0.671574 7 C dxy 271 0.651124 10 C s 200 -0.642561 7 C dxz 55 -0.590520 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550103D+00 MO Center= -7.5D-01, 1.2D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.035702 4 C s 39 -1.979386 2 C s 188 1.920529 7 C s 184 -1.880275 7 C s 101 -1.166135 4 C s 358 -0.983979 13 C s 271 0.912604 10 C s 116 -0.872869 4 C dzz 58 0.777186 2 C dzz 165 -0.762433 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580331D+00 MO Center= 4.3D-01, 4.5D-01, -5.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.877427 10 C s 271 -1.195565 10 C s 101 -1.128316 4 C s 358 1.082291 13 C s 97 0.955373 4 C s 188 -0.879241 7 C s 286 -0.853124 10 C dxy 338 0.838924 12 F dxy 184 0.805916 7 C s 39 -0.765418 2 C s Vector 433 Occ=0.000000D+00 E= 9.603684D+00 MO Center= 1.7D-02, 2.4D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.565388 4 C s 39 -1.113040 2 C s 338 -0.812519 12 F dxy 286 0.772164 10 C dxy 225 -0.763152 8 F dyz 271 -0.765925 10 C s 202 0.695722 7 C dyz 112 -0.642406 4 C dxy 344 0.626759 12 F dxy 267 0.615117 10 C s Vector 434 Occ=0.000000D+00 E= 9.608685D+00 MO Center= -4.5D-01, -2.8D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.186284 4 C s 200 1.008148 7 C dxz 112 -0.909300 4 C dxy 113 0.833761 4 C dxz 93 -0.774388 4 C s 202 -0.723727 7 C dyz 225 0.689743 8 F dyz 289 -0.688957 10 C dyz 39 -0.642381 2 C s 252 -0.561986 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657198D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.351690 13 C s 373 -1.290028 13 C dxy 396 0.942155 14 F dxy 416 0.917257 15 F s 372 -0.881485 13 C dxx 402 -0.755599 14 F dxy 290 0.722167 10 C dzz 287 0.680283 10 C dxz 426 -0.632014 15 F dxz 419 -0.587937 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674523D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.222995 13 C dyz 455 1.014914 16 F dxz 289 0.865478 10 C dyz 399 -0.853490 14 F dyz 461 -0.852425 16 F dxz 445 0.820707 16 F s 387 -0.804195 14 F s 184 0.784839 7 C s 287 -0.718676 10 C dxz 405 0.712491 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737275D+00 MO Center= -4.3D-02, -7.5D-02, 5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.699977 13 C s 184 2.747832 7 C s 271 -2.389698 10 C s 275 2.279353 10 C s 97 -1.600337 4 C s 362 -1.531044 13 C s 39 1.478182 2 C s 375 -1.354982 13 C dyy 101 -1.309616 4 C s 372 -1.256335 13 C dxx Vector 438 Occ=0.000000D+00 E= 9.756771D+00 MO Center= -6.0D-01, 2.9D-01, 5.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.707467 13 C s 39 -2.980248 2 C s 275 2.040439 10 C s 97 1.528145 4 C s 271 -1.444268 10 C s 362 -1.332201 13 C s 375 -1.311433 13 C dyy 68 -1.291561 3 F s 372 -1.240359 13 C dxx 387 1.114719 14 F s Vector 439 Occ=0.000000D+00 E= 9.775508D+00 MO Center= -1.3D+00, 1.6D+00, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.063957 1 F s 101 1.691143 4 C s 42 -1.618671 2 C pz 68 -1.624279 3 F s 100 -1.260946 4 C pz 38 -1.142017 2 C pz 43 -1.141204 2 C s 188 1.133217 7 C s 22 -1.121185 1 F dyz 57 -1.113050 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798374D+00 MO Center= 3.6D-01, -1.2D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.027445 11 F s 275 -1.741378 10 C s 362 1.675140 13 C s 188 -1.619925 7 C s 155 1.464338 6 F s 329 -1.449417 12 F s 273 1.333110 10 C py 126 -1.235594 5 F s 43 1.183939 2 C s 304 1.178674 11 F s Vector 441 Occ=0.000000D+00 E= 9.805178D+00 MO Center= 3.7D-01, 2.3D-01, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.626554 12 F s 273 -1.779762 10 C py 126 -1.727801 5 F s 242 1.508410 9 F s 100 1.454258 4 C pz 331 -1.371357 12 F py 155 1.246453 6 F s 186 -1.243195 7 C py 213 -1.247530 8 F s 416 1.216060 15 F s Vector 442 Occ=0.000000D+00 E= 9.819733D+00 MO Center= 1.1D-01, -5.1D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.560782 10 C s 126 2.045317 5 F s 300 1.751098 11 F s 416 1.470558 15 F s 272 -1.244586 10 C px 100 -1.224578 4 C pz 285 -1.174980 10 C dxx 184 -1.093213 7 C s 101 -1.085433 4 C s 288 -1.066950 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835124D+00 MO Center= 2.8D-01, -9.6D-01, -7.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.917881 8 F s 186 2.351977 7 C py 39 -1.866838 2 C s 271 -1.800013 10 C s 242 -1.649186 9 F s 97 1.594073 4 C s 215 1.510960 8 F py 155 1.216042 6 F s 201 -1.221169 7 C dyy 184 1.196654 7 C s Vector 444 Occ=0.000000D+00 E= 9.849912D+00 MO Center= -1.7D-01, -4.2D-01, 3.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.989994 4 C s 155 1.954208 6 F s 387 1.694103 14 F s 360 1.533502 13 C py 116 -1.127767 4 C dzz 271 -1.125746 10 C s 68 1.106980 3 F s 445 -1.089886 16 F s 300 -1.056681 11 F s 389 0.953664 14 F py Vector 445 Occ=0.000000D+00 E= 9.857444D+00 MO Center= 7.2D-01, -1.7D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.375095 7 C s 242 2.657205 9 F s 358 -2.127485 13 C s 416 -1.986050 15 F s 187 1.696355 7 C pz 359 1.696818 13 C px 203 -1.351926 7 C dzz 43 1.310948 2 C s 101 -1.317172 4 C s 449 1.272758 16 F s Vector 446 Occ=0.000000D+00 E= 9.868508D+00 MO Center= 4.4D-01, -3.9D-01, 3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.136166 7 C s 184 -1.698050 7 C s 213 -1.699699 8 F s 445 1.662925 16 F s 271 1.526379 10 C s 242 -1.301373 9 F s 300 1.216593 11 F s 362 -1.043368 13 C s 201 0.981446 7 C dyy 359 0.980654 13 C px Vector 447 Occ=0.000000D+00 E= 9.878405D+00 MO Center= 7.0D-01, -2.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.490740 10 C s 275 -2.168949 10 C s 97 -2.142141 4 C s 300 1.870844 11 F s 387 1.840471 14 F s 329 1.452052 12 F s 155 -1.350209 6 F s 285 -1.314128 10 C dxx 272 -1.285995 10 C px 358 -1.236413 13 C s Vector 448 Occ=0.000000D+00 E= 2.298693D+01 MO Center= -8.6D-01, 1.1D+00, -5.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.547574 10 C s 64 5.473723 3 F s 101 -4.734326 4 C s 188 4.231181 7 C s 6 -4.177712 1 F s 68 3.810698 3 F s 10 -3.010321 1 F s 383 2.805515 14 F s 362 2.634346 13 C s 43 2.430805 2 C s Vector 449 Occ=0.000000D+00 E= 2.302366D+01 MO Center= 1.2D+00, 3.6D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.806719 15 F s 416 5.063206 15 F s 441 -3.835517 16 F s 445 -2.804621 16 F s 424 -2.750338 15 F dxx 427 -2.736375 15 F dyy 429 -2.747208 15 F dzz 275 -2.476863 10 C s 296 2.404242 11 F s 433 -2.328136 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305912D+01 MO Center= 1.8D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.568258 14 F s 101 -4.948604 4 C s 387 4.191391 14 F s 441 -3.295622 16 F s 412 -2.714286 15 F s 64 -2.625719 3 F s 6 2.511278 1 F s 445 -2.392860 16 F s 395 -2.251534 14 F dxx 398 -2.256816 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316902D+01 MO Center= -1.7D-01, -2.6D-01, -9.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.383558 6 F s 296 4.308824 11 F s 155 4.174206 6 F s 188 -3.395018 7 C s 300 3.352324 11 F s 64 -2.997374 3 F s 101 2.877347 4 C s 122 -2.211935 5 F s 163 -2.184567 6 F dxx 168 -2.189066 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.323910D+01 MO Center= -4.5D-02, 7.0D-02, -9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.899919 9 F s 242 4.366812 9 F s 6 3.775295 1 F s 209 -3.574733 8 F s 213 -3.217040 8 F s 10 2.792983 1 F s 43 2.667707 2 C s 64 2.334572 3 F s 250 -2.027919 9 F dxx 253 -2.024629 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327187D+01 MO Center= 3.3D-01, 2.1D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.562460 11 F s 300 4.021089 11 F s 64 3.222050 3 F s 325 -3.179419 12 F s 329 -2.820958 12 F s 151 -2.758848 6 F s 43 2.643533 2 C s 122 2.627584 5 F s 68 2.575260 3 F s 126 2.492702 5 F s Vector 454 Occ=0.000000D+00 E= 2.330616D+01 MO Center= -1.3D-01, -2.0D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.798518 1 F s 209 3.690810 8 F s 383 3.608988 14 F s 275 -3.544008 10 C s 213 3.359251 8 F s 10 3.252990 1 F s 441 3.145470 16 F s 387 2.959767 14 F s 362 2.688645 13 C s 188 2.572665 7 C s Vector 455 Occ=0.000000D+00 E= 2.337555D+01 MO Center= -5.7D-04, -8.6D-02, 7.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.922166 16 F s 445 4.100412 16 F s 383 3.212611 14 F s 238 3.170515 9 F s 6 -2.971097 1 F s 242 2.942661 9 F s 362 2.724572 13 C s 387 2.697014 14 F s 10 -2.362732 1 F s 209 -2.321202 8 F s Vector 456 Occ=0.000000D+00 E= 2.348543D+01 MO Center= 1.1D-02, -5.6D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.646010 7 C s 101 -10.365355 4 C s 275 -7.925212 10 C s 209 4.095697 8 F s 122 -3.936117 5 F s 238 3.834118 9 F s 126 -3.437151 5 F s 213 3.398263 8 F s 242 3.136592 9 F s 325 -2.877312 12 F s Vector 457 Occ=0.000000D+00 E= 2.351866D+01 MO Center= -2.4D-01, -1.4D-01, -2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.358737 10 C s 101 10.836459 4 C s 43 -6.433482 2 C s 122 4.993227 5 F s 126 4.726071 5 F s 362 4.519805 13 C s 325 -4.068097 12 F s 329 -3.795860 12 F s 188 3.107497 7 C s 151 3.071732 6 F s Vector 458 Occ=0.000000D+00 E= 2.355041D+01 MO Center= 5.8D-01, 6.2D-02, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.292687 7 C s 275 6.358100 10 C s 362 -6.132093 13 C s 325 4.640494 12 F s 329 4.454966 12 F s 184 -4.014256 7 C s 209 3.703579 8 F s 213 3.690911 8 F s 242 3.470355 9 F s 238 3.452225 9 F s Vector 459 Occ=0.000000D+00 E= 3.558353D+01 MO Center= -8.3D-01, 3.3D-01, -7.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.715097 2 C s 97 6.867087 4 C s 184 6.101514 7 C s 35 3.363504 2 C s 358 3.253341 13 C s 271 3.221855 10 C s 31 -3.033242 2 C s 56 -2.279426 2 C dyy 93 2.289620 4 C s 53 -2.249658 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579201D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.069369 10 C s 39 -7.917605 2 C s 358 6.207781 13 C s 184 3.908260 7 C s 263 -2.867032 10 C s 267 2.680796 10 C s 290 -2.598050 10 C dzz 31 2.525446 2 C s 354 2.471818 13 C s 97 -2.437942 4 C s Vector 461 Occ=0.000000D+00 E= 3.601186D+01 MO Center= -2.5D-01, -8.2D-02, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.376624 13 C s 97 -8.807194 4 C s 39 8.116731 2 C s 184 -3.757840 7 C s 350 -3.092812 13 C s 375 -2.910327 13 C dyy 377 -2.912334 13 C dzz 372 -2.882372 13 C dxx 89 2.519877 4 C s 111 2.431462 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635779D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.759398 4 C s 358 8.182147 13 C s 184 -6.879490 7 C s 39 -5.498547 2 C s 271 -5.192351 10 C s 89 -3.164855 4 C s 116 -3.028334 4 C dzz 114 -2.957426 4 C dyy 111 -2.920835 4 C dxx 93 2.412933 4 C s Vector 463 Occ=0.000000D+00 E= 3.638721D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.269688 7 C s 271 -11.963910 10 C s 358 4.791870 13 C s 39 -3.341545 2 C s 176 -3.227739 7 C s 97 -3.137826 4 C s 201 -3.134970 7 C dyy 198 -3.107884 7 C dxx 203 -3.066988 7 C dzz 263 3.069276 10 C s Vector 464 Occ=0.000000D+00 E= 8.518063D+01 MO Center= -8.4D-01, 1.2D+00, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.991155 10 C s 101 4.240902 4 C s 188 -3.634946 7 C s 64 -3.547839 3 F s 68 -3.452053 3 F s 60 2.881308 3 F s 6 2.675581 1 F s 10 2.669366 1 F s 362 -2.523411 13 C s 43 -2.213949 2 C s Vector 465 Occ=0.000000D+00 E= 8.529077D+01 MO Center= 1.0D+00, 5.1D-02, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.052241 15 F s 412 3.870289 15 F s 408 -3.165307 15 F s 275 -3.135889 10 C s 445 -2.698171 16 F s 441 -2.614640 16 F s 437 2.145171 16 F s 188 2.079184 7 C s 407 2.071840 15 F s 300 1.746900 11 F s Vector 466 Occ=0.000000D+00 E= 8.542269D+01 MO Center= 2.8D-01, -5.3D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.065593 4 C s 387 -3.742836 14 F s 383 -3.539951 14 F s 379 2.899595 14 F s 416 2.177481 15 F s 43 -2.141705 2 C s 412 2.067148 15 F s 445 1.979691 16 F s 441 1.954674 16 F s 378 -1.895170 14 F s Vector 467 Occ=0.000000D+00 E= 8.579072D+01 MO Center= -2.1D-01, -2.3D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.699241 6 F s 151 3.372357 6 F s 300 2.903777 11 F s 147 -2.758864 6 F s 296 2.642696 11 F s 188 -2.471099 7 C s 292 -2.163512 11 F s 101 1.955402 4 C s 68 -1.855995 3 F s 64 -1.829415 3 F s Vector 468 Occ=0.000000D+00 E= 8.609853D+01 MO Center= -3.1D-01, 4.3D-01, -8.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.459588 9 F s 43 3.216921 2 C s 10 2.885443 1 F s 6 2.710512 1 F s 238 2.703016 9 F s 68 2.350961 3 F s 234 -2.268335 9 F s 2 -2.185706 1 F s 213 -2.148613 8 F s 64 2.069513 3 F s Vector 469 Occ=0.000000D+00 E= 8.620678D+01 MO Center= 4.5D-01, 7.9D-04, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.548195 11 F s 296 2.819550 11 F s 329 -2.579230 12 F s 43 2.436250 2 C s 292 -2.348520 11 F s 155 -2.311126 6 F s 126 2.132335 5 F s 325 -2.019312 12 F s 213 1.947623 8 F s 68 1.924943 3 F s Vector 470 Occ=0.000000D+00 E= 8.637542D+01 MO Center= -5.3D-02, -2.6D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.909314 10 C s 213 -3.422496 8 F s 10 -3.039402 1 F s 209 -2.633635 8 F s 362 -2.577766 13 C s 6 -2.509359 1 F s 188 -2.386581 7 C s 387 -2.251245 14 F s 205 2.203194 8 F s 2 2.073131 1 F s Vector 471 Occ=0.000000D+00 E= 8.655001D+01 MO Center= 1.7D-01, -2.1D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.075010 16 F s 441 3.470593 16 F s 362 3.014315 13 C s 242 2.873575 9 F s 437 -2.831730 16 F s 387 2.520752 14 F s 238 2.222141 9 F s 383 2.163143 14 F s 188 2.117337 7 C s 101 -2.106618 4 C s Vector 472 Occ=0.000000D+00 E= 8.692077D+01 MO Center= 3.1D-02, -5.4D-01, -6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.271145 7 C s 101 -9.892648 4 C s 275 -7.892698 10 C s 126 -3.044627 5 F s 213 2.988805 8 F s 242 2.673176 9 F s 209 2.607277 8 F s 122 -2.472521 5 F s 238 2.378597 9 F s 329 -2.244801 12 F s Vector 473 Occ=0.000000D+00 E= 8.706664D+01 MO Center= -1.2D-01, -3.6D-02, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.549602 10 C s 101 10.783322 4 C s 43 -5.888627 2 C s 362 4.794873 13 C s 126 4.159471 5 F s 329 -3.810053 12 F s 122 3.101493 5 F s 325 -2.882920 12 F s 118 -2.584543 5 F s 271 2.596822 10 C s Vector 474 Occ=0.000000D+00 E= 8.721325D+01 MO Center= 4.5D-01, -9.1D-02, -3.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.792965 7 C s 362 -5.383997 13 C s 275 4.828747 10 C s 184 -3.938082 7 C s 329 3.787568 12 F s 213 3.511078 8 F s 242 3.422037 9 F s 43 -3.307934 2 C s 325 2.715001 12 F s 126 2.624828 5 F s center of mass -------------- x = 0.03786854 y = -0.00312359 z = 0.03247140 moments of inertia (a.u.) ------------------ 3447.009364087089 320.721814251137 -778.455332649518 320.721814251137 3950.493689201070 225.213774189897 -778.455332649518 225.213774189897 2945.135567401488 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.685311 -1.183804 -1.183804 1.682297 1 0 1 0 0.109334 -0.350472 -0.350472 0.810278 1 0 0 1 -0.078779 -1.301155 -1.301155 2.523532 2 2 0 0 -60.249899 -449.503670 -449.503670 838.757441 2 1 1 0 -1.516575 79.341720 79.341720 -160.200015 2 1 0 1 1.939292 -189.350164 -189.350164 380.639620 2 0 2 0 -65.706162 -324.246746 -324.246746 582.787331 2 0 1 1 -0.606985 55.083225 55.083225 -110.773435 2 0 0 2 -65.195582 -565.023205 -565.023205 1064.850827 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.991589 3.439328 0.266533 0.000023 0.000073 0.000014 2 C -3.273899 2.241243 -1.971843 -0.000217 -0.000122 -0.000058 3 F -2.053900 3.569569 -3.780323 0.000080 -0.000092 0.000098 4 C -2.222573 -0.475599 -1.826008 0.000016 -0.000245 -0.000201 5 F -3.413930 -1.668440 0.097363 0.000097 0.000181 0.000070 6 F -2.907661 -1.620510 -4.014267 0.000017 0.000033 0.000032 7 C 0.680886 -0.933610 -1.559952 -0.000075 0.000089 -0.000170 8 F 1.011350 -3.464366 -1.575745 0.000047 0.000159 -0.000054 9 F 1.809362 0.040015 -3.628144 -0.000126 0.000074 0.000134 10 C 2.176953 0.141429 0.757339 0.000363 -0.000202 0.000247 11 F 4.582716 -0.649073 0.449169 -0.000109 -0.000162 0.000076 12 F 2.134973 2.684336 0.651416 -0.000011 0.000075 -0.000087 13 C 1.362465 -0.669128 3.468714 -0.000184 -0.000058 -0.000124 14 F 1.214813 -3.179076 3.648344 0.000036 0.000122 -0.000052 15 F 3.098948 0.162205 5.100228 0.000018 0.000065 -0.000013 16 F -0.860806 0.336325 4.090935 -0.000001 0.000001 0.000071 17 H -5.279176 2.131446 -2.435537 0.000026 0.000009 0.000016 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.46 | ---------------------------------------- | WALL | 0.01 | 4.50 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -1289.81925472 -1.0D-05 0.00015 0.00005 0.00689 0.02202 297.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35178 0.00005 2 Stretch 2 3 1.35157 -0.00008 3 Stretch 2 4 1.54351 -0.00009 4 Stretch 2 17 1.09070 -0.00003 5 Stretch 4 5 1.35345 -0.00008 6 Stretch 4 6 1.35625 -0.00005 7 Stretch 4 7 1.56180 -0.00006 8 Stretch 7 8 1.35061 -0.00015 9 Stretch 7 9 1.34902 -0.00014 10 Stretch 7 10 1.56656 0.00009 11 Stretch 10 11 1.34993 -0.00006 12 Stretch 10 12 1.34700 0.00008 13 Stretch 10 13 1.55833 -0.00011 14 Stretch 13 14 1.33389 -0.00013 15 Stretch 13 15 1.33541 0.00003 16 Stretch 13 16 1.33254 0.00002 17 Bend 1 2 3 108.88900 -0.00000 18 Bend 1 2 4 110.68390 0.00005 19 Bend 1 2 17 109.24679 -0.00001 20 Bend 2 4 5 107.70492 -0.00004 21 Bend 2 4 6 106.08460 -0.00003 22 Bend 2 4 7 120.24100 0.00006 23 Bend 3 2 4 110.34395 -0.00011 24 Bend 3 2 17 109.45888 0.00005 25 Bend 4 2 17 108.19799 0.00003 26 Bend 4 7 8 106.30161 -0.00003 27 Bend 4 7 9 107.64237 -0.00003 28 Bend 4 7 10 120.75513 0.00009 29 Bend 5 4 6 108.01213 0.00004 30 Bend 5 4 7 108.54643 -0.00003 31 Bend 6 4 7 105.70054 -0.00000 32 Bend 7 10 11 105.63464 0.00000 33 Bend 7 10 12 108.77620 -0.00003 34 Bend 7 10 13 118.75000 0.00000 35 Bend 8 7 9 108.44318 0.00002 36 Bend 8 7 10 107.42701 -0.00004 37 Bend 9 7 10 105.82205 -0.00001 38 Bend 10 13 14 110.84796 -0.00005 39 Bend 10 13 15 108.31667 -0.00005 40 Bend 10 13 16 111.21085 0.00008 41 Bend 11 10 12 108.66874 0.00003 42 Bend 11 10 13 106.66474 -0.00002 43 Bend 12 10 13 107.98243 0.00001 44 Bend 14 13 15 108.79963 0.00004 45 Bend 14 13 16 109.16299 0.00000 46 Bend 15 13 16 108.43611 -0.00002 47 Torsion 1 2 4 5 56.17217 0.00000 48 Torsion 1 2 4 6 171.63125 0.00002 49 Torsion 1 2 4 7 -68.75868 0.00003 50 Torsion 2 4 7 8 -177.80593 0.00001 51 Torsion 2 4 7 9 -61.77269 0.00000 52 Torsion 2 4 7 10 59.70579 0.00003 53 Torsion 3 2 4 5 176.77273 -0.00004 54 Torsion 3 2 4 6 -67.76819 -0.00002 55 Torsion 3 2 4 7 51.84189 -0.00001 56 Torsion 4 7 10 11 178.16863 -0.00007 57 Torsion 4 7 10 12 -65.32998 -0.00004 58 Torsion 4 7 10 13 58.61784 -0.00005 59 Torsion 5 4 2 17 -63.49870 -0.00003 60 Torsion 5 4 7 8 57.66058 0.00004 61 Torsion 5 4 7 9 173.69381 0.00004 62 Torsion 5 4 7 10 -64.82771 0.00006 63 Torsion 6 4 2 17 51.96038 -0.00001 64 Torsion 6 4 7 8 -58.00419 0.00000 65 Torsion 6 4 7 9 58.02904 0.00000 66 Torsion 6 4 7 10 179.50752 0.00003 67 Torsion 7 4 2 17 171.57046 0.00000 68 Torsion 7 10 13 14 51.80740 0.00002 69 Torsion 7 10 13 15 171.10254 0.00001 70 Torsion 7 10 13 16 -69.83210 0.00000 71 Torsion 8 7 10 11 56.22174 -0.00005 72 Torsion 8 7 10 12 172.72313 -0.00003 73 Torsion 8 7 10 13 -63.32906 -0.00004 74 Torsion 9 7 10 11 -59.47426 -0.00005 75 Torsion 9 7 10 12 57.02712 -0.00003 76 Torsion 9 7 10 13 -179.02506 -0.00004 77 Torsion 11 10 13 14 -67.21151 0.00003 78 Torsion 11 10 13 15 52.08363 0.00002 79 Torsion 11 10 13 16 171.14899 0.00001 80 Torsion 12 10 13 14 176.14414 -0.00001 81 Torsion 12 10 13 15 -64.56072 -0.00002 82 Torsion 12 10 13 16 54.50464 -0.00003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 298.5 Time prior to 1st pass: 298.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192511222 -2.78D+03 3.72D-05 3.31D-05 300.4 d= 0,ls=0.0,diis 2 -1289.8192564836 -5.36D-06 2.71D-06 8.90D-07 302.3 d= 0,ls=0.0,diis 3 -1289.8192564481 3.55D-08 1.46D-06 1.70D-06 304.1 Total DFT energy = -1289.819256448109 One electron energy = -4755.734050724193 Coulomb energy = 2119.370141258599 Exchange-Corr. energy = -142.667338087803 Nuclear repulsion energy = 1489.211991105289 Numeric. integr. density = 130.000014702953 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475958D+01 MO Center= 6.4D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548723 14 F s 379 0.466844 14 F s 387 0.027529 14 F s Vector 2 Occ=2.000000D+00 E=-2.475956D+01 MO Center= -4.6D-01, 1.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548730 16 F s 437 0.466803 16 F s 445 0.028088 16 F s Vector 3 Occ=2.000000D+00 E=-2.475745D+01 MO Center= 1.6D+00, 8.8D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466896 15 F s 275 -0.026291 10 C s 416 0.026354 15 F s Vector 4 Occ=2.000000D+00 E=-2.475694D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056479 10 C s 329 0.031921 12 F s 362 -0.028638 13 C s Vector 5 Occ=2.000000D+00 E=-2.475607D+01 MO Center= -1.8D+00, -8.8D-01, 5.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466701 5 F s 101 0.057796 4 C s 126 0.031664 5 F s 43 -0.028613 2 C s Vector 6 Occ=2.000000D+00 E=-2.475420D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042844 10 C s 300 0.029774 11 F s Vector 7 Occ=2.000000D+00 E=-2.475299D+01 MO Center= 5.3D-01, -1.8D+00, -8.3D-01, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548699 8 F s 205 0.466668 8 F s 188 0.052995 7 C s 213 0.031655 8 F s Vector 8 Occ=2.000000D+00 E=-2.475294D+01 MO Center= -1.5D+00, -8.6D-01, -2.1D+00, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548686 6 F s 147 0.466741 6 F s 101 0.044706 4 C s 155 0.029517 6 F s Vector 9 Occ=2.000000D+00 E=-2.475286D+01 MO Center= 9.6D-01, 2.0D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051893 7 C s 242 0.031632 9 F s Vector 10 Occ=2.000000D+00 E=-2.474135D+01 MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027122 1 F s Vector 11 Occ=2.000000D+00 E=-2.474095D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466890 3 F s 68 0.026119 3 F s Vector 12 Occ=2.000000D+00 E=-1.047918D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453210 13 C s 358 0.100197 13 C s 377 -0.026075 13 C dzz 375 -0.025310 13 C dyy 372 -0.025085 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042378D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556450 10 C s 263 0.445799 10 C s 175 0.100630 7 C s 271 0.100377 10 C s 176 0.080708 7 C s 290 -0.027087 10 C dzz 285 -0.025670 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042328D+01 MO Center= 3.9D-01, -4.8D-01, -7.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556425 7 C s 176 0.445723 7 C s 262 -0.100697 10 C s 184 0.100080 7 C s 263 -0.080568 10 C s 198 -0.026455 7 C dxx 203 -0.025896 7 C dzz 201 -0.025311 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041645D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565426 4 C s 89 0.452981 4 C s 97 0.106084 4 C s 111 -0.027089 4 C dxx 114 -0.026878 4 C dyy 116 -0.026264 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039498D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091692 2 C s Vector 17 Occ=2.000000D+00 E=-1.368238D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280549 16 F s 383 0.275702 14 F s 412 0.274524 15 F s 445 0.216938 16 F s 387 0.213877 14 F s 354 0.210199 13 C s 416 0.207083 15 F s 296 0.097953 11 F s 325 0.098139 12 F s 437 -0.094663 16 F s Vector 18 Occ=2.000000D+00 E=-1.341381D+00 MO Center= 1.1D-01, -4.9D-01, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241807 9 F s 209 0.239037 8 F s 242 0.200215 9 F s 213 0.198728 8 F s 151 0.196728 6 F s 122 0.188902 5 F s 155 0.162354 6 F s 126 0.156559 5 F s 180 0.150872 7 C s 296 0.149871 11 F s Vector 19 Occ=2.000000D+00 E=-1.326621D+00 MO Center= 6.8D-02, -2.7D-03, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262023 12 F s 296 -0.255582 11 F s 122 0.249189 5 F s 151 0.227386 6 F s 329 -0.205021 12 F s 300 -0.201048 11 F s 126 0.196850 5 F s 155 0.181820 6 F s 101 0.140277 4 C s 267 -0.127525 10 C s Vector 20 Occ=2.000000D+00 E=-1.312463D+00 MO Center= 1.5D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263296 8 F s 238 0.238130 9 F s 325 -0.217633 12 F s 6 -0.203176 1 F s 213 0.195159 8 F s 64 -0.184521 3 F s 242 0.182291 9 F s 329 -0.159483 12 F s 10 -0.154502 1 F s 296 -0.152092 11 F s Vector 21 Occ=2.000000D+00 E=-1.304756D+00 MO Center= -1.1D+00, 8.9D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.306930 3 F s 6 0.301296 1 F s 68 0.226814 3 F s 10 0.223308 1 F s 122 -0.208372 5 F s 151 -0.171710 6 F s 126 -0.152385 5 F s 238 0.138651 9 F s 35 0.124488 2 C s 155 -0.122330 6 F s Vector 22 Occ=2.000000D+00 E=-1.278901D+00 MO Center= 4.2D-01, -4.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.395076 16 F s 383 -0.337034 14 F s 445 0.276779 16 F s 387 -0.231544 14 F s 296 -0.178087 11 F s 325 0.153369 12 F s 437 -0.130723 16 F s 300 -0.125289 11 F s 379 0.111301 14 F s 329 0.106728 12 F s Vector 23 Occ=2.000000D+00 E=-1.274045D+00 MO Center= 1.1D+00, -3.3D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470570 15 F s 416 0.328699 15 F s 383 -0.282676 14 F s 387 -0.202454 14 F s 441 -0.162731 16 F s 408 -0.155302 15 F s 445 -0.115031 16 F s 275 -0.107601 10 C s 407 -0.100931 15 F s 379 0.093573 14 F s Vector 24 Occ=2.000000D+00 E=-1.268533D+00 MO Center= -1.5D-01, -5.9D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277203 6 F s 209 -0.256179 8 F s 122 -0.229424 5 F s 238 0.229946 9 F s 155 0.207825 6 F s 213 -0.190377 8 F s 242 0.174383 9 F s 126 -0.168853 5 F s 296 -0.160924 11 F s 325 0.146057 12 F s Vector 25 Occ=2.000000D+00 E=-1.264789D+00 MO Center= 3.9D-01, -2.2D-02, 5.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.314035 11 F s 325 -0.272662 12 F s 151 0.238675 6 F s 300 0.224616 11 F s 122 -0.216663 5 F s 329 -0.197316 12 F s 441 0.183608 16 F s 155 0.163761 6 F s 126 -0.155239 5 F s 445 0.130610 16 F s Vector 26 Occ=2.000000D+00 E=-1.261087D+00 MO Center= 3.9D-01, -5.5D-01, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.322868 8 F s 238 -0.323876 9 F s 213 0.237024 8 F s 242 -0.236748 9 F s 122 -0.194456 5 F s 325 0.188106 12 F s 151 0.173514 6 F s 296 -0.167822 11 F s 126 -0.145100 5 F s 329 0.141538 12 F s Vector 27 Occ=2.000000D+00 E=-1.249175D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400492 3 F s 6 0.394474 1 F s 68 -0.277049 3 F s 10 0.275314 1 F s 60 0.131909 3 F s 151 0.132250 6 F s 2 -0.130093 1 F s 122 -0.127121 5 F s 155 0.097247 6 F s 126 -0.096304 5 F s Vector 28 Occ=2.000000D+00 E=-8.603708D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288453 7 C s 267 0.265233 10 C s 93 0.243893 4 C s 275 -0.187853 10 C s 101 -0.157857 4 C s 43 0.150613 2 C s 362 0.145395 13 C s 354 0.135808 13 C s 35 0.121063 2 C s 209 -0.121371 8 F s Vector 29 Occ=2.000000D+00 E=-8.215949D-01 MO Center= -2.9D-01, 1.3D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274842 4 C s 267 -0.254477 10 C s 35 0.240827 2 C s 354 -0.218667 13 C s 101 -0.184238 4 C s 275 0.174299 10 C s 151 -0.119539 6 F s 296 0.108499 11 F s 122 -0.104723 5 F s 155 -0.102495 6 F s Vector 30 Occ=2.000000D+00 E=-7.756332D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.323203 7 C s 180 0.294220 7 C s 35 -0.254080 2 C s 354 -0.248875 13 C s 362 0.199458 13 C s 238 -0.114637 9 F s 209 -0.113368 8 F s 270 -0.111792 10 C pz 213 -0.104840 8 F s 412 0.104040 15 F s Vector 31 Occ=2.000000D+00 E=-7.337540D-01 MO Center= 4.0D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.466792 10 C s 101 -0.343430 4 C s 362 -0.315367 13 C s 354 0.241508 13 C s 43 0.219830 2 C s 267 -0.200927 10 C s 35 -0.199686 2 C s 93 0.182944 4 C s 181 -0.123938 7 C px 412 -0.098788 15 F s Vector 32 Occ=2.000000D+00 E=-6.962052D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452679 7 C s 101 0.416480 4 C s 275 0.347757 10 C s 93 -0.170316 4 C s 180 0.168241 7 C s 362 -0.158690 13 C s 43 -0.148105 2 C s 354 0.141281 13 C s 267 -0.137728 10 C s 35 0.127464 2 C s Vector 33 Occ=2.000000D+00 E=-6.636154D-01 MO Center= -4.0D-03, -9.7D-02, 4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.282629 4 C s 188 -0.253867 7 C s 275 0.194725 10 C s 43 -0.186786 2 C s 270 0.132024 10 C pz 357 -0.117503 13 C pz 94 0.112558 4 C px 35 0.110374 2 C s 125 0.109877 5 F pz 93 -0.107573 4 C s Vector 34 Occ=2.000000D+00 E=-6.538440D-01 MO Center= 8.7D-01, -1.4D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.196021 7 C s 362 -0.194292 13 C s 275 0.147969 10 C s 413 0.134117 15 F px 415 0.116629 15 F pz 268 -0.114083 10 C px 412 0.112103 15 F s 357 -0.110768 13 C pz 416 0.106626 15 F s 327 0.105455 12 F py Vector 35 Occ=2.000000D+00 E=-6.514759D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.334408 7 C s 275 -0.282612 10 C s 442 0.188023 16 F px 327 -0.143162 12 F py 446 0.141195 16 F px 385 -0.136296 14 F py 356 0.134894 13 C py 438 0.130796 16 F px 362 0.124013 13 C s 445 -0.123757 16 F s Vector 36 Occ=2.000000D+00 E=-6.406268D-01 MO Center= -3.1D-01, -4.1D-01, -3.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.397804 4 C s 43 -0.276252 2 C s 211 -0.162185 8 F py 125 0.132999 5 F pz 97 0.128152 4 C s 215 -0.128638 8 F py 385 0.122316 14 F py 442 -0.120041 16 F px 182 0.115715 7 C py 207 -0.112674 8 F py Vector 37 Occ=2.000000D+00 E=-6.339737D-01 MO Center= -1.5D-01, 1.6D-01, -4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.336569 7 C s 275 -0.325411 10 C s 9 -0.131485 1 F pz 37 0.130794 2 C py 184 0.126796 7 C s 39 -0.120480 2 C s 95 -0.116767 4 C py 385 0.115435 14 F py 13 -0.106577 1 F pz 356 -0.096765 13 C py Vector 38 Occ=2.000000D+00 E=-6.309926D-01 MO Center= -3.7D-01, -2.0D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.184689 4 C s 96 -0.152636 4 C pz 154 0.118408 6 F pz 413 0.117604 15 F px 153 0.114896 6 F py 355 -0.107074 13 C px 123 -0.105973 5 F px 415 0.105593 15 F pz 416 0.102485 15 F s 92 -0.101199 4 C pz Vector 39 Occ=2.000000D+00 E=-6.132567D-01 MO Center= -2.7D-01, 3.3D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.218545 10 C s 67 0.125877 3 F pz 183 0.110857 7 C pz 124 -0.110021 5 F py 327 0.109942 12 F py 38 -0.104599 2 C pz 154 0.105041 6 F pz 43 -0.102586 2 C s 362 -0.102177 13 C s 68 -0.100736 3 F s Vector 40 Occ=2.000000D+00 E=-6.089543D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.224638 11 F px 301 0.165224 11 F px 293 0.154895 11 F px 268 -0.153879 10 C px 101 -0.138672 4 C s 327 -0.133469 12 F py 300 0.125161 11 F s 275 0.121969 10 C s 43 0.110212 2 C s 264 -0.101933 10 C px Vector 41 Occ=2.000000D+00 E=-6.011929D-01 MO Center= -6.1D-02, -9.9D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227190 4 C s 241 -0.183293 9 F pz 211 0.181382 8 F py 188 -0.149499 7 C s 9 0.136843 1 F pz 245 -0.134475 9 F pz 182 -0.130792 7 C py 215 0.129452 8 F py 275 -0.128646 10 C s 237 -0.126512 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893574D-01 MO Center= -8.4D-01, 7.1D-01, -9.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192886 2 C px 67 0.169159 3 F pz 7 0.153082 1 F px 43 -0.150787 2 C s 71 0.134680 3 F pz 39 -0.131497 2 C s 32 0.130351 2 C px 11 0.129534 1 F px 211 0.127179 8 F py 188 -0.120422 7 C s Vector 43 Occ=2.000000D+00 E=-5.872767D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197809 7 C s 9 -0.176184 1 F pz 38 0.164692 2 C pz 65 0.141313 3 F px 275 -0.141276 10 C s 154 0.140377 6 F pz 8 -0.133313 1 F py 13 -0.131954 1 F pz 96 -0.127059 4 C pz 5 -0.121171 1 F pz Vector 44 Occ=2.000000D+00 E=-5.286989D-01 MO Center= 1.2D+00, -9.4D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.344787 10 C s 188 -0.269196 7 C s 101 0.200467 4 C s 326 0.194693 12 F px 362 -0.181675 13 C s 330 0.171208 12 F px 415 -0.162009 15 F pz 298 0.159692 11 F py 302 0.137670 11 F py 322 0.136548 12 F px Vector 45 Occ=2.000000D+00 E=-5.223099D-01 MO Center= -3.4D-03, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.213843 4 C s 444 0.165942 16 F pz 299 0.159632 11 F pz 43 -0.158223 2 C s 152 -0.156229 6 F px 448 0.150230 16 F pz 239 -0.143929 9 F px 123 -0.142656 5 F px 303 0.138904 11 F pz 127 -0.130993 5 F px Vector 46 Occ=2.000000D+00 E=-5.152104D-01 MO Center= 8.2D-02, -3.9D-01, 9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.512113 7 C s 101 -0.313878 4 C s 275 -0.254950 10 C s 384 -0.198979 14 F px 388 -0.166593 14 F px 278 0.152511 10 C pz 443 -0.150977 16 F py 444 0.149952 16 F pz 328 0.141952 12 F pz 380 -0.138558 14 F px Vector 47 Occ=2.000000D+00 E=-5.148732D-01 MO Center= 7.1D-01, -4.1D-01, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.215784 14 F pz 414 -0.195003 15 F py 390 0.179350 14 F pz 443 -0.166595 16 F py 418 -0.164881 15 F py 275 -0.158539 10 C s 444 -0.159278 16 F pz 382 0.150325 14 F pz 447 -0.138185 16 F py 410 -0.135995 15 F py Vector 48 Occ=2.000000D+00 E=-5.066127D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192297 14 F px 153 0.171438 6 F py 388 0.164942 14 F px 157 0.148566 6 F py 8 0.138919 1 F py 380 0.134368 14 F px 12 0.122525 1 F py 149 0.119297 6 F py 124 0.112488 5 F py 212 0.110290 8 F pz Vector 49 Occ=2.000000D+00 E=-5.013687D-01 MO Center= -5.9D-02, 3.0D-01, 7.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413724 4 C s 188 -0.407659 7 C s 328 0.235587 12 F pz 189 0.211095 7 C px 332 0.208456 12 F pz 102 0.179702 4 C px 324 0.164824 12 F pz 124 -0.158945 5 F py 123 0.136584 5 F px 8 -0.134871 1 F py Vector 50 Occ=2.000000D+00 E=-4.926547D-01 MO Center= 1.3D-01, 7.9D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.279631 7 C s 101 -0.199598 4 C s 66 -0.158399 3 F py 210 0.151667 8 F px 328 -0.148916 12 F pz 70 -0.139432 3 F py 332 -0.131595 12 F pz 214 0.127659 8 F px 443 -0.114049 16 F py 386 -0.112789 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875509D-01 MO Center= -8.3D-01, -4.0D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.485939 10 C s 188 -0.393142 7 C s 101 0.325568 4 C s 362 -0.253932 13 C s 123 -0.196368 5 F px 152 0.196399 6 F px 153 -0.175789 6 F py 127 -0.173822 5 F px 156 0.165847 6 F px 157 -0.152828 6 F py Vector 52 Occ=2.000000D+00 E=-4.850386D-01 MO Center= 6.1D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.553335 4 C s 43 -0.303815 2 C s 299 -0.228932 11 F pz 239 -0.217864 9 F px 275 -0.200017 10 C s 303 -0.200397 11 F pz 243 -0.189663 9 F px 295 -0.159899 11 F pz 235 -0.152388 9 F px 444 -0.145102 16 F pz Vector 53 Occ=2.000000D+00 E=-4.801884D-01 MO Center= 1.8D-01, -8.5D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.370268 10 C s 188 -0.293615 7 C s 386 -0.167286 14 F pz 413 -0.159055 15 F px 390 -0.154366 14 F pz 414 -0.141496 15 F py 212 0.140353 8 F pz 216 0.129543 8 F pz 417 -0.128827 15 F px 65 -0.125443 3 F px Vector 54 Occ=2.000000D+00 E=-4.738842D-01 MO Center= 4.0D-01, -2.6D-01, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.270135 10 C s 210 0.209782 8 F px 188 -0.195667 7 C s 214 0.179492 8 F px 362 -0.157376 13 C s 443 0.148068 16 F py 206 0.146385 8 F px 239 -0.131339 9 F px 447 0.128465 16 F py 386 0.121948 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714748D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188184 1 F px 275 0.183921 10 C s 11 0.163653 1 F px 413 0.162839 15 F px 65 -0.150564 3 F px 417 0.137980 15 F px 69 -0.134103 3 F px 3 0.131373 1 F px 299 -0.122497 11 F pz 444 0.121857 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657072D-01 MO Center= -9.9D-02, -3.3D-01, -9.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.359646 7 C s 152 -0.160871 6 F px 210 0.151088 8 F px 156 -0.142162 6 F px 101 -0.139436 4 C s 153 -0.138535 6 F py 241 -0.134632 9 F pz 214 0.130606 8 F px 326 0.130381 12 F px 157 -0.124473 6 F py Vector 57 Occ=2.000000D+00 E=-4.638579D-01 MO Center= 5.8D-01, -2.3D-01, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.231383 11 F py 302 0.205607 11 F py 188 0.187002 7 C s 275 -0.167077 10 C s 414 -0.166096 15 F py 294 0.161464 11 F py 418 -0.146535 15 F py 152 0.139908 6 F px 125 -0.132314 5 F pz 156 0.126633 6 F px Vector 58 Occ=2.000000D+00 E=-4.577713D-01 MO Center= 5.9D-01, -1.5D-01, 7.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.222629 4 C s 326 0.220085 12 F px 330 0.199489 12 F px 298 -0.172855 11 F py 240 -0.155503 9 F py 322 0.154166 12 F px 302 -0.152568 11 F py 43 -0.148946 2 C s 244 -0.137946 9 F py 210 -0.122417 8 F px Vector 59 Occ=2.000000D+00 E=-4.574544D-01 MO Center= 1.5D-01, 4.4D-02, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.463861 10 C s 240 0.214096 9 F py 212 -0.210562 8 F pz 188 -0.201201 7 C s 244 0.188713 9 F py 216 -0.186283 8 F pz 362 -0.174261 13 C s 236 0.149020 9 F py 208 -0.147258 8 F pz 7 0.133459 1 F px Vector 60 Occ=2.000000D+00 E=-4.531694D-01 MO Center= 2.1D-01, 1.0D-02, 6.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.210148 7 C s 101 0.204309 4 C s 384 0.182094 14 F px 414 0.167463 15 F py 388 0.162744 14 F px 443 -0.152281 16 F py 418 0.149217 15 F py 66 -0.141738 3 F py 447 -0.139719 16 F py 380 0.126849 14 F px Vector 61 Occ=2.000000D+00 E=-4.502994D-01 MO Center= -4.1D-01, 1.4D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.263116 4 C s 188 -0.191426 7 C s 275 0.158556 10 C s 362 -0.156363 13 C s 414 0.148066 15 F py 444 -0.135181 16 F pz 418 0.133207 15 F py 212 0.124939 8 F pz 65 0.124317 3 F px 384 0.124513 14 F px Vector 62 Occ=2.000000D+00 E=-4.468754D-01 MO Center= -1.3D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221764 3 F pz 8 0.204137 1 F py 71 -0.194734 3 F pz 9 -0.186651 1 F pz 12 0.182841 1 F py 13 -0.162131 1 F pz 63 -0.153621 3 F pz 4 0.143110 1 F py 66 -0.143141 3 F py 153 -0.131845 6 F py Vector 63 Occ=2.000000D+00 E=-4.302585D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193206 10 C s 7 0.157484 1 F px 239 -0.144624 9 F px 101 -0.142104 4 C s 11 0.137823 1 F px 123 0.138020 5 F px 243 -0.135091 9 F px 444 0.129512 16 F pz 127 0.121527 5 F px 65 0.116412 3 F px Vector 64 Occ=2.000000D+00 E=-3.980731D-01 MO Center= 2.9D-01, 2.3D-01, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172510 10 C pz 328 -0.160259 12 F pz 299 -0.152891 11 F pz 332 -0.152513 12 F pz 303 -0.149990 11 F pz 362 0.127295 13 C s 188 -0.123972 7 C s 357 -0.119241 13 C pz 266 0.117510 10 C pz 65 -0.115115 3 F px Vector 65 Occ=2.000000D+00 E=-3.769256D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191293 4 C s 43 -0.164705 2 C s 181 -0.150810 7 C px 94 0.143625 4 C px 95 -0.138685 4 C py 65 0.121318 3 F px 99 -0.120125 4 C py 7 0.118429 1 F px 239 0.116318 9 F px 466 0.114917 17 H s Vector 66 Occ=0.000000D+00 E=-1.583339D-02 MO Center= -1.2D+00, 9.0D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.527205 4 C s 43 -2.683904 2 C s 468 1.925498 17 H s 188 -1.748271 7 C s 275 -1.345324 10 C s 362 0.786990 13 C s 102 0.752984 4 C px 189 0.756463 7 C px 45 0.606387 2 C py 467 0.533727 17 H s Vector 67 Occ=0.000000D+00 E=-1.262573D-02 MO Center= -1.4D-01, -1.8D-01, -6.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.125855 2 C s 362 1.875757 13 C s 188 -1.434540 7 C s 101 -1.369916 4 C s 275 -1.025807 10 C s 103 -0.678543 4 C py 278 -0.600863 10 C pz 45 -0.512109 2 C py 184 0.510537 7 C s 365 -0.472157 13 C pz Vector 68 Occ=0.000000D+00 E=-4.458760D-03 MO Center= -2.5D+00, -4.8D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.939672 17 H s 43 -2.501592 2 C s 188 -1.530056 7 C s 101 1.255697 4 C s 44 1.167681 2 C px 362 0.758630 13 C s 39 -0.554800 2 C s 190 -0.545115 7 C py 467 0.525228 17 H s 275 -0.496343 10 C s Vector 69 Occ=0.000000D+00 E= 1.175480D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.224326 10 C s 362 -3.037189 13 C s 43 -2.442845 2 C s 358 -1.490265 13 C s 188 -1.476226 7 C s 276 -1.370285 10 C px 277 -0.830969 10 C py 420 0.776118 15 F s 189 -0.694237 7 C px 468 0.614291 17 H s Vector 70 Occ=0.000000D+00 E= 3.089223D-02 MO Center= -5.6D-01, -8.3D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.050774 4 C s 43 -4.559190 2 C s 103 1.885967 4 C py 102 1.379998 4 C px 45 1.354608 2 C py 44 -1.266509 2 C px 362 -1.144125 13 C s 191 1.121122 7 C pz 275 -0.719400 10 C s 184 -0.679080 7 C s Vector 71 Occ=0.000000D+00 E= 3.682609D-02 MO Center= -9.2D-01, 7.8D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.459139 4 C s 188 -4.890042 7 C s 43 -1.940541 2 C s 362 1.774842 13 C s 45 1.494575 2 C py 190 -1.241033 7 C py 103 1.189616 4 C py 39 1.171402 2 C s 358 1.063870 13 C s 72 -0.985258 3 F s Vector 72 Occ=0.000000D+00 E= 4.080929D-02 MO Center= 6.5D-01, -8.1D-02, 9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.358781 13 C s 275 6.870998 10 C s 188 4.947137 7 C s 101 -3.774542 4 C s 365 3.120386 13 C pz 278 2.654070 10 C pz 358 1.625530 13 C s 190 1.577412 7 C py 277 -1.298119 10 C py 276 -1.282317 10 C px Vector 73 Occ=0.000000D+00 E= 5.048353D-02 MO Center= 1.3D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.958581 10 C s 188 -9.192555 7 C s 43 8.546423 2 C s 101 -4.675693 4 C s 362 -3.512659 13 C s 103 -3.407618 4 C py 191 -2.949656 7 C pz 276 -2.289190 10 C px 45 -1.977993 2 C py 364 -1.509506 13 C py Vector 74 Occ=0.000000D+00 E= 5.204236D-02 MO Center= 3.7D-02, 5.0D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.446548 4 C s 275 -6.454893 10 C s 43 -5.495276 2 C s 362 3.530526 13 C s 103 2.019807 4 C py 276 1.599533 10 C px 277 1.604686 10 C py 363 1.482867 13 C px 468 1.422807 17 H s 191 1.186369 7 C pz Vector 75 Occ=0.000000D+00 E= 6.564117D-02 MO Center= 2.6D-01, 2.2D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.627061 10 C s 362 -4.008702 13 C s 276 -2.233029 10 C px 189 -1.619114 7 C px 102 -1.527825 4 C px 101 -1.331024 4 C s 45 1.217831 2 C py 365 1.061368 13 C pz 271 -1.042231 10 C s 188 0.827174 7 C s Vector 76 Occ=0.000000D+00 E= 6.874731D-02 MO Center= 6.3D-02, -5.9D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.094367 7 C s 101 -17.716561 4 C s 275 -14.106310 10 C s 43 7.158850 2 C s 102 -4.199022 4 C px 362 4.041455 13 C s 276 3.592901 10 C px 190 3.294908 7 C py 103 -2.985823 4 C py 191 2.974903 7 C pz Vector 77 Occ=0.000000D+00 E= 7.270914D-02 MO Center= -4.5D-01, -4.5D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.471101 4 C s 188 -7.916283 7 C s 275 6.998856 10 C s 43 -4.554339 2 C s 362 -4.556781 13 C s 104 2.996316 4 C pz 191 -2.621353 7 C pz 103 1.998822 4 C py 102 1.682310 4 C px 365 1.597561 13 C pz Vector 78 Occ=0.000000D+00 E= 7.626500D-02 MO Center= -4.0D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.939898 4 C s 43 -14.338043 2 C s 188 -8.444167 7 C s 103 4.112869 4 C py 45 3.256133 2 C py 468 2.976594 17 H s 275 2.936592 10 C s 190 -1.992778 7 C py 364 -1.685167 13 C py 276 -1.634531 10 C px Vector 79 Occ=0.000000D+00 E= 9.001636D-02 MO Center= 1.4D-01, -5.7D-01, -1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.142589 2 C s 104 1.748345 4 C pz 276 1.723181 10 C px 275 -1.703787 10 C s 363 -1.616191 13 C px 190 -1.384631 7 C py 102 1.343946 4 C px 364 1.286728 13 C py 46 -1.213161 2 C pz 191 1.108206 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610750D-02 MO Center= 5.9D-02, -6.9D-02, 3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.045216 2 C s 188 -3.837580 7 C s 362 3.258299 13 C s 468 -2.868463 17 H s 277 -2.783044 10 C py 101 -2.441921 4 C s 275 2.043216 10 C s 365 -1.973474 13 C pz 184 -1.880240 7 C s 45 -1.750529 2 C py Vector 81 Occ=0.000000D+00 E= 9.895262D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.726849 2 C s 275 -4.642309 10 C s 362 3.501144 13 C s 277 3.371014 10 C py 101 -3.174509 4 C s 191 2.774175 7 C pz 45 -2.517769 2 C py 102 2.508671 4 C px 104 -2.031912 4 C pz 189 2.005276 7 C px Vector 82 Occ=0.000000D+00 E= 1.033120D-01 MO Center= -6.3D-01, 3.6D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.317761 4 C s 275 -9.047441 10 C s 44 -4.768041 2 C px 102 4.661951 4 C px 468 -4.029356 17 H s 276 2.752839 10 C px 277 2.545348 10 C py 278 2.199367 10 C pz 188 2.049984 7 C s 190 1.380280 7 C py Vector 83 Occ=0.000000D+00 E= 1.059843D-01 MO Center= -1.0D+00, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.627050 4 C s 188 -11.783971 7 C s 43 -10.301291 2 C s 275 -4.575566 10 C s 102 4.538643 4 C px 468 4.372378 17 H s 189 3.815554 7 C px 276 2.509211 10 C px 278 2.300883 10 C pz 362 2.144244 13 C s Vector 84 Occ=0.000000D+00 E= 1.102277D-01 MO Center= -6.2D-01, 1.5D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.017134 10 C s 362 -12.086162 13 C s 188 -6.480155 7 C s 468 -4.639172 17 H s 365 3.931605 13 C pz 104 -2.953036 4 C pz 101 2.662448 4 C s 102 -2.344104 4 C px 44 -2.307850 2 C px 271 2.040104 10 C s Vector 85 Occ=0.000000D+00 E= 1.160017D-01 MO Center= -8.1D-01, 2.1D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.352056 10 C s 188 -3.634301 7 C s 362 -2.586820 13 C s 103 -2.448968 4 C py 468 2.103211 17 H s 278 -2.043498 10 C pz 277 -1.629073 10 C py 43 -1.598331 2 C s 365 1.585633 13 C pz 276 -1.525432 10 C px Vector 86 Occ=0.000000D+00 E= 1.185109D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.140785 4 C s 43 -11.147424 2 C s 45 4.679101 2 C py 468 -3.994087 17 H s 103 3.684633 4 C py 102 -3.511222 4 C px 362 3.382173 13 C s 44 -3.339518 2 C px 46 -2.266423 2 C pz 276 -1.399584 10 C px Vector 87 Occ=0.000000D+00 E= 1.288878D-01 MO Center= 2.8D-01, 9.2D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.205641 10 C s 188 -22.875109 7 C s 362 -21.603577 13 C s 101 19.989608 4 C s 43 -12.752810 2 C s 191 -7.173751 7 C pz 278 6.575084 10 C pz 276 -4.835206 10 C px 365 4.851853 13 C pz 190 -4.778800 7 C py Vector 88 Occ=0.000000D+00 E= 1.412983D-01 MO Center= 4.5D-01, -9.7D-02, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.205306 4 C s 188 -17.313813 7 C s 189 14.049559 7 C px 275 -7.856697 10 C s 102 6.583974 4 C px 43 -4.780358 2 C s 276 -3.844073 10 C px 278 3.722214 10 C pz 44 -3.147730 2 C px 103 -2.944251 4 C py Vector 89 Occ=0.000000D+00 E= 1.501123D-01 MO Center= -7.5D-02, -1.6D-01, -9.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.216020 7 C s 275 -40.526958 10 C s 101 -14.087343 4 C s 278 11.041154 10 C pz 191 10.070620 7 C pz 102 -9.907899 4 C px 43 -9.499117 2 C s 276 8.403454 10 C px 190 6.111069 7 C py 104 -5.225164 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569925D-01 MO Center= 2.5D-01, -2.0D-02, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.214335 13 C s 43 -16.838880 2 C s 278 -12.352780 10 C pz 189 -10.713549 7 C px 102 -8.629266 4 C px 103 8.174508 4 C py 275 -7.486145 10 C s 365 -5.372005 13 C pz 190 -5.207666 7 C py 45 4.523177 2 C py Vector 91 Occ=0.000000D+00 E= 1.595163D-01 MO Center= 6.3D-01, -1.7D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.157119 4 C s 275 -35.273169 10 C s 188 -18.433157 7 C s 362 17.131822 13 C s 189 11.557585 7 C px 277 7.539387 10 C py 102 7.403717 4 C px 43 -7.102590 2 C s 191 6.371912 7 C pz 190 -5.866704 7 C py Vector 92 Occ=0.000000D+00 E= 1.652875D-01 MO Center= 3.8D-01, -9.1D-03, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.139785 2 C s 275 -18.069505 10 C s 188 13.959033 7 C s 278 11.647288 10 C pz 362 -10.146537 13 C s 189 9.869833 7 C px 103 -8.315636 4 C py 191 6.799519 7 C pz 102 6.571644 4 C px 101 -5.868023 4 C s Vector 93 Occ=0.000000D+00 E= 1.716158D-01 MO Center= -4.7D-01, -2.8D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.977414 2 C s 188 -29.335920 7 C s 101 -20.320573 4 C s 362 14.322282 13 C s 103 -11.613644 4 C py 191 -6.775393 7 C pz 45 -6.374803 2 C py 365 -4.297823 13 C pz 189 4.248520 7 C px 102 4.049416 4 C px Vector 94 Occ=0.000000D+00 E= 1.817428D-01 MO Center= 1.6D-01, -2.0D-01, 5.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.597771 7 C s 101 17.185420 4 C s 362 13.431986 13 C s 43 -8.934471 2 C s 278 -6.758536 10 C pz 103 4.240842 4 C py 190 -3.322572 7 C py 365 -3.326289 13 C pz 45 1.803108 2 C py 191 -1.713256 7 C pz Vector 95 Occ=0.000000D+00 E= 1.860777D-01 MO Center= -3.6D-01, 3.6D-01, 8.4D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 20.987419 13 C s 43 -13.344027 2 C s 188 11.866715 7 C s 101 -10.578795 4 C s 189 -9.889676 7 C px 102 -9.400312 4 C px 278 -8.837500 10 C pz 275 -7.786601 10 C s 103 5.760219 4 C py 365 -5.187870 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879679D-01 MO Center= -1.4D-01, 2.1D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.342431 10 C s 188 -25.905743 7 C s 362 -24.949463 13 C s 101 24.022136 4 C s 43 -10.665959 2 C s 276 -7.535119 10 C px 365 6.179245 13 C pz 44 -4.388854 2 C px 191 -3.678822 7 C pz 277 -2.952261 10 C py Vector 97 Occ=0.000000D+00 E= 1.997774D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.133613 4 C s 43 -30.144028 2 C s 188 -25.261596 7 C s 362 9.076519 13 C s 103 8.787598 4 C py 45 6.465813 2 C py 275 -6.270129 10 C s 102 5.963288 4 C px 278 -4.840996 10 C pz 189 3.670018 7 C px Vector 98 Occ=0.000000D+00 E= 2.091394D-01 MO Center= -8.2D-01, 2.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.841042 4 C s 43 -12.656036 2 C s 188 -10.875631 7 C s 189 4.898861 7 C px 102 4.804417 4 C px 468 4.440084 17 H s 39 -4.216638 2 C s 467 3.300589 17 H s 362 -3.282054 13 C s 184 -2.821177 7 C s Vector 99 Occ=0.000000D+00 E= 2.168690D-01 MO Center= 8.5D-01, -3.1D-01, 6.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.650318 10 C s 188 -20.604203 7 C s 362 -19.776731 13 C s 43 12.373883 2 C s 103 -5.410213 4 C py 276 -5.426536 10 C px 365 4.269416 13 C pz 278 4.215147 10 C pz 101 -3.967424 4 C s 277 -3.756096 10 C py Vector 100 Occ=0.000000D+00 E= 2.212825D-01 MO Center= -5.3D-01, 5.0D-01, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.606221 4 C s 188 -4.975643 7 C s 271 -2.516192 10 C s 43 -2.391829 2 C s 102 2.191173 4 C px 189 2.175690 7 C px 358 1.742398 13 C s 275 1.704617 10 C s 159 -1.636422 6 F s 72 -1.418281 3 F s Vector 101 Occ=0.000000D+00 E= 2.309854D-01 MO Center= 4.8D-01, -1.8D-01, -9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.051739 7 C s 101 -26.177126 4 C s 275 -23.720471 10 C s 43 12.143392 2 C s 191 5.780439 7 C pz 278 4.260341 10 C pz 190 3.943670 7 C py 102 -3.676315 4 C px 103 -3.093377 4 C py 271 -2.888985 10 C s Vector 102 Occ=0.000000D+00 E= 2.336084D-01 MO Center= -2.5D-01, 1.6D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.846550 4 C s 43 -12.467291 2 C s 188 -7.240580 7 C s 275 -6.079950 10 C s 189 5.141545 7 C px 102 3.528536 4 C px 358 3.135816 13 C s 45 3.101121 2 C py 191 2.517279 7 C pz 449 -2.405927 16 F s Vector 103 Occ=0.000000D+00 E= 2.390263D-01 MO Center= -3.6D-01, -4.3D-02, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.036503 7 C s 275 10.625843 10 C s 101 -8.986926 4 C s 362 -8.520950 13 C s 97 -6.454114 4 C s 189 -5.460247 7 C px 39 5.109474 2 C s 43 -4.629205 2 C s 102 -3.442130 4 C px 365 2.342374 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455139D-01 MO Center= 3.5D-01, -1.1D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.969964 10 C s 362 -13.340876 13 C s 358 8.516222 13 C s 188 7.917905 7 C s 365 3.979072 13 C pz 43 -3.927527 2 C s 276 -3.349314 10 C px 278 3.275255 10 C pz 101 -2.832875 4 C s 449 -2.668589 16 F s Vector 105 Occ=0.000000D+00 E= 2.497011D-01 MO Center= -1.4D-01, 5.7D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.735906 4 C s 275 -13.696565 10 C s 43 -11.721047 2 C s 189 5.919525 7 C px 188 -4.193841 7 C s 358 -3.881417 13 C s 191 3.735796 7 C pz 277 3.741459 10 C py 103 3.641806 4 C py 102 3.499239 4 C px Vector 106 Occ=0.000000D+00 E= 2.510926D-01 MO Center= 4.6D-02, 7.7D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.207815 2 C s 101 -9.084743 4 C s 188 -8.879126 7 C s 275 8.857143 10 C s 358 -2.860077 13 C s 103 -2.480017 4 C py 97 2.392449 4 C s 278 -2.360090 10 C pz 276 -2.243409 10 C px 45 -2.199827 2 C py Vector 107 Occ=0.000000D+00 E= 2.638456D-01 MO Center= -7.5D-02, -5.2D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.389707 4 C s 188 -9.891948 7 C s 43 -8.786477 2 C s 358 6.316167 13 C s 184 -4.930039 7 C s 275 -4.364875 10 C s 189 3.645574 7 C px 102 3.585632 4 C px 97 -3.183287 4 C s 246 2.372739 9 F s Vector 108 Occ=0.000000D+00 E= 2.710940D-01 MO Center= 4.7D-01, -4.3D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.180765 4 C s 188 -17.929297 7 C s 43 -15.288985 2 C s 275 12.107200 10 C s 362 -8.133893 13 C s 184 6.629312 7 C s 189 4.479861 7 C px 102 4.162402 4 C px 103 3.639214 4 C py 45 3.286317 2 C py Vector 109 Occ=0.000000D+00 E= 2.740204D-01 MO Center= 6.4D-01, 6.3D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.039330 7 C s 101 -15.324873 4 C s 275 -11.775237 10 C s 43 7.142032 2 C s 271 6.719856 10 C s 362 4.496263 13 C s 276 3.060021 10 C px 39 -2.756459 2 C s 304 -2.495890 11 F s 97 -2.393622 4 C s Vector 110 Occ=0.000000D+00 E= 2.799428D-01 MO Center= -6.6D-02, -4.0D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.185727 10 C s 362 -18.542380 13 C s 101 -11.835087 4 C s 188 -6.147482 7 C s 191 -5.392275 7 C pz 365 5.390648 13 C pz 189 -4.988260 7 C px 276 -4.985710 10 C px 277 -4.269725 10 C py 358 3.867405 13 C s Vector 111 Occ=0.000000D+00 E= 2.929553D-01 MO Center= 1.4D-02, 3.6D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.923014 4 C s 188 -20.273336 7 C s 275 -13.656803 10 C s 189 8.547092 7 C px 39 -8.424262 2 C s 102 6.756448 4 C px 468 4.850274 17 H s 271 -4.596226 10 C s 44 4.233409 2 C px 304 3.481615 11 F s Vector 112 Occ=0.000000D+00 E= 3.030784D-01 MO Center= -4.1D-01, -3.1D-01, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.934128 7 C s 275 -17.539412 10 C s 101 -12.800818 4 C s 191 6.131970 7 C pz 278 5.122204 10 C pz 102 -4.395632 4 C px 362 -4.221880 13 C s 276 4.189853 10 C px 190 3.955909 7 C py 97 3.680928 4 C s Vector 113 Occ=0.000000D+00 E= 3.089417D-01 MO Center= 4.9D-02, -3.6D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.644798 7 C s 275 -17.110705 10 C s 101 14.807828 4 C s 43 -8.774750 2 C s 191 6.103551 7 C pz 97 5.865026 4 C s 278 4.434828 10 C pz 184 -4.232135 7 C s 103 3.956996 4 C py 271 3.942176 10 C s Vector 114 Occ=0.000000D+00 E= 3.147446D-01 MO Center= 1.1D-01, -4.3D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.639028 7 C s 275 -9.183822 10 C s 184 3.411850 7 C s 191 3.398533 7 C pz 43 -2.919282 2 C s 190 2.925510 7 C py 189 -2.597896 7 C px 101 -2.376709 4 C s 358 -2.356557 13 C s 246 -2.200302 9 F s Vector 115 Occ=0.000000D+00 E= 3.174562D-01 MO Center= 4.0D-01, 3.9D-01, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.180353 10 C s 101 -4.804492 4 C s 276 -3.657747 10 C px 358 2.921479 13 C s 362 -2.895110 13 C s 39 -2.836829 2 C s 184 2.486459 7 C s 102 -2.319365 4 C px 104 -2.248907 4 C pz 72 1.840409 3 F s Vector 116 Occ=0.000000D+00 E= 3.210929D-01 MO Center= 7.6D-01, 3.1D-01, 7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.818963 10 C s 101 -8.138924 4 C s 362 -4.533561 13 C s 276 -3.859294 10 C px 188 3.719984 7 C s 184 -3.373341 7 C s 189 -3.166932 7 C px 391 -2.599769 14 F s 271 2.289254 10 C s 333 -2.206513 12 F s Vector 117 Occ=0.000000D+00 E= 3.274270D-01 MO Center= 5.2D-01, 3.1D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.516546 13 C s 44 -2.887542 2 C px 468 -2.136858 17 H s 275 -2.114883 10 C s 184 2.083353 7 C s 39 2.059291 2 C s 97 -1.904973 4 C s 190 1.695628 7 C py 103 -1.630518 4 C py 363 -1.531662 13 C px Vector 118 Occ=0.000000D+00 E= 3.304314D-01 MO Center= 2.3D-01, -4.2D-01, 7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.825202 4 C s 188 4.778822 7 C s 43 -3.807816 2 C s 275 -3.662787 10 C s 362 -3.622786 13 C s 278 2.922847 10 C pz 102 2.457544 4 C px 39 -1.710604 2 C s 191 1.642264 7 C pz 271 1.595244 10 C s Vector 119 Occ=0.000000D+00 E= 3.348373D-01 MO Center= 4.5D-01, 1.7D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.065513 4 C s 362 -8.446217 13 C s 278 6.523467 10 C pz 102 4.076174 4 C px 189 3.309812 7 C px 43 -3.210078 2 C s 97 3.164630 4 C s 271 -2.610845 10 C s 159 -2.395981 6 F s 190 2.179975 7 C py Vector 120 Occ=0.000000D+00 E= 3.402874D-01 MO Center= -2.0D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.498477 13 C s 275 13.381076 10 C s 188 5.968350 7 C s 101 -4.297106 4 C s 278 3.977257 10 C pz 102 -3.634407 4 C px 277 -3.165875 10 C py 365 2.863724 13 C pz 304 -2.336203 11 F s 276 -2.165508 10 C px Vector 121 Occ=0.000000D+00 E= 3.516159D-01 MO Center= -5.5D-01, -5.4D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.469837 2 C s 101 -10.391243 4 C s 275 -4.217981 10 C s 103 -3.516971 4 C py 102 3.445641 4 C px 188 3.397850 7 C s 39 2.636399 2 C s 45 -2.528569 2 C py 104 2.031364 4 C pz 278 1.940431 10 C pz Vector 122 Occ=0.000000D+00 E= 3.545412D-01 MO Center= -2.1D-01, 4.3D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.478956 13 C s 97 3.309395 4 C s 14 2.573348 1 F s 44 -2.524578 2 C px 468 -2.274652 17 H s 278 -2.193198 10 C pz 104 -2.066152 4 C pz 43 -1.847520 2 C s 102 -1.732497 4 C px 191 1.575352 7 C pz Vector 123 Occ=0.000000D+00 E= 3.558814D-01 MO Center= -3.0D-01, 8.1D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.337970 2 C s 101 -3.457528 4 C s 271 2.968436 10 C s 102 -2.675553 4 C px 72 -2.005296 3 F s 217 1.822326 8 F s 190 1.746980 7 C py 449 1.702825 16 F s 191 -1.671549 7 C pz 275 -1.565360 10 C s Vector 124 Occ=0.000000D+00 E= 3.614602D-01 MO Center= 2.3D-02, -4.1D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.426411 7 C pz 189 4.351911 7 C px 43 3.865103 2 C s 101 -3.123169 4 C s 104 -2.432610 4 C pz 130 2.230252 5 F s 103 -2.056475 4 C py 333 -2.061714 12 F s 276 -1.763969 10 C px 102 1.665636 4 C px Vector 125 Occ=0.000000D+00 E= 3.671872D-01 MO Center= -1.5D-02, -5.6D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.200761 10 C s 101 6.580422 4 C s 188 -6.295353 7 C s 43 -3.953680 2 C s 102 -3.710744 4 C px 190 -3.727184 7 C py 362 -3.639124 13 C s 278 3.569148 10 C pz 103 2.917093 4 C py 39 2.661284 2 C s Vector 126 Occ=0.000000D+00 E= 3.722704D-01 MO Center= -5.5D-02, 8.1D-02, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.726819 2 C s 101 -10.683543 4 C s 103 -4.958187 4 C py 277 -4.546978 10 C py 39 4.471943 2 C s 97 -4.444873 4 C s 278 -3.858309 10 C pz 364 2.991007 13 C py 275 2.824048 10 C s 189 -2.340951 7 C px Vector 127 Occ=0.000000D+00 E= 3.743662D-01 MO Center= -9.3D-01, 6.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.350757 13 C s 43 -7.897930 2 C s 275 -4.887374 10 C s 468 4.118084 17 H s 97 -3.755477 4 C s 184 2.678804 7 C s 358 -2.595048 13 C s 365 -2.509639 13 C pz 190 2.439173 7 C py 217 -2.245484 8 F s Vector 128 Occ=0.000000D+00 E= 3.838013D-01 MO Center= -1.4D-01, 1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.669935 10 C s 362 -7.271750 13 C s 104 6.014751 4 C pz 276 -5.796633 10 C px 43 -5.402938 2 C s 101 4.548083 4 C s 188 -4.401625 7 C s 184 -4.356923 7 C s 191 -3.922359 7 C pz 271 2.787426 10 C s Vector 129 Occ=0.000000D+00 E= 3.880519D-01 MO Center= 6.1D-02, 2.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.100231 2 C s 189 6.275585 7 C px 101 -6.181719 4 C s 362 -5.738475 13 C s 278 4.882024 10 C pz 103 -4.544720 4 C py 104 -3.994972 4 C pz 39 3.944310 2 C s 190 3.017300 7 C py 276 -2.734842 10 C px Vector 130 Occ=0.000000D+00 E= 3.928707D-01 MO Center= -4.9D-01, 4.2D-01, 9.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.199822 4 C s 43 -18.180945 2 C s 275 -8.281595 10 C s 271 4.033579 10 C s 189 3.869434 7 C px 362 -3.825909 13 C s 358 -3.621482 13 C s 420 3.462528 15 F s 102 3.317913 4 C px 39 3.161313 2 C s Vector 131 Occ=0.000000D+00 E= 4.049463D-01 MO Center= 1.2D-01, -4.1D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.700264 7 C s 43 -17.403404 2 C s 362 -11.858652 13 C s 189 -8.391421 7 C px 103 7.153120 4 C py 102 -6.863579 4 C px 101 -6.684550 4 C s 191 5.103511 7 C pz 365 3.537455 13 C pz 45 3.402841 2 C py Vector 132 Occ=0.000000D+00 E= 4.077250D-01 MO Center= 5.0D-02, -2.2D-02, -6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.576015 10 C s 188 20.976352 7 C s 278 11.988437 10 C pz 189 10.972785 7 C px 190 8.512564 7 C py 191 6.103039 7 C pz 101 5.764560 4 C s 103 -5.144028 4 C py 43 3.598683 2 C s 362 -3.496142 13 C s Vector 133 Occ=0.000000D+00 E= 4.141746D-01 MO Center= -1.7D-03, 2.2D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.288816 7 C s 275 -31.938417 10 C s 101 -20.036632 4 C s 43 16.077882 2 C s 362 12.505931 13 C s 191 7.513374 7 C pz 276 4.367669 10 C px 72 -3.747738 3 F s 45 -3.363120 2 C py 277 3.236524 10 C py Vector 134 Occ=0.000000D+00 E= 4.174221D-01 MO Center= 1.7D-01, 1.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.842260 4 C s 188 -37.173257 7 C s 43 -17.644278 2 C s 362 12.052197 13 C s 275 -9.720190 10 C s 189 9.114850 7 C px 102 7.404932 4 C px 278 -6.495753 10 C pz 103 6.350254 4 C py 190 -5.247600 7 C py Vector 135 Occ=0.000000D+00 E= 4.227371D-01 MO Center= 3.3D-01, -4.3D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.963211 7 C s 101 -23.144204 4 C s 275 -10.491314 10 C s 43 9.169798 2 C s 271 6.494036 10 C s 190 5.621340 7 C py 103 -4.763045 4 C py 304 -4.066528 11 F s 184 -3.726371 7 C s 189 -3.471119 7 C px Vector 136 Occ=0.000000D+00 E= 4.294424D-01 MO Center= 3.7D-01, -1.5D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.103941 7 C s 101 -20.910804 4 C s 275 -20.458963 10 C s 276 5.408627 10 C px 43 5.234116 2 C s 278 4.982794 10 C pz 102 -4.548529 4 C px 358 -4.467793 13 C s 449 4.257225 16 F s 97 4.004315 4 C s Vector 137 Occ=0.000000D+00 E= 4.419089D-01 MO Center= 3.1D-01, -1.3D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.772370 10 C s 188 -46.962138 7 C s 362 -31.565120 13 C s 43 17.937668 2 C s 102 10.162015 4 C px 103 -8.990048 4 C py 276 -9.008411 10 C px 189 7.539565 7 C px 365 6.966242 13 C pz 101 6.347581 4 C s Vector 138 Occ=0.000000D+00 E= 4.425087D-01 MO Center= -4.0D-01, -5.8D-01, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.831562 4 C s 188 -27.855800 7 C s 362 -13.762317 13 C s 189 8.949966 7 C px 102 8.375777 4 C px 275 6.491317 10 C s 184 6.441368 7 C s 97 -6.019908 4 C s 278 5.050317 10 C pz 365 3.751893 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524636D-01 MO Center= 2.6D-01, 9.1D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.148237 10 C s 188 -27.716687 7 C s 362 -23.336305 13 C s 43 11.888359 2 C s 101 -10.577764 4 C s 191 -7.686567 7 C pz 276 -6.214492 10 C px 365 5.254414 13 C pz 277 -4.997247 10 C py 103 -4.175095 4 C py Vector 140 Occ=0.000000D+00 E= 4.615311D-01 MO Center= 3.9D-01, -2.6D-02, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 58.851765 10 C s 188 -39.238981 7 C s 43 -16.990558 2 C s 191 -12.348017 7 C pz 101 10.323248 4 C s 189 -9.985571 7 C px 278 -8.691897 10 C pz 276 -8.608495 10 C px 362 -7.064024 13 C s 277 -6.031563 10 C py Vector 141 Occ=0.000000D+00 E= 4.671992D-01 MO Center= 3.8D-03, 3.6D-02, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.000731 10 C s 101 21.105711 4 C s 362 -16.739624 13 C s 188 -13.831226 7 C s 184 -9.847757 7 C s 43 -7.968599 2 C s 102 4.473097 4 C px 276 -4.392375 10 C px 358 4.318535 13 C s 39 4.103318 2 C s Vector 142 Occ=0.000000D+00 E= 4.793983D-01 MO Center= -2.0D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.814214 7 C s 101 -20.237599 4 C s 275 11.122590 10 C s 97 -10.386800 4 C s 184 9.961572 7 C s 102 -6.544074 4 C px 246 -6.360710 9 F s 362 -6.357500 13 C s 189 -5.879878 7 C px 159 4.903287 6 F s Vector 143 Occ=0.000000D+00 E= 4.897957D-01 MO Center= 6.1D-01, -1.9D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.707851 7 C s 362 25.783217 13 C s 101 24.623556 4 C s 275 -21.736921 10 C s 278 -9.971247 10 C pz 43 -8.743443 2 C s 184 -7.866646 7 C s 97 6.812783 4 C s 190 -6.315080 7 C py 217 6.012522 8 F s Vector 144 Occ=0.000000D+00 E= 5.002093D-01 MO Center= -3.8D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.055710 4 C s 43 -34.914190 2 C s 362 -14.562740 13 C s 275 12.325478 10 C s 103 9.789407 4 C py 184 -9.664025 7 C s 39 -8.869280 2 C s 45 6.939997 2 C py 271 -5.078645 10 C s 130 -4.865090 5 F s Vector 145 Occ=0.000000D+00 E= 5.062371D-01 MO Center= -3.6D-01, 2.9D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.134898 10 C s 101 25.469799 4 C s 188 -22.919489 7 C s 362 -14.846847 13 C s 43 -11.638384 2 C s 97 9.544254 4 C s 333 -6.816176 12 F s 130 -6.401089 5 F s 276 -6.034619 10 C px 277 -4.433408 10 C py Vector 146 Occ=0.000000D+00 E= 5.224378D-01 MO Center= 3.6D-01, -7.0D-02, 4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 45.334656 7 C s 362 -19.273422 13 C s 271 -15.394737 10 C s 101 -13.907669 4 C s 217 -6.675269 8 F s 278 6.700266 10 C pz 275 6.600750 10 C s 189 -6.309359 7 C px 190 5.863788 7 C py 102 -5.707971 4 C px Vector 147 Occ=0.000000D+00 E= 5.272572D-01 MO Center= 9.0D-02, -9.1D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.164556 4 C s 271 16.494203 10 C s 43 -10.130359 2 C s 184 -9.837284 7 C s 188 -8.486333 7 C s 275 -7.216446 10 C s 39 -6.958222 2 C s 103 5.118115 4 C py 358 -5.048203 13 C s 333 -4.600345 12 F s Vector 148 Occ=0.000000D+00 E= 5.504057D-01 MO Center= -1.1D+00, 2.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.275836 4 C s 43 -32.844273 2 C s 275 -17.258534 10 C s 358 12.712236 13 C s 39 -9.998264 2 C s 103 9.033090 4 C py 188 -6.548987 7 C s 45 6.254031 2 C py 184 6.223078 7 C s 189 5.962822 7 C px Vector 149 Occ=0.000000D+00 E= 5.632079D-01 MO Center= -8.2D-01, 5.9D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.083456 7 C s 358 -10.733819 13 C s 101 8.546109 4 C s 97 7.407739 4 C s 274 6.325316 10 C pz 43 -5.515477 2 C s 39 -4.214076 2 C s 42 3.916167 2 C pz 271 3.478763 10 C s 14 -3.342106 1 F s Vector 150 Occ=0.000000D+00 E= 5.692350D-01 MO Center= -6.4D-01, 4.4D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.683993 10 C s 188 -11.657682 7 C s 362 -9.814021 13 C s 358 -8.978469 13 C s 39 4.664404 2 C s 184 -4.283695 7 C s 449 4.271101 16 F s 97 4.136682 4 C s 101 3.533408 4 C s 40 3.334280 2 C px Vector 151 Occ=0.000000D+00 E= 5.893669D-01 MO Center= -1.2D+00, 1.4D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.562420 4 C s 43 -13.131514 2 C s 39 8.278463 2 C s 97 -6.660571 4 C s 358 -4.884468 13 C s 188 -4.383318 7 C s 98 4.034239 4 C px 184 -3.827560 7 C s 102 3.434775 4 C px 275 -3.349034 10 C s Vector 152 Occ=0.000000D+00 E= 6.122969D-01 MO Center= -9.7D-01, 6.3D-01, -7.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.647520 7 C s 184 -15.402237 7 C s 362 -10.294214 13 C s 275 8.067338 10 C s 39 -7.971854 2 C s 43 -6.309330 2 C s 101 -6.242927 4 C s 98 5.815254 4 C px 41 -5.087962 2 C py 72 4.462158 3 F s Vector 153 Occ=0.000000D+00 E= 6.281473D-01 MO Center= 1.2D-01, -3.4D-01, 5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.349071 10 C s 275 14.553451 10 C s 97 -12.453038 4 C s 358 9.987806 13 C s 43 -8.179673 2 C s 184 -6.314649 7 C s 39 -5.427767 2 C s 361 4.830259 13 C pz 273 -4.558647 10 C py 420 -4.353578 15 F s Vector 154 Occ=0.000000D+00 E= 6.317131D-01 MO Center= -5.8D-01, 4.6D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.408865 4 C s 188 -15.538101 7 C s 184 -12.963849 7 C s 275 9.034749 10 C s 271 8.920548 10 C s 101 8.435755 4 C s 93 -4.646117 4 C s 14 -4.316790 1 F s 449 -4.208094 16 F s 362 -3.295762 13 C s Vector 155 Occ=0.000000D+00 E= 6.412243D-01 MO Center= 3.3D-01, -5.4D-01, 1.2D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.238270 13 C s 39 8.052171 2 C s 101 -7.625752 4 C s 275 7.276044 10 C s 354 -5.836123 13 C s 97 5.497480 4 C s 420 -5.285767 15 F s 43 4.198494 2 C s 99 -3.904351 4 C py 449 -3.541045 16 F s Vector 156 Occ=0.000000D+00 E= 6.497518D-01 MO Center= 4.3D-01, 4.2D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.806687 13 C s 97 10.823355 4 C s 101 -10.541577 4 C s 184 -9.216402 7 C s 275 8.970555 10 C s 271 -7.215016 10 C s 274 -6.735783 10 C pz 185 -5.782236 7 C px 362 -5.664013 13 C s 188 5.364498 7 C s Vector 157 Occ=0.000000D+00 E= 6.564882D-01 MO Center= 4.2D-02, -3.5D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.076811 7 C s 188 6.859058 7 C s 275 4.331642 10 C s 189 -4.234278 7 C px 130 -3.766971 5 F s 362 -3.738461 13 C s 72 3.668360 3 F s 358 3.566731 13 C s 246 -3.467365 9 F s 180 -3.419697 7 C s Vector 158 Occ=0.000000D+00 E= 6.718095D-01 MO Center= 2.6D-01, -2.7D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.277974 7 C s 188 -13.474856 7 C s 275 12.793961 10 C s 101 12.165949 4 C s 358 9.667940 13 C s 271 -9.564801 10 C s 39 -8.426269 2 C s 43 -7.747197 2 C s 362 -6.023502 13 C s 246 -5.759793 9 F s Vector 159 Occ=0.000000D+00 E= 6.763736D-01 MO Center= -2.5D-01, 4.4D-01, -5.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.431365 10 C s 39 13.737143 2 C s 97 -9.589706 4 C s 101 -7.900988 4 C s 14 -5.877216 1 F s 275 5.268690 10 C s 159 4.636519 6 F s 267 -4.447014 10 C s 43 4.383045 2 C s 304 -4.214674 11 F s Vector 160 Occ=0.000000D+00 E= 6.877848D-01 MO Center= -1.9D-01, 3.8D-01, -4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.577890 2 C s 275 15.858298 10 C s 101 15.676113 4 C s 358 15.240257 13 C s 184 10.303476 7 C s 362 -8.980791 13 C s 271 -8.806039 10 C s 97 -8.284902 4 C s 43 -7.357808 2 C s 72 -6.613089 3 F s Vector 161 Occ=0.000000D+00 E= 6.972959D-01 MO Center= 2.4D-01, -2.8D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.803568 7 C s 97 21.557906 4 C s 271 20.998888 10 C s 184 -11.516059 7 C s 362 -9.469143 13 C s 358 -8.599405 13 C s 304 -8.514416 11 F s 333 -7.905824 12 F s 101 -7.845071 4 C s 39 -6.733316 2 C s Vector 162 Occ=0.000000D+00 E= 7.119045D-01 MO Center= -1.8D-01, 1.2D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.396956 4 C s 358 -18.175439 13 C s 275 -12.343640 10 C s 43 -10.993854 2 C s 271 9.410303 10 C s 97 6.206609 4 C s 159 -5.749245 6 F s 420 5.528705 15 F s 103 4.791361 4 C py 354 4.298057 13 C s Vector 163 Occ=0.000000D+00 E= 7.296458D-01 MO Center= 2.4D-01, -1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.659408 10 C s 97 15.212819 4 C s 271 -14.987197 10 C s 362 -9.377000 13 C s 39 -7.519066 2 C s 188 -7.177469 7 C s 333 5.939068 12 F s 184 4.333888 7 C s 217 -4.198143 8 F s 43 4.040580 2 C s Vector 164 Occ=0.000000D+00 E= 7.528939D-01 MO Center= 4.0D-01, -1.4D-01, 6.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.805860 7 C s 275 -20.572337 10 C s 101 -13.185414 4 C s 39 12.866542 2 C s 43 7.741418 2 C s 184 -7.602404 7 C s 271 -5.709670 10 C s 360 5.515860 13 C py 391 5.012621 14 F s 191 4.450717 7 C pz Vector 165 Occ=0.000000D+00 E= 7.680435D-01 MO Center= -2.3D-01, -1.6D-01, 9.8D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.347891 7 C s 39 -16.218319 2 C s 101 15.641337 4 C s 188 -12.601737 7 C s 275 12.298190 10 C s 358 -12.193598 13 C s 43 -7.922944 2 C s 180 -5.427821 7 C s 217 -5.412612 8 F s 362 -4.875377 13 C s Vector 166 Occ=0.000000D+00 E= 7.857332D-01 MO Center= -9.8D-01, 5.9D-01, -5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.503283 13 C s 275 -12.057113 10 C s 39 -11.470929 2 C s 188 11.048117 7 C s 271 -9.432269 10 C s 184 6.760551 7 C s 97 6.206787 4 C s 14 6.120946 1 F s 362 6.070847 13 C s 101 -5.954720 4 C s Vector 167 Occ=0.000000D+00 E= 7.992577D-01 MO Center= -2.5D-01, 1.6D-01, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.385222 4 C s 271 -22.800872 10 C s 39 -20.264137 2 C s 358 18.731359 13 C s 275 7.211374 10 C s 93 -5.692768 4 C s 267 4.969811 10 C s 99 4.904929 4 C py 185 4.285323 7 C px 333 4.058221 12 F s Vector 168 Occ=0.000000D+00 E= 8.092197D-01 MO Center= 5.7D-01, 1.1D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.669298 2 C s 271 5.882259 10 C s 275 5.596884 10 C s 362 -4.611650 13 C s 14 -4.282057 1 F s 35 -3.904056 2 C s 186 -3.848021 7 C py 449 3.322960 16 F s 359 2.863213 13 C px 40 2.752693 2 C px Vector 169 Occ=0.000000D+00 E= 8.242856D-01 MO Center= -1.1D-01, -4.5D-01, 2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.393385 7 C s 271 -15.150452 10 C s 97 -11.027249 4 C s 101 -9.526824 4 C s 43 8.616876 2 C s 180 -5.691131 7 C s 187 5.458862 7 C pz 449 4.775459 16 F s 159 4.662113 6 F s 359 4.572295 13 C px Vector 170 Occ=0.000000D+00 E= 8.879966D-01 MO Center= -3.1D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.957705 4 C s 275 -6.204852 10 C s 188 -4.277436 7 C s 130 -3.712947 5 F s 185 -3.695992 7 C px 189 3.354685 7 C px 102 3.023705 4 C px 333 2.969800 12 F s 100 2.877514 4 C pz 273 -2.773714 10 C py Vector 171 Occ=0.000000D+00 E= 9.144217D-01 MO Center= -2.9D-01, 1.3D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.577985 10 C s 97 -10.964523 4 C s 186 -7.677920 7 C py 358 -5.946614 13 C s 100 -5.753943 4 C pz 39 5.697169 2 C s 246 4.905422 9 F s 273 4.697520 10 C py 130 4.460349 5 F s 217 -4.139719 8 F s Vector 172 Occ=0.000000D+00 E= 9.721704D-01 MO Center= -6.7D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.106436 2 C s 271 7.400750 10 C s 40 4.741729 2 C px 275 4.744243 10 C s 101 3.897751 4 C s 333 -3.657455 12 F s 98 -3.505413 4 C px 362 -3.437082 13 C s 273 3.114932 10 C py 184 -2.941090 7 C s Vector 173 Occ=0.000000D+00 E= 9.822608D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.839959 10 C s 188 6.474645 7 C s 358 -5.919722 13 C s 271 4.538641 10 C s 362 4.203188 13 C s 100 -3.103230 4 C pz 304 -3.025888 11 F s 187 2.751338 7 C pz 360 2.256441 13 C py 101 -2.230216 4 C s Vector 174 Occ=0.000000D+00 E= 9.969230D-01 MO Center= -7.6D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.543461 10 C s 362 -4.662903 13 C s 101 4.477128 4 C s 188 -4.228680 7 C s 100 3.861068 4 C pz 159 3.669891 6 F s 186 -3.536361 7 C py 97 2.600827 4 C s 99 2.173770 4 C py 420 2.181024 15 F s Vector 175 Occ=0.000000D+00 E= 1.026018D+00 MO Center= -1.5D-01, -3.6D-02, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.902065 4 C s 39 8.831746 2 C s 358 -8.274851 13 C s 362 -6.010128 13 C s 275 5.212197 10 C s 271 5.181379 10 C s 188 4.445673 7 C s 184 3.989862 7 C s 272 -3.883202 10 C px 99 -3.851603 4 C py Vector 176 Occ=0.000000D+00 E= 1.028747D+00 MO Center= -1.3D-01, 1.9D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.014373 7 C s 101 -6.226454 4 C s 184 6.095323 7 C s 272 5.299194 10 C px 362 -4.165843 13 C s 185 -3.788002 7 C px 189 -3.214267 7 C px 304 -2.916576 11 F s 42 2.580727 2 C pz 98 -2.587676 4 C px Vector 177 Occ=0.000000D+00 E= 1.059550D+00 MO Center= 3.1D-02, -1.6D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.250914 2 C s 101 -6.288053 4 C s 185 -4.641754 7 C px 360 3.997367 13 C py 186 -3.708191 7 C py 97 -3.569037 4 C s 246 3.478571 9 F s 274 -3.368700 10 C pz 420 -3.368526 15 F s 98 -2.919602 4 C px Vector 178 Occ=0.000000D+00 E= 1.078736D+00 MO Center= -7.9D-01, 3.7D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.876421 4 C s 188 -11.203616 7 C s 184 -6.998844 7 C s 97 5.128053 4 C s 100 4.510532 4 C pz 43 -4.426967 2 C s 39 -4.040324 2 C s 273 3.934503 10 C py 42 -3.293636 2 C pz 362 3.191462 13 C s Vector 179 Occ=0.000000D+00 E= 1.110626D+00 MO Center= -5.4D-01, 1.1D-01, -7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.873685 7 C s 271 -7.916570 10 C s 275 -6.370748 10 C s 188 4.819945 7 C s 358 4.683370 13 C s 359 -3.808941 13 C px 449 -3.754513 16 F s 272 3.656592 10 C px 97 -3.256893 4 C s 100 3.254182 4 C pz Vector 180 Occ=0.000000D+00 E= 1.135319D+00 MO Center= 3.3D-02, 6.9D-02, 5.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.973263 4 C s 275 -8.942085 10 C s 97 8.298204 4 C s 271 -6.878093 10 C s 43 -5.682685 2 C s 39 -5.401910 2 C s 186 -4.650566 7 C py 99 4.174130 4 C py 217 -3.514497 8 F s 41 3.277088 2 C py Vector 181 Occ=0.000000D+00 E= 1.147232D+00 MO Center= -5.3D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.104874 7 C pz 275 -3.407828 10 C s 42 -3.278236 2 C pz 246 2.841240 9 F s 72 -2.768791 3 F s 360 -2.753291 13 C py 362 2.469422 13 C s 43 2.276623 2 C s 449 2.215896 16 F s 39 2.183010 2 C s Vector 182 Occ=0.000000D+00 E= 1.178324D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.731694 7 C s 271 -8.579324 10 C s 358 5.031931 13 C s 184 3.618586 7 C s 272 3.504236 10 C px 14 3.442985 1 F s 361 -3.318603 13 C pz 275 -3.180035 10 C s 42 -2.568398 2 C pz 101 -2.541132 4 C s Vector 183 Occ=0.000000D+00 E= 1.190146D+00 MO Center= -5.1D-01, 3.0D-01, -1.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.863317 4 C s 271 9.433301 10 C s 188 -8.887433 7 C s 184 -6.974351 7 C s 358 -5.453447 13 C s 361 4.191267 13 C pz 43 -4.043015 2 C s 42 -3.831337 2 C pz 275 3.439622 10 C s 97 3.352481 4 C s Vector 184 Occ=0.000000D+00 E= 1.205287D+00 MO Center= -3.3D-01, 1.3D-01, -3.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.333553 7 C s 271 -5.782699 10 C s 188 4.366975 7 C s 97 -4.107830 4 C s 39 3.700962 2 C s 358 3.459584 13 C s 41 -3.132198 2 C py 187 3.078946 7 C pz 43 -2.073345 2 C s 362 -2.073970 13 C s Vector 185 Occ=0.000000D+00 E= 1.218153D+00 MO Center= -6.1D-01, 3.6D-01, -2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.581714 2 C py 271 -4.873764 10 C s 39 -4.514499 2 C s 98 -4.135380 4 C px 184 3.317145 7 C s 99 2.564589 4 C py 10 -2.396382 1 F s 186 2.284184 7 C py 359 2.271254 13 C px 275 2.028530 10 C s Vector 186 Occ=0.000000D+00 E= 1.244280D+00 MO Center= -5.8D-02, -1.3D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.699090 13 C s 271 -6.082205 10 C s 39 5.788008 2 C s 361 -5.162869 13 C pz 274 -4.296895 10 C pz 184 3.960044 7 C s 43 3.849911 2 C s 99 -2.970029 4 C py 101 -2.936835 4 C s 372 -2.592105 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256204D+00 MO Center= 2.8D-01, 9.2D-02, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.907440 13 C s 39 3.101772 2 C s 98 3.110390 4 C px 449 -2.828121 16 F s 101 -2.357351 4 C s 275 2.176355 10 C s 359 -2.092518 13 C px 180 -2.055810 7 C s 271 -2.046468 10 C s 185 1.988316 7 C px Vector 188 Occ=0.000000D+00 E= 1.259947D+00 MO Center= -2.3D-02, 8.9D-02, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.590061 4 C s 188 4.557025 7 C s 184 -3.681716 7 C s 39 -3.074855 2 C s 14 3.056781 1 F s 101 -3.060976 4 C s 333 -2.921583 12 F s 273 2.827210 10 C py 391 2.475040 14 F s 42 -2.295792 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265063D+00 MO Center= 1.7D-01, 2.3D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.377536 7 C s 271 -12.868635 10 C s 97 -9.008503 4 C s 101 5.203281 4 C s 267 4.722139 10 C s 180 -3.950644 7 C s 288 3.602971 10 C dyy 43 -3.273965 2 C s 285 3.160075 10 C dxx 290 3.114025 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286317D+00 MO Center= -1.1D-01, -1.6D-01, -5.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.574134 7 C s 14 -3.171265 1 F s 43 -3.052766 2 C s 97 -2.923751 4 C s 39 2.744685 2 C s 188 2.591148 7 C s 242 2.275885 9 F s 159 2.233353 6 F s 304 2.227481 11 F s 72 2.111056 3 F s Vector 191 Occ=0.000000D+00 E= 1.294989D+00 MO Center= 4.7D-02, -8.8D-02, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.520637 10 C s 101 4.322903 4 C s 97 -4.092210 4 C s 188 -3.409669 7 C s 362 -3.172783 13 C s 72 -2.703865 3 F s 272 -2.316046 10 C px 159 -2.213786 6 F s 304 2.164177 11 F s 100 -2.143820 4 C pz Vector 192 Occ=0.000000D+00 E= 1.299597D+00 MO Center= 6.4D-01, 1.1D-01, 6.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.962260 10 C s 43 -6.125063 2 C s 101 5.853567 4 C s 362 -5.427960 13 C s 420 3.173944 15 F s 184 -2.460905 7 C s 97 -2.446870 4 C s 188 -2.398437 7 C s 186 -2.334420 7 C py 103 2.277091 4 C py Vector 193 Occ=0.000000D+00 E= 1.310624D+00 MO Center= 1.6D-01, -2.9D-01, 3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.886052 10 C s 101 2.598694 4 C s 391 2.548644 14 F s 97 2.527469 4 C s 184 -2.461287 7 C s 72 2.159144 3 F s 449 -2.141225 16 F s 98 -1.965775 4 C px 43 -1.876362 2 C s 185 -1.843111 7 C px Vector 194 Occ=0.000000D+00 E= 1.315272D+00 MO Center= 2.6D-01, -6.6D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.274843 10 C s 362 -7.972205 13 C s 43 -4.167798 2 C s 358 3.925302 13 C s 101 3.221350 4 C s 246 -2.937711 9 F s 184 -2.784611 7 C s 271 -2.770675 10 C s 185 2.258485 7 C px 203 2.269035 7 C dzz Vector 195 Occ=0.000000D+00 E= 1.320229D+00 MO Center= -2.4D-01, 4.6D-01, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.760912 10 C s 188 -4.770714 7 C s 358 -4.066440 13 C s 97 -3.825299 4 C s 329 -3.499614 12 F s 43 3.427249 2 C s 362 3.334488 13 C s 101 -2.557797 4 C s 274 2.528854 10 C pz 184 2.335066 7 C s Vector 196 Occ=0.000000D+00 E= 1.323758D+00 MO Center= -1.9D-01, -1.8D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.036957 7 C s 184 -4.000085 7 C s 98 3.896319 4 C px 185 3.595747 7 C px 217 -3.023438 8 F s 39 2.385797 2 C s 68 2.206872 3 F s 271 -2.048772 10 C s 362 -1.971026 13 C s 420 -1.944230 15 F s Vector 197 Occ=0.000000D+00 E= 1.333115D+00 MO Center= 2.0D-01, 1.3D-01, 2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.090464 2 C s 101 -8.737966 4 C s 188 -4.445451 7 C s 39 -4.410750 2 C s 184 4.181340 7 C s 159 2.890122 6 F s 275 2.885127 10 C s 97 -2.722626 4 C s 103 -2.402991 4 C py 271 -2.413873 10 C s Vector 198 Occ=0.000000D+00 E= 1.341476D+00 MO Center= 3.4D-02, 3.3D-02, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.730470 4 C s 184 -9.469562 7 C s 97 9.017023 4 C s 358 5.683966 13 C s 188 5.173520 7 C s 43 4.308144 2 C s 93 -2.698068 4 C s 98 2.468552 4 C px 449 -2.431025 16 F s 39 -2.375345 2 C s Vector 199 Occ=0.000000D+00 E= 1.343981D+00 MO Center= -6.4D-02, 4.9D-02, 3.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.924930 13 C s 188 -7.171488 7 C s 101 6.617308 4 C s 97 6.369175 4 C s 39 -5.656057 2 C s 43 -5.132406 2 C s 271 -4.881237 10 C s 275 -3.695677 10 C s 278 -3.653478 10 C pz 449 -3.442802 16 F s Vector 200 Occ=0.000000D+00 E= 1.350366D+00 MO Center= -5.9D-01, -4.6D-02, -4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.386120 10 C s 275 -6.307916 10 C s 101 5.670419 4 C s 97 -3.531202 4 C s 43 -2.646408 2 C s 267 -2.401671 10 C s 188 2.187501 7 C s 242 2.114924 9 F s 184 -2.025326 7 C s 159 -1.985742 6 F s Vector 201 Occ=0.000000D+00 E= 1.355718D+00 MO Center= 1.5D-01, 7.1D-02, 8.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.649679 7 C s 184 -7.690831 7 C s 275 -6.168223 10 C s 271 5.367028 10 C s 97 3.595057 4 C s 362 -3.391960 13 C s 274 -3.347076 10 C pz 278 2.910137 10 C pz 187 -2.854067 7 C pz 43 -2.827810 2 C s Vector 202 Occ=0.000000D+00 E= 1.359939D+00 MO Center= -1.2D-01, -4.2D-01, 7.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.357478 7 C s 362 -5.540291 13 C s 39 4.050650 2 C s 101 -3.742827 4 C s 213 3.445520 8 F s 217 -3.328335 8 F s 43 2.898324 2 C s 191 2.691732 7 C pz 271 2.699084 10 C s 391 2.250158 14 F s Vector 203 Occ=0.000000D+00 E= 1.364715D+00 MO Center= 6.8D-02, 1.2D-01, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.189688 2 C s 101 -10.936909 4 C s 362 -9.697352 13 C s 275 9.611847 10 C s 103 -4.606927 4 C py 278 3.337957 10 C pz 45 -2.817099 2 C py 391 2.738597 14 F s 188 -2.690950 7 C s 387 -2.695624 14 F s Vector 204 Occ=0.000000D+00 E= 1.372848D+00 MO Center= -9.9D-02, 1.2D-01, -9.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.744023 4 C s 275 11.457268 10 C s 188 -10.571832 7 C s 362 -7.535564 13 C s 43 -7.150105 2 C s 97 -4.758758 4 C s 184 3.964005 7 C s 271 -3.926219 10 C s 39 -2.769738 2 C s 126 -2.761855 5 F s Vector 205 Occ=0.000000D+00 E= 1.379443D+00 MO Center= 4.4D-01, -3.7D-02, 3.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.112702 10 C s 101 -10.448868 4 C s 189 -5.119222 7 C px 188 -4.307714 7 C s 271 -3.459149 10 C s 97 3.424899 4 C s 191 -3.434656 7 C pz 278 -3.039704 10 C pz 102 -2.846622 4 C px 276 -2.791935 10 C px Vector 206 Occ=0.000000D+00 E= 1.384285D+00 MO Center= 4.5D-01, -2.4D-01, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.382548 10 C s 362 -5.691964 13 C s 43 5.631541 2 C s 188 -5.484871 7 C s 358 -3.777206 13 C s 300 3.326772 11 F s 101 -2.782756 4 C s 387 2.321703 14 F s 272 -2.215709 10 C px 42 2.012595 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387525D+00 MO Center= 6.2D-02, 2.9D-01, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.540294 4 C s 188 -4.952240 7 C s 362 -4.251670 13 C s 184 4.082704 7 C s 358 3.470753 13 C s 97 2.712386 4 C s 43 -2.687600 2 C s 189 2.574107 7 C px 126 2.210104 5 F s 242 -2.217111 9 F s Vector 208 Occ=0.000000D+00 E= 1.391866D+00 MO Center= -3.8D-02, 3.9D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.048391 7 C s 275 -15.445839 10 C s 101 -8.241343 4 C s 362 6.471555 13 C s 39 -5.409193 2 C s 97 4.031641 4 C s 102 -3.799436 4 C px 43 -3.383357 2 C s 300 -3.161538 11 F s 277 2.227395 10 C py Vector 209 Occ=0.000000D+00 E= 1.395555D+00 MO Center= -4.7D-03, -2.3D-01, 9.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.556889 7 C s 101 -10.246781 4 C s 184 6.826895 7 C s 358 -6.565021 13 C s 275 -6.045917 10 C s 274 3.596773 10 C pz 102 -3.059210 4 C px 278 2.588405 10 C pz 271 2.562017 10 C s 445 2.502164 16 F s Vector 210 Occ=0.000000D+00 E= 1.409423D+00 MO Center= 2.3D-02, 2.6D-01, -4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.638758 4 C s 275 -15.721288 10 C s 189 5.809916 7 C px 362 5.646141 13 C s 271 5.227880 10 C s 43 -5.080902 2 C s 184 -5.052421 7 C s 358 -4.761185 13 C s 102 3.711881 4 C px 191 3.656006 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413630D+00 MO Center= -4.4D-01, 8.5D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.399930 10 C s 39 6.386233 2 C s 362 -6.097103 13 C s 101 -3.909109 4 C s 188 3.890918 7 C s 416 -3.548690 15 F s 43 -3.530696 2 C s 10 -3.180255 1 F s 14 3.093544 1 F s 97 -2.324470 4 C s Vector 212 Occ=0.000000D+00 E= 1.420726D+00 MO Center= 8.0D-01, -2.6D-01, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.793166 7 C s 275 -18.848922 10 C s 362 5.354341 13 C s 191 3.800357 7 C pz 101 -3.673483 4 C s 278 2.712258 10 C pz 276 2.586332 10 C px 277 2.574108 10 C py 97 -2.347067 4 C s 213 1.963239 8 F s Vector 213 Occ=0.000000D+00 E= 1.426819D+00 MO Center= -6.0D-02, -3.7D-01, 8.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.536916 13 C s 275 -5.850353 10 C s 271 5.128739 10 C s 43 -5.065283 2 C s 278 -4.918142 10 C pz 358 -4.758134 13 C s 97 -3.703183 4 C s 101 3.350353 4 C s 242 -2.855252 9 F s 103 2.776569 4 C py Vector 214 Occ=0.000000D+00 E= 1.429949D+00 MO Center= -3.7D-01, 5.4D-02, -9.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.565550 7 C s 275 -21.043266 10 C s 101 -18.370379 4 C s 102 -4.578077 4 C px 191 4.175898 7 C pz 246 -3.740998 9 F s 190 3.716983 7 C py 278 3.499054 10 C pz 276 3.080455 10 C px 43 2.858297 2 C s Vector 215 Occ=0.000000D+00 E= 1.436711D+00 MO Center= 3.5D-01, -2.4D-01, 1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.900456 7 C s 101 -16.135531 4 C s 358 -5.728452 13 C s 43 5.603513 2 C s 275 -5.578507 10 C s 97 5.422141 4 C s 271 -3.822670 10 C s 362 -3.258779 13 C s 361 -3.066606 13 C pz 416 2.351353 15 F s Vector 216 Occ=0.000000D+00 E= 1.442213D+00 MO Center= -5.7D-01, 1.9D-01, 2.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.667629 7 C s 43 -9.092202 2 C s 184 -5.808708 7 C s 39 -4.725416 2 C s 103 3.995061 4 C py 189 -3.551170 7 C px 360 -3.187540 13 C py 99 -3.039613 4 C py 102 -2.812453 4 C px 387 -2.592447 14 F s Vector 217 Occ=0.000000D+00 E= 1.459651D+00 MO Center= -1.2D-01, 1.7D-01, 8.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.131069 2 C s 101 -5.360447 4 C s 271 4.585260 10 C s 362 3.808269 13 C s 188 3.699561 7 C s 72 -2.982150 3 F s 387 2.740756 14 F s 97 -2.572453 4 C s 333 -2.502543 12 F s 304 -2.350779 11 F s Vector 218 Occ=0.000000D+00 E= 1.464977D+00 MO Center= 1.4D-01, 4.5D-01, -2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.980039 7 C s 362 -10.812441 13 C s 275 7.567415 10 C s 271 -6.474635 10 C s 43 -5.619947 2 C s 278 3.628118 10 C pz 97 -2.665361 4 C s 365 2.519458 13 C pz 449 2.235369 16 F s 333 -1.993504 12 F s Vector 219 Occ=0.000000D+00 E= 1.466306D+00 MO Center= 6.2D-02, -8.8D-02, 3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.734903 4 C s 188 -7.679144 7 C s 39 -5.650438 2 C s 97 4.602745 4 C s 43 -4.416205 2 C s 271 -3.895371 10 C s 189 3.735976 7 C px 126 3.644518 5 F s 130 -3.655156 5 F s 362 -3.518681 13 C s Vector 220 Occ=0.000000D+00 E= 1.481983D+00 MO Center= -3.5D-01, 3.4D-01, 5.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.175970 10 C s 362 -7.578511 13 C s 101 7.306861 4 C s 184 -6.807369 7 C s 358 4.480452 13 C s 130 -4.344441 5 F s 97 3.996880 4 C s 333 -3.559698 12 F s 159 -3.490291 6 F s 329 3.175764 12 F s Vector 221 Occ=0.000000D+00 E= 1.486383D+00 MO Center= -5.3D-03, -2.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.125403 4 C s 271 -4.241500 10 C s 358 3.961402 13 C s 246 -3.182269 9 F s 362 -3.134542 13 C s 387 -3.068628 14 F s 275 -3.018864 10 C s 188 2.821010 7 C s 274 -2.728020 10 C pz 189 2.661952 7 C px Vector 222 Occ=0.000000D+00 E= 1.496445D+00 MO Center= -5.0D-01, 1.1D-01, -2.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -7.581049 10 C s 43 7.314770 2 C s 39 4.932830 2 C s 97 4.616373 4 C s 271 -3.704110 10 C s 362 3.578924 13 C s 68 3.172132 3 F s 72 -3.097131 3 F s 467 -2.822115 17 H s 188 -2.779986 7 C s Vector 223 Occ=0.000000D+00 E= 1.501453D+00 MO Center= 1.0D-01, 2.1D-02, -2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.976831 10 C s 101 -14.408523 4 C s 362 -10.809839 13 C s 39 7.919619 2 C s 43 5.754270 2 C s 304 -5.142026 11 F s 185 5.042251 7 C px 276 -4.514787 10 C px 333 -4.067068 12 F s 97 3.500353 4 C s Vector 224 Occ=0.000000D+00 E= 1.509953D+00 MO Center= 3.2D-01, -2.0D-01, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.919597 13 C s 275 -7.071532 10 C s 188 6.324974 7 C s 391 -4.221730 14 F s 354 -3.712025 13 C s 420 -3.728460 15 F s 359 3.542368 13 C px 184 3.468838 7 C s 39 3.393903 2 C s 372 -3.113187 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516537D+00 MO Center= -7.0D-01, -2.0D-01, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.774817 4 C s 43 -10.769909 2 C s 358 7.931880 13 C s 39 6.296092 2 C s 362 -4.548115 13 C s 130 -4.179094 5 F s 217 -3.971127 8 F s 72 -3.229237 3 F s 103 3.062932 4 C py 449 -3.036683 16 F s Vector 226 Occ=0.000000D+00 E= 1.539160D+00 MO Center= 2.0D-01, -9.7D-02, 2.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.694351 10 C s 101 -8.881346 4 C s 362 -7.453449 13 C s 271 7.062598 10 C s 97 -5.011055 4 C s 188 -4.035870 7 C s 189 -3.771778 7 C px 391 -3.444762 14 F s 185 -3.208327 7 C px 358 3.108918 13 C s Vector 227 Occ=0.000000D+00 E= 1.542393D+00 MO Center= -1.6D-01, 2.7D-01, -6.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.239681 4 C s 275 17.727433 10 C s 188 -15.967486 7 C s 43 -14.915649 2 C s 362 -10.050850 13 C s 184 6.796348 7 C s 97 -6.606081 4 C s 358 -6.352782 13 C s 333 -5.706949 12 F s 130 -5.552597 5 F s Vector 228 Occ=0.000000D+00 E= 1.545765D+00 MO Center= -3.2D-01, 1.4D-01, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.147765 10 C s 188 -10.598932 7 C s 358 9.312647 13 C s 271 -8.445098 10 C s 39 -6.679150 2 C s 184 5.828624 7 C s 362 -5.643587 13 C s 97 4.616918 4 C s 273 3.082002 10 C py 191 -3.017198 7 C pz Vector 229 Occ=0.000000D+00 E= 1.557985D+00 MO Center= 4.0D-01, -5.4D-02, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.747868 7 C s 362 -5.881768 13 C s 271 -4.719186 10 C s 184 -4.472825 7 C s 275 4.152715 10 C s 43 -3.973703 2 C s 97 -3.523585 4 C s 217 -2.608198 8 F s 290 2.472273 10 C dzz 40 2.238095 2 C px Vector 230 Occ=0.000000D+00 E= 1.582128D+00 MO Center= -6.3D-01, 3.5D-01, -3.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.680417 2 C s 101 -12.017677 4 C s 43 9.936446 2 C s 358 -6.439128 13 C s 97 4.886294 4 C s 35 -4.323648 2 C s 271 -3.577329 10 C s 14 -3.536186 1 F s 58 -3.549338 2 C dzz 449 3.473794 16 F s Vector 231 Occ=0.000000D+00 E= 1.582416D+00 MO Center= -2.6D-01, -2.4D-01, -2.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.998590 4 C s 358 -9.277659 13 C s 43 -9.219093 2 C s 271 -6.349074 10 C s 275 -5.391287 10 C s 97 5.160625 4 C s 188 -4.288880 7 C s 184 3.915959 7 C s 333 3.788574 12 F s 103 3.435194 4 C py Vector 232 Occ=0.000000D+00 E= 1.590619D+00 MO Center= 5.2D-01, -2.9D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.357384 7 C s 101 -10.518553 4 C s 362 -9.750834 13 C s 275 8.151198 10 C s 184 6.218238 7 C s 217 -6.178256 8 F s 246 -5.676298 9 F s 333 -5.597833 12 F s 271 5.515090 10 C s 358 4.641327 13 C s Vector 233 Occ=0.000000D+00 E= 1.609011D+00 MO Center= 2.9D-02, -1.6D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.546365 10 C s 97 -9.442734 4 C s 43 -5.620718 2 C s 184 -5.411813 7 C s 358 4.993118 13 C s 275 -4.339073 10 C s 333 -3.728112 12 F s 188 3.654826 7 C s 101 3.569007 4 C s 362 3.544037 13 C s Vector 234 Occ=0.000000D+00 E= 1.616485D+00 MO Center= -2.4D-01, 8.3D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.674741 4 C s 271 -13.632409 10 C s 275 -11.573299 10 C s 358 -10.280721 13 C s 101 8.952491 4 C s 188 4.580730 7 C s 43 -4.495586 2 C s 333 4.412050 12 F s 130 -4.120766 5 F s 93 -4.091528 4 C s Vector 235 Occ=0.000000D+00 E= 1.623658D+00 MO Center= 9.0D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.794886 7 C s 101 10.391642 4 C s 39 -8.385179 2 C s 180 -7.631006 7 C s 43 -7.383033 2 C s 198 -5.980065 7 C dxx 246 -5.962128 9 F s 358 -5.783829 13 C s 97 -5.697855 4 C s 275 5.606167 10 C s Vector 236 Occ=0.000000D+00 E= 1.646198D+00 MO Center= 4.7D-01, 9.1D-02, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.465763 13 C s 271 -11.844729 10 C s 97 11.522977 4 C s 101 8.595887 4 C s 43 -6.616004 2 C s 275 -5.942040 10 C s 39 5.802457 2 C s 354 -4.849293 13 C s 362 4.492072 13 C s 130 -3.944296 5 F s Vector 237 Occ=0.000000D+00 E= 1.664010D+00 MO Center= 4.7D-01, 9.0D-02, 6.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.120227 7 C s 188 14.152619 7 C s 101 -10.864888 4 C s 358 -7.724748 13 C s 275 -7.323891 10 C s 97 -6.452236 4 C s 180 -5.055600 7 C s 43 4.684655 2 C s 39 -4.497960 2 C s 203 -4.111743 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.666634D+00 MO Center= -2.1D-02, -3.3D-01, -4.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.901256 7 C s 275 -9.416477 10 C s 358 -8.694563 13 C s 39 -6.855450 2 C s 271 -6.803297 10 C s 188 6.753074 7 C s 97 -5.869537 4 C s 362 5.302604 13 C s 180 -4.071258 7 C s 201 -3.824502 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694772D+00 MO Center= 1.0D-02, -1.4D-01, 8.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.528762 10 C s 97 21.081071 4 C s 358 -19.774640 13 C s 39 -10.665488 2 C s 101 9.146708 4 C s 267 -6.540343 10 C s 275 6.538656 10 C s 159 -5.430471 6 F s 43 -5.321668 2 C s 93 -5.175526 4 C s Vector 240 Occ=0.000000D+00 E= 1.709710D+00 MO Center= -2.0D-01, 2.8D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.456886 2 C s 97 -11.470507 4 C s 358 -11.431292 13 C s 43 5.658243 2 C s 184 -5.662175 7 C s 271 5.138176 10 C s 35 -4.855573 2 C s 272 -4.812188 10 C px 40 4.762844 2 C px 186 -4.702712 7 C py Vector 241 Occ=0.000000D+00 E= 1.750132D+00 MO Center= -1.6D-01, 4.3D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.721872 4 C s 39 19.186518 2 C s 271 13.440515 10 C s 101 8.845847 4 C s 358 -8.138832 13 C s 275 -7.792228 10 C s 35 -6.072877 2 C s 93 5.155586 4 C s 53 -4.576280 2 C dxx 329 -3.767177 12 F s Vector 242 Occ=0.000000D+00 E= 1.772238D+00 MO Center= 5.6D-02, -1.8D-01, -7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.809043 7 C s 271 -14.831187 10 C s 358 11.503643 13 C s 188 -10.436269 7 C s 97 -10.118838 4 C s 180 -5.569569 7 C s 275 5.534432 10 C s 198 -3.924730 7 C dxx 267 3.928781 10 C s 203 -3.668447 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.794218D+00 MO Center= -1.5D-01, -6.3D-03, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.885456 10 C s 242 3.340613 9 F s 275 3.306425 10 C s 304 -2.918589 11 F s 126 -2.832472 5 F s 100 2.778539 4 C pz 213 -2.747659 8 F s 387 -2.755827 14 F s 186 -2.322804 7 C py 329 2.257299 12 F s Vector 244 Occ=0.000000D+00 E= 1.830677D+00 MO Center= -2.9D-01, 3.0D-01, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.310143 2 C s 271 7.095153 10 C s 97 5.583851 4 C s 184 4.353945 7 C s 445 -3.122736 16 F s 242 -2.934258 9 F s 10 -2.706192 1 F s 187 -2.631484 7 C pz 126 -2.534679 5 F s 213 -2.338211 8 F s Vector 245 Occ=0.000000D+00 E= 1.958234D+00 MO Center= 1.6D-02, -1.8D-01, 3.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.949732 7 C s 275 -4.656080 10 C s 97 -4.074296 4 C s 39 3.035182 2 C s 101 -2.975189 4 C s 358 -2.333046 13 C s 449 1.447959 16 F s 271 1.093522 10 C s 276 1.070039 10 C px 445 -0.956715 16 F s Vector 246 Occ=0.000000D+00 E= 1.975425D+00 MO Center= 6.1D-01, -5.2D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.554137 4 C s 39 -4.184350 2 C s 184 -3.261252 7 C s 275 2.326016 10 C s 271 1.853459 10 C s 362 -1.843512 13 C s 188 1.568903 7 C s 43 -1.357383 2 C s 185 1.315161 7 C px 93 -1.143603 4 C s Vector 247 Occ=0.000000D+00 E= 1.991554D+00 MO Center= 2.8D-01, 1.4D-02, -3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.940027 2 C s 97 -3.242800 4 C s 188 -2.180050 7 C s 43 1.958682 2 C s 358 1.844663 13 C s 189 1.464976 7 C px 40 1.377505 2 C px 35 -1.209041 2 C s 246 1.128212 9 F s 14 -1.056804 1 F s Vector 248 Occ=0.000000D+00 E= 2.002206D+00 MO Center= 2.3D-02, 5.0D-02, 3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.265694 2 C s 188 -2.663398 7 C s 184 -2.289453 7 C s 271 2.091571 10 C s 358 -2.069621 13 C s 97 -1.699394 4 C s 14 -1.591422 1 F s 100 1.502893 4 C pz 273 -1.495927 10 C py 101 1.436758 4 C s Vector 249 Occ=0.000000D+00 E= 2.010379D+00 MO Center= 3.5D-02, -7.5D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.126961 10 C s 101 3.622541 4 C s 188 -3.433604 7 C s 97 -2.729434 4 C s 43 -2.071558 2 C s 39 1.556151 2 C s 126 1.439460 5 F s 100 -1.188783 4 C pz 362 -1.066683 13 C s 445 1.035836 16 F s Vector 250 Occ=0.000000D+00 E= 2.029096D+00 MO Center= -3.9D-01, -8.6D-02, -6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.563703 4 C s 39 -4.011007 2 C s 187 -2.288292 7 C pz 188 -2.240899 7 C s 101 1.372757 4 C s 274 -1.359598 10 C pz 272 -1.339436 10 C px 93 -1.328791 4 C s 184 -1.301596 7 C s 242 -1.153982 9 F s Vector 251 Occ=0.000000D+00 E= 2.037251D+00 MO Center= 5.8D-01, -1.0D-01, 9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.437767 4 C s 39 -2.972562 2 C s 184 -2.851311 7 C s 188 -2.579522 7 C s 358 -2.512234 13 C s 43 -2.455229 2 C s 97 2.424451 4 C s 360 1.730557 13 C py 391 1.531942 14 F s 449 -1.518386 16 F s Vector 252 Occ=0.000000D+00 E= 2.044022D+00 MO Center= 8.3D-01, -2.5D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.756401 2 C s 184 -2.450601 7 C s 275 -2.205384 10 C s 362 2.176249 13 C s 272 2.039810 10 C px 300 -1.961977 11 F s 329 -1.919970 12 F s 97 1.734685 4 C s 359 -1.691063 13 C px 358 1.597860 13 C s Vector 253 Occ=0.000000D+00 E= 2.053995D+00 MO Center= -1.3D-02, 7.1D-02, -2.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.942744 7 C s 362 -4.177589 13 C s 275 3.058784 10 C s 43 -2.959006 2 C s 39 2.673035 2 C s 184 2.091856 7 C s 333 -1.817623 12 F s 358 1.800342 13 C s 271 1.764166 10 C s 217 -1.661033 8 F s Vector 254 Occ=0.000000D+00 E= 2.064611D+00 MO Center= 9.2D-02, -2.2D-01, -5.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.450390 10 C s 97 4.289631 4 C s 101 3.360748 4 C s 271 -2.919323 10 C s 188 2.254525 7 C s 358 1.887325 13 C s 43 -1.807103 2 C s 39 -1.698944 2 C s 191 1.421250 7 C pz 93 -1.307765 4 C s Vector 255 Occ=0.000000D+00 E= 2.073081D+00 MO Center= -2.9D-01, -3.2D-01, -5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.649607 13 C s 101 4.155149 4 C s 362 -3.856155 13 C s 39 3.411084 2 C s 97 -2.819619 4 C s 274 -2.550625 10 C pz 184 -2.369370 7 C s 271 -1.602765 10 C s 275 1.589649 10 C s 189 1.445685 7 C px Vector 256 Occ=0.000000D+00 E= 2.086318D+00 MO Center= 1.6D-01, 4.9D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.210346 2 C s 188 -4.170469 7 C s 97 -3.004998 4 C s 101 -2.780420 4 C s 184 -2.649603 7 C s 271 2.483212 10 C s 14 -2.405352 1 F s 358 -2.150409 13 C s 217 1.527008 8 F s 39 1.496663 2 C s Vector 257 Occ=0.000000D+00 E= 2.090390D+00 MO Center= 4.3D-01, -4.2D-01, 5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.858553 2 C s 188 -5.507788 7 C s 358 4.089559 13 C s 184 -4.035467 7 C s 101 3.080786 4 C s 97 2.392041 4 C s 35 -1.857904 2 C s 362 1.603121 13 C s 53 -1.365693 2 C dxx 275 1.325948 10 C s Vector 258 Occ=0.000000D+00 E= 2.101475D+00 MO Center= 2.6D-01, 1.4D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.652407 10 C s 97 4.081079 4 C s 358 2.356649 13 C s 101 -2.190958 4 C s 271 -2.064841 10 C s 189 -2.034669 7 C px 213 -1.842834 8 F s 362 -1.843085 13 C s 185 1.659295 7 C px 304 -1.480304 11 F s Vector 259 Occ=0.000000D+00 E= 2.113061D+00 MO Center= -4.0D-01, -9.2D-02, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.120933 7 C s 101 -6.897501 4 C s 271 -5.873579 10 C s 184 -3.791312 7 C s 39 3.521069 2 C s 275 -3.365067 10 C s 99 -2.242696 4 C py 98 1.870242 4 C px 102 -1.873293 4 C px 213 1.597757 8 F s Vector 260 Occ=0.000000D+00 E= 2.116206D+00 MO Center= 9.5D-02, -1.7D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.463952 2 C s 97 4.309749 4 C s 184 -3.421913 7 C s 271 -3.093581 10 C s 188 -2.549964 7 C s 101 1.767585 4 C s 130 -1.686603 5 F s 35 -1.577801 2 C s 185 1.321670 7 C px 53 -1.150350 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135397D+00 MO Center= -6.1D-01, -5.0D-03, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.471211 4 C s 275 3.638513 10 C s 184 -2.973202 7 C s 271 2.391742 10 C s 188 -1.966059 7 C s 93 -1.807753 4 C s 100 1.518982 4 C pz 358 -1.472292 13 C s 126 -1.457134 5 F s 300 -1.405231 11 F s Vector 262 Occ=0.000000D+00 E= 2.147315D+00 MO Center= 3.9D-01, 3.0D-01, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.639846 13 C s 184 -7.004074 7 C s 274 -2.693551 10 C pz 275 -2.627360 10 C s 354 -2.517832 13 C s 362 2.507316 13 C s 185 -2.347149 7 C px 97 -2.118793 4 C s 39 -1.982154 2 C s 217 1.881530 8 F s Vector 263 Occ=0.000000D+00 E= 2.181324D+00 MO Center= -6.3D-01, 3.4D-01, -6.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.879287 7 C s 271 -5.827978 10 C s 97 -3.801255 4 C s 358 3.790472 13 C s 188 3.293463 7 C s 246 -1.712299 9 F s 329 1.666959 12 F s 98 -1.556285 4 C px 361 -1.521341 13 C pz 274 -1.319076 10 C pz Vector 264 Occ=0.000000D+00 E= 2.203034D+00 MO Center= 3.7D-01, 3.8D-02, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.302768 10 C s 97 -5.255392 4 C s 39 5.053705 2 C s 333 -3.054773 12 F s 186 -2.997306 7 C py 267 -2.749098 10 C s 273 2.395218 10 C py 275 2.182818 10 C s 358 -2.148478 13 C s 329 -1.953767 12 F s Vector 265 Occ=0.000000D+00 E= 2.220856D+00 MO Center= -6.6D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.264696 4 C s 39 -4.629295 2 C s 188 4.140661 7 C s 362 -3.146601 13 C s 43 -2.988585 2 C s 101 2.850687 4 C s 93 -2.115044 4 C s 130 -1.874791 5 F s 217 -1.860699 8 F s 35 1.750723 2 C s Vector 266 Occ=0.000000D+00 E= 2.236839D+00 MO Center= -2.8D-01, 5.7D-01, -2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.922818 10 C s 184 -4.169546 7 C s 39 -3.451761 2 C s 101 2.323567 4 C s 275 2.258017 10 C s 304 -2.248391 11 F s 188 -1.631192 7 C s 42 -1.587100 2 C pz 97 1.571752 4 C s 267 -1.481412 10 C s Vector 267 Occ=0.000000D+00 E= 2.280643D+00 MO Center= 3.8D-02, -3.7D-01, 7.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.087449 7 C s 358 -7.170226 13 C s 101 4.551565 4 C s 97 -3.566098 4 C s 180 -3.283693 7 C s 213 -2.525877 8 F s 217 -2.338188 8 F s 186 -2.129094 7 C py 198 -2.114637 7 C dxx 203 -2.079113 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291616D+00 MO Center= 1.4D-01, -2.9D-01, 3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.795610 10 C s 184 -9.124791 7 C s 275 -4.352778 10 C s 187 -3.493065 7 C pz 188 3.289076 7 C s 358 -3.291439 13 C s 267 -2.870056 10 C s 43 -2.816765 2 C s 97 -2.351727 4 C s 272 -2.294345 10 C px Vector 269 Occ=0.000000D+00 E= 2.318057D+00 MO Center= 2.4D-01, 6.6D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.350685 10 C s 275 4.452880 10 C s 184 3.980405 7 C s 358 3.400675 13 C s 242 -2.836425 9 F s 39 -2.611624 2 C s 187 -2.037762 7 C pz 362 -2.020926 13 C s 246 -1.953653 9 F s 97 1.817577 4 C s Vector 270 Occ=0.000000D+00 E= 2.328980D+00 MO Center= -1.8D-01, 3.8D-03, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.494467 13 C s 184 4.272411 7 C s 39 -3.546518 2 C s 272 2.742975 10 C px 100 2.529437 4 C pz 304 -2.205688 11 F s 273 -1.699904 10 C py 159 1.687544 6 F s 300 -1.677384 11 F s 186 1.571622 7 C py Vector 271 Occ=0.000000D+00 E= 2.339385D+00 MO Center= 4.3D-02, 2.4D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.796401 4 C s 184 -12.341419 7 C s 188 7.289731 7 C s 275 -4.959000 10 C s 101 -4.082570 4 C s 93 -3.226859 4 C s 180 2.955290 7 C s 271 2.498819 10 C s 186 -2.102884 7 C py 39 2.083394 2 C s Vector 272 Occ=0.000000D+00 E= 2.387990D+00 MO Center= 1.5D-01, -4.2D-01, 5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.902870 10 C s 184 4.651242 7 C s 97 -3.369192 4 C s 101 -2.731025 4 C s 358 -2.601853 13 C s 100 -2.184503 4 C pz 267 -2.183655 10 C s 43 1.865254 2 C s 359 1.835752 13 C px 188 1.714623 7 C s Vector 273 Occ=0.000000D+00 E= 2.412263D+00 MO Center= 2.2D-01, 1.9D-01, 5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.245290 7 C s 97 1.866950 4 C s 275 -1.691866 10 C s 101 -1.609347 4 C s 184 -0.919500 7 C s 329 -0.922727 12 F s 271 0.867924 10 C s 360 0.846329 13 C py 41 -0.772834 2 C py 391 0.771868 14 F s Vector 274 Occ=0.000000D+00 E= 2.426220D+00 MO Center= 7.4D-02, 2.2D-02, 5.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.359437 10 C s 358 -4.931454 13 C s 184 -3.959926 7 C s 272 -1.986536 10 C px 361 1.992636 13 C pz 186 -1.774485 7 C py 275 -1.699861 10 C s 329 -1.134930 12 F s 391 1.061962 14 F s 387 0.975882 14 F s Vector 275 Occ=0.000000D+00 E= 2.444581D+00 MO Center= -3.6D-01, -2.1D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.443226 4 C s 184 3.701785 7 C s 271 2.911197 10 C s 159 -1.834845 6 F s 43 -1.650270 2 C s 275 1.617679 10 C s 213 -1.485285 8 F s 100 -1.403364 4 C pz 155 -1.372046 6 F s 101 1.302664 4 C s Vector 276 Occ=0.000000D+00 E= 2.460026D+00 MO Center= -8.0D-01, 4.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.036915 10 C s 97 -2.715140 4 C s 188 2.179565 7 C s 184 -2.032424 7 C s 187 -1.895477 7 C pz 39 -1.626682 2 C s 185 -1.430573 7 C px 273 -1.402612 10 C py 267 -1.329737 10 C s 101 -1.112175 4 C s Vector 277 Occ=0.000000D+00 E= 2.501698D+00 MO Center= 8.1D-02, 2.6D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.081745 7 C s 39 -3.306740 2 C s 186 1.830942 7 C py 362 1.822924 13 C s 358 -1.550321 13 C s 271 1.477718 10 C s 274 1.431776 10 C pz 101 -1.200663 4 C s 272 1.172044 10 C px 189 -1.096490 7 C px Vector 278 Occ=0.000000D+00 E= 2.526571D+00 MO Center= 5.0D-04, -1.7D-01, 7.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.084755 10 C s 188 2.903725 7 C s 97 2.185837 4 C s 358 2.126953 13 C s 98 2.085644 4 C px 100 -2.025892 4 C pz 43 -1.976839 2 C s 362 -1.831919 13 C s 304 -1.751768 11 F s 39 -1.689556 2 C s Vector 279 Occ=0.000000D+00 E= 2.539875D+00 MO Center= -3.2D-01, 3.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.046749 7 C s 100 2.951494 4 C pz 273 -2.637576 10 C py 126 -2.402297 5 F s 42 2.369521 2 C pz 14 -2.105660 1 F s 358 -2.037809 13 C s 333 2.008081 12 F s 159 1.765325 6 F s 10 -1.656858 1 F s Vector 280 Occ=0.000000D+00 E= 2.555478D+00 MO Center= -4.3D-01, 4.2D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.495740 4 C s 184 5.521239 7 C s 358 -4.397549 13 C s 43 -3.967203 2 C s 275 3.692512 10 C s 362 -3.615319 13 C s 271 2.803000 10 C s 217 -2.533389 8 F s 97 2.101053 4 C s 159 -1.999737 6 F s Vector 281 Occ=0.000000D+00 E= 2.571902D+00 MO Center= -1.9D-01, 4.1D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.088622 10 C s 97 2.467830 4 C s 362 -2.160197 13 C s 273 1.667259 10 C py 14 -1.507731 1 F s 358 1.510014 13 C s 42 1.438485 2 C pz 246 -1.321875 9 F s 43 -1.298226 2 C s 101 1.303987 4 C s Vector 282 Occ=0.000000D+00 E= 2.585610D+00 MO Center= 5.3D-01, -1.9D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.465462 7 C s 97 -5.571566 4 C s 271 3.941555 10 C s 360 3.303953 13 C py 387 2.819555 14 F s 272 -2.449296 10 C px 329 -2.448155 12 F s 391 2.365717 14 F s 362 2.213549 13 C s 180 -2.189155 7 C s Vector 283 Occ=0.000000D+00 E= 2.601168D+00 MO Center= 5.9D-01, -2.8D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.322148 13 C px 416 -3.428197 15 F s 39 3.351237 2 C s 445 2.580815 16 F s 420 -2.521161 15 F s 275 2.279413 10 C s 449 2.120635 16 F s 97 -1.889541 4 C s 186 -1.870990 7 C py 374 1.810119 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.631655D+00 MO Center= 5.0D-01, -2.6D-01, 7.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.416383 7 C s 271 -4.911957 10 C s 188 3.296776 7 C s 275 -3.243228 10 C s 358 -3.061812 13 C s 187 2.924974 7 C pz 360 2.633603 13 C py 97 2.249441 4 C s 272 2.217907 10 C px 213 -2.163400 8 F s Vector 285 Occ=0.000000D+00 E= 2.649394D+00 MO Center= 6.3D-01, -1.2D-01, 2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.233033 7 C s 358 -3.112189 13 C s 300 2.930398 11 F s 273 2.842374 10 C py 272 -2.432475 10 C px 97 -2.243858 4 C s 329 -2.232417 12 F s 100 -1.981815 4 C pz 304 1.989472 11 F s 180 -1.905784 7 C s Vector 286 Occ=0.000000D+00 E= 2.652899D+00 MO Center= -2.5D-01, 4.6D-02, -5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.851512 10 C s 184 -5.173951 7 C s 97 -4.686898 4 C s 39 4.378682 2 C s 186 -2.981837 7 C py 100 -2.793569 4 C pz 358 -2.675879 13 C s 267 -2.477775 10 C s 242 2.200981 9 F s 246 2.191906 9 F s Vector 287 Occ=0.000000D+00 E= 2.671073D+00 MO Center= 4.8D-02, -1.8D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.844882 4 C s 271 -4.104569 10 C s 275 -2.398543 10 C s 126 2.105535 5 F s 93 -1.979844 4 C s 100 -1.940764 4 C pz 155 -1.503671 6 F s 101 1.437116 4 C s 416 -1.395529 15 F s 159 -1.327224 6 F s Vector 288 Occ=0.000000D+00 E= 2.683724D+00 MO Center= -1.3D-01, 3.0D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.475910 7 C py 213 2.791284 8 F s 184 2.672603 7 C s 271 -2.682411 10 C s 39 -2.568178 2 C s 100 2.038890 4 C pz 35 1.866422 2 C s 155 1.867198 6 F s 101 -1.837536 4 C s 201 -1.841413 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699200D+00 MO Center= -5.1D-01, -1.4D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.768093 6 F s 100 2.227059 4 C pz 93 -2.141699 4 C s 186 -2.140093 7 C py 97 1.916853 4 C s 116 -1.908179 4 C dzz 98 1.672438 4 C px 272 1.592885 10 C px 99 1.539191 4 C py 184 -1.540193 7 C s Vector 290 Occ=0.000000D+00 E= 2.722464D+00 MO Center= 4.1D-01, -2.4D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.153229 7 C s 97 -5.378854 4 C s 188 -3.569129 7 C s 362 2.799880 13 C s 358 -2.376942 13 C s 180 -2.176777 7 C s 187 2.150212 7 C pz 361 2.102060 13 C pz 201 -1.760139 7 C dyy 300 -1.701564 11 F s Vector 291 Occ=0.000000D+00 E= 2.736233D+00 MO Center= 2.0D-01, 1.4D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.796166 10 C s 184 -4.897059 7 C s 358 -2.807208 13 C s 273 -2.402362 10 C py 187 -2.365344 7 C pz 126 2.240564 5 F s 288 -2.142852 10 C dyy 267 -2.102056 10 C s 329 1.889147 12 F s 242 -1.816643 9 F s Vector 292 Occ=0.000000D+00 E= 2.789707D+00 MO Center= -5.3D-01, 3.5D-01, -7.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.322299 4 C s 39 -5.500397 2 C s 101 -4.671492 4 C s 184 -4.485416 7 C s 185 2.613351 7 C px 466 2.312970 17 H s 99 2.263155 4 C py 43 2.157191 2 C s 41 1.808178 2 C py 271 1.736346 10 C s Vector 293 Occ=0.000000D+00 E= 2.814846D+00 MO Center= -5.9D-01, 4.9D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.185991 10 C s 358 -5.673974 13 C s 101 5.485778 4 C s 39 4.995049 2 C s 275 -5.000039 10 C s 267 -2.755595 10 C s 466 -2.714734 17 H s 272 -2.467870 10 C px 97 -2.391760 4 C s 362 2.346835 13 C s Vector 294 Occ=0.000000D+00 E= 2.827294D+00 MO Center= -8.0D-01, 2.3D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.111384 10 C s 39 3.743965 2 C s 101 3.645642 4 C s 466 -2.660116 17 H s 43 -2.075472 2 C s 57 1.877027 2 C dyz 97 -1.771639 4 C s 99 -1.697136 4 C py 187 -1.655486 7 C pz 242 -1.604814 9 F s Vector 295 Occ=0.000000D+00 E= 2.913638D+00 MO Center= -1.5D-01, -8.2D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.980126 10 C s 271 -5.368929 10 C s 358 4.084696 13 C s 362 -2.971147 13 C s 97 2.857420 4 C s 466 -2.622994 17 H s 185 2.507987 7 C px 354 -2.336683 13 C s 184 2.295327 7 C s 101 -2.209860 4 C s Vector 296 Occ=0.000000D+00 E= 2.938689D+00 MO Center= 2.8D-01, 1.2D-01, -7.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.858249 9 F s 286 2.580976 10 C dxy 186 -2.108586 7 C py 43 2.066841 2 C s 185 -1.966626 7 C px 466 -1.882217 17 H s 203 -1.722667 7 C dzz 275 -1.631465 10 C s 187 1.550596 7 C pz 373 -1.532104 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981774D+00 MO Center= -1.4D+00, 4.9D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.483006 4 C s 275 -3.537709 10 C s 101 3.127707 4 C s 466 -2.626625 17 H s 40 -2.564068 2 C px 43 -2.531500 2 C s 39 -2.052405 2 C s 362 1.963720 13 C s 358 -1.656785 13 C s 116 -1.542177 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999930D+00 MO Center= -6.7D-01, -5.5D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.975395 4 C s 39 -3.612067 2 C s 184 -3.441997 7 C s 99 2.653956 4 C py 112 -2.540713 4 C dxy 213 -2.090044 8 F s 199 -2.044988 7 C dxy 186 -1.940797 7 C py 273 -1.658631 10 C py 333 1.624613 12 F s Vector 299 Occ=0.000000D+00 E= 3.048276D+00 MO Center= -1.8D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.091223 7 C s 271 -3.182580 10 C s 186 2.319585 7 C py 113 2.295539 4 C dxz 187 2.209364 7 C pz 272 2.046651 10 C px 200 1.990018 7 C dxz 100 -1.867371 4 C pz 180 -1.778802 7 C s 466 -1.659788 17 H s Vector 300 Occ=0.000000D+00 E= 3.116969D+00 MO Center= 1.8D-02, 2.7D-02, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.913655 7 C s 43 2.735047 2 C s 184 2.431249 7 C s 97 -2.297896 4 C s 274 1.933892 10 C pz 213 1.836216 8 F s 358 -1.416289 13 C s 99 1.395815 4 C py 201 -1.392610 7 C dyy 98 -1.384600 4 C px Vector 301 Occ=0.000000D+00 E= 3.135660D+00 MO Center= 3.8D-01, -1.3D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.834803 2 C s 184 2.426655 7 C s 287 -1.852773 10 C dxz 373 1.785905 13 C dxy 271 -1.750179 10 C s 272 1.647158 10 C px 188 -1.609138 7 C s 300 -1.546323 11 F s 376 1.501515 13 C dyz 374 -1.226619 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152151D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.752610 7 C s 271 1.914860 10 C s 329 1.848017 12 F s 273 -1.818934 10 C py 362 -1.764093 13 C s 184 -1.679882 7 C s 288 -1.619875 10 C dyy 376 1.582767 13 C dyz 289 1.489143 10 C dyz 275 -1.374737 10 C s Vector 303 Occ=0.000000D+00 E= 3.246150D+00 MO Center= -2.9D-02, -7.1D-02, -5.9D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.913835 10 C s 188 2.645599 7 C s 416 2.056734 15 F s 329 1.947204 12 F s 126 -1.864194 5 F s 155 -1.737685 6 F s 185 -1.740020 7 C px 445 1.727155 16 F s 358 -1.704203 13 C s 362 -1.684279 13 C s Vector 304 Occ=0.000000D+00 E= 3.306823D+00 MO Center= -5.0D-01, 7.2D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.899909 7 C s 39 2.188190 2 C s 242 -1.918870 9 F s 101 -1.663302 4 C s 275 -1.440621 10 C s 466 1.370949 17 H s 99 -1.259117 4 C py 246 -1.139304 9 F s 186 1.124443 7 C py 53 -1.051494 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.329087D+00 MO Center= -2.9D-02, -5.8D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.370398 7 C s 300 1.059879 11 F s 155 1.045914 6 F s 100 1.024154 4 C pz 272 -0.969179 10 C px 35 -0.943408 2 C s 466 0.861454 17 H s 101 -0.853864 4 C s 159 0.759631 6 F s 112 -0.752623 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349139D+00 MO Center= -1.1D+00, 5.3D-01, -7.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.758605 2 C dyz 38 1.451975 2 C pz 68 1.447447 3 F s 100 1.298555 4 C pz 55 1.266584 2 C dxz 42 1.214165 2 C pz 54 -1.045205 2 C dxy 126 -0.878259 5 F s 155 0.871444 6 F s 10 -0.812300 1 F s Vector 307 Occ=0.000000D+00 E= 3.365559D+00 MO Center= -2.1D-01, 1.4D-01, -8.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.519459 7 C s 101 -2.257239 4 C s 39 2.025204 2 C s 57 -1.628268 2 C dyz 10 1.432075 1 F s 300 -1.415213 11 F s 100 -1.343966 4 C pz 387 -1.294649 14 F s 185 1.272039 7 C px 275 1.276516 10 C s Vector 308 Occ=0.000000D+00 E= 3.384221D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.894356 4 C s 275 -2.212341 10 C s 188 -2.106932 7 C s 272 -2.052797 10 C px 39 -1.917839 2 C s 300 1.891338 11 F s 271 1.559299 10 C s 466 -1.511241 17 H s 445 1.224539 16 F s 41 1.158810 2 C py Vector 309 Occ=0.000000D+00 E= 3.399150D+00 MO Center= 2.9D-02, -5.6D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.000857 15 F s 275 1.869117 10 C s 39 -1.582523 2 C s 188 -1.563184 7 C s 271 -1.528238 10 C s 374 -1.514759 13 C dxz 360 -1.443383 13 C py 359 -1.246576 13 C px 186 1.237496 7 C py 184 1.138458 7 C s Vector 310 Occ=0.000000D+00 E= 3.430580D+00 MO Center= 1.0D-01, -5.3D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.146917 4 C s 358 2.594280 13 C s 184 -1.976185 7 C s 466 -1.961361 17 H s 39 -1.656871 2 C s 242 -1.646321 9 F s 387 -1.586273 14 F s 187 -1.473405 7 C pz 360 -1.479280 13 C py 35 1.384612 2 C s Vector 311 Occ=0.000000D+00 E= 3.457737D+00 MO Center= -7.0D-02, 1.7D-02, 1.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.399649 4 C s 126 -1.899969 5 F s 300 -1.557666 11 F s 39 -1.473725 2 C s 98 -1.460327 4 C px 274 -1.454459 10 C pz 213 -1.443257 8 F s 416 -1.438477 15 F s 329 -1.425939 12 F s 374 1.243604 13 C dxz Vector 312 Occ=0.000000D+00 E= 3.459843D+00 MO Center= -1.2D+00, 6.0D-01, -6.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.798823 7 C s 466 -2.506917 17 H s 43 -1.910183 2 C s 97 1.852153 4 C s 40 -1.547113 2 C px 98 1.520114 4 C px 41 -1.486601 2 C py 53 1.274955 2 C dxx 14 1.252190 1 F s 35 1.236801 2 C s Vector 313 Occ=0.000000D+00 E= 3.464967D+00 MO Center= -7.0D-01, 4.7D-01, -3.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.691780 13 C s 55 1.900452 2 C dxz 100 -1.562399 4 C pz 155 -1.545032 6 F s 445 -1.440159 16 F s 42 1.362974 2 C pz 242 -1.349583 9 F s 202 -1.276993 7 C dyz 376 1.206234 13 C dyz 466 -1.164090 17 H s Vector 314 Occ=0.000000D+00 E= 3.483218D+00 MO Center= -1.4D-01, 8.8D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.278000 10 C s 373 2.321275 13 C dxy 101 -2.127568 4 C s 155 2.077283 6 F s 445 1.900008 16 F s 115 -1.588019 4 C dyz 358 -1.536939 13 C s 41 -1.499080 2 C py 359 1.446891 13 C px 362 -1.372144 13 C s Vector 315 Occ=0.000000D+00 E= 3.517392D+00 MO Center= 1.5D-01, -3.1D-02, 7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.166162 7 C s 101 -4.361490 4 C s 376 -2.541696 13 C dyz 273 -1.804931 10 C py 300 -1.672447 11 F s 358 1.621934 13 C s 272 1.513277 10 C px 387 -1.423317 14 F s 374 1.402800 13 C dxz 391 -1.364043 14 F s Vector 316 Occ=0.000000D+00 E= 3.528794D+00 MO Center= 5.3D-01, -2.3D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.137599 10 C s 374 -2.418264 13 C dxz 362 -2.264335 13 C s 376 -1.906895 13 C dyz 271 1.639807 10 C s 361 -1.604371 13 C pz 267 -1.435247 10 C s 290 -1.387787 10 C dzz 360 1.339007 13 C py 373 1.337020 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558663D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.610826 7 C s 358 4.514889 13 C s 361 -4.437570 13 C pz 275 -4.312620 10 C s 274 -3.530242 10 C pz 271 -2.560452 10 C s 272 1.958780 10 C px 377 1.877011 13 C dzz 101 -1.762053 4 C s 287 1.704206 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573120D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.668110 4 C s 188 -5.230929 7 C s 99 3.524321 4 C py 54 3.024228 2 C dxy 39 -2.558162 2 C s 41 2.529813 2 C py 275 2.005814 10 C s 43 -1.775397 2 C s 187 -1.467118 7 C pz 114 1.379643 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618863D+00 MO Center= -1.9D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.433231 10 C s 185 3.166887 7 C px 187 2.783659 7 C pz 98 2.703227 4 C px 272 2.194308 10 C px 100 1.892927 4 C pz 111 1.791614 4 C dxx 97 1.721562 4 C s 200 1.687959 7 C dxz 274 1.544043 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630467D+00 MO Center= 1.8D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.689776 2 C s 188 2.591126 7 C s 185 1.993454 7 C px 43 -1.827734 2 C s 272 1.758806 10 C px 273 -1.629456 10 C py 329 1.556570 12 F s 98 1.487577 4 C px 200 -1.480043 7 C dxz 112 -1.468174 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.656039D+00 MO Center= -2.5D-02, -7.0D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.193614 4 C s 43 -3.532615 2 C s 184 -3.319713 7 C s 98 2.739298 4 C px 274 -2.577324 10 C pz 188 -2.459447 7 C s 112 2.412811 4 C dxy 287 2.288884 10 C dxz 186 -2.092152 7 C py 187 -2.073201 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670892D+00 MO Center= -6.3D-01, 4.2D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.155950 4 C s 39 3.913936 2 C s 184 -3.710001 7 C s 40 3.039905 2 C px 43 -2.600871 2 C s 68 -2.261580 3 F s 329 2.139164 12 F s 466 2.143316 17 H s 36 1.950717 2 C px 99 -1.919273 4 C py Vector 323 Occ=0.000000D+00 E= 3.680702D+00 MO Center= -2.3D-01, 3.9D-02, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.383758 7 C s 101 -2.854181 4 C s 274 2.192597 10 C pz 115 -2.113755 4 C dyz 187 2.119930 7 C pz 287 -2.042217 10 C dxz 126 -2.020305 5 F s 466 1.693519 17 H s 98 -1.526321 4 C px 10 -1.491074 1 F s Vector 324 Occ=0.000000D+00 E= 3.696399D+00 MO Center= 6.0D-02, -7.5D-02, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.600405 10 C dyz 97 2.555530 4 C s 271 -2.306271 10 C s 185 1.904181 7 C px 98 1.640955 4 C px 115 -1.615813 4 C dyz 113 1.602577 4 C dxz 43 -1.480756 2 C s 112 1.454352 4 C dxy 199 1.425599 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.703271D+00 MO Center= -1.7D-01, -1.3D-02, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.874672 4 C s 275 -5.719044 10 C s 112 2.438974 4 C dxy 43 -2.217340 2 C s 186 -2.188860 7 C py 362 2.043491 13 C s 289 -1.893054 10 C dyz 286 -1.741845 10 C dxy 115 1.711052 4 C dyz 185 -1.569190 7 C px Vector 326 Occ=0.000000D+00 E= 3.719025D+00 MO Center= -2.8D-01, -9.7D-02, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.304966 7 C s 113 -3.573954 4 C dxz 184 2.793891 7 C s 202 2.214938 7 C dyz 200 -2.032692 7 C dxz 275 -1.853756 10 C s 289 1.606358 10 C dyz 187 1.497189 7 C pz 199 1.385505 7 C dxy 57 1.238053 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.792855D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.892350 7 C s 275 -5.751308 10 C s 199 -2.854233 7 C dxy 198 -2.663593 7 C dxx 112 -2.244173 4 C dxy 290 2.244491 10 C dzz 289 2.164421 10 C dyz 300 -2.100176 11 F s 329 1.858017 12 F s 200 -1.762773 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822663D+00 MO Center= -9.8D-02, -7.9D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.775990 8 F s 242 -3.725972 9 F s 186 2.780059 7 C py 200 -2.695267 7 C dxz 466 2.284964 17 H s 115 2.259872 4 C dyz 188 2.077358 7 C s 182 2.066970 7 C py 155 -2.051991 6 F s 201 -1.993503 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883210D+00 MO Center= -1.1D-01, -1.7D-02, -4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.691038 2 C s 466 2.301136 17 H s 40 2.170661 2 C px 185 -2.037444 7 C px 242 2.005550 9 F s 358 -1.963150 13 C s 213 -1.780885 8 F s 99 -1.762296 4 C py 126 1.750476 5 F s 274 1.747809 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949569D+00 MO Center= -6.6D-01, 3.0D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.243415 13 C s 275 -3.117495 10 C s 43 2.975220 2 C s 188 -2.924527 7 C s 466 2.554818 17 H s 155 2.535976 6 F s 416 2.459740 15 F s 445 -2.360045 16 F s 126 -2.287689 5 F s 359 -2.144440 13 C px Vector 331 Occ=0.000000D+00 E= 4.001903D+00 MO Center= -1.4D+00, 1.3D+00, -9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.296863 3 F s 10 -4.231907 1 F s 275 -3.492948 10 C s 14 2.502526 1 F s 72 -2.451531 3 F s 362 2.333208 13 C s 329 -1.943419 12 F s 155 -1.833544 6 F s 38 1.794685 2 C pz 445 1.740966 16 F s Vector 332 Occ=0.000000D+00 E= 4.037117D+00 MO Center= 1.7D-01, -5.9D-01, 1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.449241 14 F s 445 -5.355280 16 F s 101 -4.522259 4 C s 275 -2.998383 10 C s 43 2.748171 2 C s 188 2.561251 7 C s 356 2.320623 13 C py 360 2.324330 13 C py 389 2.278401 14 F py 126 -1.956436 5 F s Vector 333 Occ=0.000000D+00 E= 4.048725D+00 MO Center= -1.5D+00, 7.6D-01, -5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.503674 15 F s 10 3.474898 1 F s 42 -3.129832 2 C pz 271 -3.130021 10 C s 101 2.049306 4 C s 68 -2.018646 3 F s 188 -2.011873 7 C s 387 -1.869106 14 F s 445 -1.504040 16 F s 72 -1.467068 3 F s Vector 334 Occ=0.000000D+00 E= 4.051884D+00 MO Center= 1.6D-01, 2.6D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.230938 15 F s 445 -3.470924 16 F s 184 -2.721090 7 C s 68 2.401035 3 F s 300 2.321221 11 F s 358 -2.114582 13 C s 387 -1.866020 14 F s 42 1.667464 2 C pz 359 -1.626500 13 C px 433 -1.624938 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.098684D+00 MO Center= -6.0D-01, -1.9D-01, -6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.966954 10 C s 155 4.841982 6 F s 126 -3.846417 5 F s 329 -3.568189 12 F s 213 3.521937 8 F s 97 -3.411883 4 C s 362 3.386868 13 C s 188 2.754588 7 C s 68 -1.890987 3 F s 300 1.877902 11 F s Vector 336 Occ=0.000000D+00 E= 4.119200D+00 MO Center= -1.1D-01, 3.7D-01, -3.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.811635 4 C s 242 -4.899599 9 F s 188 -4.386798 7 C s 43 -4.139374 2 C s 10 -3.153689 1 F s 329 3.117311 12 F s 68 -3.003492 3 F s 416 2.948293 15 F s 97 -2.846987 4 C s 126 2.621276 5 F s Vector 337 Occ=0.000000D+00 E= 4.128079D+00 MO Center= -1.5D+00, 4.7D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.022564 2 C s 184 3.512649 7 C s 155 -2.200042 6 F s 101 2.079503 4 C s 97 -1.892341 4 C s 199 -1.763192 7 C dxy 53 -1.630638 2 C dxx 35 -1.602499 2 C s 112 -1.475058 4 C dxy 40 1.405930 2 C px Vector 338 Occ=0.000000D+00 E= 4.141986D+00 MO Center= 6.6D-01, -1.2D-01, 7.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.025578 10 C s 188 4.974765 7 C s 300 -4.522499 11 F s 416 3.956483 15 F s 358 -3.663471 13 C s 445 3.107244 16 F s 213 3.076106 8 F s 362 3.030083 13 C s 39 -2.791597 2 C s 10 2.715165 1 F s Vector 339 Occ=0.000000D+00 E= 4.188585D+00 MO Center= 1.8D-01, -2.2D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.748863 11 F s 155 5.357971 6 F s 101 4.639552 4 C s 387 -3.699718 14 F s 275 -2.938515 10 C s 68 2.919618 3 F s 126 -2.780672 5 F s 329 2.652099 12 F s 100 2.412414 4 C pz 272 2.236358 10 C px Vector 340 Occ=0.000000D+00 E= 4.226706D+00 MO Center= 2.0D-01, -2.0D-01, 4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.898020 9 F s 213 4.711444 8 F s 358 4.311509 13 C s 97 3.935554 4 C s 445 -3.499013 16 F s 43 3.461302 2 C s 10 3.027092 1 F s 387 -2.577647 14 F s 101 -2.488847 4 C s 362 -2.401676 13 C s Vector 341 Occ=0.000000D+00 E= 4.254173D+00 MO Center= 3.8D-01, 2.0D-01, 8.5D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.594848 10 C s 329 -4.100540 12 F s 68 -4.004041 3 F s 300 -3.810252 11 F s 101 -3.591885 4 C s 155 -3.537327 6 F s 10 -3.456012 1 F s 39 2.891436 2 C s 213 -2.307714 8 F s 97 2.271740 4 C s Vector 342 Occ=0.000000D+00 E= 4.276062D+00 MO Center= 2.8D-01, -1.6D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.070605 7 C s 97 -3.442685 4 C s 445 3.309334 16 F s 275 -2.763534 10 C s 387 2.608135 14 F s 213 -2.555866 8 F s 362 2.566003 13 C s 10 1.863551 1 F s 358 -1.774553 13 C s 130 1.757660 5 F s Vector 343 Occ=0.000000D+00 E= 4.285947D+00 MO Center= -1.5D-02, -2.5D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.298550 4 C s 97 3.332876 4 C s 184 -3.141647 7 C s 329 2.991681 12 F s 126 -2.370803 5 F s 43 -2.171504 2 C s 271 -1.931688 10 C s 188 -1.716767 7 C s 10 -1.596221 1 F s 358 1.480948 13 C s Vector 344 Occ=0.000000D+00 E= 4.312500D+00 MO Center= -1.3D-01, -5.0D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.627923 4 C s 126 6.372679 5 F s 184 -5.186594 7 C s 43 -4.862347 2 C s 271 4.288448 10 C s 97 -4.227092 4 C s 213 4.057715 8 F s 329 -3.972920 12 F s 188 -3.704834 7 C s 155 3.234880 6 F s Vector 345 Occ=0.000000D+00 E= 4.322998D+00 MO Center= -7.3D-02, 7.1D-01, -5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.774073 10 C s 242 4.436039 9 F s 362 -4.259594 13 C s 329 4.101175 12 F s 184 -3.376808 7 C s 271 -2.944256 10 C s 300 2.724772 11 F s 126 -2.135957 5 F s 101 -1.912595 4 C s 68 -1.833155 3 F s Vector 346 Occ=0.000000D+00 E= 4.328531D+00 MO Center= -1.1D-01, -1.6D-01, 5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.301291 7 C s 184 -7.717578 7 C s 275 -6.544804 10 C s 242 4.851834 9 F s 101 -4.821629 4 C s 213 3.598519 8 F s 10 -3.264618 1 F s 445 -3.260967 16 F s 155 2.353129 6 F s 191 2.011167 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356652D+00 MO Center= 1.0D-01, -1.0D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.924266 4 C s 275 -13.094430 10 C s 362 8.830477 13 C s 43 -8.370631 2 C s 188 -3.673868 7 C s 103 3.121464 4 C py 300 -3.040228 11 F s 126 2.897658 5 F s 155 2.792699 6 F s 304 2.703928 11 F s Vector 348 Occ=0.000000D+00 E= 4.368841D+00 MO Center= 4.9D-01, -8.2D-01, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.808288 7 C s 275 -12.944234 10 C s 101 -11.091320 4 C s 213 4.944075 8 F s 217 -3.279230 8 F s 242 3.128137 9 F s 191 3.019700 7 C pz 102 -2.607334 4 C px 246 -2.498911 9 F s 271 -2.504098 10 C s Vector 349 Occ=0.000000D+00 E= 4.380955D+00 MO Center= 3.2D-01, -1.3D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.692691 7 C s 271 3.457229 10 C s 300 -3.357688 11 F s 213 -3.180718 8 F s 275 -3.055594 10 C s 242 2.921786 9 F s 97 -2.669825 4 C s 449 2.505663 16 F s 101 2.479793 4 C s 445 -2.456368 16 F s Vector 350 Occ=0.000000D+00 E= 4.405675D+00 MO Center= -6.9D-02, -7.3D-02, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.235143 10 C s 362 -4.464834 13 C s 242 -3.606976 9 F s 271 3.053174 10 C s 358 -3.019458 13 C s 43 -2.778863 2 C s 188 2.752764 7 C s 184 2.580154 7 C s 126 -2.290435 5 F s 97 2.269023 4 C s Vector 351 Occ=0.000000D+00 E= 4.418521D+00 MO Center= -5.2D-01, 2.9D-01, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.961541 4 C s 275 -6.336972 10 C s 43 -6.034733 2 C s 97 3.643882 4 C s 329 -2.877816 12 F s 188 2.754159 7 C s 126 2.438353 5 F s 130 -2.440054 5 F s 39 -2.402973 2 C s 213 -2.200438 8 F s Vector 352 Occ=0.000000D+00 E= 4.429167D+00 MO Center= -3.9D-02, 2.5D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.448693 10 C s 362 -5.677089 13 C s 329 5.374660 12 F s 101 5.176852 4 C s 126 4.580008 5 F s 43 -4.535542 2 C s 333 -4.016621 12 F s 130 -3.484198 5 F s 184 -3.237857 7 C s 213 2.227270 8 F s Vector 353 Occ=0.000000D+00 E= 4.477555D+00 MO Center= -2.6D-01, 1.1D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.223951 2 C s 101 -2.196095 4 C s 97 1.881421 4 C s 213 1.880049 8 F s 271 -1.879493 10 C s 362 -1.775171 13 C s 184 -1.725103 7 C s 358 -1.708912 13 C s 275 1.686403 10 C s 181 -1.668216 7 C px Vector 354 Occ=0.000000D+00 E= 4.860797D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.684480 4 C s 43 -5.620771 2 C s 188 -2.472992 7 C s 184 1.540905 7 C s 36 -1.417513 2 C px 275 -1.421991 10 C s 103 1.365192 4 C py 467 1.345889 17 H s 469 -1.205158 17 H px 97 -1.023917 4 C s Vector 355 Occ=0.000000D+00 E= 6.301988D+00 MO Center= 1.1D+00, -7.9D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.056777 7 C s 101 -2.169198 4 C s 278 1.976725 10 C pz 362 -1.840777 13 C s 275 -1.257392 10 C s 43 1.249609 2 C s 190 0.944756 7 C py 384 0.888867 14 F px 271 0.874397 10 C s 380 -0.716352 14 F px Vector 356 Occ=0.000000D+00 E= 6.312928D+00 MO Center= 3.2D-01, -4.5D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.745214 10 C s 188 -1.551084 7 C s 43 1.290258 2 C s 103 -0.837779 4 C py 213 -0.764142 8 F s 97 -0.736283 4 C s 362 -0.729069 13 C s 189 0.718994 7 C px 414 -0.685419 15 F py 186 -0.646595 7 C py Vector 357 Occ=0.000000D+00 E= 6.322976D+00 MO Center= -4.2D-01, 1.0D+00, -8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.757864 2 C s 188 -2.680291 7 C s 39 1.965345 2 C s 97 -1.517488 4 C s 101 -1.317318 4 C s 362 0.863835 13 C s 14 -0.839865 1 F s 67 0.812705 3 F pz 275 0.786455 10 C s 191 -0.780148 7 C pz Vector 358 Occ=0.000000D+00 E= 6.331230D+00 MO Center= -3.4D-01, 2.5D-01, 1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.881299 2 C s 184 -0.999539 7 C s 188 -0.893848 7 C s 72 -0.779926 3 F s 43 0.715542 2 C s 443 -0.711959 16 F py 41 0.655434 2 C py 35 -0.584116 2 C s 439 0.569090 16 F py 14 -0.535099 1 F s Vector 359 Occ=0.000000D+00 E= 6.334139D+00 MO Center= 5.6D-01, -1.5D-01, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.748194 10 C s 362 -2.313909 13 C s 43 -1.951264 2 C s 97 -1.406506 4 C s 188 1.389995 7 C s 360 -1.152481 13 C py 189 -1.057762 7 C px 391 -0.980204 14 F s 449 0.906955 16 F s 414 -0.871125 15 F py Vector 360 Occ=0.000000D+00 E= 6.343214D+00 MO Center= -1.6D-02, 2.5D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.227789 7 C s 39 -2.423779 2 C s 275 -2.342353 10 C s 43 -1.948392 2 C s 101 -1.292331 4 C s 102 -1.246575 4 C px 278 1.050821 10 C pz 184 1.026492 7 C s 276 0.757283 10 C px 35 0.683580 2 C s Vector 361 Occ=0.000000D+00 E= 6.354838D+00 MO Center= 4.3D-01, 3.5D-02, 9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.518257 10 C s 188 -3.127525 7 C s 362 -3.106160 13 C s 358 -2.544379 13 C s 101 2.475796 4 C s 184 1.456393 7 C s 43 -1.334074 2 C s 365 0.922373 13 C pz 391 0.919738 14 F s 449 0.887023 16 F s Vector 362 Occ=0.000000D+00 E= 6.366178D+00 MO Center= -5.7D-01, 3.7D-02, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.090729 10 C s 101 -3.908291 4 C s 189 -3.053420 7 C px 278 -1.945727 10 C pz 191 -1.768286 7 C pz 102 -1.497014 4 C px 97 1.368362 4 C s 39 -1.229795 2 C s 188 -1.168794 7 C s 43 -1.008818 2 C s Vector 363 Occ=0.000000D+00 E= 6.380106D+00 MO Center= 4.5D-02, 8.2D-02, 9.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.375866 4 C s 188 -3.637587 7 C s 102 1.514648 4 C px 189 1.193747 7 C px 358 1.161558 13 C s 43 -1.078004 2 C s 184 1.064826 7 C s 97 -0.817612 4 C s 39 0.734109 2 C s 7 0.729310 1 F px Vector 364 Occ=0.000000D+00 E= 6.399144D+00 MO Center= -1.5D-01, 1.8D-01, -4.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.480043 10 C s 101 -2.314009 4 C s 188 -1.658303 7 C s 362 -1.145385 13 C s 449 -1.073556 16 F s 191 -1.030090 7 C pz 359 -0.990977 13 C px 189 -0.956379 7 C px 271 -0.775564 10 C s 384 -0.751155 14 F px Vector 365 Occ=0.000000D+00 E= 6.400174D+00 MO Center= 5.2D-01, -1.1D-02, -4.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.975946 4 C s 188 -3.110685 7 C s 97 -2.024210 4 C s 362 -1.981245 13 C s 39 1.690941 2 C s 275 1.399536 10 C s 358 -1.158199 13 C s 43 -1.068633 2 C s 272 -0.846614 10 C px 304 0.788081 11 F s Vector 366 Occ=0.000000D+00 E= 6.404878D+00 MO Center= 2.1D-01, 2.6D-01, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.521171 7 C s 275 -2.305577 10 C s 101 -2.238139 4 C s 271 1.785155 10 C s 391 1.143943 14 F s 360 1.098786 13 C py 43 1.055780 2 C s 362 0.892887 13 C s 358 -0.803090 13 C s 329 -0.786410 12 F s Vector 367 Occ=0.000000D+00 E= 6.410390D+00 MO Center= -1.2D-02, -5.8D-02, -5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.152596 13 C s 271 -1.617606 10 C s 275 1.587132 10 C s 101 1.354355 4 C s 188 -1.314895 7 C s 184 0.974175 7 C s 354 -0.902932 13 C s 43 -0.877340 2 C s 420 -0.817632 15 F s 39 0.774544 2 C s Vector 368 Occ=0.000000D+00 E= 6.416591D+00 MO Center= 1.8D-02, -3.0D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.491841 4 C s 275 2.785409 10 C s 188 -2.677645 7 C s 43 -1.468070 2 C s 358 1.165973 13 C s 362 -1.068742 13 C s 184 -1.011836 7 C s 187 -0.897485 7 C pz 217 -0.900992 8 F s 449 -0.856489 16 F s Vector 369 Occ=0.000000D+00 E= 6.422315D+00 MO Center= -3.7D-01, -4.0D-01, -7.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.549675 4 C s 188 -2.237044 7 C s 102 1.401135 4 C px 189 0.930815 7 C px 362 -0.935373 13 C s 130 -0.925167 5 F s 271 -0.919017 10 C s 43 -0.905768 2 C s 152 -0.866687 6 F px 98 -0.779244 4 C px Vector 370 Occ=0.000000D+00 E= 6.435883D+00 MO Center= 2.0D-01, -1.5D-01, -3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.408378 7 C s 362 -1.867279 13 C s 101 1.695920 4 C s 184 -1.492819 7 C s 43 -1.470393 2 C s 333 -1.195125 12 F s 130 -1.178343 5 F s 100 1.134676 4 C pz 273 1.104624 10 C py 278 0.887554 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446900D+00 MO Center= 4.7D-01, -2.7D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.524425 10 C s 188 3.332568 7 C s 101 -1.896568 4 C s 97 1.790989 4 C s 271 1.641464 10 C s 362 1.351766 13 C s 187 -1.242041 7 C pz 246 -1.001183 9 F s 217 -0.978342 8 F s 186 -0.966930 7 C py Vector 372 Occ=0.000000D+00 E= 6.456250D+00 MO Center= 5.7D-01, -2.9D-01, 7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.011738 13 C s 43 -1.544383 2 C s 362 1.521505 13 C s 333 -1.368066 12 F s 275 1.337114 10 C s 354 -1.252231 13 C s 449 -1.235870 16 F s 246 -1.129692 9 F s 272 1.061069 10 C px 186 0.996716 7 C py Vector 373 Occ=0.000000D+00 E= 6.462806D+00 MO Center= -1.1D-01, 1.6D-01, -5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.732352 4 C s 43 -2.636985 2 C s 275 -2.607427 10 C s 39 2.223029 2 C s 362 2.050580 13 C s 103 1.486043 4 C py 271 1.474112 10 C s 97 -1.323905 4 C s 99 -1.204923 4 C py 272 -1.206920 10 C px Vector 374 Occ=0.000000D+00 E= 6.506021D+00 MO Center= -7.0D-01, 3.2D-01, 8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.405761 4 C s 188 -5.195860 7 C s 275 3.981895 10 C s 184 2.789363 7 C s 362 -1.917056 13 C s 43 -1.545092 2 C s 445 1.359476 16 F s 102 1.090894 4 C px 155 -1.095803 6 F s 272 1.091370 10 C px Vector 375 Occ=0.000000D+00 E= 6.518580D+00 MO Center= -5.5D-01, -2.9D-01, -8.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.719399 7 C s 97 3.299257 4 C s 275 -2.963201 10 C s 101 -2.901926 4 C s 271 2.539085 10 C s 184 -2.471780 7 C s 39 -1.949185 2 C s 130 -1.215434 5 F s 358 -1.209709 13 C s 191 1.134228 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528583D+00 MO Center= 7.8D-01, 1.0D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.362052 10 C s 101 -1.461233 4 C s 188 -1.326203 7 C s 185 1.264664 7 C px 186 1.142539 7 C py 159 1.120601 6 F s 362 -1.090935 13 C s 97 -1.045274 4 C s 328 -0.935741 12 F pz 246 -0.918918 9 F s Vector 377 Occ=0.000000D+00 E= 6.546209D+00 MO Center= -5.9D-01, -2.4D-01, -6.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.666224 4 C s 362 -3.846579 13 C s 43 -3.356173 2 C s 275 3.299541 10 C s 188 2.977252 7 C s 97 2.928872 4 C s 217 -2.226308 8 F s 184 1.816158 7 C s 39 1.739330 2 C s 130 -1.739819 5 F s Vector 378 Occ=0.000000D+00 E= 6.558714D+00 MO Center= 5.1D-01, -3.0D-01, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.736589 10 C s 362 -4.819866 13 C s 188 3.199003 7 C s 184 2.853467 7 C s 101 -2.083897 4 C s 271 1.792456 10 C s 278 1.675305 10 C pz 246 -1.662584 9 F s 333 -1.637595 12 F s 358 -1.496448 13 C s Vector 379 Occ=0.000000D+00 E= 6.575018D+00 MO Center= -3.0D-02, -2.0D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.543868 4 C s 184 -3.537521 7 C s 275 -3.103207 10 C s 188 -2.872569 7 C s 271 -2.860307 10 C s 101 2.540857 4 C s 189 1.831959 7 C px 304 1.622204 11 F s 39 1.576914 2 C s 43 1.569775 2 C s Vector 380 Occ=0.000000D+00 E= 6.583147D+00 MO Center= 1.2D+00, -4.3D-02, -3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.986750 10 C s 188 -7.655761 7 C s 271 4.821024 10 C s 184 -4.181128 7 C s 101 3.552970 4 C s 362 -3.087055 13 C s 333 -1.597544 12 F s 304 -1.482962 11 F s 267 -1.329867 10 C s 191 -1.136795 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618856D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.265290 4 C s 43 -5.384578 2 C s 39 -4.876761 2 C s 97 3.896932 4 C s 103 1.397340 4 C py 184 1.212071 7 C s 358 1.213594 13 C s 14 1.192629 1 F s 186 1.131262 7 C py 246 -1.117583 9 F s Vector 382 Occ=0.000000D+00 E= 6.741583D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.252953 7 C s 275 -2.030402 10 C s 271 -1.573937 10 C s 101 1.493390 4 C s 184 1.433792 7 C s 97 1.302004 4 C s 43 -1.229412 2 C s 9 1.006358 1 F pz 39 -0.985884 2 C s 5 -0.747043 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781436D+00 MO Center= 5.9D-01, -6.1D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.414323 4 C s 385 -1.106508 14 F py 97 1.068446 4 C s 188 -0.896993 7 C s 360 0.832979 13 C py 381 0.817220 14 F py 356 -0.667585 13 C py 273 -0.632850 10 C py 391 0.635846 14 F s 442 0.589720 16 F px Vector 384 Occ=0.000000D+00 E= 6.819337D+00 MO Center= 2.2D-01, -4.2D-01, -4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.886788 4 C pz 273 -0.781598 10 C py 329 0.694816 12 F s 211 -0.674538 8 F py 290 0.650942 10 C dzz 297 -0.635176 11 F px 185 -0.603389 7 C px 104 0.600348 4 C pz 39 -0.584969 2 C s 154 -0.582220 6 F pz Vector 385 Occ=0.000000D+00 E= 6.828904D+00 MO Center= 4.6D-01, -2.7D-02, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.040885 7 C s 184 1.929820 7 C s 358 -1.315230 13 C s 362 -1.148404 13 C s 101 -1.069456 4 C s 442 -1.016585 16 F px 180 -0.915889 7 C s 271 0.903117 10 C s 355 -0.878661 13 C px 186 -0.857636 7 C py Vector 386 Occ=0.000000D+00 E= 6.879346D+00 MO Center= 1.2D-01, -6.8D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.799613 7 C s 101 -2.889181 4 C s 275 -2.277634 10 C s 184 1.003017 7 C s 43 0.971300 2 C s 115 -0.802106 4 C dyz 297 -0.726516 11 F px 327 0.665673 12 F py 200 0.658266 7 C dxz 276 0.658527 10 C px Vector 387 Occ=0.000000D+00 E= 6.935605D+00 MO Center= 5.1D-01, -4.1D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.156904 2 C s 358 -1.023704 13 C s 211 0.912810 8 F py 288 0.739616 10 C dyy 362 0.735984 13 C s 99 0.726974 4 C py 241 -0.730503 9 F pz 190 -0.714553 7 C py 327 0.691332 12 F py 189 -0.664199 7 C px Vector 388 Occ=0.000000D+00 E= 8.668509D+00 MO Center= 8.4D-01, -2.2D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.426201 13 C s 271 -9.961782 10 C s 184 3.658550 7 C s 354 3.227204 13 C s 372 -3.020027 13 C dxx 375 -3.024334 13 C dyy 377 -2.967306 13 C dzz 366 -2.467633 13 C dxx 369 -2.466539 13 C dyy 371 -2.422693 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677112D+00 MO Center= -1.8D-02, -3.3D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.287862 7 C s 97 -8.818141 4 C s 358 -4.746445 13 C s 271 -3.701457 10 C s 180 2.801083 7 C s 203 -2.768675 7 C dzz 198 -2.731283 7 C dxx 201 -2.708776 7 C dyy 39 2.355950 2 C s 195 -2.212235 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700274D+00 MO Center= -1.1D+00, 6.5D-01, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.582182 2 C s 97 -6.371847 4 C s 271 4.512355 10 C s 184 -4.125403 7 C s 35 3.384513 2 C s 53 -3.010728 2 C dxx 58 -2.863719 2 C dzz 56 -2.844698 2 C dyy 358 2.612139 13 C s 101 -2.563798 4 C s Vector 391 Occ=0.000000D+00 E= 8.722337D+00 MO Center= -5.9D-01, 2.5D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.734856 4 C s 271 -5.465693 10 C s 39 5.240857 2 C s 358 -3.610444 13 C s 35 3.163412 2 C s 93 2.758397 4 C s 267 -2.210442 10 C s 101 -2.149812 4 C s 114 -2.086454 4 C dyy 116 -2.071392 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772670D+00 MO Center= 2.7D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.605578 7 C s 271 6.405231 10 C s 97 4.276573 4 C s 180 3.295083 7 C s 267 3.091932 10 C s 93 2.525579 4 C s 192 -1.941786 7 C dxx 197 -1.921740 7 C dzz 198 -1.924776 7 C dxx 203 -1.903657 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983765D+00 MO Center= 4.2D-01, -3.3D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.614576 4 C s 188 -1.295400 7 C s 275 1.045342 10 C s 397 -0.954372 14 F dxz 39 -0.897258 2 C s 457 0.772303 16 F dyz 271 0.682496 10 C s 184 -0.611866 7 C s 428 -0.604473 15 F dyz 101 0.589361 4 C s Vector 394 Occ=0.000000D+00 E= 8.992568D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.776065 4 C s 428 -0.729581 15 F dyz 188 0.661674 7 C s 39 -0.583557 2 C s 395 0.555413 14 F dxx 400 -0.528714 14 F dzz 251 -0.516350 9 F dxy 425 0.518520 15 F dxy 223 0.482530 8 F dxz 43 -0.444621 2 C s Vector 395 Occ=0.000000D+00 E= 9.008327D+00 MO Center= 1.8D-01, 1.5D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.315987 2 C s 188 -1.164499 7 C s 358 -1.013128 13 C s 184 -0.879267 7 C s 457 0.816952 16 F dyz 425 0.689925 15 F dxy 454 0.632191 16 F dxy 97 -0.618781 4 C s 14 -0.583404 1 F s 271 0.529301 10 C s Vector 396 Occ=0.000000D+00 E= 9.009914D+00 MO Center= -9.5D-01, -4.1D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.152186 7 C s 97 -1.117250 4 C s 39 1.030417 2 C s 101 -0.699349 4 C s 136 0.697341 5 F dxz 138 -0.668072 5 F dyz 167 -0.613695 6 F dyz 187 0.564249 7 C pz 184 0.484751 7 C s 165 0.465975 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010291D+00 MO Center= 8.7D-02, 3.1D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.708128 3 F dxz 358 -0.694887 13 C s 312 0.575182 11 F dyz 271 0.513661 10 C s 425 -0.456969 15 F dxy 20 0.431520 1 F dxz 39 -0.422105 2 C s 329 0.376678 12 F s 101 -0.366865 4 C s 273 -0.363216 10 C py Vector 398 Occ=0.000000D+00 E= 9.020862D+00 MO Center= 7.7D-01, 1.6D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.240666 13 C s 39 1.096696 2 C s 97 0.948672 4 C s 188 0.949869 7 C s 312 -0.932766 11 F dyz 339 0.861257 12 F dxz 362 -0.793512 13 C s 275 0.614366 10 C s 213 0.551787 8 F s 318 0.454699 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023859D+00 MO Center= -4.6D-02, -1.5D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.890918 7 C s 251 0.794569 9 F dxy 101 -0.777681 4 C s 39 -0.724657 2 C s 126 -0.609048 5 F s 275 -0.602577 10 C s 271 -0.552357 10 C s 358 -0.533194 13 C s 329 -0.482864 12 F s 78 0.479198 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025629D+00 MO Center= 9.3D-01, -2.8D-01, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.016467 4 C s 223 0.707848 8 F dxz 312 -0.656306 11 F dyz 188 0.634738 7 C s 362 -0.527692 13 C s 35 0.496420 2 C s 426 0.496731 15 F dxz 275 0.492365 10 C s 425 -0.491270 15 F dxy 184 0.458472 7 C s Vector 401 Occ=0.000000D+00 E= 9.067771D+00 MO Center= -2.5D-01, 6.1D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.810020 10 C s 80 0.593926 3 F dyz 362 0.543668 13 C s 39 -0.504282 2 C s 77 0.480769 3 F dxy 101 -0.473299 4 C s 72 0.468087 3 F s 285 -0.455821 10 C dxx 19 -0.448617 1 F dxy 164 0.434010 6 F dxy Vector 402 Occ=0.000000D+00 E= 9.083104D+00 MO Center= -2.2D-01, -2.8D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.006967 10 C s 358 0.865956 13 C s 135 0.577101 5 F dxy 251 -0.527482 9 F dxy 39 -0.481872 2 C s 362 -0.442657 13 C s 164 -0.439056 6 F dxy 187 -0.436349 7 C pz 136 0.427721 5 F dxz 267 0.424042 10 C s Vector 403 Occ=0.000000D+00 E= 9.087383D+00 MO Center= -2.2D-01, 6.8D-01, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.196790 10 C s 275 1.071163 10 C s 77 0.777888 3 F dxy 101 0.763543 4 C s 43 -0.755412 2 C s 19 -0.603229 1 F dxy 80 0.603168 3 F dyz 362 -0.596446 13 C s 180 -0.559489 7 C s 39 0.541954 2 C s Vector 404 Occ=0.000000D+00 E= 9.098004D+00 MO Center= 4.8D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.914035 14 F dxy 397 0.856146 14 F dxz 39 -0.601312 2 C s 180 0.560195 7 C s 402 -0.463125 14 F dxy 454 -0.457405 16 F dxy 403 -0.442759 14 F dxz 271 0.439810 10 C s 428 -0.419944 15 F dyz 358 -0.401116 13 C s Vector 405 Occ=0.000000D+00 E= 9.106102D+00 MO Center= 2.7D-01, 1.1D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.010128 7 C s 39 -0.910914 2 C s 455 0.681893 16 F dxz 275 0.632727 10 C s 101 -0.627340 4 C s 180 0.569917 7 C s 271 0.559482 10 C s 362 -0.528117 13 C s 339 -0.502296 12 F dxz 77 0.480668 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114430D+00 MO Center= -9.1D-01, 3.5D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.589316 13 C s 97 -0.850588 4 C s 184 0.831597 7 C s 19 0.769204 1 F dxy 180 -0.665071 7 C s 43 0.574746 2 C s 185 -0.509755 7 C px 466 0.494209 17 H s 333 -0.464135 12 F s 188 -0.415575 7 C s Vector 407 Occ=0.000000D+00 E= 9.119231D+00 MO Center= -6.0D-01, 2.8D-01, -6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.189282 4 C s 19 -0.969551 1 F dxy 164 -0.780914 6 F dxy 358 -0.761313 13 C s 362 -0.752146 13 C s 275 0.722205 10 C s 271 0.570874 10 C s 77 -0.511974 3 F dxy 25 0.505507 1 F dxy 254 0.488447 9 F dyz Vector 408 Occ=0.000000D+00 E= 9.126094D+00 MO Center= 6.1D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.629863 4 C s 358 -1.572948 13 C s 271 1.319155 10 C s 93 0.658795 4 C s 354 0.626423 13 C s 362 -0.550634 13 C s 189 0.543630 7 C px 184 0.521466 7 C s 372 0.497370 13 C dxx 217 -0.464705 8 F s Vector 409 Occ=0.000000D+00 E= 9.133663D+00 MO Center= -2.8D-01, -1.9D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.311857 10 C s 101 1.041415 4 C s 362 -0.753849 13 C s 338 -0.707681 12 F dxy 188 -0.679858 7 C s 43 -0.627929 2 C s 39 -0.599625 2 C s 97 -0.574991 4 C s 223 -0.516936 8 F dxz 130 0.493339 5 F s Vector 410 Occ=0.000000D+00 E= 9.141001D+00 MO Center= 7.0D-01, 1.8D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.440745 10 C s 43 0.761653 2 C s 186 -0.732159 7 C py 309 -0.711370 11 F dxy 251 0.676048 9 F dxy 39 0.650389 2 C s 252 0.642704 9 F dxz 362 -0.617232 13 C s 225 0.601915 8 F dyz 101 -0.543592 4 C s Vector 411 Occ=0.000000D+00 E= 9.148244D+00 MO Center= 3.9D-01, -2.1D-01, 6.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.358491 13 C s 354 -0.912004 13 C s 184 -0.864669 7 C s 164 -0.663305 6 F dxy 188 0.623528 7 C s 271 -0.625610 10 C s 35 -0.591177 2 C s 339 -0.567777 12 F dxz 97 0.531157 4 C s 43 -0.485950 2 C s Vector 412 Occ=0.000000D+00 E= 9.149454D+00 MO Center= -3.4D-01, 2.8D-01, -4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.380180 4 C s 39 -0.737812 2 C s 43 -0.704759 2 C s 93 -0.651671 4 C s 77 -0.631474 3 F dxy 114 -0.530588 4 C dyy 35 0.509242 2 C s 20 0.483031 1 F dxz 19 -0.454138 1 F dxy 159 -0.444025 6 F s Vector 413 Occ=0.000000D+00 E= 9.162537D+00 MO Center= -6.1D-01, 7.6D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.673581 4 C s 39 -1.260884 2 C s 97 1.131074 4 C s 358 0.697270 13 C s 43 -0.666825 2 C s 42 -0.609281 2 C pz 338 -0.584657 12 F dxy 184 0.574576 7 C s 188 -0.555635 7 C s 19 -0.551719 1 F dxy Vector 414 Occ=0.000000D+00 E= 9.173513D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.861107 10 C s 267 -1.233858 10 C s 275 1.158381 10 C s 39 0.656119 2 C s 333 -0.574406 12 F s 304 -0.557838 11 F s 285 -0.517299 10 C dxx 288 -0.518738 10 C dyy 184 -0.483336 7 C s 425 0.478700 15 F dxy Vector 415 Occ=0.000000D+00 E= 9.183493D+00 MO Center= -3.4D-01, 1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.813610 7 C s 97 -1.413461 4 C s 100 -1.042790 4 C pz 358 -0.871494 13 C s 101 0.784652 4 C s 180 -0.741574 7 C s 273 0.705800 10 C py 188 -0.612378 7 C s 275 0.573962 10 C s 309 -0.568526 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186679D+00 MO Center= 1.9D-01, 6.6D-02, -1.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.326016 7 C s 271 -1.886252 10 C s 180 -1.443754 7 C s 97 -1.426001 4 C s 201 -0.808812 7 C dyy 198 -0.778402 7 C dxx 203 -0.762829 7 C dzz 272 0.741673 10 C px 339 0.683302 12 F dxz 312 0.650755 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216199D+00 MO Center= 1.2D-01, -1.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.977848 2 C s 358 -1.707935 13 C s 271 -1.649111 10 C s 97 1.157837 4 C s 186 -0.911249 7 C py 275 -0.780022 10 C s 187 0.758335 7 C pz 35 -0.742231 2 C s 254 -0.679436 9 F dyz 213 -0.640528 8 F s Vector 418 Occ=0.000000D+00 E= 9.222447D+00 MO Center= 2.6D-01, -4.5D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.568799 4 C s 271 2.441054 10 C s 188 2.360012 7 C s 101 -0.938495 4 C s 223 0.912071 8 F dxz 93 -0.823480 4 C s 155 -0.810595 6 F s 358 -0.789255 13 C s 275 -0.748040 10 C s 267 -0.726417 10 C s Vector 419 Occ=0.000000D+00 E= 9.226175D+00 MO Center= 6.5D-02, -1.7D-01, 5.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.647101 10 C s 97 -1.784072 4 C s 358 -1.486584 13 C s 101 1.079934 4 C s 275 -1.031112 10 C s 267 -1.000855 10 C s 242 0.811459 9 F s 213 -0.761545 8 F s 93 0.750139 4 C s 185 -0.747953 7 C px Vector 420 Occ=0.000000D+00 E= 9.241929D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.774112 10 C s 97 1.684884 4 C s 184 -1.490044 7 C s 275 -0.876910 10 C s 457 0.857575 16 F dyz 359 -0.738971 13 C px 399 -0.721593 14 F dyz 420 0.598090 15 F s 267 0.568314 10 C s 101 0.562592 4 C s Vector 421 Occ=0.000000D+00 E= 9.259460D+00 MO Center= 7.3D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.027708 7 C s 275 0.929751 10 C s 455 0.849025 16 F dxz 428 0.751006 15 F dyz 329 0.694662 12 F s 188 -0.627523 7 C s 396 0.575167 14 F dxy 399 -0.573338 14 F dyz 271 -0.554571 10 C s 300 -0.534410 11 F s Vector 422 Occ=0.000000D+00 E= 9.299378D+00 MO Center= -9.6D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.685413 2 C s 97 1.653517 4 C s 271 -1.125059 10 C s 93 -0.729386 4 C s 78 0.716532 3 F dxz 80 -0.704552 3 F dyz 275 0.694391 10 C s 40 0.640617 2 C px 184 -0.633438 7 C s 20 -0.595472 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307665D+00 MO Center= -1.1D+00, 2.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.116303 10 C s 184 -1.603076 7 C s 97 1.251999 4 C s 358 -1.246181 13 C s 20 -0.694252 1 F dxz 267 -0.577576 10 C s 225 0.557658 8 F dyz 180 0.542277 7 C s 19 -0.521681 1 F dxy 167 -0.476725 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318654D+00 MO Center= 1.8D-01, 1.3D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.628207 7 C s 39 -0.699651 2 C s 274 0.693595 10 C pz 341 -0.636076 12 F dyz 271 -0.598340 10 C s 180 -0.566586 7 C s 97 -0.552410 4 C s 187 0.532857 7 C pz 20 0.528781 1 F dxz 310 -0.520728 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340147D+00 MO Center= 4.4D-01, 1.9D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.125621 7 C s 97 1.047709 4 C s 341 -0.892236 12 F dyz 362 0.622282 13 C s 347 0.577395 12 F dyz 358 -0.571927 13 C s 101 -0.532406 4 C s 180 0.532570 7 C s 225 0.532053 8 F dyz 310 0.526992 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374005D+00 MO Center= 2.6D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.307792 7 C s 271 1.582696 10 C s 39 -1.556206 2 C s 358 -1.124898 13 C s 180 -0.999513 7 C s 310 0.839794 11 F dxz 267 -0.783947 10 C s 35 0.648355 2 C s 43 -0.572105 2 C s 399 -0.559481 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426217D+00 MO Center= 7.3D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.587400 10 C s 184 -2.198128 7 C s 97 -1.520922 4 C s 39 1.273806 2 C s 267 -1.186036 10 C s 180 1.040547 7 C s 310 -0.688584 11 F dxz 399 -0.682066 14 F dyz 358 0.624040 13 C s 198 0.556556 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432230D+00 MO Center= 1.1D-01, 2.9D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.180160 10 C s 101 1.168650 4 C s 184 1.025181 7 C s 275 -0.883612 10 C s 188 -0.871311 7 C s 289 -0.740930 10 C dyz 185 -0.721076 7 C px 55 -0.654436 2 C dxz 310 -0.638143 11 F dxz 115 0.594817 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.456082D+00 MO Center= 7.2D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.122287 4 C s 358 1.211611 13 C s 184 -1.130749 7 C s 222 -1.037907 8 F dxy 341 -0.969936 12 F dyz 271 -0.904440 10 C s 93 -0.890401 4 C s 228 0.712936 8 F dxy 347 0.669116 12 F dyz 188 0.596542 7 C s Vector 430 Occ=0.000000D+00 E= 9.514282D+00 MO Center= -5.2D-01, -1.4D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.753513 7 C s 275 -1.251533 10 C s 115 1.106885 4 C dyz 113 -0.843167 4 C dxz 39 -0.768340 2 C s 57 0.688896 2 C dyz 199 0.671767 7 C dxy 271 0.653002 10 C s 200 -0.641799 7 C dxz 55 -0.590404 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550038D+00 MO Center= -7.5D-01, 1.2D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.032884 4 C s 39 -1.973391 2 C s 188 1.919432 7 C s 184 -1.886266 7 C s 101 -1.167773 4 C s 358 -0.985358 13 C s 271 0.917550 10 C s 116 -0.872430 4 C dzz 58 0.776188 2 C dzz 165 -0.763745 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580313D+00 MO Center= 4.4D-01, 4.5D-01, -5.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.875170 10 C s 271 -1.195361 10 C s 101 -1.125278 4 C s 358 1.089185 13 C s 97 0.948723 4 C s 188 -0.877711 7 C s 286 -0.853826 10 C dxy 338 0.839510 12 F dxy 184 0.805786 7 C s 39 -0.760006 2 C s Vector 433 Occ=0.000000D+00 E= 9.603642D+00 MO Center= 3.3D-02, 2.3D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.546199 4 C s 39 -1.109137 2 C s 338 -0.812829 12 F dxy 225 -0.772406 8 F dyz 286 0.773539 10 C dxy 271 -0.756514 10 C s 202 0.705454 7 C dyz 112 -0.630453 4 C dxy 344 0.627109 12 F dxy 267 0.613331 10 C s Vector 434 Occ=0.000000D+00 E= 9.608484D+00 MO Center= -4.6D-01, -2.7D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.208258 4 C s 200 0.999883 7 C dxz 112 -0.918587 4 C dxy 113 0.827437 4 C dxz 93 -0.781348 4 C s 202 -0.714138 7 C dyz 289 -0.685622 10 C dyz 225 0.679402 8 F dyz 39 -0.658314 2 C s 252 -0.557690 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657155D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.351258 13 C s 373 -1.289149 13 C dxy 396 0.940661 14 F dxy 416 0.917160 15 F s 372 -0.881216 13 C dxx 402 -0.754348 14 F dxy 290 0.722854 10 C dzz 287 0.678194 10 C dxz 426 -0.630695 15 F dxz 419 -0.588068 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674495D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.220815 13 C dyz 455 1.015690 16 F dxz 289 0.864610 10 C dyz 399 -0.853006 14 F dyz 461 -0.853105 16 F dxz 445 0.823023 16 F s 387 -0.802143 14 F s 184 0.785217 7 C s 287 -0.721351 10 C dxz 405 0.712062 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737203D+00 MO Center= -4.6D-02, -7.1D-02, 5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.688869 13 C s 184 2.747392 7 C s 271 -2.384622 10 C s 275 2.270970 10 C s 97 -1.608185 4 C s 362 -1.527092 13 C s 39 1.490337 2 C s 375 -1.350521 13 C dyy 101 -1.306406 4 C s 445 1.260081 16 F s Vector 438 Occ=0.000000D+00 E= 9.756754D+00 MO Center= -5.9D-01, 2.9D-01, 5.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.716634 13 C s 39 -2.976765 2 C s 275 2.042126 10 C s 97 1.531544 4 C s 271 -1.449226 10 C s 362 -1.335540 13 C s 375 -1.314815 13 C dyy 68 -1.289573 3 F s 372 -1.244082 13 C dxx 387 1.117061 14 F s Vector 439 Occ=0.000000D+00 E= 9.775539D+00 MO Center= -1.3D+00, 1.6D+00, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.064051 1 F s 101 1.686891 4 C s 42 -1.619931 2 C pz 68 -1.626520 3 F s 100 -1.256503 4 C pz 38 -1.143196 2 C pz 43 -1.136899 2 C s 188 1.133141 7 C s 22 -1.120235 1 F dyz 57 -1.113279 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798406D+00 MO Center= 3.4D-01, -1.3D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.014693 11 F s 275 -1.747271 10 C s 362 1.673037 13 C s 188 -1.624730 7 C s 155 1.481556 6 F s 329 -1.422116 12 F s 273 1.312543 10 C py 126 -1.261357 5 F s 43 1.184736 2 C s 304 1.171982 11 F s Vector 441 Occ=0.000000D+00 E= 9.805101D+00 MO Center= 4.0D-01, 2.4D-01, 4.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.648363 12 F s 273 -1.797072 10 C py 126 -1.698347 5 F s 242 1.499494 9 F s 100 1.430142 4 C pz 331 -1.383245 12 F py 213 -1.252546 8 F s 186 -1.245547 7 C py 155 1.223455 6 F s 333 1.212176 12 F s Vector 442 Occ=0.000000D+00 E= 9.819531D+00 MO Center= 1.0D-01, -5.6D-02, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.557893 10 C s 126 2.053701 5 F s 300 1.755356 11 F s 416 1.466229 15 F s 272 -1.250079 10 C px 100 -1.229615 4 C pz 285 -1.173935 10 C dxx 101 -1.084849 4 C s 184 -1.086813 7 C s 288 -1.059584 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835142D+00 MO Center= 2.7D-01, -9.6D-01, -7.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.914950 8 F s 186 2.349843 7 C py 39 -1.858354 2 C s 271 -1.802112 10 C s 242 -1.652663 9 F s 97 1.601261 4 C s 215 1.508995 8 F py 155 1.231362 6 F s 201 -1.217599 7 C dyy 184 1.185992 7 C s Vector 444 Occ=0.000000D+00 E= 9.849871D+00 MO Center= -1.7D-01, -4.2D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.969501 4 C s 155 1.950981 6 F s 387 1.696471 14 F s 360 1.536329 13 C py 116 -1.126876 4 C dzz 271 -1.123976 10 C s 68 1.104219 3 F s 445 -1.081950 16 F s 300 -1.056203 11 F s 389 0.954704 14 F py Vector 445 Occ=0.000000D+00 E= 9.857388D+00 MO Center= 7.2D-01, -1.8D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.381290 7 C s 242 2.650942 9 F s 358 -2.128237 13 C s 416 -1.978018 15 F s 187 1.692766 7 C pz 359 1.699383 13 C px 203 -1.352190 7 C dzz 101 -1.314742 4 C s 43 1.303326 2 C s 449 1.278994 16 F s Vector 446 Occ=0.000000D+00 E= 9.868459D+00 MO Center= 4.4D-01, -4.0D-01, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.135118 7 C s 184 -1.705485 7 C s 213 -1.704555 8 F s 445 1.660743 16 F s 271 1.537982 10 C s 242 -1.294175 9 F s 300 1.219454 11 F s 362 -1.046105 13 C s 201 0.983800 7 C dyy 39 0.978297 2 C s Vector 447 Occ=0.000000D+00 E= 9.878277D+00 MO Center= 7.0D-01, -2.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.489899 10 C s 275 -2.172069 10 C s 97 -2.152353 4 C s 300 1.875241 11 F s 387 1.839048 14 F s 329 1.452056 12 F s 155 -1.348954 6 F s 285 -1.316343 10 C dxx 272 -1.287858 10 C px 358 -1.234286 13 C s Vector 448 Occ=0.000000D+00 E= 2.298669D+01 MO Center= -8.5D-01, 1.1D+00, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.536427 10 C s 64 5.469062 3 F s 101 -4.737053 4 C s 188 4.222932 7 C s 6 -4.179370 1 F s 68 3.806326 3 F s 10 -3.011200 1 F s 383 2.812707 14 F s 362 2.633791 13 C s 43 2.429514 2 C s Vector 449 Occ=0.000000D+00 E= 2.302361D+01 MO Center= 1.2D+00, 3.7D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.811307 15 F s 416 5.066640 15 F s 441 -3.827739 16 F s 445 -2.798793 16 F s 424 -2.752184 15 F dxx 427 -2.738238 15 F dyy 429 -2.749085 15 F dzz 275 -2.491627 10 C s 296 2.400748 11 F s 433 -2.329720 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305896D+01 MO Center= 1.8D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.571143 14 F s 101 -4.947336 4 C s 387 4.192439 14 F s 441 -3.299939 16 F s 412 -2.688425 15 F s 64 -2.630816 3 F s 6 2.514105 1 F s 445 -2.396252 16 F s 395 -2.252631 14 F dxx 398 -2.257874 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316904D+01 MO Center= -1.7D-01, -2.6D-01, -9.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.391484 6 F s 296 4.307189 11 F s 155 4.181889 6 F s 188 -3.395223 7 C s 300 3.350076 11 F s 64 -2.985604 3 F s 101 2.872600 4 C s 122 -2.225794 5 F s 163 -2.187900 6 F dxx 168 -2.192418 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.323921D+01 MO Center= -3.5D-02, 5.9D-02, -9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.906817 9 F s 242 4.372878 9 F s 6 3.745413 1 F s 209 -3.603154 8 F s 213 -3.242629 8 F s 10 2.769743 1 F s 43 2.668935 2 C s 64 2.327830 3 F s 250 -2.030674 9 F dxx 253 -2.027531 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327163D+01 MO Center= 3.3D-01, 2.2D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.559401 11 F s 300 4.015708 11 F s 64 3.242879 3 F s 325 -3.174484 12 F s 329 -2.813352 12 F s 151 -2.735669 6 F s 43 2.658945 2 C s 122 2.617969 5 F s 68 2.592133 3 F s 126 2.483860 5 F s Vector 454 Occ=0.000000D+00 E= 2.330584D+01 MO Center= -1.3D-01, -2.0D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.803016 1 F s 209 3.671962 8 F s 383 3.609112 14 F s 275 -3.548009 10 C s 213 3.340319 8 F s 10 3.256347 1 F s 441 3.145757 16 F s 387 2.958414 14 F s 362 2.695372 13 C s 188 2.548859 7 C s Vector 455 Occ=0.000000D+00 E= 2.337565D+01 MO Center= -3.8D-03, -8.4D-02, 7.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.923523 16 F s 445 4.101034 16 F s 383 3.209818 14 F s 238 3.166018 9 F s 6 -2.981401 1 F s 242 2.938046 9 F s 362 2.727911 13 C s 387 2.694339 14 F s 10 -2.369905 1 F s 209 -2.316108 8 F s Vector 456 Occ=0.000000D+00 E= 2.348532D+01 MO Center= 3.4D-03, -5.7D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.654929 7 C s 101 -10.416591 4 C s 275 -7.883796 10 C s 209 4.100203 8 F s 122 -3.949245 5 F s 238 3.830446 9 F s 126 -3.448844 5 F s 213 3.402223 8 F s 242 3.133273 9 F s 325 -2.858129 12 F s Vector 457 Occ=0.000000D+00 E= 2.351848D+01 MO Center= -2.5D-01, -1.4D-01, -2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.320824 10 C s 101 10.807161 4 C s 43 -6.447802 2 C s 122 4.992989 5 F s 126 4.725375 5 F s 362 4.466196 13 C s 325 -4.046278 12 F s 329 -3.773385 12 F s 188 3.193088 7 C s 151 3.072783 6 F s Vector 458 Occ=0.000000D+00 E= 2.355041D+01 MO Center= 5.9D-01, 7.0D-02, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.255669 7 C s 275 6.443460 10 C s 362 -6.159215 13 C s 325 4.671989 12 F s 329 4.485841 12 F s 184 -3.999956 7 C s 209 3.698017 8 F s 213 3.686051 8 F s 242 3.453798 9 F s 238 3.434595 9 F s Vector 459 Occ=0.000000D+00 E= 3.558390D+01 MO Center= -8.3D-01, 3.3D-01, -7.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.714780 2 C s 97 6.860674 4 C s 184 6.101376 7 C s 35 3.361230 2 C s 358 3.257865 13 C s 271 3.234756 10 C s 31 -3.032008 2 C s 56 -2.279169 2 C dyy 93 2.289288 4 C s 53 -2.249566 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579174D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.064594 10 C s 39 -7.919946 2 C s 358 6.211509 13 C s 184 3.898083 7 C s 263 -2.864738 10 C s 267 2.678519 10 C s 290 -2.596232 10 C dzz 31 2.526986 2 C s 354 2.472700 13 C s 97 -2.445828 4 C s Vector 461 Occ=0.000000D+00 E= 3.601130D+01 MO Center= -2.5D-01, -8.1D-02, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.367392 13 C s 97 -8.813360 4 C s 39 8.122701 2 C s 184 -3.759962 7 C s 350 -3.090104 13 C s 375 -2.908202 13 C dyy 377 -2.910175 13 C dzz 372 -2.880041 13 C dxx 89 2.521530 4 C s 111 2.433084 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635704D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.748417 4 C s 358 8.193533 13 C s 184 -6.857431 7 C s 39 -5.499761 2 C s 271 -5.215919 10 C s 89 -3.162950 4 C s 116 -3.025945 4 C dzz 114 -2.955227 4 C dyy 111 -2.918471 4 C dxx 93 2.412355 4 C s Vector 463 Occ=0.000000D+00 E= 3.638676D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.282973 7 C s 271 -11.959294 10 C s 358 4.776511 13 C s 39 -3.330456 2 C s 176 -3.231154 7 C s 97 -3.156110 4 C s 201 -3.138227 7 C dyy 198 -3.111013 7 C dxx 203 -3.070445 7 C dzz 263 3.067169 10 C s Vector 464 Occ=0.000000D+00 E= 8.517965D+01 MO Center= -8.3D-01, 1.2D+00, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.984443 10 C s 101 4.241869 4 C s 188 -3.627129 7 C s 64 -3.546741 3 F s 68 -3.449941 3 F s 60 2.880273 3 F s 6 2.674180 1 F s 10 2.667714 1 F s 362 -2.522667 13 C s 43 -2.215505 2 C s Vector 465 Occ=0.000000D+00 E= 8.529108D+01 MO Center= 1.0D+00, 5.2D-02, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.058363 15 F s 412 3.876276 15 F s 408 -3.170191 15 F s 275 -3.139861 10 C s 445 -2.691483 16 F s 441 -2.608503 16 F s 437 2.140117 16 F s 188 2.074073 7 C s 407 2.075028 15 F s 300 1.745824 11 F s Vector 466 Occ=0.000000D+00 E= 8.542221D+01 MO Center= 2.8D-01, -5.3D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.062368 4 C s 387 -3.746506 14 F s 383 -3.544215 14 F s 379 2.903005 14 F s 416 2.161473 15 F s 43 -2.137464 2 C s 412 2.051792 15 F s 445 1.983285 16 F s 441 1.958078 16 F s 378 -1.897409 14 F s Vector 467 Occ=0.000000D+00 E= 8.579061D+01 MO Center= -2.1D-01, -2.4D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.706143 6 F s 151 3.377395 6 F s 300 2.903293 11 F s 147 -2.763207 6 F s 296 2.642875 11 F s 188 -2.472188 7 C s 292 -2.163550 11 F s 101 1.951532 4 C s 68 -1.845996 3 F s 64 -1.819327 3 F s Vector 468 Occ=0.000000D+00 E= 8.609918D+01 MO Center= -3.0D-01, 4.2D-01, -8.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.468891 9 F s 43 3.224609 2 C s 10 2.872947 1 F s 6 2.699072 1 F s 238 2.710599 9 F s 68 2.350259 3 F s 234 -2.274568 9 F s 2 -2.176389 1 F s 213 -2.176397 8 F s 64 2.069650 3 F s Vector 469 Occ=0.000000D+00 E= 8.620520D+01 MO Center= 4.5D-01, 9.5D-03, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.547728 11 F s 296 2.821219 11 F s 329 -2.575863 12 F s 43 2.449187 2 C s 292 -2.349703 11 F s 155 -2.292716 6 F s 126 2.124540 5 F s 325 -2.019046 12 F s 68 1.938563 3 F s 213 1.939738 8 F s Vector 470 Occ=0.000000D+00 E= 8.637411D+01 MO Center= -5.6D-02, -2.6D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.914874 10 C s 213 -3.406572 8 F s 10 -3.042201 1 F s 209 -2.622692 8 F s 362 -2.587651 13 C s 6 -2.512059 1 F s 188 -2.367036 7 C s 387 -2.251891 14 F s 205 2.193910 8 F s 2 2.075326 1 F s Vector 471 Occ=0.000000D+00 E= 8.655019D+01 MO Center= 1.7D-01, -2.1D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.073056 16 F s 441 3.469264 16 F s 362 3.017348 13 C s 242 2.873650 9 F s 437 -2.830590 16 F s 387 2.515582 14 F s 238 2.221952 9 F s 383 2.159192 14 F s 188 2.101456 7 C s 101 -2.059199 4 C s Vector 472 Occ=0.000000D+00 E= 8.692010D+01 MO Center= 1.9D-02, -5.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.287145 7 C s 101 -9.962606 4 C s 275 -7.832208 10 C s 126 -3.059731 5 F s 213 2.993719 8 F s 242 2.673356 9 F s 209 2.610711 8 F s 122 -2.484578 5 F s 238 2.378545 9 F s 329 -2.220663 12 F s Vector 473 Occ=0.000000D+00 E= 8.706617D+01 MO Center= -1.3D-01, -4.1D-02, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.522266 10 C s 101 10.749504 4 C s 43 -5.909672 2 C s 362 4.733826 13 C s 126 4.161789 5 F s 329 -3.786571 12 F s 122 3.102738 5 F s 325 -2.867316 12 F s 118 -2.585627 5 F s 271 2.586071 10 C s Vector 474 Occ=0.000000D+00 E= 8.721337D+01 MO Center= 4.6D-01, -8.0D-02, -3.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.749730 7 C s 362 -5.424254 13 C s 275 4.943061 10 C s 184 -3.925444 7 C s 329 3.826856 12 F s 213 3.506875 8 F s 242 3.405423 9 F s 43 -3.251414 2 C s 325 2.743561 12 F s 126 2.591769 5 F s center of mass -------------- x = 0.03778661 y = -0.00319024 z = 0.03244593 moments of inertia (a.u.) ------------------ 3447.400415293204 320.542753608147 -778.330010366280 320.542753608147 3950.602173322769 224.730049734288 -778.330010366280 224.730049734288 2945.542410982538 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.684714 -1.178604 -1.178604 1.672495 1 0 1 0 0.110087 -0.346064 -0.346064 0.802215 1 0 0 1 -0.077549 -1.299030 -1.299030 2.520512 2 2 0 0 -60.255920 -449.516995 -449.516995 838.778070 2 1 1 0 -1.518878 79.299361 79.299361 -160.117600 2 1 0 1 1.938994 -189.318779 -189.318779 380.576551 2 0 2 0 -65.706592 -324.330790 -324.330790 582.954988 2 0 1 1 -0.605212 54.969191 54.969191 -110.543594 2 0 0 2 -65.197408 -565.034398 -565.034398 1064.871387 Line search: step= 1.00 grad=-2.2D-06 hess= 5.0D-07 energy= -1289.819256 mode=accept new step= 1.00 predicted energy= -1289.819256 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 13 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58320387 1.81915391 0.14229703 2 C 6.0000 -1.73196598 1.18638297 -1.04276498 3 F 9.0000 -1.08615720 1.89025116 -1.99909619 4 C 6.0000 -1.17630694 -0.25180061 -0.96657555 5 F 9.0000 -1.80779366 -0.88404825 0.05007802 6 F 9.0000 -1.53854257 -0.85663340 -2.12522438 7 C 6.0000 0.36013059 -0.49487508 -0.82550389 8 F 9.0000 0.53484325 -1.83426224 -0.83334683 9 F 9.0000 0.95747353 0.01972871 -1.92034759 10 C 6.0000 1.15174060 0.07470489 0.40037614 11 F 9.0000 2.42503956 -0.34292902 0.23719472 12 F 9.0000 1.12933863 1.42024682 0.34398068 13 C 6.0000 0.72124752 -0.35365271 1.83574966 14 F 9.0000 0.64433601 -1.68203024 1.93202818 15 F 9.0000 1.63942252 0.08768956 2.69900170 16 F 9.0000 -0.45597794 0.17743340 2.16396873 17 H 1.0000 -2.79303314 1.12855384 -1.28869752 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.2119911053 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6724946047 0.8022154783 2.5205115492 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 304.9 Time prior to 1st pass: 304.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192565667 -2.78D+03 5.08D-07 2.61D-08 306.7 d= 0,ls=0.0,diis 2 -1289.8192565633 3.33D-09 2.99D-07 7.29D-08 308.7 Total DFT energy = -1289.819256563337 One electron energy = -4755.733265556107 Coulomb energy = 2119.369413010523 Exchange-Corr. energy = -142.667395123042 Nuclear repulsion energy = 1489.211991105289 Numeric. integr. density = 130.000014703773 Total iterative time = 3.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475959D+01 MO Center= 6.4D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548725 14 F s 379 0.466846 14 F s 387 0.027528 14 F s Vector 2 Occ=2.000000D+00 E=-2.475956D+01 MO Center= -4.6D-01, 1.8D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548732 16 F s 437 0.466805 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475744D+01 MO Center= 1.6D+00, 8.8D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466896 15 F s 275 -0.026291 10 C s 416 0.026354 15 F s Vector 4 Occ=2.000000D+00 E=-2.475693D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056479 10 C s 329 0.031921 12 F s 362 -0.028638 13 C s Vector 5 Occ=2.000000D+00 E=-2.475608D+01 MO Center= -1.8D+00, -8.8D-01, 5.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466701 5 F s 101 0.057796 4 C s 126 0.031664 5 F s 43 -0.028613 2 C s Vector 6 Occ=2.000000D+00 E=-2.475421D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042843 10 C s 300 0.029774 11 F s Vector 7 Occ=2.000000D+00 E=-2.475300D+01 MO Center= 5.3D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548728 8 F s 205 0.466693 8 F s 188 0.052910 7 C s 213 0.031660 8 F s Vector 8 Occ=2.000000D+00 E=-2.475292D+01 MO Center= -1.5D+00, -8.6D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548715 6 F s 147 0.466766 6 F s 101 0.044788 4 C s 155 0.029515 6 F s Vector 9 Occ=2.000000D+00 E=-2.475284D+01 MO Center= 9.6D-01, 2.0D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051897 7 C s 242 0.031633 9 F s Vector 10 Occ=2.000000D+00 E=-2.474136D+01 MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027121 1 F s Vector 11 Occ=2.000000D+00 E=-2.474094D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466890 3 F s 68 0.026119 3 F s Vector 12 Occ=2.000000D+00 E=-1.047918D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453210 13 C s 358 0.100197 13 C s 377 -0.026075 13 C dzz 375 -0.025310 13 C dyy 372 -0.025085 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042379D+01 MO Center= 1.1D+00, 5.8D-02, 3.6D-01, r^2= 9.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556898 10 C s 263 0.446158 10 C s 271 0.100483 10 C s 175 0.098120 7 C s 176 0.078697 7 C s 290 -0.027111 10 C dzz 285 -0.025699 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042328D+01 MO Center= 3.8D-01, -4.8D-01, -7.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556873 7 C s 176 0.446082 7 C s 184 0.100151 7 C s 262 -0.098187 10 C s 263 -0.078558 10 C s 198 -0.026470 7 C dxx 203 -0.025916 7 C dzz 201 -0.025326 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041645D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565426 4 C s 89 0.452981 4 C s 97 0.106084 4 C s 111 -0.027089 4 C dxx 114 -0.026878 4 C dyy 116 -0.026264 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039497D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565425 2 C s 31 0.453141 2 C s 39 0.091693 2 C s Vector 17 Occ=2.000000D+00 E=-1.368237D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280538 16 F s 383 0.275721 14 F s 412 0.274508 15 F s 445 0.216931 16 F s 387 0.213890 14 F s 354 0.210198 13 C s 416 0.207072 15 F s 296 0.097965 11 F s 325 0.098140 12 F s 437 -0.094659 16 F s Vector 18 Occ=2.000000D+00 E=-1.341381D+00 MO Center= 1.1D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241775 9 F s 209 0.239049 8 F s 242 0.200192 9 F s 213 0.198737 8 F s 151 0.196710 6 F s 122 0.188922 5 F s 155 0.162340 6 F s 126 0.156572 5 F s 180 0.150869 7 C s 296 0.149894 11 F s Vector 19 Occ=2.000000D+00 E=-1.326622D+00 MO Center= 6.8D-02, -2.8D-03, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262010 12 F s 296 -0.255606 11 F s 122 0.249218 5 F s 151 0.227363 6 F s 329 -0.205012 12 F s 300 -0.201064 11 F s 126 0.196871 5 F s 155 0.181805 6 F s 101 0.140277 4 C s 267 -0.127528 10 C s Vector 20 Occ=2.000000D+00 E=-1.312462D+00 MO Center= 1.5D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263348 8 F s 238 0.238125 9 F s 325 -0.217608 12 F s 6 -0.203156 1 F s 213 0.195199 8 F s 64 -0.184465 3 F s 242 0.182288 9 F s 329 -0.159463 12 F s 10 -0.154486 1 F s 296 -0.152094 11 F s Vector 21 Occ=2.000000D+00 E=-1.304754D+00 MO Center= -1.1D+00, 8.9D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.306929 3 F s 6 0.301358 1 F s 68 0.226817 3 F s 10 0.223353 1 F s 122 -0.208372 5 F s 151 -0.171661 6 F s 126 -0.152383 5 F s 238 0.138609 9 F s 35 0.124503 2 C s 155 -0.122293 6 F s Vector 22 Occ=2.000000D+00 E=-1.278901D+00 MO Center= 4.2D-01, -4.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394993 16 F s 383 -0.337172 14 F s 445 0.276721 16 F s 387 -0.231642 14 F s 296 -0.178100 11 F s 325 0.153364 12 F s 437 -0.130696 16 F s 300 -0.125297 11 F s 379 0.111347 14 F s 329 0.106722 12 F s Vector 23 Occ=2.000000D+00 E=-1.274043D+00 MO Center= 1.1D+00, -3.3D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470604 15 F s 416 0.328726 15 F s 383 -0.282519 14 F s 387 -0.202346 14 F s 441 -0.162893 16 F s 408 -0.155313 15 F s 445 -0.115145 16 F s 275 -0.107624 10 C s 407 -0.100939 15 F s 379 0.093521 14 F s Vector 24 Occ=2.000000D+00 E=-1.268533D+00 MO Center= -1.5D-01, -5.9D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277194 6 F s 209 -0.256142 8 F s 122 -0.229383 5 F s 238 0.229957 9 F s 155 0.207823 6 F s 213 -0.190347 8 F s 242 0.174392 9 F s 126 -0.168822 5 F s 296 -0.161001 11 F s 325 0.146133 12 F s Vector 25 Occ=2.000000D+00 E=-1.264789D+00 MO Center= 3.9D-01, -2.2D-02, 5.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.314024 11 F s 325 -0.272688 12 F s 151 0.238701 6 F s 300 0.224605 11 F s 122 -0.216636 5 F s 329 -0.197336 12 F s 441 0.183640 16 F s 155 0.163783 6 F s 126 -0.155219 5 F s 445 0.130635 16 F s Vector 26 Occ=2.000000D+00 E=-1.261086D+00 MO Center= 3.9D-01, -5.5D-01, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.322857 8 F s 238 -0.323948 9 F s 213 0.237015 8 F s 242 -0.236802 9 F s 122 -0.194474 5 F s 325 0.188033 12 F s 151 0.173579 6 F s 296 -0.167705 11 F s 126 -0.145112 5 F s 329 0.141485 12 F s Vector 27 Occ=2.000000D+00 E=-1.249172D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400528 3 F s 6 0.394449 1 F s 68 -0.277076 3 F s 10 0.275295 1 F s 60 0.131922 3 F s 151 0.132244 6 F s 2 -0.130084 1 F s 122 -0.127088 5 F s 155 0.097243 6 F s 126 -0.096280 5 F s Vector 28 Occ=2.000000D+00 E=-8.603719D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288456 7 C s 267 0.265248 10 C s 93 0.243879 4 C s 275 -0.187863 10 C s 101 -0.157850 4 C s 43 0.150616 2 C s 362 0.145395 13 C s 354 0.135815 13 C s 35 0.121046 2 C s 209 -0.121374 8 F s Vector 29 Occ=2.000000D+00 E=-8.215939D-01 MO Center= -2.9D-01, 1.3D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274859 4 C s 267 -0.254469 10 C s 35 0.240820 2 C s 354 -0.218664 13 C s 101 -0.184257 4 C s 275 0.174287 10 C s 151 -0.119545 6 F s 296 0.108496 11 F s 122 -0.104730 5 F s 155 -0.102500 6 F s Vector 30 Occ=2.000000D+00 E=-7.756320D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.323203 7 C s 180 0.294217 7 C s 35 -0.254084 2 C s 354 -0.248873 13 C s 362 0.199459 13 C s 238 -0.114634 9 F s 209 -0.113368 8 F s 270 -0.111794 10 C pz 213 -0.104841 8 F s 412 0.104039 15 F s Vector 31 Occ=2.000000D+00 E=-7.337537D-01 MO Center= 4.0D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.466791 10 C s 101 -0.343420 4 C s 362 -0.315365 13 C s 354 0.241508 13 C s 43 0.219831 2 C s 267 -0.200926 10 C s 35 -0.199691 2 C s 93 0.182937 4 C s 181 -0.123938 7 C px 412 -0.098786 15 F s Vector 32 Occ=2.000000D+00 E=-6.962048D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452672 7 C s 101 0.416489 4 C s 275 0.347753 10 C s 93 -0.170315 4 C s 180 0.168237 7 C s 362 -0.158697 13 C s 43 -0.148108 2 C s 354 0.141281 13 C s 267 -0.137727 10 C s 35 0.127466 2 C s Vector 33 Occ=2.000000D+00 E=-6.636155D-01 MO Center= -4.0D-03, -9.7D-02, 4.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.282625 4 C s 188 -0.253864 7 C s 275 0.194717 10 C s 43 -0.186781 2 C s 270 0.132025 10 C pz 357 -0.117501 13 C pz 94 0.112555 4 C px 35 0.110377 2 C s 125 0.109886 5 F pz 93 -0.107577 4 C s Vector 34 Occ=2.000000D+00 E=-6.538433D-01 MO Center= 8.7D-01, -1.4D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.195966 7 C s 362 -0.194304 13 C s 275 0.148022 10 C s 413 0.134121 15 F px 415 0.116616 15 F pz 268 -0.114084 10 C px 412 0.112102 15 F s 357 -0.110778 13 C pz 416 0.106624 15 F s 327 0.105471 12 F py Vector 35 Occ=2.000000D+00 E=-6.514759D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.334428 7 C s 275 -0.282574 10 C s 442 0.188024 16 F px 327 -0.143141 12 F py 446 0.141195 16 F px 385 -0.136283 14 F py 356 0.134885 13 C py 438 0.130796 16 F px 362 0.123975 13 C s 445 -0.123764 16 F s Vector 36 Occ=2.000000D+00 E=-6.406270D-01 MO Center= -3.1D-01, -4.1D-01, -3.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.397816 4 C s 43 -0.276260 2 C s 211 -0.162191 8 F py 125 0.133010 5 F pz 97 0.128148 4 C s 215 -0.128642 8 F py 385 0.122335 14 F py 442 -0.120045 16 F px 182 0.115716 7 C py 207 -0.112678 8 F py Vector 37 Occ=2.000000D+00 E=-6.339729D-01 MO Center= -1.5D-01, 1.6D-01, -4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.336596 7 C s 275 -0.325440 10 C s 9 -0.131498 1 F pz 37 0.130794 2 C py 184 0.126803 7 C s 39 -0.120476 2 C s 95 -0.116769 4 C py 385 0.115419 14 F py 13 -0.106586 1 F pz 356 -0.096751 13 C py Vector 38 Occ=2.000000D+00 E=-6.309911D-01 MO Center= -3.7D-01, -2.0D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.184630 4 C s 96 -0.152633 4 C pz 154 0.118421 6 F pz 413 0.117604 15 F px 153 0.114892 6 F py 355 -0.107089 13 C px 123 -0.105973 5 F px 415 0.105600 15 F pz 416 0.102493 15 F s 92 -0.101197 4 C pz Vector 39 Occ=2.000000D+00 E=-6.132543D-01 MO Center= -2.7D-01, 3.3D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.218518 10 C s 67 0.125868 3 F pz 183 0.110855 7 C pz 124 -0.110031 5 F py 327 0.109962 12 F py 38 -0.104581 2 C pz 154 0.105039 6 F pz 43 -0.102594 2 C s 362 -0.102183 13 C s 68 -0.100728 3 F s Vector 40 Occ=2.000000D+00 E=-6.089546D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.224625 11 F px 301 0.165214 11 F px 293 0.154887 11 F px 268 -0.153874 10 C px 101 -0.138664 4 C s 327 -0.133467 12 F py 300 0.125153 11 F s 275 0.121973 10 C s 43 0.110192 2 C s 264 -0.101929 10 C px Vector 41 Occ=2.000000D+00 E=-6.011919D-01 MO Center= -6.1D-02, -9.9D-02, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227189 4 C s 241 -0.183298 9 F pz 211 0.181386 8 F py 188 -0.149487 7 C s 9 0.136841 1 F pz 245 -0.134479 9 F pz 182 -0.130796 7 C py 215 0.129455 8 F py 275 -0.128647 10 C s 237 -0.126515 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893550D-01 MO Center= -8.4D-01, 7.1D-01, -9.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192906 2 C px 67 0.169160 3 F pz 7 0.153099 1 F px 43 -0.150837 2 C s 71 0.134684 3 F pz 39 -0.131530 2 C s 32 0.130365 2 C px 11 0.129548 1 F px 211 0.127178 8 F py 188 -0.120356 7 C s Vector 43 Occ=2.000000D+00 E=-5.872751D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197845 7 C s 9 -0.176183 1 F pz 38 0.164705 2 C pz 65 0.141311 3 F px 275 -0.141275 10 C s 154 0.140375 6 F pz 8 -0.133325 1 F py 13 -0.131952 1 F pz 96 -0.127058 4 C pz 5 -0.121170 1 F pz Vector 44 Occ=2.000000D+00 E=-5.286981D-01 MO Center= 1.2D+00, -9.4D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.344809 10 C s 188 -0.269212 7 C s 101 0.200468 4 C s 326 0.194688 12 F px 362 -0.181670 13 C s 330 0.171203 12 F px 415 -0.161994 15 F pz 298 0.159706 11 F py 302 0.137682 11 F py 322 0.136544 12 F px Vector 45 Occ=2.000000D+00 E=-5.223092D-01 MO Center= -3.4D-03, -4.1D-01, -2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.213858 4 C s 444 0.165917 16 F pz 299 0.159658 11 F pz 43 -0.158220 2 C s 152 -0.156218 6 F px 448 0.150209 16 F pz 239 -0.143917 9 F px 123 -0.142677 5 F px 303 0.138926 11 F pz 127 -0.131011 5 F px Vector 46 Occ=2.000000D+00 E=-5.152108D-01 MO Center= 8.3D-02, -3.9D-01, 9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.512245 7 C s 101 -0.313658 4 C s 275 -0.255303 10 C s 384 -0.199038 14 F px 388 -0.166637 14 F px 278 0.152681 10 C pz 443 -0.151336 16 F py 444 0.149596 16 F pz 328 0.141856 12 F pz 380 -0.138599 14 F px Vector 47 Occ=2.000000D+00 E=-5.148723D-01 MO Center= 7.1D-01, -4.1D-01, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.215692 14 F pz 414 -0.195106 15 F py 390 0.179275 14 F pz 443 -0.166249 16 F py 418 -0.164970 15 F py 444 -0.159643 16 F pz 275 -0.157919 10 C s 382 0.150263 14 F pz 447 -0.137886 16 F py 410 -0.136067 15 F py Vector 48 Occ=2.000000D+00 E=-5.066124D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192317 14 F px 153 0.171410 6 F py 388 0.164961 14 F px 157 0.148542 6 F py 8 0.138916 1 F py 380 0.134382 14 F px 12 0.122523 1 F py 149 0.119277 6 F py 124 0.112490 5 F py 212 0.110313 8 F pz Vector 49 Occ=2.000000D+00 E=-5.013680D-01 MO Center= -5.9D-02, 3.0D-01, 7.6D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413720 4 C s 188 -0.407633 7 C s 328 0.235548 12 F pz 189 0.211102 7 C px 332 0.208422 12 F pz 102 0.179707 4 C px 324 0.164797 12 F pz 124 -0.158996 5 F py 123 0.136619 5 F px 8 -0.134893 1 F py Vector 50 Occ=2.000000D+00 E=-4.926543D-01 MO Center= 1.3D-01, 7.9D-02, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.279718 7 C s 101 -0.199706 4 C s 66 -0.158364 3 F py 210 0.151645 8 F px 328 -0.148981 12 F pz 70 -0.139402 3 F py 332 -0.131653 12 F pz 214 0.127639 8 F px 443 -0.114064 16 F py 386 -0.112824 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875502D-01 MO Center= -8.3D-01, -4.0D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.485883 10 C s 188 -0.393143 7 C s 101 0.325707 4 C s 362 -0.253961 13 C s 123 -0.196341 5 F px 152 0.196379 6 F px 153 -0.175798 6 F py 127 -0.173799 5 F px 156 0.165833 6 F px 157 -0.152834 6 F py Vector 52 Occ=2.000000D+00 E=-4.850367D-01 MO Center= 6.1D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.553260 4 C s 43 -0.303781 2 C s 299 -0.228936 11 F pz 239 -0.217840 9 F px 275 -0.200215 10 C s 303 -0.200400 11 F pz 243 -0.189645 9 F px 295 -0.159901 11 F pz 235 -0.152371 9 F px 444 -0.145069 16 F pz Vector 53 Occ=2.000000D+00 E=-4.801876D-01 MO Center= 1.8D-01, -8.5D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.370164 10 C s 188 -0.293658 7 C s 386 -0.167291 14 F pz 413 -0.159053 15 F px 390 -0.154371 14 F pz 414 -0.141530 15 F py 212 0.140378 8 F pz 216 0.129565 8 F pz 417 -0.128824 15 F px 65 -0.125424 3 F px Vector 54 Occ=2.000000D+00 E=-4.738847D-01 MO Center= 4.0D-01, -2.6D-01, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.270072 10 C s 210 0.209806 8 F px 188 -0.195575 7 C s 214 0.179513 8 F px 362 -0.157348 13 C s 443 0.148103 16 F py 206 0.146402 8 F px 239 -0.131344 9 F px 447 0.128492 16 F py 386 0.121918 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714728D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188226 1 F px 275 0.183978 10 C s 11 0.163692 1 F px 413 0.162836 15 F px 65 -0.150589 3 F px 417 0.137977 15 F px 69 -0.134126 3 F px 3 0.131403 1 F px 299 -0.122438 11 F pz 444 0.121848 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657055D-01 MO Center= -9.8D-02, -3.3D-01, -9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.359731 7 C s 152 -0.160789 6 F px 210 0.151098 8 F px 156 -0.142088 6 F px 101 -0.139403 4 C s 153 -0.138514 6 F py 241 -0.134625 9 F pz 214 0.130614 8 F px 326 0.130314 12 F px 157 -0.124452 6 F py Vector 57 Occ=2.000000D+00 E=-4.638580D-01 MO Center= 5.8D-01, -2.3D-01, 2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.231316 11 F py 302 0.205550 11 F py 188 0.186753 7 C s 275 -0.167119 10 C s 414 -0.166131 15 F py 294 0.161417 11 F py 418 -0.146566 15 F py 152 0.140032 6 F px 125 -0.132355 5 F pz 156 0.126742 6 F px Vector 58 Occ=2.000000D+00 E=-4.577711D-01 MO Center= 5.9D-01, -1.5D-01, 7.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.222609 4 C s 326 0.220165 12 F px 330 0.199560 12 F px 298 -0.172864 11 F py 240 -0.155435 9 F py 322 0.154222 12 F px 302 -0.152577 11 F py 43 -0.148998 2 C s 244 -0.137886 9 F py 210 -0.122345 8 F px Vector 59 Occ=2.000000D+00 E=-4.574527D-01 MO Center= 1.5D-01, 4.4D-02, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.463869 10 C s 240 0.214227 9 F py 212 -0.210539 8 F pz 188 -0.201304 7 C s 244 0.188829 9 F py 216 -0.186264 8 F pz 362 -0.174233 13 C s 236 0.149111 9 F py 208 -0.147242 8 F pz 7 0.133494 1 F px Vector 60 Occ=2.000000D+00 E=-4.531680D-01 MO Center= 2.1D-01, 1.0D-02, 6.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.210234 7 C s 101 0.204396 4 C s 384 0.182090 14 F px 414 0.167496 15 F py 388 0.162741 14 F px 443 -0.152308 16 F py 418 0.149247 15 F py 66 -0.141706 3 F py 447 -0.139743 16 F py 380 0.126846 14 F px Vector 61 Occ=2.000000D+00 E=-4.502972D-01 MO Center= -4.1D-01, 1.4D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.263052 4 C s 188 -0.191339 7 C s 275 0.158474 10 C s 362 -0.156346 13 C s 414 0.148037 15 F py 444 -0.135189 16 F pz 418 0.133181 15 F py 65 0.124347 3 F px 212 0.124939 8 F pz 384 0.124455 14 F px Vector 62 Occ=2.000000D+00 E=-4.468739D-01 MO Center= -1.3D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221802 3 F pz 8 0.204094 1 F py 71 -0.194768 3 F pz 9 -0.186663 1 F pz 12 0.182804 1 F py 13 -0.162140 1 F pz 63 -0.153648 3 F pz 4 0.143080 1 F py 66 -0.143202 3 F py 153 -0.131827 6 F py Vector 63 Occ=2.000000D+00 E=-4.302582D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193209 10 C s 7 0.157473 1 F px 239 -0.144631 9 F px 101 -0.142105 4 C s 11 0.137813 1 F px 123 0.138016 5 F px 243 -0.135098 9 F px 444 0.129512 16 F pz 127 0.121523 5 F px 65 0.116426 3 F px Vector 64 Occ=2.000000D+00 E=-3.980727D-01 MO Center= 2.9D-01, 2.3D-01, 3.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172518 10 C pz 328 -0.160268 12 F pz 299 -0.152888 11 F pz 332 -0.152522 12 F pz 303 -0.149988 11 F pz 362 0.127298 13 C s 188 -0.123973 7 C s 357 -0.119244 13 C pz 266 0.117516 10 C pz 65 -0.115117 3 F px Vector 65 Occ=2.000000D+00 E=-3.769241D-01 MO Center= -7.2D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191277 4 C s 43 -0.164704 2 C s 181 -0.150805 7 C px 94 0.143622 4 C px 95 -0.138694 4 C py 65 0.121334 3 F px 99 -0.120132 4 C py 7 0.118431 1 F px 239 0.116320 9 F px 466 0.114925 17 H s Vector 66 Occ=0.000000D+00 E=-1.583261D-02 MO Center= -1.2D+00, 9.0D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.527255 4 C s 43 -2.683907 2 C s 468 1.925375 17 H s 188 -1.748226 7 C s 275 -1.345209 10 C s 362 0.786855 13 C s 102 0.752986 4 C px 189 0.756452 7 C px 45 0.606401 2 C py 467 0.533701 17 H s Vector 67 Occ=0.000000D+00 E=-1.262579D-02 MO Center= -1.4D-01, -1.8D-01, -6.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.125621 2 C s 362 1.875909 13 C s 188 -1.434741 7 C s 101 -1.369675 4 C s 275 -1.025952 10 C s 103 -0.678549 4 C py 278 -0.600880 10 C pz 45 -0.512082 2 C py 184 0.510566 7 C s 365 -0.472174 13 C pz Vector 68 Occ=0.000000D+00 E=-4.458630D-03 MO Center= -2.5D+00, -4.7D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.939791 17 H s 43 -2.501855 2 C s 188 -1.530011 7 C s 101 1.256038 4 C s 44 1.167694 2 C px 362 0.758605 13 C s 39 -0.554804 2 C s 190 -0.545085 7 C py 467 0.525261 17 H s 275 -0.496449 10 C s Vector 69 Occ=0.000000D+00 E= 1.175519D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.224129 10 C s 362 -3.037026 13 C s 43 -2.442952 2 C s 358 -1.490251 13 C s 188 -1.476196 7 C s 276 -1.370240 10 C px 277 -0.830952 10 C py 420 0.776108 15 F s 189 -0.694252 7 C px 468 0.614416 17 H s Vector 70 Occ=0.000000D+00 E= 3.089179D-02 MO Center= -5.6D-01, -8.3D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.050757 4 C s 43 -4.559523 2 C s 103 1.886095 4 C py 102 1.379913 4 C px 45 1.354637 2 C py 44 -1.266516 2 C px 362 -1.144306 13 C s 191 1.121226 7 C pz 275 -0.719347 10 C s 184 -0.679165 7 C s Vector 71 Occ=0.000000D+00 E= 3.682661D-02 MO Center= -9.2D-01, 7.8D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.459284 4 C s 188 -4.890114 7 C s 43 -1.940573 2 C s 362 1.774730 13 C s 45 1.494555 2 C py 190 -1.241023 7 C py 103 1.189632 4 C py 39 1.171361 2 C s 358 1.063916 13 C s 72 -0.985235 3 F s Vector 72 Occ=0.000000D+00 E= 4.080963D-02 MO Center= 6.5D-01, -8.1D-02, 9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.358863 13 C s 275 6.871089 10 C s 188 4.947361 7 C s 101 -3.775145 4 C s 365 3.120358 13 C pz 278 2.654152 10 C pz 358 1.625524 13 C s 190 1.577526 7 C py 277 -1.298116 10 C py 276 -1.282355 10 C px Vector 73 Occ=0.000000D+00 E= 5.048342D-02 MO Center= 1.3D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.958304 10 C s 188 -9.192454 7 C s 43 8.546074 2 C s 101 -4.675453 4 C s 362 -3.512520 13 C s 103 -3.407543 4 C py 191 -2.949518 7 C pz 276 -2.289237 10 C px 45 -1.977923 2 C py 364 -1.509492 13 C py Vector 74 Occ=0.000000D+00 E= 5.204278D-02 MO Center= 3.7D-02, 5.0D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.446657 4 C s 275 -6.454355 10 C s 43 -5.495364 2 C s 362 3.530307 13 C s 103 2.019840 4 C py 276 1.599432 10 C px 277 1.604563 10 C py 363 1.482883 13 C px 468 1.422873 17 H s 191 1.186317 7 C pz Vector 75 Occ=0.000000D+00 E= 6.564072D-02 MO Center= 2.6D-01, 2.2D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.626082 10 C s 362 -4.008464 13 C s 276 -2.232749 10 C px 189 -1.619216 7 C px 102 -1.527913 4 C px 101 -1.331702 4 C s 45 1.217771 2 C py 365 1.061307 13 C pz 271 -1.042193 10 C s 188 0.828296 7 C s Vector 76 Occ=0.000000D+00 E= 6.874700D-02 MO Center= 6.3D-02, -5.9D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.093824 7 C s 101 -17.715577 4 C s 275 -14.107242 10 C s 43 7.158547 2 C s 102 -4.198707 4 C px 362 4.042104 13 C s 276 3.593134 10 C px 190 3.294929 7 C py 103 -2.985724 4 C py 191 2.974880 7 C pz Vector 77 Occ=0.000000D+00 E= 7.270883D-02 MO Center= -4.5D-01, -4.5D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.469981 4 C s 188 -7.916655 7 C s 275 6.999153 10 C s 43 -4.552816 2 C s 362 -4.556869 13 C s 104 2.996268 4 C pz 191 -2.621634 7 C pz 103 1.998376 4 C py 102 1.682383 4 C px 365 1.597617 13 C pz Vector 78 Occ=0.000000D+00 E= 7.626533D-02 MO Center= -4.0D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.940810 4 C s 43 -14.338543 2 C s 188 -8.444652 7 C s 103 4.113234 4 C py 45 3.256118 2 C py 468 2.976723 17 H s 275 2.936808 10 C s 190 -1.992673 7 C py 364 -1.685100 13 C py 276 -1.634472 10 C px Vector 79 Occ=0.000000D+00 E= 9.001651D-02 MO Center= 1.4D-01, -5.7D-01, -1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.142731 2 C s 104 1.748239 4 C pz 276 1.723300 10 C px 275 -1.704277 10 C s 363 -1.616257 13 C px 190 -1.384533 7 C py 102 1.343925 4 C px 364 1.286749 13 C py 46 -1.213174 2 C pz 191 1.108525 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610745D-02 MO Center= 5.9D-02, -6.9D-02, 3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.045092 2 C s 188 -3.838117 7 C s 362 3.258067 13 C s 468 -2.868341 17 H s 277 -2.783349 10 C py 101 -2.442165 4 C s 275 2.044199 10 C s 365 -1.973419 13 C pz 184 -1.880266 7 C s 45 -1.750492 2 C py Vector 81 Occ=0.000000D+00 E= 9.895278D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.727001 2 C s 275 -4.643975 10 C s 362 3.502050 13 C s 277 3.371127 10 C py 101 -3.175274 4 C s 191 2.774292 7 C pz 45 -2.517879 2 C py 102 2.508536 4 C px 104 -2.032061 4 C pz 189 2.005103 7 C px Vector 82 Occ=0.000000D+00 E= 1.033121D-01 MO Center= -6.3D-01, 3.6D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.317924 4 C s 275 -9.048321 10 C s 44 -4.767886 2 C px 102 4.662362 4 C px 468 -4.029040 17 H s 276 2.752932 10 C px 277 2.545331 10 C py 278 2.199193 10 C pz 188 2.049354 7 C s 190 1.380258 7 C py Vector 83 Occ=0.000000D+00 E= 1.059849D-01 MO Center= -1.0D+00, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.627435 4 C s 188 -11.784625 7 C s 43 -10.301634 2 C s 275 -4.574137 10 C s 102 4.538394 4 C px 468 4.372138 17 H s 189 3.815544 7 C px 276 2.509045 10 C px 278 2.300864 10 C pz 362 2.143530 13 C s Vector 84 Occ=0.000000D+00 E= 1.102279D-01 MO Center= -6.2D-01, 1.5D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.017518 10 C s 362 -12.086792 13 C s 188 -6.479662 7 C s 468 -4.639385 17 H s 365 3.931806 13 C pz 104 -2.952983 4 C pz 101 2.661139 4 C s 102 -2.343928 4 C px 44 -2.307951 2 C px 271 2.040069 10 C s Vector 85 Occ=0.000000D+00 E= 1.160023D-01 MO Center= -8.1D-01, 2.1D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.352253 10 C s 188 -3.635914 7 C s 362 -2.587325 13 C s 103 -2.449447 4 C py 468 2.104055 17 H s 278 -2.043351 10 C pz 277 -1.628927 10 C py 43 -1.597553 2 C s 365 1.585785 13 C pz 276 -1.525437 10 C px Vector 86 Occ=0.000000D+00 E= 1.185117D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.142774 4 C s 43 -11.148451 2 C s 45 4.679349 2 C py 468 -3.994125 17 H s 103 3.684630 4 C py 102 -3.510895 4 C px 362 3.380555 13 C s 44 -3.339814 2 C px 46 -2.266588 2 C pz 276 -1.400177 10 C px Vector 87 Occ=0.000000D+00 E= 1.288877D-01 MO Center= 2.8D-01, 9.2D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.204954 10 C s 188 -22.875343 7 C s 362 -21.602876 13 C s 101 19.988963 4 C s 43 -12.752242 2 C s 191 -7.173759 7 C pz 278 6.574864 10 C pz 276 -4.835104 10 C px 365 4.851654 13 C pz 190 -4.778942 7 C py Vector 88 Occ=0.000000D+00 E= 1.412989D-01 MO Center= 4.5D-01, -9.7D-02, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.204846 4 C s 188 -17.312540 7 C s 189 14.050032 7 C px 275 -7.858486 10 C s 102 6.584195 4 C px 43 -4.779523 2 C s 276 -3.843728 10 C px 278 3.722819 10 C pz 44 -3.147559 2 C px 103 -2.944575 4 C py Vector 89 Occ=0.000000D+00 E= 1.501123D-01 MO Center= -7.5D-02, -1.6D-01, -9.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.216548 7 C s 275 -40.526298 10 C s 101 -14.087526 4 C s 278 11.041337 10 C pz 191 10.070633 7 C pz 102 -9.907996 4 C px 43 -9.499199 2 C s 276 8.403465 10 C px 190 6.111148 7 C py 104 -5.225089 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569917D-01 MO Center= 2.5D-01, -2.0D-02, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.213836 13 C s 43 -16.837609 2 C s 278 -12.351737 10 C pz 189 -10.712097 7 C px 102 -8.628613 4 C px 103 8.174014 4 C py 275 -7.489709 10 C s 365 -5.371860 13 C pz 190 -5.207314 7 C py 45 4.522874 2 C py Vector 91 Occ=0.000000D+00 E= 1.595163D-01 MO Center= 6.3D-01, -1.7D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.156898 4 C s 275 -35.274168 10 C s 188 -18.432480 7 C s 362 17.130332 13 C s 189 11.558658 7 C px 277 7.539369 10 C py 102 7.404567 4 C px 43 -7.100534 2 C s 191 6.372537 7 C pz 190 -5.866153 7 C py Vector 92 Occ=0.000000D+00 E= 1.652879D-01 MO Center= 3.8D-01, -9.0D-03, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.142962 2 C s 275 -18.065757 10 C s 188 13.958587 7 C s 278 11.648819 10 C pz 362 -10.150411 13 C s 189 9.870369 7 C px 103 -8.317011 4 C py 191 6.799318 7 C pz 102 6.572280 4 C px 101 -5.870483 4 C s Vector 93 Occ=0.000000D+00 E= 1.716160D-01 MO Center= -4.7D-01, -2.8D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.976897 2 C s 188 -29.335480 7 C s 101 -20.321181 4 C s 362 14.323583 13 C s 103 -11.613277 4 C py 191 -6.775512 7 C pz 45 -6.374632 2 C py 365 -4.298154 13 C pz 189 4.247976 7 C px 102 4.048906 4 C px Vector 94 Occ=0.000000D+00 E= 1.817426D-01 MO Center= 1.6D-01, -2.0D-01, 5.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.598613 7 C s 101 17.189185 4 C s 362 13.434276 13 C s 43 -8.940842 2 C s 278 -6.760410 10 C pz 103 4.243145 4 C py 190 -3.323265 7 C py 365 -3.326783 13 C pz 45 1.804671 2 C py 191 -1.714017 7 C pz Vector 95 Occ=0.000000D+00 E= 1.860791D-01 MO Center= -3.6D-01, 3.6D-01, 8.7D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 20.995482 13 C s 43 -13.335057 2 C s 188 11.883568 7 C s 101 -10.595714 4 C s 189 -9.889656 7 C px 102 -9.401808 4 C px 278 -8.836706 10 C pz 275 -7.806949 10 C s 103 5.757378 4 C py 365 -5.189885 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879673D-01 MO Center= -1.4D-01, 2.1D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.338297 10 C s 188 -25.898756 7 C s 362 -24.940558 13 C s 101 24.015737 4 C s 43 -10.671238 2 C s 276 -7.534126 10 C px 365 6.177030 13 C pz 44 -4.389835 2 C px 191 -3.680231 7 C pz 277 -2.952213 10 C py Vector 97 Occ=0.000000D+00 E= 1.997792D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.133316 4 C s 43 -30.144620 2 C s 188 -25.260534 7 C s 362 9.076376 13 C s 103 8.787793 4 C py 45 6.465936 2 C py 275 -6.270597 10 C s 102 5.963001 4 C px 278 -4.840889 10 C pz 189 3.669803 7 C px Vector 98 Occ=0.000000D+00 E= 2.091397D-01 MO Center= -8.2D-01, 2.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.836006 4 C s 43 -12.652918 2 C s 188 -10.874677 7 C s 189 4.898402 7 C px 102 4.803915 4 C px 468 4.439866 17 H s 39 -4.216510 2 C s 467 3.300467 17 H s 362 -3.282904 13 C s 184 -2.821316 7 C s Vector 99 Occ=0.000000D+00 E= 2.168671D-01 MO Center= 8.5D-01, -3.1D-01, 6.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.651302 10 C s 188 -20.605563 7 C s 362 -19.777119 13 C s 43 12.373035 2 C s 103 -5.410011 4 C py 276 -5.426669 10 C px 365 4.269543 13 C pz 278 4.215125 10 C pz 101 -3.965221 4 C s 277 -3.756155 10 C py Vector 100 Occ=0.000000D+00 E= 2.212839D-01 MO Center= -5.3D-01, 5.0D-01, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.609678 4 C s 188 -4.978290 7 C s 271 -2.515722 10 C s 43 -2.393594 2 C s 102 2.191666 4 C px 189 2.175999 7 C px 358 1.742655 13 C s 275 1.703408 10 C s 159 -1.636598 6 F s 72 -1.418275 3 F s Vector 101 Occ=0.000000D+00 E= 2.309851D-01 MO Center= 4.8D-01, -1.8D-01, -9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.051199 7 C s 101 -26.176472 4 C s 275 -23.719838 10 C s 43 12.143789 2 C s 191 5.780515 7 C pz 278 4.260553 10 C pz 190 3.943771 7 C py 102 -3.676055 4 C px 103 -3.093510 4 C py 271 -2.889134 10 C s Vector 102 Occ=0.000000D+00 E= 2.336082D-01 MO Center= -2.5D-01, 1.6D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.844545 4 C s 43 -12.468456 2 C s 188 -7.236274 7 C s 275 -6.079970 10 C s 189 5.140496 7 C px 102 3.527776 4 C px 358 3.135642 13 C s 45 3.101385 2 C py 191 2.517621 7 C pz 449 -2.405849 16 F s Vector 103 Occ=0.000000D+00 E= 2.390264D-01 MO Center= -3.6D-01, -4.3D-02, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.036983 7 C s 275 10.627167 10 C s 101 -8.991381 4 C s 362 -8.520736 13 C s 97 -6.454057 4 C s 189 -5.461270 7 C px 39 5.109220 2 C s 43 -4.626804 2 C s 102 -3.442776 4 C px 365 2.342281 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455142D-01 MO Center= 3.5D-01, -1.1D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.971219 10 C s 362 -13.341292 13 C s 358 8.515605 13 C s 188 7.916045 7 C s 365 3.979167 13 C pz 43 -3.926989 2 C s 276 -3.349535 10 C px 278 3.275035 10 C pz 101 -2.832659 4 C s 449 -2.668244 16 F s Vector 105 Occ=0.000000D+00 E= 2.497015D-01 MO Center= -1.4D-01, 5.7D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.736533 4 C s 275 -13.694849 10 C s 43 -11.721037 2 C s 189 5.919498 7 C px 188 -4.196616 7 C s 358 -3.881967 13 C s 191 3.735251 7 C pz 277 3.741331 10 C py 103 3.641832 4 C py 102 3.499379 4 C px Vector 106 Occ=0.000000D+00 E= 2.510930D-01 MO Center= 4.6D-02, 7.7D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.208611 2 C s 101 -9.084657 4 C s 188 -8.881610 7 C s 275 8.857344 10 C s 358 -2.860766 13 C s 103 -2.480262 4 C py 97 2.392641 4 C s 278 -2.360506 10 C pz 276 -2.243368 10 C px 45 -2.200028 2 C py Vector 107 Occ=0.000000D+00 E= 2.638456D-01 MO Center= -7.5D-02, -5.2D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.389809 4 C s 188 -9.890777 7 C s 43 -8.786636 2 C s 358 6.315964 13 C s 184 -4.930179 7 C s 275 -4.366704 10 C s 189 3.645685 7 C px 102 3.585615 4 C px 97 -3.183350 4 C s 246 2.372753 9 F s Vector 108 Occ=0.000000D+00 E= 2.710936D-01 MO Center= 4.7D-01, -4.3D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.181279 4 C s 188 -17.928943 7 C s 43 -15.289490 2 C s 275 12.106767 10 C s 362 -8.133784 13 C s 184 6.629181 7 C s 189 4.479990 7 C px 102 4.162457 4 C px 103 3.639285 4 C py 45 3.286410 2 C py Vector 109 Occ=0.000000D+00 E= 2.740208D-01 MO Center= 6.4D-01, 6.3D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.037315 7 C s 101 -15.325491 4 C s 275 -11.771177 10 C s 43 7.142443 2 C s 271 6.719719 10 C s 362 4.494451 13 C s 276 3.059445 10 C px 39 -2.756474 2 C s 304 -2.495933 11 F s 97 -2.393493 4 C s Vector 110 Occ=0.000000D+00 E= 2.799423D-01 MO Center= -6.6D-02, -4.0D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.187259 10 C s 362 -18.542740 13 C s 101 -11.831535 4 C s 188 -6.152531 7 C s 191 -5.392844 7 C pz 365 5.390793 13 C pz 189 -4.987295 7 C px 276 -4.986088 10 C px 277 -4.269733 10 C py 358 3.867649 13 C s Vector 111 Occ=0.000000D+00 E= 2.929550D-01 MO Center= 1.4D-02, 3.6D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.924402 4 C s 188 -20.274753 7 C s 275 -13.657822 10 C s 189 8.547547 7 C px 39 -8.424195 2 C s 102 6.756745 4 C px 468 4.850223 17 H s 271 -4.596149 10 C s 44 4.233328 2 C px 304 3.481693 11 F s Vector 112 Occ=0.000000D+00 E= 3.030785D-01 MO Center= -4.1D-01, -3.1D-01, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.933736 7 C s 275 -17.540284 10 C s 101 -12.800673 4 C s 191 6.131909 7 C pz 278 5.122003 10 C pz 102 -4.395358 4 C px 362 -4.221241 13 C s 276 4.190154 10 C px 190 3.955961 7 C py 97 3.680463 4 C s Vector 113 Occ=0.000000D+00 E= 3.089417D-01 MO Center= 4.9D-02, -3.6D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.645956 7 C s 275 -17.110060 10 C s 101 14.806710 4 C s 43 -8.774820 2 C s 191 6.103664 7 C pz 97 5.865102 4 C s 278 4.434999 10 C pz 184 -4.232331 7 C s 103 3.956930 4 C py 271 3.942394 10 C s Vector 114 Occ=0.000000D+00 E= 3.147444D-01 MO Center= 1.1D-01, -4.3D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.637167 7 C s 275 -9.182450 10 C s 184 3.412008 7 C s 191 3.398145 7 C pz 43 -2.919323 2 C s 190 2.925403 7 C py 189 -2.597671 7 C px 101 -2.375874 4 C s 358 -2.356397 13 C s 246 -2.200274 9 F s Vector 115 Occ=0.000000D+00 E= 3.174563D-01 MO Center= 4.0D-01, 3.9D-01, -3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.182849 10 C s 101 -4.805742 4 C s 276 -3.658439 10 C px 358 2.921836 13 C s 362 -2.896312 13 C s 39 -2.837193 2 C s 184 2.485929 7 C s 102 -2.319589 4 C px 104 -2.248943 4 C pz 72 1.840289 3 F s Vector 116 Occ=0.000000D+00 E= 3.210931D-01 MO Center= 7.6D-01, 3.1D-01, 7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.817855 10 C s 101 -8.138949 4 C s 362 -4.532882 13 C s 276 -3.858803 10 C px 188 3.719554 7 C s 184 -3.373500 7 C s 189 -3.166785 7 C px 391 -2.599672 14 F s 271 2.288699 10 C s 333 -2.206190 12 F s Vector 117 Occ=0.000000D+00 E= 3.274277D-01 MO Center= 5.2D-01, 3.0D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.516561 13 C s 44 -2.887439 2 C px 468 -2.136739 17 H s 275 -2.114373 10 C s 184 2.083052 7 C s 39 2.059039 2 C s 97 -1.905428 4 C s 190 1.695462 7 C py 103 -1.630435 4 C py 363 -1.531615 13 C px Vector 118 Occ=0.000000D+00 E= 3.304311D-01 MO Center= 2.3D-01, -4.2D-01, 7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.824560 4 C s 188 4.779161 7 C s 43 -3.808034 2 C s 275 -3.661678 10 C s 362 -3.623577 13 C s 278 2.922735 10 C pz 102 2.457330 4 C px 39 -1.710875 2 C s 191 1.642215 7 C pz 271 1.595413 10 C s Vector 119 Occ=0.000000D+00 E= 3.348377D-01 MO Center= 4.5D-01, 1.7D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.064329 4 C s 362 -8.446564 13 C s 278 6.523451 10 C pz 102 4.075900 4 C px 189 3.309572 7 C px 43 -3.209717 2 C s 97 3.164614 4 C s 271 -2.610720 10 C s 159 -2.395963 6 F s 190 2.180203 7 C py Vector 120 Occ=0.000000D+00 E= 3.402877D-01 MO Center= -2.0D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.498541 13 C s 275 13.381907 10 C s 188 5.967567 7 C s 101 -4.297157 4 C s 278 3.976999 10 C pz 102 -3.634657 4 C px 277 -3.165991 10 C py 365 2.863806 13 C pz 304 -2.336257 11 F s 276 -2.165693 10 C px Vector 121 Occ=0.000000D+00 E= 3.516159D-01 MO Center= -5.5D-01, -5.4D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.469454 2 C s 101 -10.391383 4 C s 275 -4.218052 10 C s 103 -3.516771 4 C py 102 3.445281 4 C px 188 3.399184 7 C s 39 2.636570 2 C s 45 -2.528512 2 C py 104 2.030815 4 C pz 278 1.940444 10 C pz Vector 122 Occ=0.000000D+00 E= 3.545417D-01 MO Center= -2.1D-01, 4.3D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.478608 13 C s 97 3.309065 4 C s 14 2.573613 1 F s 44 -2.524363 2 C px 468 -2.274949 17 H s 278 -2.192832 10 C pz 104 -2.066488 4 C pz 43 -1.848159 2 C s 102 -1.733878 4 C px 191 1.574776 7 C pz Vector 123 Occ=0.000000D+00 E= 3.558820D-01 MO Center= -3.0D-01, 8.1D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.338813 2 C s 101 -3.456807 4 C s 271 2.968572 10 C s 102 -2.674697 4 C px 72 -2.005071 3 F s 217 1.822213 8 F s 190 1.747045 7 C py 449 1.703305 16 F s 191 -1.672082 7 C pz 275 -1.564834 10 C s Vector 124 Occ=0.000000D+00 E= 3.614603D-01 MO Center= 2.3D-02, -4.1D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.426695 7 C pz 189 4.351476 7 C px 43 3.864653 2 C s 101 -3.123575 4 C s 104 -2.432983 4 C pz 130 2.230199 5 F s 103 -2.056457 4 C py 333 -2.061737 12 F s 276 -1.763841 10 C px 102 1.665605 4 C px Vector 125 Occ=0.000000D+00 E= 3.671865D-01 MO Center= -1.5D-02, -5.6D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.200079 10 C s 101 6.580735 4 C s 188 -6.293850 7 C s 43 -3.954370 2 C s 102 -3.710810 4 C px 190 -3.727136 7 C py 362 -3.639470 13 C s 278 3.569425 10 C pz 103 2.917283 4 C py 39 2.661033 2 C s Vector 126 Occ=0.000000D+00 E= 3.722708D-01 MO Center= -5.5D-02, 8.1D-02, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.725761 2 C s 101 -10.682267 4 C s 103 -4.957958 4 C py 277 -4.547034 10 C py 39 4.472053 2 C s 97 -4.444965 4 C s 278 -3.858288 10 C pz 364 2.990955 13 C py 275 2.825049 10 C s 189 -2.340909 7 C px Vector 127 Occ=0.000000D+00 E= 3.743667D-01 MO Center= -9.3D-01, 6.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.350328 13 C s 43 -7.897762 2 C s 275 -4.886643 10 C s 468 4.118107 17 H s 97 -3.755342 4 C s 184 2.678692 7 C s 358 -2.595063 13 C s 365 -2.509609 13 C pz 190 2.439136 7 C py 217 -2.245418 8 F s Vector 128 Occ=0.000000D+00 E= 3.838016D-01 MO Center= -1.4D-01, 1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.668513 10 C s 362 -7.271332 13 C s 104 6.014603 4 C pz 276 -5.796490 10 C px 43 -5.403259 2 C s 101 4.549080 4 C s 188 -4.401472 7 C s 184 -4.357060 7 C s 191 -3.922032 7 C pz 271 2.787391 10 C s Vector 129 Occ=0.000000D+00 E= 3.880518D-01 MO Center= 6.1D-02, 2.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.101714 2 C s 189 6.275369 7 C px 101 -6.183859 4 C s 362 -5.738382 13 C s 278 4.882021 10 C pz 103 -4.545075 4 C py 104 -3.995002 4 C pz 39 3.944202 2 C s 190 3.017275 7 C py 276 -2.734717 10 C px Vector 130 Occ=0.000000D+00 E= 3.928706D-01 MO Center= -4.9D-01, 4.2D-01, 9.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.201153 4 C s 43 -18.180040 2 C s 275 -8.281512 10 C s 271 4.033238 10 C s 189 3.870353 7 C px 362 -3.825470 13 C s 358 -3.621708 13 C s 420 3.462516 15 F s 102 3.318621 4 C px 39 3.161204 2 C s Vector 131 Occ=0.000000D+00 E= 4.049456D-01 MO Center= 1.2D-01, -4.1D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.704550 7 C s 43 -17.402926 2 C s 362 -11.859145 13 C s 189 -8.391022 7 C px 103 7.152611 4 C py 102 -6.863514 4 C px 101 -6.685651 4 C s 191 5.104195 7 C pz 365 3.537502 13 C pz 45 3.402726 2 C py Vector 132 Occ=0.000000D+00 E= 4.077252D-01 MO Center= 5.0D-02, -2.2D-02, -6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -22.575065 10 C s 188 20.972438 7 C s 278 11.988224 10 C pz 189 10.973473 7 C px 190 8.512298 7 C py 191 6.102585 7 C pz 101 5.765974 4 C s 103 -5.144389 4 C py 43 3.599721 2 C s 362 -3.495725 13 C s Vector 133 Occ=0.000000D+00 E= 4.141748D-01 MO Center= -1.7D-03, 2.2D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.290383 7 C s 275 -31.938592 10 C s 101 -20.039971 4 C s 43 16.079368 2 C s 362 12.506234 13 C s 191 7.513070 7 C pz 276 4.367878 10 C px 72 -3.747726 3 F s 45 -3.363358 2 C py 277 3.236278 10 C py Vector 134 Occ=0.000000D+00 E= 4.174225D-01 MO Center= 1.7D-01, 1.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.841811 4 C s 188 -37.171375 7 C s 43 -17.644435 2 C s 362 12.052786 13 C s 275 -9.721590 10 C s 189 9.114558 7 C px 102 7.404782 4 C px 278 -6.496032 10 C pz 103 6.350557 4 C py 190 -5.247664 7 C py Vector 135 Occ=0.000000D+00 E= 4.227364D-01 MO Center= 3.3D-01, -4.3D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.959775 7 C s 101 -23.140894 4 C s 275 -10.489585 10 C s 43 9.169035 2 C s 271 6.493907 10 C s 190 5.621297 7 C py 103 -4.763128 4 C py 304 -4.066671 11 F s 184 -3.726248 7 C s 189 -3.470439 7 C px Vector 136 Occ=0.000000D+00 E= 4.294426D-01 MO Center= 3.7D-01, -1.5D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.105121 7 C s 101 -20.912541 4 C s 275 -20.458846 10 C s 276 5.408647 10 C px 43 5.234156 2 C s 278 4.982627 10 C pz 102 -4.548910 4 C px 358 -4.467883 13 C s 449 4.257006 16 F s 97 4.004222 4 C s Vector 137 Occ=0.000000D+00 E= 4.419091D-01 MO Center= 3.1D-01, -1.3D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 52.772889 10 C s 188 -46.968062 7 C s 362 -31.567565 13 C s 43 17.937877 2 C s 102 10.163886 4 C px 103 -8.989833 4 C py 276 -9.008455 10 C px 189 7.541536 7 C px 365 6.966935 13 C pz 101 6.355689 4 C s Vector 138 Occ=0.000000D+00 E= 4.425079D-01 MO Center= -4.0D-01, -5.8D-01, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.830257 4 C s 188 -27.847412 7 C s 362 -13.756790 13 C s 189 8.948208 7 C px 102 8.373584 4 C px 275 6.482709 10 C s 184 6.441471 7 C s 97 -6.019778 4 C s 278 5.049193 10 C pz 365 3.750683 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524637D-01 MO Center= 2.6D-01, 9.1D-02, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.149490 10 C s 188 -27.716410 7 C s 362 -23.335276 13 C s 43 11.887726 2 C s 101 -10.579671 4 C s 191 -7.687134 7 C pz 276 -6.214635 10 C px 365 5.254148 13 C pz 277 -4.997427 10 C py 103 -4.174769 4 C py Vector 140 Occ=0.000000D+00 E= 4.615305D-01 MO Center= 3.9D-01, -2.6D-02, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 58.852080 10 C s 188 -39.240472 7 C s 43 -16.991164 2 C s 191 -12.347983 7 C pz 101 10.325226 4 C s 189 -9.985097 7 C px 278 -8.692092 10 C pz 276 -8.608667 10 C px 362 -7.064096 13 C s 277 -6.031511 10 C py Vector 141 Occ=0.000000D+00 E= 4.671992D-01 MO Center= 3.8D-03, 3.6D-02, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.996506 10 C s 101 21.106149 4 C s 362 -16.739356 13 C s 188 -13.830166 7 C s 184 -9.847763 7 C s 43 -7.966849 2 C s 102 4.473894 4 C px 276 -4.391760 10 C px 358 4.318632 13 C s 39 4.103499 2 C s Vector 142 Occ=0.000000D+00 E= 4.793987D-01 MO Center= -2.0D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.811660 7 C s 101 -20.235772 4 C s 275 11.123782 10 C s 97 -10.386775 4 C s 184 9.961514 7 C s 102 -6.543911 4 C px 246 -6.360576 9 F s 362 -6.357246 13 C s 189 -5.879883 7 C px 159 4.903314 6 F s Vector 143 Occ=0.000000D+00 E= 4.897951D-01 MO Center= 6.1D-01, -1.9D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.707887 7 C s 362 25.784635 13 C s 101 24.621247 4 C s 275 -21.739300 10 C s 278 -9.971448 10 C pz 43 -8.741378 2 C s 184 -7.866218 7 C s 97 6.813313 4 C s 190 -6.315124 7 C py 217 6.012677 8 F s Vector 144 Occ=0.000000D+00 E= 5.002096D-01 MO Center= -3.8D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.055708 4 C s 43 -34.914356 2 C s 362 -14.562641 13 C s 275 12.325614 10 C s 103 9.789630 4 C py 184 -9.664694 7 C s 39 -8.869190 2 C s 45 6.940028 2 C py 271 -5.078460 10 C s 130 -4.865275 5 F s Vector 145 Occ=0.000000D+00 E= 5.062373D-01 MO Center= -3.6D-01, 2.9D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.134789 10 C s 101 25.470643 4 C s 188 -22.920399 7 C s 362 -14.846341 13 C s 43 -11.639014 2 C s 97 9.544588 4 C s 333 -6.816129 12 F s 130 -6.401207 5 F s 276 -6.034628 10 C px 277 -4.433343 10 C py Vector 146 Occ=0.000000D+00 E= 5.224377D-01 MO Center= 3.6D-01, -7.0D-02, 4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 45.333521 7 C s 362 -19.272630 13 C s 271 -15.394409 10 C s 101 -13.907488 4 C s 217 -6.675133 8 F s 278 6.700002 10 C pz 275 6.600061 10 C s 189 -6.309162 7 C px 190 5.863674 7 C py 102 -5.707746 4 C px Vector 147 Occ=0.000000D+00 E= 5.272569D-01 MO Center= 9.0D-02, -9.1D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.164329 4 C s 271 16.494553 10 C s 43 -10.129813 2 C s 184 -9.837358 7 C s 188 -8.487478 7 C s 275 -7.216536 10 C s 39 -6.958062 2 C s 103 5.117965 4 C py 358 -5.048082 13 C s 333 -4.600386 12 F s Vector 148 Occ=0.000000D+00 E= 5.504059D-01 MO Center= -1.1D+00, 2.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.275431 4 C s 43 -32.844402 2 C s 275 -17.259807 10 C s 358 12.713031 13 C s 39 -9.998730 2 C s 103 9.033175 4 C py 188 -6.548008 7 C s 45 6.254106 2 C py 184 6.222950 7 C s 189 5.962717 7 C px Vector 149 Occ=0.000000D+00 E= 5.632090D-01 MO Center= -8.2D-01, 5.9D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.083955 7 C s 358 -10.733114 13 C s 101 8.546325 4 C s 97 7.407323 4 C s 274 6.325369 10 C pz 43 -5.515624 2 C s 39 -4.214498 2 C s 42 3.916161 2 C pz 271 3.478463 10 C s 14 -3.341894 1 F s Vector 150 Occ=0.000000D+00 E= 5.692357D-01 MO Center= -6.4D-01, 4.4D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.683004 10 C s 188 -11.658428 7 C s 362 -9.813929 13 C s 358 -8.978491 13 C s 39 4.663661 2 C s 184 -4.282865 7 C s 449 4.270874 16 F s 97 4.137323 4 C s 101 3.536925 4 C s 40 3.334337 2 C px Vector 151 Occ=0.000000D+00 E= 5.893680D-01 MO Center= -1.2D+00, 1.4D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.562531 4 C s 43 -13.131677 2 C s 39 8.278277 2 C s 97 -6.659927 4 C s 358 -4.883921 13 C s 188 -4.383288 7 C s 98 4.034378 4 C px 184 -3.827814 7 C s 102 3.434767 4 C px 275 -3.349082 10 C s Vector 152 Occ=0.000000D+00 E= 6.122975D-01 MO Center= -9.7D-01, 6.3D-01, -7.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.647842 7 C s 184 -15.402241 7 C s 362 -10.294333 13 C s 275 8.067443 10 C s 39 -7.971813 2 C s 43 -6.308945 2 C s 101 -6.243616 4 C s 98 5.815242 4 C px 41 -5.087917 2 C py 72 4.462162 3 F s Vector 153 Occ=0.000000D+00 E= 6.281464D-01 MO Center= 1.2D-01, -3.4D-01, 5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.349950 10 C s 275 14.554111 10 C s 97 -12.452111 4 C s 358 9.986714 13 C s 43 -8.179747 2 C s 184 -6.316312 7 C s 39 -5.427371 2 C s 361 4.830245 13 C pz 273 -4.558904 10 C py 420 -4.353330 15 F s Vector 154 Occ=0.000000D+00 E= 6.317136D-01 MO Center= -5.8D-01, 4.6D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.409171 4 C s 188 -15.538259 7 C s 184 -12.963301 7 C s 275 9.033183 10 C s 271 8.919707 10 C s 101 8.435827 4 C s 93 -4.646160 4 C s 14 -4.316653 1 F s 449 -4.207969 16 F s 362 -3.295203 13 C s Vector 155 Occ=0.000000D+00 E= 6.412234D-01 MO Center= 3.3D-01, -5.4D-01, 1.2D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.239031 13 C s 39 8.051112 2 C s 101 -7.626102 4 C s 275 7.277018 10 C s 354 -5.836329 13 C s 97 5.498108 4 C s 420 -5.285970 15 F s 43 4.198220 2 C s 99 -3.904300 4 C py 449 -3.541251 16 F s Vector 156 Occ=0.000000D+00 E= 6.497519D-01 MO Center= 4.3D-01, 4.2D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.806076 13 C s 97 10.823647 4 C s 101 -10.541933 4 C s 184 -9.215726 7 C s 275 8.970226 10 C s 271 -7.215233 10 C s 274 -6.735724 10 C pz 185 -5.782403 7 C px 362 -5.664056 13 C s 188 5.364984 7 C s Vector 157 Occ=0.000000D+00 E= 6.564882D-01 MO Center= 4.2D-02, -3.5D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.076182 7 C s 188 6.858990 7 C s 275 4.330776 10 C s 189 -4.233944 7 C px 130 -3.766742 5 F s 362 -3.738116 13 C s 72 3.668280 3 F s 358 3.564958 13 C s 246 -3.467034 9 F s 180 -3.419494 7 C s Vector 158 Occ=0.000000D+00 E= 6.718094D-01 MO Center= 2.6D-01, -2.7D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.278453 7 C s 188 -13.474471 7 C s 275 12.794521 10 C s 101 12.165698 4 C s 358 9.667501 13 C s 271 -9.562939 10 C s 39 -8.425764 2 C s 43 -7.747460 2 C s 362 -6.023658 13 C s 246 -5.760231 9 F s Vector 159 Occ=0.000000D+00 E= 6.763740D-01 MO Center= -2.5D-01, 4.4D-01, -5.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.431812 10 C s 39 13.738670 2 C s 97 -9.589460 4 C s 101 -7.901207 4 C s 14 -5.877294 1 F s 275 5.269268 10 C s 159 4.636176 6 F s 267 -4.447185 10 C s 43 4.383020 2 C s 304 -4.215371 11 F s Vector 160 Occ=0.000000D+00 E= 6.877850D-01 MO Center= -1.9D-01, 3.8D-01, -4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.576904 2 C s 275 15.859169 10 C s 101 15.676204 4 C s 358 15.240893 13 C s 184 10.303086 7 C s 362 -8.981378 13 C s 271 -8.807486 10 C s 97 -8.283128 4 C s 43 -7.357656 2 C s 72 -6.613231 3 F s Vector 161 Occ=0.000000D+00 E= 6.972952D-01 MO Center= 2.4D-01, -2.8D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.803603 7 C s 97 21.558954 4 C s 271 20.998786 10 C s 184 -11.516154 7 C s 362 -9.469187 13 C s 358 -8.600660 13 C s 304 -8.514254 11 F s 333 -7.905538 12 F s 101 -7.844178 4 C s 39 -6.733739 2 C s Vector 162 Occ=0.000000D+00 E= 7.119050D-01 MO Center= -1.8D-01, 1.2D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.397077 4 C s 358 -18.175150 13 C s 275 -12.344170 10 C s 43 -10.993466 2 C s 271 9.409341 10 C s 97 6.205553 4 C s 159 -5.748956 6 F s 420 5.528715 15 F s 103 4.791266 4 C py 354 4.297972 13 C s Vector 163 Occ=0.000000D+00 E= 7.296449D-01 MO Center= 2.4D-01, -1.2D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.658556 10 C s 97 15.212388 4 C s 271 -14.987255 10 C s 362 -9.376549 13 C s 39 -7.519035 2 C s 188 -7.177767 7 C s 333 5.939270 12 F s 184 4.334045 7 C s 217 -4.198169 8 F s 43 4.040937 2 C s Vector 164 Occ=0.000000D+00 E= 7.528941D-01 MO Center= 4.0D-01, -1.4D-01, 6.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.805335 7 C s 275 -20.571875 10 C s 101 -13.184985 4 C s 39 12.866503 2 C s 43 7.741227 2 C s 184 -7.601823 7 C s 271 -5.709241 10 C s 360 5.516020 13 C py 391 5.012676 14 F s 191 4.450631 7 C pz Vector 165 Occ=0.000000D+00 E= 7.680435D-01 MO Center= -2.3D-01, -1.6D-01, 9.8D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.347965 7 C s 39 -16.217632 2 C s 101 15.642215 4 C s 188 -12.603004 7 C s 275 12.299034 10 C s 358 -12.194657 13 C s 43 -7.923181 2 C s 180 -5.427842 7 C s 217 -5.412697 8 F s 362 -4.875608 13 C s Vector 166 Occ=0.000000D+00 E= 7.857344D-01 MO Center= -9.8D-01, 5.9D-01, -5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.503199 13 C s 275 -12.056092 10 C s 39 -11.471675 2 C s 188 11.047600 7 C s 271 -9.432416 10 C s 184 6.761211 7 C s 97 6.207582 4 C s 14 6.121010 1 F s 362 6.070293 13 C s 101 -5.953808 4 C s Vector 167 Occ=0.000000D+00 E= 7.992577D-01 MO Center= -2.5D-01, 1.6D-01, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.385525 4 C s 271 -22.800448 10 C s 39 -20.264470 2 C s 358 18.730764 13 C s 275 7.211794 10 C s 93 -5.692846 4 C s 267 4.969719 10 C s 99 4.904947 4 C py 185 4.285325 7 C px 333 4.058353 12 F s Vector 168 Occ=0.000000D+00 E= 8.092189D-01 MO Center= 5.7D-01, 1.1D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.669347 2 C s 271 5.881343 10 C s 275 5.597421 10 C s 362 -4.611801 13 C s 14 -4.282231 1 F s 35 -3.904100 2 C s 186 -3.848033 7 C py 449 3.323050 16 F s 359 2.863359 13 C px 40 2.752727 2 C px Vector 169 Occ=0.000000D+00 E= 8.242842D-01 MO Center= -1.1D-01, -4.5D-01, 2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.393212 7 C s 271 -15.150929 10 C s 97 -11.026884 4 C s 101 -9.526914 4 C s 43 8.616917 2 C s 180 -5.691089 7 C s 187 5.458845 7 C pz 449 4.775332 16 F s 159 4.662149 6 F s 359 4.572196 13 C px Vector 170 Occ=0.000000D+00 E= 8.879963D-01 MO Center= -3.1D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.957689 4 C s 275 -6.204955 10 C s 188 -4.277208 7 C s 130 -3.712968 5 F s 185 -3.695984 7 C px 189 3.354648 7 C px 102 3.023681 4 C px 333 2.969838 12 F s 100 2.877548 4 C pz 273 -2.773762 10 C py Vector 171 Occ=0.000000D+00 E= 9.144214D-01 MO Center= -2.9D-01, 1.3D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.578156 10 C s 97 -10.964476 4 C s 186 -7.678018 7 C py 358 -5.946649 13 C s 100 -5.753869 4 C pz 39 5.697291 2 C s 246 4.905451 9 F s 273 4.697582 10 C py 130 4.460292 5 F s 217 -4.139775 8 F s Vector 172 Occ=0.000000D+00 E= 9.721713D-01 MO Center= -6.7D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.106341 2 C s 271 7.400677 10 C s 40 4.741681 2 C px 275 4.744119 10 C s 101 3.898206 4 C s 333 -3.657348 12 F s 98 -3.505306 4 C px 362 -3.437001 13 C s 273 3.114897 10 C py 184 -2.941274 7 C s Vector 173 Occ=0.000000D+00 E= 9.822614D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.839874 10 C s 188 6.474844 7 C s 358 -5.919735 13 C s 271 4.538596 10 C s 362 4.203036 13 C s 100 -3.103261 4 C pz 304 -3.025921 11 F s 187 2.751396 7 C pz 360 2.256465 13 C py 101 -2.230472 4 C s Vector 174 Occ=0.000000D+00 E= 9.969242D-01 MO Center= -7.6D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.543323 10 C s 362 -4.662800 13 C s 101 4.476913 4 C s 188 -4.228351 7 C s 100 3.861147 4 C pz 159 3.669963 6 F s 186 -3.536242 7 C py 97 2.601031 4 C s 99 2.173826 4 C py 420 2.181065 15 F s Vector 175 Occ=0.000000D+00 E= 1.026018D+00 MO Center= -1.5D-01, -3.6D-02, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.901531 4 C s 39 8.832195 2 C s 358 -8.274800 13 C s 362 -6.009441 13 C s 275 5.212180 10 C s 271 5.181467 10 C s 188 4.442645 7 C s 184 3.988400 7 C s 272 -3.884331 10 C px 99 -3.851683 4 C py Vector 176 Occ=0.000000D+00 E= 1.028746D+00 MO Center= -1.3D-01, 1.9D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.015243 7 C s 101 -6.227008 4 C s 184 6.096177 7 C s 272 5.298391 10 C px 362 -4.167026 13 C s 185 -3.788187 7 C px 189 -3.214358 7 C px 304 -2.916175 11 F s 42 2.580751 2 C pz 98 -2.588279 4 C px Vector 177 Occ=0.000000D+00 E= 1.059550D+00 MO Center= 3.1D-02, -1.6D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.250786 2 C s 101 -6.287692 4 C s 185 -4.641715 7 C px 360 3.997350 13 C py 186 -3.708305 7 C py 97 -3.568889 4 C s 246 3.478561 9 F s 274 -3.368721 10 C pz 420 -3.368497 15 F s 98 -2.919611 4 C px Vector 178 Occ=0.000000D+00 E= 1.078737D+00 MO Center= -7.9D-01, 3.7D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.876269 4 C s 188 -11.203629 7 C s 184 -6.998843 7 C s 97 5.128083 4 C s 100 4.510597 4 C pz 43 -4.426898 2 C s 39 -4.040220 2 C s 273 3.934542 10 C py 42 -3.293655 2 C pz 362 3.191649 13 C s Vector 179 Occ=0.000000D+00 E= 1.110627D+00 MO Center= -5.4D-01, 1.1D-01, -7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.873809 7 C s 271 -7.916736 10 C s 275 -6.371050 10 C s 188 4.820054 7 C s 358 4.683419 13 C s 359 -3.808948 13 C px 449 -3.754506 16 F s 272 3.656603 10 C px 97 -3.256921 4 C s 100 3.254112 4 C pz Vector 180 Occ=0.000000D+00 E= 1.135319D+00 MO Center= 3.3D-02, 6.9D-02, 5.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.973346 4 C s 275 -8.941974 10 C s 97 8.298376 4 C s 271 -6.878011 10 C s 43 -5.682821 2 C s 39 -5.401809 2 C s 186 -4.650600 7 C py 99 4.174108 4 C py 217 -3.514528 8 F s 41 3.276966 2 C py Vector 181 Occ=0.000000D+00 E= 1.147232D+00 MO Center= -5.3D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.104919 7 C pz 275 -3.408143 10 C s 42 -3.278244 2 C pz 246 2.841244 9 F s 72 -2.768800 3 F s 360 -2.753240 13 C py 362 2.469432 13 C s 43 2.276502 2 C s 449 2.215947 16 F s 39 2.183032 2 C s Vector 182 Occ=0.000000D+00 E= 1.178325D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.732348 7 C s 271 -8.580090 10 C s 358 5.032369 13 C s 184 3.619280 7 C s 272 3.504318 10 C px 14 3.442727 1 F s 361 -3.318909 13 C pz 275 -3.180123 10 C s 42 -2.568070 2 C pz 101 -2.542001 4 C s Vector 183 Occ=0.000000D+00 E= 1.190147D+00 MO Center= -5.1D-01, 3.0D-01, -1.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.863157 4 C s 271 9.432708 10 C s 188 -8.886790 7 C s 184 -6.974220 7 C s 358 -5.453097 13 C s 361 4.191026 13 C pz 43 -4.043010 2 C s 42 -3.831565 2 C pz 275 3.439211 10 C s 97 3.352335 4 C s Vector 184 Occ=0.000000D+00 E= 1.205287D+00 MO Center= -3.3D-01, 1.3D-01, -3.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.333776 7 C s 271 -5.783134 10 C s 188 4.366893 7 C s 97 -4.107852 4 C s 39 3.700671 2 C s 358 3.459795 13 C s 41 -3.131837 2 C py 187 3.078957 7 C pz 43 -2.073233 2 C s 362 -2.074078 13 C s Vector 185 Occ=0.000000D+00 E= 1.218153D+00 MO Center= -6.1D-01, 3.6D-01, -2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.581948 2 C py 271 -4.873527 10 C s 39 -4.514676 2 C s 98 -4.135373 4 C px 184 3.316893 7 C s 99 2.564721 4 C py 10 -2.396391 1 F s 186 2.284046 7 C py 359 2.271256 13 C px 275 2.028711 10 C s Vector 186 Occ=0.000000D+00 E= 1.244280D+00 MO Center= -5.8D-02, -1.3D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.699008 13 C s 271 -6.082107 10 C s 39 5.788098 2 C s 361 -5.162780 13 C pz 274 -4.296853 10 C pz 184 3.960375 7 C s 43 3.849830 2 C s 99 -2.970070 4 C py 101 -2.936711 4 C s 372 -2.592089 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256204D+00 MO Center= 2.8D-01, 9.2D-02, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.907342 13 C s 39 3.101970 2 C s 98 3.110456 4 C px 449 -2.827990 16 F s 101 -2.356935 4 C s 275 2.176064 10 C s 359 -2.092541 13 C px 180 -2.055951 7 C s 271 -2.046118 10 C s 185 1.988233 7 C px Vector 188 Occ=0.000000D+00 E= 1.259948D+00 MO Center= -2.3D-02, 8.9D-02, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.590530 4 C s 188 4.557233 7 C s 184 -3.682220 7 C s 39 -3.074442 2 C s 14 3.056649 1 F s 101 -3.061376 4 C s 333 -2.921686 12 F s 273 2.827185 10 C py 391 2.475230 14 F s 42 -2.295697 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265063D+00 MO Center= 1.7D-01, 2.3D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.377413 7 C s 271 -12.868728 10 C s 97 -9.008174 4 C s 101 5.202961 4 C s 267 4.722132 10 C s 180 -3.950601 7 C s 288 3.603020 10 C dyy 43 -3.273947 2 C s 285 3.160007 10 C dxx 290 3.114025 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286317D+00 MO Center= -1.1D-01, -1.6D-01, -5.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.574189 7 C s 14 -3.171356 1 F s 43 -3.052486 2 C s 97 -2.923931 4 C s 39 2.744568 2 C s 188 2.590663 7 C s 242 2.275862 9 F s 159 2.233265 6 F s 304 2.227546 11 F s 72 2.110957 3 F s Vector 191 Occ=0.000000D+00 E= 1.294989D+00 MO Center= 4.7D-02, -8.8D-02, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.521009 10 C s 101 4.323237 4 C s 97 -4.092231 4 C s 188 -3.410055 7 C s 362 -3.172816 13 C s 72 -2.703773 3 F s 272 -2.316104 10 C px 159 -2.213769 6 F s 304 2.164190 11 F s 100 -2.143798 4 C pz Vector 192 Occ=0.000000D+00 E= 1.299598D+00 MO Center= 6.4D-01, 1.1D-01, 6.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.961531 10 C s 43 -6.125657 2 C s 101 5.853834 4 C s 362 -5.427769 13 C s 420 3.173790 15 F s 184 -2.461122 7 C s 97 -2.446306 4 C s 188 -2.397371 7 C s 186 -2.334446 7 C py 103 2.277308 4 C py Vector 193 Occ=0.000000D+00 E= 1.310624D+00 MO Center= 1.6D-01, -2.9D-01, 3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.885933 10 C s 101 2.598779 4 C s 391 2.548840 14 F s 97 2.527547 4 C s 184 -2.461590 7 C s 72 2.159262 3 F s 449 -2.141109 16 F s 98 -1.965490 4 C px 43 -1.876529 2 C s 185 -1.842687 7 C px Vector 194 Occ=0.000000D+00 E= 1.315272D+00 MO Center= 2.6D-01, -6.6D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.275072 10 C s 362 -7.972381 13 C s 43 -4.167604 2 C s 358 3.925544 13 C s 101 3.221517 4 C s 246 -2.937665 9 F s 184 -2.784913 7 C s 271 -2.771597 10 C s 185 2.258976 7 C px 203 2.269086 7 C dzz Vector 195 Occ=0.000000D+00 E= 1.320230D+00 MO Center= -2.4D-01, 4.6D-01, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.760310 10 C s 188 -4.769778 7 C s 358 -4.066424 13 C s 97 -3.825390 4 C s 329 -3.499710 12 F s 43 3.426647 2 C s 362 3.333233 13 C s 101 -2.557133 4 C s 274 2.529328 10 C pz 184 2.334258 7 C s Vector 196 Occ=0.000000D+00 E= 1.323759D+00 MO Center= -1.9D-01, -1.8D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.039715 7 C s 184 -4.001022 7 C s 98 3.896410 4 C px 185 3.595825 7 C px 217 -3.023728 8 F s 39 2.386519 2 C s 68 2.207080 3 F s 271 -2.050055 10 C s 362 -1.971581 13 C s 420 -1.944570 15 F s Vector 197 Occ=0.000000D+00 E= 1.333116D+00 MO Center= 2.0D-01, 1.3D-01, 2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.089877 2 C s 101 -8.737583 4 C s 188 -4.445226 7 C s 39 -4.410615 2 C s 184 4.180436 7 C s 159 2.890176 6 F s 275 2.884297 10 C s 97 -2.722368 4 C s 103 -2.402762 4 C py 271 -2.413701 10 C s Vector 198 Occ=0.000000D+00 E= 1.341476D+00 MO Center= 3.4D-02, 3.3D-02, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.730618 4 C s 184 -9.469073 7 C s 97 9.017246 4 C s 358 5.684063 13 C s 188 5.173431 7 C s 43 4.308193 2 C s 93 -2.698099 4 C s 98 2.468451 4 C px 449 -2.431119 16 F s 39 -2.375176 2 C s Vector 199 Occ=0.000000D+00 E= 1.343982D+00 MO Center= -6.4D-02, 4.9D-02, 3.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.925043 13 C s 188 -7.171323 7 C s 101 6.617433 4 C s 97 6.369252 4 C s 39 -5.655914 2 C s 43 -5.132397 2 C s 271 -4.880787 10 C s 275 -3.696039 10 C s 278 -3.653479 10 C pz 449 -3.442660 16 F s Vector 200 Occ=0.000000D+00 E= 1.350368D+00 MO Center= -5.9D-01, -4.6D-02, -4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.386150 10 C s 275 -6.307614 10 C s 101 5.670248 4 C s 97 -3.530789 4 C s 43 -2.646211 2 C s 267 -2.401595 10 C s 188 2.187480 7 C s 242 2.114792 9 F s 184 -2.026179 7 C s 159 -1.985785 6 F s Vector 201 Occ=0.000000D+00 E= 1.355719D+00 MO Center= 1.5D-01, 7.1D-02, 8.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.649963 7 C s 184 -7.690756 7 C s 275 -6.167419 10 C s 271 5.367270 10 C s 97 3.595184 4 C s 362 -3.393541 13 C s 274 -3.347033 10 C pz 278 2.910548 10 C pz 187 -2.854016 7 C pz 43 -2.827218 2 C s Vector 202 Occ=0.000000D+00 E= 1.359939D+00 MO Center= -1.2D-01, -4.2D-01, 7.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.355928 7 C s 362 -5.539986 13 C s 39 4.050684 2 C s 101 -3.743986 4 C s 213 3.445562 8 F s 217 -3.328176 8 F s 43 2.899640 2 C s 191 2.691442 7 C pz 271 2.699138 10 C s 391 2.249888 14 F s Vector 203 Occ=0.000000D+00 E= 1.364715D+00 MO Center= 6.8D-02, 1.2D-01, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.189401 2 C s 101 -10.936265 4 C s 362 -9.697948 13 C s 275 9.613820 10 C s 103 -4.606837 4 C py 278 3.337979 10 C pz 45 -2.817008 2 C py 391 2.738490 14 F s 188 -2.692539 7 C s 387 -2.695529 14 F s Vector 204 Occ=0.000000D+00 E= 1.372849D+00 MO Center= -9.9D-02, 1.2D-01, -9.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.745813 4 C s 275 11.455663 10 C s 188 -10.572192 7 C s 362 -7.534686 13 C s 43 -7.151104 2 C s 97 -4.759000 4 C s 184 3.963924 7 C s 271 -3.926157 10 C s 39 -2.769833 2 C s 126 -2.761666 5 F s Vector 205 Occ=0.000000D+00 E= 1.379443D+00 MO Center= 4.4D-01, -3.8D-02, 3.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.112120 10 C s 101 -10.449638 4 C s 189 -5.119525 7 C px 188 -4.305596 7 C s 271 -3.458948 10 C s 97 3.424490 4 C s 191 -3.434513 7 C pz 278 -3.039385 10 C pz 102 -2.847093 4 C px 276 -2.791657 10 C px Vector 206 Occ=0.000000D+00 E= 1.384284D+00 MO Center= 4.5D-01, -2.4D-01, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.381745 10 C s 362 -5.690990 13 C s 43 5.631739 2 C s 188 -5.484605 7 C s 358 -3.777245 13 C s 300 3.326752 11 F s 101 -2.783274 4 C s 387 2.321789 14 F s 272 -2.215743 10 C px 42 2.012765 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387526D+00 MO Center= 6.2D-02, 2.9D-01, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.538053 4 C s 188 -4.950601 7 C s 362 -4.251399 13 C s 184 4.083317 7 C s 358 3.470691 13 C s 97 2.712897 4 C s 43 -2.687563 2 C s 189 2.573546 7 C px 126 2.210020 5 F s 242 -2.216871 9 F s Vector 208 Occ=0.000000D+00 E= 1.391867D+00 MO Center= -3.8D-02, 3.9D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.052551 7 C s 275 -15.448298 10 C s 101 -8.243597 4 C s 362 6.472474 13 C s 39 -5.409145 2 C s 97 4.031219 4 C s 102 -3.800046 4 C px 43 -3.383133 2 C s 300 -3.161854 11 F s 277 2.227457 10 C py Vector 209 Occ=0.000000D+00 E= 1.395554D+00 MO Center= -4.7D-03, -2.3D-01, 9.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.553242 7 C s 101 -10.242906 4 C s 184 6.826682 7 C s 358 -6.565421 13 C s 275 -6.045606 10 C s 274 3.596758 10 C pz 102 -3.057862 4 C px 278 2.588738 10 C pz 271 2.562944 10 C s 445 2.502161 16 F s Vector 210 Occ=0.000000D+00 E= 1.409424D+00 MO Center= 2.3D-02, 2.6D-01, -4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.640650 4 C s 275 -15.722773 10 C s 189 5.810460 7 C px 362 5.647664 13 C s 271 5.227431 10 C s 43 -5.080235 2 C s 184 -5.052850 7 C s 358 -4.760667 13 C s 102 3.712453 4 C px 191 3.656207 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413631D+00 MO Center= -4.4D-01, 8.5D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.394425 10 C s 39 6.386549 2 C s 362 -6.095086 13 C s 101 -3.906112 4 C s 188 3.893122 7 C s 43 -3.531961 2 C s 416 -3.548208 15 F s 10 -3.180215 1 F s 14 3.093514 1 F s 97 -2.325271 4 C s Vector 212 Occ=0.000000D+00 E= 1.420725D+00 MO Center= 8.0D-01, -2.6D-01, 4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.795089 7 C s 275 -18.850381 10 C s 362 5.354663 13 C s 191 3.800586 7 C pz 101 -3.674679 4 C s 278 2.712233 10 C pz 276 2.586606 10 C px 277 2.574163 10 C py 97 -2.346806 4 C s 213 1.963352 8 F s Vector 213 Occ=0.000000D+00 E= 1.426820D+00 MO Center= -6.0D-02, -3.7D-01, 8.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.537141 13 C s 275 -5.855440 10 C s 271 5.128172 10 C s 43 -5.064641 2 C s 278 -4.917269 10 C pz 358 -4.758125 13 C s 97 -3.703330 4 C s 101 3.344543 4 C s 242 -2.854819 9 F s 103 2.776540 4 C py Vector 214 Occ=0.000000D+00 E= 1.429950D+00 MO Center= -3.7D-01, 5.5D-02, -9.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.564999 7 C s 275 -21.041005 10 C s 101 -18.370262 4 C s 102 -4.577922 4 C px 191 4.175579 7 C pz 246 -3.741105 9 F s 190 3.717541 7 C py 278 3.500179 10 C pz 276 3.080339 10 C px 43 2.858745 2 C s Vector 215 Occ=0.000000D+00 E= 1.436712D+00 MO Center= 3.5D-01, -2.4D-01, 1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.901559 7 C s 101 -16.136045 4 C s 358 -5.728385 13 C s 43 5.602796 2 C s 275 -5.578072 10 C s 97 5.421988 4 C s 271 -3.822770 10 C s 362 -3.258996 13 C s 361 -3.066468 13 C pz 416 2.351454 15 F s Vector 216 Occ=0.000000D+00 E= 1.442213D+00 MO Center= -5.7D-01, 1.9D-01, 2.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.663281 7 C s 43 -9.092759 2 C s 184 -5.808548 7 C s 39 -4.725235 2 C s 103 3.995270 4 C py 189 -3.550890 7 C px 360 -3.187554 13 C py 99 -3.039639 4 C py 102 -2.811983 4 C px 387 -2.592274 14 F s Vector 217 Occ=0.000000D+00 E= 1.459652D+00 MO Center= -1.2D-01, 1.7D-01, 8.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.130794 2 C s 101 -5.360534 4 C s 271 4.585505 10 C s 362 3.808311 13 C s 188 3.699642 7 C s 72 -2.982124 3 F s 387 2.740678 14 F s 97 -2.572225 4 C s 333 -2.502628 12 F s 304 -2.350828 11 F s Vector 218 Occ=0.000000D+00 E= 1.464978D+00 MO Center= 1.4D-01, 4.5D-01, -2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.975927 7 C s 362 -10.814489 13 C s 275 7.567997 10 C s 271 -6.476990 10 C s 43 -5.622455 2 C s 278 3.629224 10 C pz 97 -2.662718 4 C s 365 2.520030 13 C pz 449 2.236172 16 F s 333 -1.993710 12 F s Vector 219 Occ=0.000000D+00 E= 1.466305D+00 MO Center= 6.2D-02, -8.8D-02, 3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.735724 4 C s 188 -7.683980 7 C s 39 -5.651556 2 C s 97 4.604278 4 C s 43 -4.413564 2 C s 271 -3.891889 10 C s 189 3.736288 7 C px 126 3.643790 5 F s 130 -3.654491 5 F s 362 -3.512731 13 C s Vector 220 Occ=0.000000D+00 E= 1.481984D+00 MO Center= -3.5D-01, 3.4D-01, 5.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.175543 10 C s 362 -7.578430 13 C s 101 7.307240 4 C s 184 -6.807426 7 C s 358 4.480778 13 C s 130 -4.344350 5 F s 97 3.996910 4 C s 333 -3.559518 12 F s 159 -3.490395 6 F s 329 3.175709 12 F s Vector 221 Occ=0.000000D+00 E= 1.486384D+00 MO Center= -5.3D-03, -2.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.125269 4 C s 271 -4.241600 10 C s 358 3.960604 13 C s 246 -3.182276 9 F s 362 -3.134597 13 C s 387 -3.068617 14 F s 275 -3.018235 10 C s 188 2.820876 7 C s 274 -2.727937 10 C pz 189 2.661815 7 C px Vector 222 Occ=0.000000D+00 E= 1.496446D+00 MO Center= -5.0D-01, 1.1D-01, -2.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -7.580268 10 C s 43 7.314812 2 C s 39 4.932460 2 C s 97 4.616141 4 C s 271 -3.703884 10 C s 362 3.578779 13 C s 68 3.172000 3 F s 72 -3.097026 3 F s 467 -2.822144 17 H s 188 -2.780481 7 C s Vector 223 Occ=0.000000D+00 E= 1.501453D+00 MO Center= 1.0D-01, 2.1D-02, -2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.976710 10 C s 101 -14.407353 4 C s 362 -10.809896 13 C s 39 7.919796 2 C s 43 5.753553 2 C s 304 -5.142060 11 F s 185 5.042346 7 C px 276 -4.514811 10 C px 333 -4.067197 12 F s 97 3.500128 4 C s Vector 224 Occ=0.000000D+00 E= 1.509953D+00 MO Center= 3.2D-01, -2.0D-01, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.920174 13 C s 275 -7.072505 10 C s 188 6.325228 7 C s 391 -4.221765 14 F s 354 -3.712103 13 C s 420 -3.728365 15 F s 359 3.542328 13 C px 184 3.468789 7 C s 39 3.394453 2 C s 372 -3.113244 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516537D+00 MO Center= -7.0D-01, -2.0D-01, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.775974 4 C s 43 -10.770295 2 C s 358 7.931408 13 C s 39 6.295653 2 C s 362 -4.547674 13 C s 130 -4.179130 5 F s 217 -3.970989 8 F s 72 -3.229266 3 F s 103 3.063081 4 C py 449 -3.036731 16 F s Vector 226 Occ=0.000000D+00 E= 1.539161D+00 MO Center= 2.0D-01, -9.7D-02, 2.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.693336 10 C s 101 -8.882318 4 C s 362 -7.453180 13 C s 271 7.063143 10 C s 97 -5.011100 4 C s 188 -4.034418 7 C s 189 -3.771933 7 C px 391 -3.444695 14 F s 185 -3.208088 7 C px 358 3.108543 13 C s Vector 227 Occ=0.000000D+00 E= 1.542394D+00 MO Center= -1.6D-01, 2.7D-01, -6.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.239546 4 C s 275 17.729341 10 C s 188 -15.968844 7 C s 43 -14.915478 2 C s 362 -10.051303 13 C s 184 6.797328 7 C s 97 -6.605929 4 C s 358 -6.352258 13 C s 333 -5.707176 12 F s 130 -5.552561 5 F s Vector 228 Occ=0.000000D+00 E= 1.545765D+00 MO Center= -3.2D-01, 1.4D-01, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.147276 10 C s 188 -10.597386 7 C s 358 9.313763 13 C s 271 -8.444915 10 C s 39 -6.678628 2 C s 184 5.827915 7 C s 362 -5.643169 13 C s 97 4.617084 4 C s 273 3.081799 10 C py 191 -3.017259 7 C pz Vector 229 Occ=0.000000D+00 E= 1.557985D+00 MO Center= 4.0D-01, -5.4D-02, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.747980 7 C s 362 -5.881784 13 C s 271 -4.719068 10 C s 184 -4.472768 7 C s 275 4.152557 10 C s 43 -3.974291 2 C s 97 -3.523747 4 C s 217 -2.608331 8 F s 290 2.472211 10 C dzz 40 2.238203 2 C px Vector 230 Occ=0.000000D+00 E= 1.582129D+00 MO Center= -6.3D-01, 3.5D-01, -3.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.680267 2 C s 101 -12.015889 4 C s 43 9.935863 2 C s 358 -6.440202 13 C s 97 4.887453 4 C s 35 -4.323684 2 C s 271 -3.578066 10 C s 14 -3.536369 1 F s 58 -3.549379 2 C dzz 449 3.473991 16 F s Vector 231 Occ=0.000000D+00 E= 1.582417D+00 MO Center= -2.6D-01, -2.4D-01, -2.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.998219 4 C s 358 -9.276507 13 C s 43 -9.219372 2 C s 271 -6.348302 10 C s 275 -5.391579 10 C s 97 5.160094 4 C s 188 -4.288029 7 C s 184 3.916177 7 C s 333 3.788468 12 F s 103 3.435213 4 C py Vector 232 Occ=0.000000D+00 E= 1.590619D+00 MO Center= 5.2D-01, -2.9D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.357430 7 C s 101 -10.519031 4 C s 362 -9.750775 13 C s 275 8.151309 10 C s 184 6.218104 7 C s 217 -6.177921 8 F s 246 -5.676187 9 F s 333 -5.598283 12 F s 271 5.515957 10 C s 358 4.641849 13 C s Vector 233 Occ=0.000000D+00 E= 1.609010D+00 MO Center= 2.9D-02, -1.6D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.547293 10 C s 97 -9.443816 4 C s 43 -5.619830 2 C s 184 -5.412791 7 C s 358 4.993805 13 C s 275 -4.339015 10 C s 333 -3.728094 12 F s 188 3.653396 7 C s 101 3.568237 4 C s 362 3.544647 13 C s Vector 234 Occ=0.000000D+00 E= 1.616485D+00 MO Center= -2.4D-01, 8.4D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.674074 4 C s 271 -13.631839 10 C s 275 -11.573941 10 C s 358 -10.280008 13 C s 101 8.953265 4 C s 188 4.581599 7 C s 43 -4.496473 2 C s 333 4.411758 12 F s 130 -4.120734 5 F s 93 -4.091378 4 C s Vector 235 Occ=0.000000D+00 E= 1.623658D+00 MO Center= 9.0D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.794648 7 C s 101 10.391692 4 C s 39 -8.385586 2 C s 180 -7.630949 7 C s 43 -7.383137 2 C s 198 -5.979987 7 C dxx 246 -5.962107 9 F s 358 -5.783490 13 C s 97 -5.698051 4 C s 275 5.606173 10 C s Vector 236 Occ=0.000000D+00 E= 1.646198D+00 MO Center= 4.7D-01, 9.1D-02, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.465829 13 C s 271 -11.844711 10 C s 97 11.522793 4 C s 101 8.596002 4 C s 43 -6.616143 2 C s 275 -5.941923 10 C s 39 5.802037 2 C s 354 -4.849300 13 C s 362 4.492217 13 C s 130 -3.944214 5 F s Vector 237 Occ=0.000000D+00 E= 1.664010D+00 MO Center= 4.7D-01, 9.0D-02, 6.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.122769 7 C s 188 14.153963 7 C s 101 -10.865407 4 C s 358 -7.725528 13 C s 275 -7.325591 10 C s 97 -6.453552 4 C s 180 -5.056205 7 C s 43 4.684380 2 C s 39 -4.498406 2 C s 203 -4.112068 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.666634D+00 MO Center= -2.1D-02, -3.3D-01, -4.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.898158 7 C s 275 -9.415050 10 C s 358 -8.694155 13 C s 39 -6.854921 2 C s 271 -6.802434 10 C s 188 6.750370 7 C s 97 -5.869069 4 C s 362 5.302501 13 C s 180 -4.070535 7 C s 201 -3.824012 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694771D+00 MO Center= 1.0D-02, -1.4D-01, 8.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.529152 10 C s 97 21.080294 4 C s 358 -19.775300 13 C s 39 -10.664578 2 C s 101 9.146650 4 C s 267 -6.540436 10 C s 275 6.538882 10 C s 159 -5.430427 6 F s 43 -5.321473 2 C s 93 -5.175324 4 C s Vector 240 Occ=0.000000D+00 E= 1.709710D+00 MO Center= -2.0D-01, 2.8D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.457104 2 C s 97 -11.470892 4 C s 358 -11.430211 13 C s 43 5.658438 2 C s 184 -5.662157 7 C s 271 5.136805 10 C s 35 -4.855621 2 C s 272 -4.812235 10 C px 40 4.762889 2 C px 186 -4.702651 7 C py Vector 241 Occ=0.000000D+00 E= 1.750132D+00 MO Center= -1.6D-01, 4.3D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.722181 4 C s 39 19.187148 2 C s 271 13.440114 10 C s 101 8.845781 4 C s 358 -8.138551 13 C s 275 -7.792129 10 C s 35 -6.073026 2 C s 93 5.155664 4 C s 53 -4.576390 2 C dxx 329 -3.767180 12 F s Vector 242 Occ=0.000000D+00 E= 1.772238D+00 MO Center= 5.6D-02, -1.8D-01, -7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.808894 7 C s 271 -14.830769 10 C s 358 11.503718 13 C s 188 -10.436267 7 C s 97 -10.118933 4 C s 180 -5.569543 7 C s 275 5.534689 10 C s 198 -3.924736 7 C dxx 267 3.928659 10 C s 203 -3.668455 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.794218D+00 MO Center= -1.5D-01, -6.3D-03, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.886441 10 C s 242 3.340658 9 F s 275 3.306104 10 C s 304 -2.918648 11 F s 126 -2.832563 5 F s 100 2.778574 4 C pz 213 -2.747578 8 F s 387 -2.755807 14 F s 186 -2.322842 7 C py 329 2.257163 12 F s Vector 244 Occ=0.000000D+00 E= 1.830677D+00 MO Center= -2.9D-01, 3.0D-01, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.310157 2 C s 271 7.094935 10 C s 97 5.583843 4 C s 184 4.354054 7 C s 445 -3.122756 16 F s 242 -2.934395 9 F s 10 -2.706154 1 F s 187 -2.631553 7 C pz 126 -2.534535 5 F s 213 -2.338080 8 F s Vector 245 Occ=0.000000D+00 E= 1.958234D+00 MO Center= 1.6D-02, -1.8D-01, 3.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.949885 7 C s 275 -4.655940 10 C s 97 -4.073895 4 C s 39 3.034881 2 C s 101 -2.975189 4 C s 358 -2.332967 13 C s 449 1.447886 16 F s 271 1.093699 10 C s 276 1.070014 10 C px 445 -0.956749 16 F s Vector 246 Occ=0.000000D+00 E= 1.975424D+00 MO Center= 6.1D-01, -5.2D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.554406 4 C s 39 -4.184435 2 C s 184 -3.261260 7 C s 275 2.326202 10 C s 271 1.853366 10 C s 362 -1.843549 13 C s 188 1.568480 7 C s 43 -1.357350 2 C s 185 1.315215 7 C px 93 -1.143662 4 C s Vector 247 Occ=0.000000D+00 E= 1.991555D+00 MO Center= 2.8D-01, 1.4D-02, -3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.940182 2 C s 97 -3.242854 4 C s 188 -2.179790 7 C s 43 1.958629 2 C s 358 1.844892 13 C s 189 1.464914 7 C px 40 1.377533 2 C px 35 -1.209067 2 C s 246 1.128162 9 F s 14 -1.056771 1 F s Vector 248 Occ=0.000000D+00 E= 2.002207D+00 MO Center= 2.3D-02, 5.0D-02, 3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.265724 2 C s 188 -2.663239 7 C s 184 -2.289537 7 C s 271 2.091721 10 C s 358 -2.069612 13 C s 97 -1.699195 4 C s 14 -1.591390 1 F s 100 1.502934 4 C pz 273 -1.495917 10 C py 101 1.436692 4 C s Vector 249 Occ=0.000000D+00 E= 2.010379D+00 MO Center= 3.5D-02, -7.5D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.127122 10 C s 101 3.622535 4 C s 188 -3.433600 7 C s 97 -2.729352 4 C s 43 -2.071493 2 C s 39 1.556189 2 C s 126 1.439438 5 F s 100 -1.188704 4 C pz 362 -1.066911 13 C s 445 1.035864 16 F s Vector 250 Occ=0.000000D+00 E= 2.029097D+00 MO Center= -3.9D-01, -8.6D-02, -6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.563628 4 C s 39 -4.010634 2 C s 187 -2.288236 7 C pz 188 -2.240562 7 C s 101 1.372354 4 C s 274 -1.359620 10 C pz 272 -1.339247 10 C px 93 -1.328788 4 C s 184 -1.301645 7 C s 242 -1.154015 9 F s Vector 251 Occ=0.000000D+00 E= 2.037250D+00 MO Center= 5.8D-01, -1.0D-01, 9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.438026 4 C s 39 -2.972675 2 C s 184 -2.851568 7 C s 188 -2.580081 7 C s 358 -2.512037 13 C s 43 -2.455073 2 C s 97 2.424905 4 C s 360 1.730526 13 C py 391 1.531975 14 F s 449 -1.518433 16 F s Vector 252 Occ=0.000000D+00 E= 2.044022D+00 MO Center= 8.3D-01, -2.5D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.756584 2 C s 184 -2.450408 7 C s 275 -2.205645 10 C s 362 2.176534 13 C s 272 2.039897 10 C px 300 -1.962005 11 F s 329 -1.920003 12 F s 97 1.734367 4 C s 359 -1.691030 13 C px 358 1.597821 13 C s Vector 253 Occ=0.000000D+00 E= 2.053995D+00 MO Center= -1.3D-02, 7.1D-02, -2.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.942601 7 C s 362 -4.177483 13 C s 275 3.058456 10 C s 43 -2.959235 2 C s 39 2.672911 2 C s 184 2.091576 7 C s 333 -1.817612 12 F s 358 1.800583 13 C s 271 1.764090 10 C s 217 -1.660972 8 F s Vector 254 Occ=0.000000D+00 E= 2.064612D+00 MO Center= 9.2D-02, -2.2D-01, -5.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.450482 10 C s 97 4.289309 4 C s 101 3.360483 4 C s 271 -2.919554 10 C s 188 2.254174 7 C s 358 1.887413 13 C s 43 -1.806801 2 C s 39 -1.698979 2 C s 191 1.421181 7 C pz 93 -1.307669 4 C s Vector 255 Occ=0.000000D+00 E= 2.073081D+00 MO Center= -2.9D-01, -3.2D-01, -5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.649544 13 C s 101 4.154894 4 C s 362 -3.856055 13 C s 39 3.411062 2 C s 97 -2.819940 4 C s 274 -2.550563 10 C pz 184 -2.369140 7 C s 271 -1.602727 10 C s 275 1.589651 10 C s 189 1.445651 7 C px Vector 256 Occ=0.000000D+00 E= 2.086318D+00 MO Center= 1.6D-01, 4.9D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.210512 2 C s 188 -4.170607 7 C s 97 -3.005433 4 C s 101 -2.780316 4 C s 184 -2.649424 7 C s 271 2.483377 10 C s 14 -2.405329 1 F s 358 -2.150765 13 C s 217 1.527000 8 F s 39 1.496522 2 C s Vector 257 Occ=0.000000D+00 E= 2.090390D+00 MO Center= 4.3D-01, -4.2D-01, 5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.858540 2 C s 188 -5.507895 7 C s 358 4.089493 13 C s 184 -4.035530 7 C s 101 3.080697 4 C s 97 2.391565 4 C s 35 -1.857873 2 C s 362 1.603152 13 C s 53 -1.365656 2 C dxx 275 1.325741 10 C s Vector 258 Occ=0.000000D+00 E= 2.101476D+00 MO Center= 2.6D-01, 1.4D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.652480 10 C s 97 4.081321 4 C s 358 2.356814 13 C s 101 -2.190781 4 C s 271 -2.064784 10 C s 189 -2.034599 7 C px 213 -1.842837 8 F s 362 -1.842971 13 C s 185 1.659373 7 C px 304 -1.480257 11 F s Vector 259 Occ=0.000000D+00 E= 2.113061D+00 MO Center= -4.0D-01, -9.2D-02, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.120663 7 C s 101 -6.897421 4 C s 271 -5.873936 10 C s 184 -3.791850 7 C s 39 3.521759 2 C s 275 -3.364885 10 C s 99 -2.242781 4 C py 98 1.870409 4 C px 102 -1.873300 4 C px 213 1.597717 8 F s Vector 260 Occ=0.000000D+00 E= 2.116207D+00 MO Center= 9.5D-02, -1.7D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.463782 2 C s 97 4.309889 4 C s 184 -3.421508 7 C s 271 -3.092608 10 C s 188 -2.551111 7 C s 101 1.768602 4 C s 130 -1.686663 5 F s 35 -1.577844 2 C s 185 1.321583 7 C px 53 -1.150411 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135398D+00 MO Center= -6.1D-01, -5.0D-03, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.471083 4 C s 275 3.638447 10 C s 184 -2.973460 7 C s 271 2.391992 10 C s 188 -1.966226 7 C s 93 -1.807723 4 C s 100 1.518899 4 C pz 358 -1.471593 13 C s 126 -1.457108 5 F s 300 -1.405243 11 F s Vector 262 Occ=0.000000D+00 E= 2.147315D+00 MO Center= 3.9D-01, 3.0D-01, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.639794 13 C s 184 -7.004100 7 C s 274 -2.693549 10 C pz 275 -2.627554 10 C s 354 -2.517826 13 C s 362 2.507434 13 C s 185 -2.347169 7 C px 97 -2.119140 4 C s 39 -1.982148 2 C s 217 1.881561 8 F s Vector 263 Occ=0.000000D+00 E= 2.181325D+00 MO Center= -6.3D-01, 3.4D-01, -6.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.879313 7 C s 271 -5.828729 10 C s 97 -3.800768 4 C s 358 3.790806 13 C s 188 3.293541 7 C s 246 -1.712314 9 F s 329 1.667057 12 F s 98 -1.556259 4 C px 361 -1.521446 13 C pz 274 -1.319083 10 C pz Vector 264 Occ=0.000000D+00 E= 2.203035D+00 MO Center= 3.7D-01, 3.8D-02, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.302290 10 C s 97 -5.255687 4 C s 39 5.053674 2 C s 333 -3.054802 12 F s 186 -2.997248 7 C py 267 -2.748986 10 C s 273 2.395270 10 C py 275 2.182834 10 C s 358 -2.148284 13 C s 329 -1.953727 12 F s Vector 265 Occ=0.000000D+00 E= 2.220857D+00 MO Center= -6.6D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.264896 4 C s 39 -4.629350 2 C s 188 4.140529 7 C s 362 -3.146597 13 C s 43 -2.988550 2 C s 101 2.850696 4 C s 93 -2.115082 4 C s 130 -1.874747 5 F s 217 -1.860619 8 F s 35 1.750729 2 C s Vector 266 Occ=0.000000D+00 E= 2.236840D+00 MO Center= -2.8D-01, 5.7D-01, -2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.922851 10 C s 184 -4.169330 7 C s 39 -3.451589 2 C s 101 2.323431 4 C s 275 2.257955 10 C s 304 -2.248425 11 F s 188 -1.631119 7 C s 42 -1.587076 2 C pz 97 1.571331 4 C s 267 -1.481422 10 C s Vector 267 Occ=0.000000D+00 E= 2.280641D+00 MO Center= 3.8D-02, -3.7D-01, 7.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.087618 7 C s 358 -7.170236 13 C s 101 4.551609 4 C s 97 -3.565962 4 C s 180 -3.283736 7 C s 213 -2.525907 8 F s 217 -2.338245 8 F s 186 -2.129137 7 C py 198 -2.114659 7 C dxx 203 -2.079137 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291615D+00 MO Center= 1.4D-01, -2.9D-01, 3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.795932 10 C s 184 -9.124636 7 C s 275 -4.352739 10 C s 187 -3.493154 7 C pz 188 3.289387 7 C s 358 -3.291326 13 C s 267 -2.870142 10 C s 43 -2.816804 2 C s 97 -2.351547 4 C s 272 -2.294238 10 C px Vector 269 Occ=0.000000D+00 E= 2.318058D+00 MO Center= 2.4D-01, 6.6D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.350278 10 C s 275 4.452997 10 C s 184 3.980638 7 C s 358 3.400653 13 C s 242 -2.836421 9 F s 39 -2.611590 2 C s 187 -2.037631 7 C pz 362 -2.020944 13 C s 246 -1.953574 9 F s 97 1.817627 4 C s Vector 270 Occ=0.000000D+00 E= 2.328981D+00 MO Center= -1.8D-01, 3.7D-03, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.494315 13 C s 184 4.271041 7 C s 39 -3.546345 2 C s 272 2.743105 10 C px 100 2.529408 4 C pz 304 -2.205728 11 F s 273 -1.700062 10 C py 159 1.687422 6 F s 300 -1.677594 11 F s 186 1.571327 7 C py Vector 271 Occ=0.000000D+00 E= 2.339386D+00 MO Center= 4.3D-02, 2.4D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.796559 4 C s 184 -12.341791 7 C s 188 7.289432 7 C s 275 -4.959006 10 C s 101 -4.082397 4 C s 93 -3.226909 4 C s 180 2.955350 7 C s 271 2.498456 10 C s 186 -2.103137 7 C py 39 2.083875 2 C s Vector 272 Occ=0.000000D+00 E= 2.387989D+00 MO Center= 1.5D-01, -4.2D-01, 5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.902789 10 C s 184 4.651313 7 C s 97 -3.369241 4 C s 101 -2.730979 4 C s 358 -2.601940 13 C s 100 -2.184547 4 C pz 267 -2.183616 10 C s 43 1.865248 2 C s 359 1.835790 13 C px 188 1.714559 7 C s Vector 273 Occ=0.000000D+00 E= 2.412264D+00 MO Center= 2.2D-01, 1.9D-01, 5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.245354 7 C s 97 1.866938 4 C s 275 -1.691908 10 C s 101 -1.609471 4 C s 184 -0.919516 7 C s 329 -0.922757 12 F s 271 0.868124 10 C s 360 0.846346 13 C py 41 -0.772852 2 C py 391 0.771902 14 F s Vector 274 Occ=0.000000D+00 E= 2.426219D+00 MO Center= 7.4D-02, 2.2D-02, 5.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.359373 10 C s 358 -4.931338 13 C s 184 -3.959950 7 C s 272 -1.986486 10 C px 361 1.992608 13 C pz 186 -1.774436 7 C py 275 -1.699851 10 C s 329 -1.134923 12 F s 391 1.061942 14 F s 387 0.975871 14 F s Vector 275 Occ=0.000000D+00 E= 2.444581D+00 MO Center= -3.6D-01, -2.1D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.443360 4 C s 184 3.701853 7 C s 271 2.910919 10 C s 159 -1.834838 6 F s 43 -1.650272 2 C s 275 1.617667 10 C s 213 -1.485311 8 F s 100 -1.403392 4 C pz 155 -1.372062 6 F s 101 1.302679 4 C s Vector 276 Occ=0.000000D+00 E= 2.460028D+00 MO Center= -8.0D-01, 4.1D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.037028 10 C s 97 -2.714923 4 C s 188 2.179580 7 C s 184 -2.032450 7 C s 187 -1.895516 7 C pz 39 -1.626542 2 C s 185 -1.430561 7 C px 273 -1.402624 10 C py 267 -1.329755 10 C s 101 -1.112038 4 C s Vector 277 Occ=0.000000D+00 E= 2.501698D+00 MO Center= 8.1D-02, 2.6D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.081798 7 C s 39 -3.306747 2 C s 186 1.830932 7 C py 362 1.822938 13 C s 358 -1.550387 13 C s 271 1.477834 10 C s 274 1.431756 10 C pz 101 -1.200621 4 C s 272 1.172025 10 C px 189 -1.096469 7 C px Vector 278 Occ=0.000000D+00 E= 2.526571D+00 MO Center= 5.6D-04, -1.7D-01, 7.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.084699 10 C s 188 2.903680 7 C s 97 2.185926 4 C s 358 2.126826 13 C s 98 2.085651 4 C px 100 -2.025757 4 C pz 43 -1.976778 2 C s 362 -1.831846 13 C s 304 -1.751806 11 F s 39 -1.689629 2 C s Vector 279 Occ=0.000000D+00 E= 2.539876D+00 MO Center= -3.2D-01, 3.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.047400 7 C s 100 2.951492 4 C pz 273 -2.637722 10 C py 126 -2.402414 5 F s 42 2.369351 2 C pz 14 -2.105592 1 F s 358 -2.038447 13 C s 333 2.008148 12 F s 159 1.765230 6 F s 10 -1.656825 1 F s Vector 280 Occ=0.000000D+00 E= 2.555480D+00 MO Center= -4.3D-01, 4.2D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.496071 4 C s 184 5.520573 7 C s 358 -4.397100 13 C s 43 -3.967508 2 C s 275 3.692873 10 C s 362 -3.615641 13 C s 271 2.802751 10 C s 217 -2.533402 8 F s 97 2.101384 4 C s 159 -1.999939 6 F s Vector 281 Occ=0.000000D+00 E= 2.571903D+00 MO Center= -1.9D-01, 4.1D-01, -2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.088192 10 C s 97 2.467508 4 C s 362 -2.159777 13 C s 273 1.667356 10 C py 14 -1.507810 1 F s 358 1.510257 13 C s 42 1.438694 2 C pz 246 -1.321860 9 F s 43 -1.297842 2 C s 101 1.303295 4 C s Vector 282 Occ=0.000000D+00 E= 2.585610D+00 MO Center= 5.3D-01, -1.9D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.465741 7 C s 97 -5.571750 4 C s 271 3.941726 10 C s 360 3.303939 13 C py 387 2.819584 14 F s 272 -2.449307 10 C px 329 -2.448104 12 F s 391 2.365722 14 F s 362 2.213406 13 C s 180 -2.189226 7 C s Vector 283 Occ=0.000000D+00 E= 2.601169D+00 MO Center= 5.9D-01, -2.8D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.322135 13 C px 416 -3.428143 15 F s 39 3.351308 2 C s 445 2.580838 16 F s 420 -2.521121 15 F s 275 2.279556 10 C s 449 2.120665 16 F s 97 -1.889297 4 C s 186 -1.871040 7 C py 374 1.810091 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.631655D+00 MO Center= 5.0D-01, -2.6D-01, 7.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.416109 7 C s 271 -4.911966 10 C s 188 3.296763 7 C s 275 -3.243197 10 C s 358 -3.061597 13 C s 187 2.924892 7 C pz 360 2.633676 13 C py 97 2.249431 4 C s 272 2.217978 10 C px 213 -2.163340 8 F s Vector 285 Occ=0.000000D+00 E= 2.649393D+00 MO Center= 6.3D-01, -1.2D-01, 2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.232730 7 C s 358 -3.112617 13 C s 300 2.930378 11 F s 273 2.842240 10 C py 272 -2.432553 10 C px 97 -2.243998 4 C s 329 -2.232291 12 F s 100 -1.981850 4 C pz 304 1.989418 11 F s 180 -1.905693 7 C s Vector 286 Occ=0.000000D+00 E= 2.652900D+00 MO Center= -2.5D-01, 4.6D-02, -5.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.851773 10 C s 184 -5.174434 7 C s 97 -4.686735 4 C s 39 4.378869 2 C s 186 -2.981939 7 C py 100 -2.793438 4 C pz 358 -2.675830 13 C s 267 -2.477813 10 C s 242 2.200947 9 F s 246 2.191903 9 F s Vector 287 Occ=0.000000D+00 E= 2.671073D+00 MO Center= 4.8D-02, -1.8D-01, -6.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.844781 4 C s 271 -4.104230 10 C s 275 -2.398546 10 C s 126 2.105668 5 F s 93 -1.979791 4 C s 100 -1.941010 4 C pz 155 -1.503839 6 F s 101 1.437232 4 C s 416 -1.395517 15 F s 159 -1.327332 6 F s Vector 288 Occ=0.000000D+00 E= 2.683725D+00 MO Center= -1.3D-01, 3.0D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.476113 7 C py 213 2.791422 8 F s 184 2.672780 7 C s 271 -2.682474 10 C s 39 -2.568119 2 C s 100 2.038527 4 C pz 35 1.866453 2 C s 155 1.866897 6 F s 101 -1.837462 4 C s 201 -1.841511 7 C dyy Vector 289 Occ=0.000000D+00 E= 2.699200D+00 MO Center= -5.1D-01, -1.4D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.768251 6 F s 100 2.227232 4 C pz 93 -2.141726 4 C s 186 -2.139832 7 C py 97 1.916777 4 C s 116 -1.908201 4 C dzz 98 1.672389 4 C px 272 1.592942 10 C px 99 1.539220 4 C py 184 -1.539976 7 C s Vector 290 Occ=0.000000D+00 E= 2.722464D+00 MO Center= 4.1D-01, -2.4D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.153221 7 C s 97 -5.378787 4 C s 188 -3.569142 7 C s 362 2.799847 13 C s 358 -2.376905 13 C s 180 -2.176782 7 C s 187 2.150308 7 C pz 361 2.102104 13 C pz 201 -1.760091 7 C dyy 300 -1.701537 11 F s Vector 291 Occ=0.000000D+00 E= 2.736232D+00 MO Center= 2.0D-01, 1.4D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.796084 10 C s 184 -4.896961 7 C s 358 -2.807220 13 C s 273 -2.402397 10 C py 187 -2.365308 7 C pz 126 2.240528 5 F s 288 -2.142857 10 C dyy 267 -2.102037 10 C s 329 1.889179 12 F s 242 -1.816622 9 F s Vector 292 Occ=0.000000D+00 E= 2.789708D+00 MO Center= -5.3D-01, 3.5D-01, -7.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.322234 4 C s 39 -5.500100 2 C s 101 -4.671189 4 C s 184 -4.485502 7 C s 185 2.613352 7 C px 466 2.312792 17 H s 99 2.263009 4 C py 43 2.157036 2 C s 41 1.808087 2 C py 271 1.736647 10 C s Vector 293 Occ=0.000000D+00 E= 2.814847D+00 MO Center= -5.9D-01, 4.9D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.185873 10 C s 358 -5.673918 13 C s 101 5.485879 4 C s 39 4.995154 2 C s 275 -5.000082 10 C s 267 -2.755578 10 C s 466 -2.714727 17 H s 272 -2.467828 10 C px 97 -2.391954 4 C s 362 2.346840 13 C s Vector 294 Occ=0.000000D+00 E= 2.827296D+00 MO Center= -8.0D-01, 2.3D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.111469 10 C s 39 3.744209 2 C s 101 3.645930 4 C s 466 -2.660254 17 H s 43 -2.075601 2 C s 57 1.877003 2 C dyz 97 -1.771905 4 C s 99 -1.697226 4 C py 187 -1.655500 7 C pz 242 -1.604828 9 F s Vector 295 Occ=0.000000D+00 E= 2.913638D+00 MO Center= -1.5D-01, -8.2D-02, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.980206 10 C s 271 -5.368874 10 C s 358 4.084707 13 C s 362 -2.971151 13 C s 97 2.857423 4 C s 466 -2.622913 17 H s 185 2.508062 7 C px 354 -2.336689 13 C s 184 2.295228 7 C s 101 -2.209838 4 C s Vector 296 Occ=0.000000D+00 E= 2.938689D+00 MO Center= 2.8D-01, 1.2D-01, -7.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.858204 9 F s 286 2.580938 10 C dxy 186 -2.108569 7 C py 43 2.066831 2 C s 185 -1.966527 7 C px 466 -1.882327 17 H s 203 -1.722635 7 C dzz 275 -1.631293 10 C s 187 1.550621 7 C pz 373 -1.532061 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981775D+00 MO Center= -1.4D+00, 4.9D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.482943 4 C s 275 -3.537633 10 C s 101 3.127697 4 C s 466 -2.626634 17 H s 40 -2.564044 2 C px 43 -2.531490 2 C s 39 -2.052288 2 C s 362 1.963693 13 C s 358 -1.656745 13 C s 116 -1.542179 4 C dzz Vector 298 Occ=0.000000D+00 E= 2.999931D+00 MO Center= -6.7D-01, -5.5D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.975531 4 C s 39 -3.612123 2 C s 184 -3.442019 7 C s 99 2.653963 4 C py 112 -2.540725 4 C dxy 213 -2.090005 8 F s 199 -2.044972 7 C dxy 186 -1.940752 7 C py 273 -1.658639 10 C py 333 1.624625 12 F s Vector 299 Occ=0.000000D+00 E= 3.048276D+00 MO Center= -1.8D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.091229 7 C s 271 -3.182596 10 C s 186 2.319617 7 C py 113 2.295523 4 C dxz 187 2.209364 7 C pz 272 2.046623 10 C px 200 1.990011 7 C dxz 100 -1.867350 4 C pz 180 -1.778816 7 C s 466 -1.659839 17 H s Vector 300 Occ=0.000000D+00 E= 3.116969D+00 MO Center= 1.8D-02, 2.7D-02, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.913641 7 C s 43 2.735020 2 C s 184 2.431147 7 C s 97 -2.297838 4 C s 274 1.933858 10 C pz 213 1.836263 8 F s 358 -1.416286 13 C s 99 1.395870 4 C py 201 -1.392632 7 C dyy 98 -1.384600 4 C px Vector 301 Occ=0.000000D+00 E= 3.135660D+00 MO Center= 3.8D-01, -1.3D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.834797 2 C s 184 2.426849 7 C s 287 -1.852753 10 C dxz 373 1.785903 13 C dxy 271 -1.750284 10 C s 272 1.647135 10 C px 188 -1.609376 7 C s 300 -1.546274 11 F s 376 1.501479 13 C dyz 374 -1.226561 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152151D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.752567 7 C s 271 1.914794 10 C s 329 1.848044 12 F s 273 -1.818948 10 C py 362 -1.764071 13 C s 184 -1.679823 7 C s 288 -1.619882 10 C dyy 376 1.582780 13 C dyz 289 1.489137 10 C dyz 275 -1.374742 10 C s Vector 303 Occ=0.000000D+00 E= 3.246150D+00 MO Center= -2.9D-02, -7.1D-02, -5.9D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.913806 10 C s 188 2.645501 7 C s 416 2.056739 15 F s 329 1.947244 12 F s 126 -1.864200 5 F s 155 -1.737697 6 F s 185 -1.740046 7 C px 445 1.727150 16 F s 358 -1.704209 13 C s 362 -1.684276 13 C s Vector 304 Occ=0.000000D+00 E= 3.306824D+00 MO Center= -5.0D-01, 7.2D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.899791 7 C s 39 2.188147 2 C s 242 -1.918865 9 F s 101 -1.663193 4 C s 275 -1.440656 10 C s 466 1.370862 17 H s 99 -1.259107 4 C py 246 -1.139295 9 F s 186 1.124437 7 C py 53 -1.051434 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.329087D+00 MO Center= -2.9D-02, -5.8D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.370270 7 C s 300 1.060030 11 F s 155 1.045978 6 F s 100 1.024308 4 C pz 272 -0.969277 10 C px 35 -0.943399 2 C s 466 0.861421 17 H s 101 -0.853825 4 C s 159 0.759701 6 F s 112 -0.752633 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.349142D+00 MO Center= -1.1D+00, 5.3D-01, -7.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.758481 2 C dyz 38 1.451941 2 C pz 68 1.447380 3 F s 100 1.298323 4 C pz 55 1.266583 2 C dxz 42 1.214141 2 C pz 54 -1.045156 2 C dxy 126 -0.878197 5 F s 155 0.871220 6 F s 10 -0.812230 1 F s Vector 307 Occ=0.000000D+00 E= 3.365560D+00 MO Center= -2.1D-01, 1.4D-01, -8.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.519496 7 C s 101 -2.257106 4 C s 39 2.025122 2 C s 57 -1.628411 2 C dyz 10 1.432132 1 F s 300 -1.415228 11 F s 100 -1.344036 4 C pz 387 -1.294652 14 F s 185 1.272022 7 C px 275 1.276469 10 C s Vector 308 Occ=0.000000D+00 E= 3.384220D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.894432 4 C s 275 -2.212435 10 C s 188 -2.107017 7 C s 272 -2.052881 10 C px 39 -1.917793 2 C s 300 1.891379 11 F s 271 1.559384 10 C s 466 -1.511257 17 H s 445 1.224526 16 F s 41 1.158768 2 C py Vector 309 Occ=0.000000D+00 E= 3.399151D+00 MO Center= 2.9D-02, -5.6D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.000883 15 F s 275 1.868964 10 C s 39 -1.582680 2 C s 188 -1.563311 7 C s 271 -1.528168 10 C s 374 -1.514747 13 C dxz 360 -1.443423 13 C py 359 -1.246517 13 C px 186 1.237523 7 C py 184 1.138356 7 C s Vector 310 Occ=0.000000D+00 E= 3.430580D+00 MO Center= 1.0D-01, -5.3D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.146844 4 C s 358 2.594299 13 C s 184 -1.976185 7 C s 466 -1.961345 17 H s 39 -1.656848 2 C s 242 -1.646298 9 F s 387 -1.586224 14 F s 187 -1.473429 7 C pz 360 -1.479254 13 C py 35 1.384587 2 C s Vector 311 Occ=0.000000D+00 E= 3.457736D+00 MO Center= -6.9D-02, 1.7D-02, 1.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.399733 4 C s 126 -1.899868 5 F s 300 -1.557843 11 F s 39 -1.474353 2 C s 98 -1.459388 4 C px 274 -1.454569 10 C pz 213 -1.443392 8 F s 416 -1.438420 15 F s 329 -1.426182 12 F s 374 1.243959 13 C dxz Vector 312 Occ=0.000000D+00 E= 3.459847D+00 MO Center= -1.2D+00, 6.0D-01, -6.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.799674 7 C s 466 -2.506508 17 H s 43 -1.909826 2 C s 97 1.851856 4 C s 40 -1.547136 2 C px 98 1.521027 4 C px 41 -1.487270 2 C py 53 1.274372 2 C dxx 14 1.252334 1 F s 35 1.236068 2 C s Vector 313 Occ=0.000000D+00 E= 3.464970D+00 MO Center= -7.0D-01, 4.7D-01, -3.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.691703 13 C s 55 1.900500 2 C dxz 100 -1.562479 4 C pz 155 -1.545015 6 F s 445 -1.440189 16 F s 42 1.362939 2 C pz 242 -1.349505 9 F s 202 -1.276995 7 C dyz 376 1.206254 13 C dyz 466 -1.164133 17 H s Vector 314 Occ=0.000000D+00 E= 3.483219D+00 MO Center= -1.4D-01, 8.8D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.277896 10 C s 373 2.321172 13 C dxy 101 -2.127560 4 C s 155 2.077242 6 F s 445 1.899969 16 F s 115 -1.587936 4 C dyz 358 -1.536917 13 C s 41 -1.499234 2 C py 359 1.446786 13 C px 362 -1.372087 13 C s Vector 315 Occ=0.000000D+00 E= 3.517392D+00 MO Center= 1.5D-01, -3.1D-02, 7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.165980 7 C s 101 -4.361377 4 C s 376 -2.541738 13 C dyz 273 -1.804957 10 C py 300 -1.672474 11 F s 358 1.621895 13 C s 272 1.513227 10 C px 387 -1.423320 14 F s 374 1.402722 13 C dxz 391 -1.364063 14 F s Vector 316 Occ=0.000000D+00 E= 3.528794D+00 MO Center= 5.3D-01, -2.3D-01, 1.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.137735 10 C s 374 -2.418294 13 C dxz 362 -2.264324 13 C s 376 -1.906836 13 C dyz 271 1.639913 10 C s 361 -1.604257 13 C pz 267 -1.435241 10 C s 290 -1.387785 10 C dzz 360 1.339016 13 C py 373 1.337044 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558662D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.611127 7 C s 358 4.514940 13 C s 361 -4.437655 13 C pz 275 -4.312664 10 C s 274 -3.530308 10 C pz 271 -2.560404 10 C s 272 1.958765 10 C px 377 1.877024 13 C dzz 101 -1.762362 4 C s 287 1.704226 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573123D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.668102 4 C s 188 -5.230714 7 C s 99 3.524406 4 C py 54 3.024245 2 C dxy 39 -2.558271 2 C s 41 2.529849 2 C py 275 2.005605 10 C s 43 -1.775383 2 C s 187 -1.467205 7 C pz 114 1.379659 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618863D+00 MO Center= -1.9D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.433260 10 C s 185 3.166876 7 C px 187 2.783664 7 C pz 98 2.703159 4 C px 272 2.194343 10 C px 100 1.892926 4 C pz 111 1.791567 4 C dxx 97 1.721583 4 C s 200 1.687999 7 C dxz 274 1.544106 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630466D+00 MO Center= 1.8D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.689764 2 C s 188 2.591222 7 C s 185 1.993365 7 C px 43 -1.827656 2 C s 272 1.758864 10 C px 273 -1.629411 10 C py 329 1.556574 12 F s 98 1.487445 4 C px 200 -1.480014 7 C dxz 112 -1.468202 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.656038D+00 MO Center= -2.5D-02, -7.0D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.193647 4 C s 43 -3.532630 2 C s 184 -3.319799 7 C s 98 2.739388 4 C px 274 -2.577357 10 C pz 188 -2.459497 7 C s 112 2.412660 4 C dxy 287 2.288984 10 C dxz 186 -2.092154 7 C py 187 -2.073274 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670894D+00 MO Center= -6.3D-01, 4.2D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.156036 4 C s 39 3.913877 2 C s 184 -3.710224 7 C s 40 3.039857 2 C px 43 -2.600897 2 C s 68 -2.261573 3 F s 329 2.139156 12 F s 466 2.143147 17 H s 36 1.950629 2 C px 99 -1.919302 4 C py Vector 323 Occ=0.000000D+00 E= 3.680702D+00 MO Center= -2.3D-01, 3.9D-02, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.383411 7 C s 101 -2.853832 4 C s 274 2.192443 10 C pz 115 -2.113722 4 C dyz 187 2.119749 7 C pz 287 -2.042049 10 C dxz 126 -2.020303 5 F s 466 1.693670 17 H s 98 -1.526272 4 C px 10 -1.491157 1 F s Vector 324 Occ=0.000000D+00 E= 3.696397D+00 MO Center= 6.0D-02, -7.5D-02, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.600541 10 C dyz 97 2.555432 4 C s 271 -2.306310 10 C s 185 1.904316 7 C px 98 1.641077 4 C px 115 -1.615970 4 C dyz 113 1.602360 4 C dxz 43 -1.480845 2 C s 112 1.454362 4 C dxy 199 1.425667 7 C dxy Vector 325 Occ=0.000000D+00 E= 3.703269D+00 MO Center= -1.7D-01, -1.3D-02, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.874819 4 C s 275 -5.718978 10 C s 112 2.439088 4 C dxy 43 -2.217410 2 C s 186 -2.188906 7 C py 362 2.043543 13 C s 289 -1.892970 10 C dyz 286 -1.741843 10 C dxy 115 1.710934 4 C dyz 185 -1.569076 7 C px Vector 326 Occ=0.000000D+00 E= 3.719025D+00 MO Center= -2.8D-01, -9.7D-02, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.305000 7 C s 113 -3.574057 4 C dxz 184 2.793945 7 C s 202 2.214885 7 C dyz 200 -2.032743 7 C dxz 275 -1.853943 10 C s 289 1.606153 10 C dyz 187 1.497201 7 C pz 199 1.385417 7 C dxy 57 1.238093 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.792854D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.892319 7 C s 275 -5.751323 10 C s 199 -2.854248 7 C dxy 198 -2.663600 7 C dxx 112 -2.244170 4 C dxy 290 2.244478 10 C dzz 289 2.164390 10 C dyz 300 -2.100242 11 F s 329 1.858079 12 F s 200 -1.762720 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822663D+00 MO Center= -9.8D-02, -7.9D-02, -5.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.775987 8 F s 242 -3.725950 9 F s 186 2.780032 7 C py 200 -2.695311 7 C dxz 466 2.284959 17 H s 115 2.259925 4 C dyz 188 2.077475 7 C s 182 2.066965 7 C py 155 -2.052033 6 F s 201 -1.993469 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883210D+00 MO Center= -1.1D-01, -1.7D-02, -4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.691073 2 C s 466 2.301173 17 H s 40 2.170692 2 C px 185 -2.037423 7 C px 242 2.005506 9 F s 358 -1.963174 13 C s 213 -1.780840 8 F s 99 -1.762324 4 C py 126 1.750538 5 F s 274 1.747765 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949570D+00 MO Center= -6.6D-01, 3.0D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.243400 13 C s 275 -3.117461 10 C s 43 2.975251 2 C s 188 -2.924467 7 C s 466 2.554891 17 H s 155 2.535941 6 F s 416 2.459673 15 F s 445 -2.360017 16 F s 126 -2.287704 5 F s 359 -2.144408 13 C px Vector 331 Occ=0.000000D+00 E= 4.001906D+00 MO Center= -1.4D+00, 1.3D+00, -9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.296741 3 F s 10 -4.232019 1 F s 275 -3.492865 10 C s 14 2.502550 1 F s 72 -2.451510 3 F s 362 2.333197 13 C s 329 -1.943437 12 F s 155 -1.833488 6 F s 38 1.794685 2 C pz 445 1.741116 16 F s Vector 332 Occ=0.000000D+00 E= 4.037116D+00 MO Center= 1.7D-01, -5.9D-01, 1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.449504 14 F s 445 -5.354912 16 F s 101 -4.522459 4 C s 275 -2.998562 10 C s 43 2.748161 2 C s 188 2.561412 7 C s 356 2.320673 13 C py 360 2.324422 13 C py 389 2.278466 14 F py 126 -1.956385 5 F s Vector 333 Occ=0.000000D+00 E= 4.048728D+00 MO Center= -1.5D+00, 7.6D-01, -5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.505682 15 F s 10 3.474594 1 F s 42 -3.129327 2 C pz 271 -3.130055 10 C s 101 2.049123 4 C s 68 -2.017772 3 F s 188 -2.011952 7 C s 387 -1.869327 14 F s 445 -1.505376 16 F s 72 -1.466937 3 F s Vector 334 Occ=0.000000D+00 E= 4.051887D+00 MO Center= 1.6D-01, 2.6D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.229727 15 F s 445 -3.470706 16 F s 184 -2.720736 7 C s 68 2.401730 3 F s 300 2.320879 11 F s 358 -2.114839 13 C s 387 -1.865183 14 F s 42 1.668394 2 C pz 359 -1.626316 13 C px 433 -1.624655 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.098685D+00 MO Center= -6.0D-01, -1.9D-01, -6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.966914 10 C s 155 4.841831 6 F s 126 -3.846625 5 F s 329 -3.568308 12 F s 213 3.522025 8 F s 97 -3.411560 4 C s 362 3.386730 13 C s 188 2.754997 7 C s 68 -1.890872 3 F s 300 1.878050 11 F s Vector 336 Occ=0.000000D+00 E= 4.119202D+00 MO Center= -1.1D-01, 3.7D-01, -3.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.811601 4 C s 242 -4.899627 9 F s 188 -4.386411 7 C s 43 -4.139446 2 C s 10 -3.153587 1 F s 329 3.117122 12 F s 68 -3.003580 3 F s 416 2.948565 15 F s 97 -2.847107 4 C s 126 2.621052 5 F s Vector 337 Occ=0.000000D+00 E= 4.128081D+00 MO Center= -1.5D+00, 4.7D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.022577 2 C s 184 3.512601 7 C s 155 -2.199869 6 F s 101 2.079571 4 C s 97 -1.892486 4 C s 199 -1.763185 7 C dxy 53 -1.630641 2 C dxx 35 -1.602501 2 C s 112 -1.475079 4 C dxy 40 1.405944 2 C px Vector 338 Occ=0.000000D+00 E= 4.141985D+00 MO Center= 6.6D-01, -1.2D-01, 7.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.025571 10 C s 188 4.974806 7 C s 300 -4.522464 11 F s 416 3.956483 15 F s 358 -3.663454 13 C s 445 3.107204 16 F s 213 3.076043 8 F s 362 3.029983 13 C s 39 -2.791678 2 C s 10 2.715286 1 F s Vector 339 Occ=0.000000D+00 E= 4.188585D+00 MO Center= 1.8D-01, -2.2D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.748873 11 F s 155 5.357854 6 F s 101 4.639301 4 C s 387 -3.699845 14 F s 275 -2.938588 10 C s 68 2.919494 3 F s 126 -2.780918 5 F s 329 2.651891 12 F s 100 2.412467 4 C pz 272 2.236341 10 C px Vector 340 Occ=0.000000D+00 E= 4.226707D+00 MO Center= 2.0D-01, -2.0D-01, 4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.897911 9 F s 213 4.711600 8 F s 358 4.311596 13 C s 97 3.935589 4 C s 445 -3.499121 16 F s 43 3.461210 2 C s 10 3.027085 1 F s 387 -2.577617 14 F s 101 -2.488674 4 C s 362 -2.401810 13 C s Vector 341 Occ=0.000000D+00 E= 4.254174D+00 MO Center= 3.8D-01, 2.0D-01, 8.5D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.594756 10 C s 329 -4.100515 12 F s 68 -4.004076 3 F s 300 -3.810202 11 F s 101 -3.591834 4 C s 155 -3.537481 6 F s 10 -3.455977 1 F s 39 2.891339 2 C s 213 -2.307705 8 F s 97 2.271883 4 C s Vector 342 Occ=0.000000D+00 E= 4.276063D+00 MO Center= 2.8D-01, -1.6D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.071142 7 C s 97 -3.442742 4 C s 445 3.309375 16 F s 275 -2.763753 10 C s 387 2.608140 14 F s 213 -2.556046 8 F s 362 2.566179 13 C s 10 1.863793 1 F s 358 -1.774575 13 C s 130 1.757731 5 F s Vector 343 Occ=0.000000D+00 E= 4.285947D+00 MO Center= -1.5D-02, -2.5D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.298432 4 C s 97 3.332521 4 C s 184 -3.140845 7 C s 329 2.991816 12 F s 126 -2.370708 5 F s 43 -2.171307 2 C s 271 -1.932013 10 C s 188 -1.716608 7 C s 10 -1.595898 1 F s 358 1.480647 13 C s Vector 344 Occ=0.000000D+00 E= 4.312498D+00 MO Center= -1.3D-01, -5.0D-01, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.628059 4 C s 126 6.372793 5 F s 184 -5.185763 7 C s 43 -4.862096 2 C s 271 4.288615 10 C s 97 -4.227240 4 C s 213 4.057402 8 F s 329 -3.973220 12 F s 188 -3.705231 7 C s 155 3.234725 6 F s Vector 345 Occ=0.000000D+00 E= 4.323002D+00 MO Center= -7.3D-02, 7.1D-01, -5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.774278 10 C s 242 4.436506 9 F s 362 -4.259907 13 C s 329 4.100869 12 F s 184 -3.377914 7 C s 271 -2.943781 10 C s 300 2.725036 11 F s 126 -2.135597 5 F s 101 -1.912482 4 C s 68 -1.833198 3 F s Vector 346 Occ=0.000000D+00 E= 4.328532D+00 MO Center= -1.1D-01, -1.6D-01, 5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.300961 7 C s 184 -7.717759 7 C s 275 -6.545461 10 C s 242 4.851569 9 F s 101 -4.820750 4 C s 213 3.598827 8 F s 10 -3.264603 1 F s 445 -3.261062 16 F s 155 2.353328 6 F s 191 2.011273 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356652D+00 MO Center= 1.0D-01, -1.0D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.923079 4 C s 275 -13.095798 10 C s 362 8.830386 13 C s 43 -8.370808 2 C s 188 -3.670620 7 C s 103 3.121548 4 C py 300 -3.040316 11 F s 126 2.897764 5 F s 155 2.792463 6 F s 304 2.704130 11 F s Vector 348 Occ=0.000000D+00 E= 4.368840D+00 MO Center= 4.9D-01, -8.2D-01, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.808441 7 C s 275 -12.941285 10 C s 101 -11.094409 4 C s 213 4.944446 8 F s 217 -3.279393 8 F s 242 3.127771 9 F s 191 3.019385 7 C pz 102 -2.607680 4 C px 246 -2.498765 9 F s 271 -2.504491 10 C s Vector 349 Occ=0.000000D+00 E= 4.380956D+00 MO Center= 3.2D-01, -1.3D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.696141 7 C s 271 3.456893 10 C s 300 -3.357688 11 F s 213 -3.179917 8 F s 275 -3.057212 10 C s 242 2.922441 9 F s 97 -2.669993 4 C s 449 2.505649 16 F s 101 2.478324 4 C s 445 -2.456556 16 F s Vector 350 Occ=0.000000D+00 E= 4.405675D+00 MO Center= -6.9D-02, -7.3D-02, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.235420 10 C s 362 -4.464520 13 C s 242 -3.607352 9 F s 271 3.053271 10 C s 358 -3.019522 13 C s 43 -2.778877 2 C s 188 2.751138 7 C s 184 2.580198 7 C s 126 -2.290468 5 F s 97 2.269148 4 C s Vector 351 Occ=0.000000D+00 E= 4.418520D+00 MO Center= -5.2D-01, 2.9D-01, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.961303 4 C s 275 -6.336662 10 C s 43 -6.034962 2 C s 97 3.643900 4 C s 329 -2.877382 12 F s 188 2.755269 7 C s 126 2.438582 5 F s 130 -2.440287 5 F s 39 -2.402953 2 C s 213 -2.199983 8 F s Vector 352 Occ=0.000000D+00 E= 4.429166D+00 MO Center= -3.9D-02, 2.5D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.449803 10 C s 362 -5.677621 13 C s 329 5.375111 12 F s 101 5.175629 4 C s 126 4.579545 5 F s 43 -4.534842 2 C s 333 -4.016809 12 F s 130 -3.483964 5 F s 184 -3.237886 7 C s 213 2.227368 8 F s Vector 353 Occ=0.000000D+00 E= 4.477555D+00 MO Center= -2.6D-01, 1.1D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.224202 2 C s 101 -2.196294 4 C s 97 1.881284 4 C s 213 1.880044 8 F s 271 -1.879518 10 C s 362 -1.775129 13 C s 184 -1.725173 7 C s 358 -1.708807 13 C s 275 1.686529 10 C s 181 -1.668214 7 C px Vector 354 Occ=0.000000D+00 E= 4.860802D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.684483 4 C s 43 -5.620769 2 C s 188 -2.473006 7 C s 184 1.540908 7 C s 36 -1.417514 2 C px 275 -1.421976 10 C s 103 1.365191 4 C py 467 1.345888 17 H s 469 -1.205158 17 H px 97 -1.023920 4 C s Vector 355 Occ=0.000000D+00 E= 6.301987D+00 MO Center= 1.1D+00, -7.9D-01, 1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.057008 7 C s 101 -2.168955 4 C s 278 1.976746 10 C pz 362 -1.840965 13 C s 275 -1.257323 10 C s 43 1.249276 2 C s 190 0.944728 7 C py 384 0.888967 14 F px 271 0.874422 10 C s 380 -0.716431 14 F px Vector 356 Occ=0.000000D+00 E= 6.312931D+00 MO Center= 3.2D-01, -4.5D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.744505 10 C s 188 -1.550522 7 C s 43 1.290250 2 C s 103 -0.837777 4 C py 213 -0.764178 8 F s 97 -0.735773 4 C s 362 -0.728912 13 C s 189 0.719170 7 C px 414 -0.685337 15 F py 186 -0.646545 7 C py Vector 357 Occ=0.000000D+00 E= 6.322983D+00 MO Center= -4.2D-01, 1.0D+00, -8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.757811 2 C s 188 -2.679589 7 C s 39 1.965370 2 C s 97 -1.517911 4 C s 101 -1.317963 4 C s 362 0.863225 13 C s 14 -0.839829 1 F s 67 0.812669 3 F pz 275 0.787261 10 C s 191 -0.780177 7 C pz Vector 358 Occ=0.000000D+00 E= 6.331235D+00 MO Center= -3.4D-01, 2.5D-01, 1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.881522 2 C s 184 -0.999927 7 C s 188 -0.893222 7 C s 72 -0.780143 3 F s 43 0.714689 2 C s 443 -0.711929 16 F py 41 0.655388 2 C py 35 -0.584157 2 C s 439 0.569063 16 F py 14 -0.535108 1 F s Vector 359 Occ=0.000000D+00 E= 6.334140D+00 MO Center= 5.6D-01, -1.5D-01, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.748433 10 C s 362 -2.314252 13 C s 43 -1.952337 2 C s 97 -1.406095 4 C s 188 1.390553 7 C s 360 -1.152368 13 C py 189 -1.057737 7 C px 391 -0.980080 14 F s 449 0.907055 16 F s 414 -0.871502 15 F py Vector 360 Occ=0.000000D+00 E= 6.343215D+00 MO Center= -1.6D-02, 2.5D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.227557 7 C s 39 -2.423904 2 C s 275 -2.341331 10 C s 43 -1.948525 2 C s 101 -1.292835 4 C s 102 -1.246767 4 C px 278 1.050622 10 C pz 184 1.026529 7 C s 276 0.757104 10 C px 35 0.683612 2 C s Vector 361 Occ=0.000000D+00 E= 6.354840D+00 MO Center= 4.3D-01, 3.5D-02, 9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.518379 10 C s 188 -3.128263 7 C s 362 -3.105969 13 C s 358 -2.544375 13 C s 101 2.476001 4 C s 184 1.456298 7 C s 43 -1.333835 2 C s 365 0.922355 13 C pz 391 0.919672 14 F s 449 0.887026 16 F s Vector 362 Occ=0.000000D+00 E= 6.366179D+00 MO Center= -5.7D-01, 3.7D-02, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.090449 10 C s 101 -3.908980 4 C s 189 -3.053514 7 C px 278 -1.945858 10 C pz 191 -1.768320 7 C pz 102 -1.497079 4 C px 97 1.368410 4 C s 39 -1.229491 2 C s 188 -1.168616 7 C s 43 -1.008349 2 C s Vector 363 Occ=0.000000D+00 E= 6.380106D+00 MO Center= 4.4D-02, 8.2D-02, 9.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.375359 4 C s 188 -3.637373 7 C s 102 1.514431 4 C px 189 1.193472 7 C px 358 1.161357 13 C s 43 -1.077993 2 C s 184 1.064876 7 C s 97 -0.817568 4 C s 39 0.734075 2 C s 7 0.729320 1 F px Vector 364 Occ=0.000000D+00 E= 6.399147D+00 MO Center= -1.5D-01, 1.8D-01, -4.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.481118 10 C s 101 -2.312055 4 C s 188 -1.659589 7 C s 362 -1.146407 13 C s 449 -1.073615 16 F s 191 -1.030151 7 C pz 359 -0.991049 13 C px 189 -0.956161 7 C px 271 -0.775875 10 C s 384 -0.751168 14 F px Vector 365 Occ=0.000000D+00 E= 6.400176D+00 MO Center= 5.2D-01, -1.1D-02, -4.6D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.976062 4 C s 188 -3.110009 7 C s 97 -2.024082 4 C s 362 -1.980859 13 C s 39 1.690936 2 C s 275 1.398183 10 C s 358 -1.158478 13 C s 43 -1.068446 2 C s 272 -0.846666 10 C px 304 0.788088 11 F s Vector 366 Occ=0.000000D+00 E= 6.404879D+00 MO Center= 2.1D-01, 2.6D-01, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.521919 7 C s 275 -2.306246 10 C s 101 -2.238930 4 C s 271 1.785664 10 C s 391 1.144212 14 F s 360 1.098804 13 C py 43 1.056154 2 C s 362 0.892815 13 C s 358 -0.804371 13 C s 329 -0.786305 12 F s Vector 367 Occ=0.000000D+00 E= 6.410393D+00 MO Center= -1.2D-02, -5.8D-02, -5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.152331 13 C s 271 -1.617480 10 C s 275 1.587073 10 C s 101 1.354599 4 C s 188 -1.315133 7 C s 184 0.974249 7 C s 354 -0.902885 13 C s 43 -0.877100 2 C s 420 -0.817616 15 F s 39 0.774786 2 C s Vector 368 Occ=0.000000D+00 E= 6.416592D+00 MO Center= 1.8D-02, -3.0D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.491071 4 C s 275 2.785923 10 C s 188 -2.677388 7 C s 43 -1.467968 2 C s 358 1.166440 13 C s 362 -1.068627 13 C s 184 -1.011720 7 C s 187 -0.897436 7 C pz 217 -0.900909 8 F s 449 -0.856552 16 F s Vector 369 Occ=0.000000D+00 E= 6.422317D+00 MO Center= -3.7D-01, -4.0D-01, -7.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.549662 4 C s 188 -2.237643 7 C s 102 1.401240 4 C px 189 0.930741 7 C px 362 -0.934839 13 C s 130 -0.924807 5 F s 271 -0.918372 10 C s 43 -0.905465 2 C s 152 -0.866682 6 F px 98 -0.779137 4 C px Vector 370 Occ=0.000000D+00 E= 6.435885D+00 MO Center= 2.0D-01, -1.5D-01, -3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.407514 7 C s 362 -1.867803 13 C s 101 1.696880 4 C s 184 -1.492832 7 C s 43 -1.470412 2 C s 333 -1.195239 12 F s 130 -1.178533 5 F s 100 1.134746 4 C pz 273 1.104630 10 C py 278 0.887853 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446901D+00 MO Center= 4.7D-01, -2.7D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.523782 10 C s 188 3.332735 7 C s 101 -1.896346 4 C s 97 1.790904 4 C s 271 1.641514 10 C s 362 1.351754 13 C s 187 -1.242357 7 C pz 246 -1.001631 9 F s 217 -0.978319 8 F s 186 -0.966699 7 C py Vector 372 Occ=0.000000D+00 E= 6.456250D+00 MO Center= 5.7D-01, -2.8D-01, 7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.011841 13 C s 43 -1.544562 2 C s 362 1.521608 13 C s 333 -1.368151 12 F s 275 1.337397 10 C s 354 -1.252317 13 C s 449 -1.235869 16 F s 246 -1.129377 9 F s 272 1.061076 10 C px 186 0.996948 7 C py Vector 373 Occ=0.000000D+00 E= 6.462808D+00 MO Center= -1.1D-01, 1.6D-01, -5.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.732873 4 C s 43 -2.637126 2 C s 275 -2.607280 10 C s 39 2.223174 2 C s 362 2.050133 13 C s 103 1.486071 4 C py 271 1.473819 10 C s 97 -1.323938 4 C s 99 -1.205022 4 C py 272 -1.207020 10 C px Vector 374 Occ=0.000000D+00 E= 6.506021D+00 MO Center= -7.0D-01, 3.2D-01, 8.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.405663 4 C s 188 -5.196131 7 C s 275 3.982079 10 C s 184 2.789440 7 C s 362 -1.917196 13 C s 43 -1.544905 2 C s 445 1.359512 16 F s 102 1.090946 4 C px 155 -1.095783 6 F s 272 1.091363 10 C px Vector 375 Occ=0.000000D+00 E= 6.518579D+00 MO Center= -5.5D-01, -2.9D-01, -8.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.718861 7 C s 97 3.298986 4 C s 275 -2.962407 10 C s 101 -2.902335 4 C s 271 2.538888 10 C s 184 -2.471648 7 C s 39 -1.949218 2 C s 130 -1.215278 5 F s 358 -1.209709 13 C s 191 1.134019 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528585D+00 MO Center= 7.8D-01, 1.0D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.362257 10 C s 101 -1.460770 4 C s 188 -1.327340 7 C s 185 1.264529 7 C px 186 1.142566 7 C py 159 1.120709 6 F s 362 -1.090797 13 C s 97 -1.045874 4 C s 328 -0.935812 12 F pz 246 -0.918716 9 F s Vector 377 Occ=0.000000D+00 E= 6.546209D+00 MO Center= -5.9D-01, -2.4D-01, -6.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.666560 4 C s 362 -3.846292 13 C s 43 -3.356232 2 C s 275 3.299222 10 C s 188 2.976995 7 C s 97 2.929131 4 C s 217 -2.226253 8 F s 184 1.815809 7 C s 39 1.739398 2 C s 130 -1.739968 5 F s Vector 378 Occ=0.000000D+00 E= 6.558715D+00 MO Center= 5.1D-01, -3.0D-01, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.737382 10 C s 362 -4.820277 13 C s 188 3.198568 7 C s 184 2.853523 7 C s 101 -2.083573 4 C s 271 1.792594 10 C s 278 1.675367 10 C pz 246 -1.662600 9 F s 333 -1.637617 12 F s 358 -1.496507 13 C s Vector 379 Occ=0.000000D+00 E= 6.575019D+00 MO Center= -3.0D-02, -2.0D-01, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.543689 4 C s 184 -3.537117 7 C s 275 -3.103770 10 C s 188 -2.872300 7 C s 271 -2.860786 10 C s 101 2.540650 4 C s 189 1.832022 7 C px 304 1.622347 11 F s 39 1.576778 2 C s 43 1.569837 2 C s Vector 380 Occ=0.000000D+00 E= 6.583148D+00 MO Center= 1.2D+00, -4.4D-02, -3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.986243 10 C s 188 -7.656181 7 C s 271 4.820667 10 C s 184 -4.181542 7 C s 101 3.553234 4 C s 362 -3.086694 13 C s 333 -1.597410 12 F s 304 -1.482824 11 F s 267 -1.329754 10 C s 191 -1.136788 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618861D+00 MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.265189 4 C s 43 -5.384628 2 C s 39 -4.876868 2 C s 97 3.896948 4 C s 103 1.397361 4 C py 184 1.212269 7 C s 358 1.213533 13 C s 14 1.192675 1 F s 186 1.131295 7 C py 246 -1.117653 9 F s Vector 382 Occ=0.000000D+00 E= 6.741584D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.252878 7 C s 275 -2.030359 10 C s 271 -1.573904 10 C s 101 1.493093 4 C s 184 1.433679 7 C s 97 1.301814 4 C s 43 -1.229143 2 C s 9 1.006313 1 F pz 39 -0.985628 2 C s 5 -0.747010 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781435D+00 MO Center= 5.9D-01, -6.1D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.414450 4 C s 385 -1.106507 14 F py 97 1.068518 4 C s 188 -0.897070 7 C s 360 0.832978 13 C py 381 0.817219 14 F py 356 -0.667592 13 C py 273 -0.632878 10 C py 391 0.635830 14 F s 442 0.589714 16 F px Vector 384 Occ=0.000000D+00 E= 6.819338D+00 MO Center= 2.2D-01, -4.2D-01, -4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.886827 4 C pz 273 -0.781598 10 C py 329 0.694830 12 F s 211 -0.674555 8 F py 290 0.650907 10 C dzz 297 -0.635150 11 F px 104 0.600361 4 C pz 185 -0.603327 7 C px 39 -0.585023 2 C s 154 -0.582275 6 F pz Vector 385 Occ=0.000000D+00 E= 6.828908D+00 MO Center= 4.6D-01, -2.7D-02, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.040877 7 C s 184 1.929841 7 C s 358 -1.315218 13 C s 362 -1.148436 13 C s 101 -1.069400 4 C s 442 -1.016626 16 F px 180 -0.915911 7 C s 271 0.903053 10 C s 355 -0.878697 13 C px 186 -0.857601 7 C py Vector 386 Occ=0.000000D+00 E= 6.879347D+00 MO Center= 1.2D-01, -6.8D-02, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.799670 7 C s 101 -2.889092 4 C s 275 -2.277741 10 C s 184 1.003027 7 C s 43 0.971260 2 C s 115 -0.802088 4 C dyz 297 -0.726518 11 F px 327 0.665706 12 F py 200 0.658246 7 C dxz 276 0.658547 10 C px Vector 387 Occ=0.000000D+00 E= 6.935606D+00 MO Center= 5.1D-01, -4.1D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.156900 2 C s 358 -1.023724 13 C s 211 0.912803 8 F py 288 0.739604 10 C dyy 362 0.736021 13 C s 99 0.726988 4 C py 241 -0.730532 9 F pz 190 -0.714586 7 C py 327 0.691319 12 F py 189 -0.664181 7 C px Vector 388 Occ=0.000000D+00 E= 8.668508D+00 MO Center= 8.4D-01, -2.2D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.425336 13 C s 271 -9.962775 10 C s 184 3.659927 7 C s 354 3.226837 13 C s 372 -3.019788 13 C dxx 375 -3.024100 13 C dyy 377 -2.967072 13 C dzz 366 -2.467410 13 C dxx 369 -2.466314 13 C dyy 371 -2.422465 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677113D+00 MO Center= -1.8D-02, -3.3D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.287511 7 C s 97 -8.817915 4 C s 358 -4.748165 13 C s 271 -3.700556 10 C s 180 2.800995 7 C s 203 -2.768596 7 C dzz 198 -2.731190 7 C dxx 201 -2.708689 7 C dyy 39 2.355373 2 C s 195 -2.212166 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700279D+00 MO Center= -1.1D+00, 6.5D-01, -7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.581375 2 C s 97 -6.373619 4 C s 271 4.512755 10 C s 184 -4.124490 7 C s 35 3.383998 2 C s 53 -3.010446 2 C dxx 58 -2.863467 2 C dzz 56 -2.844444 2 C dyy 358 2.613034 13 C s 101 -2.563414 4 C s Vector 391 Occ=0.000000D+00 E= 8.722338D+00 MO Center= -5.9D-01, 2.5D-01, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.733533 4 C s 271 -5.464857 10 C s 39 5.242836 2 C s 358 -3.610493 13 C s 35 3.163940 2 C s 93 2.757972 4 C s 267 -2.210351 10 C s 101 -2.150195 4 C s 114 -2.086132 4 C dyy 116 -2.071052 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772669D+00 MO Center= 2.6D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.605810 7 C s 271 6.404639 10 C s 97 4.276855 4 C s 180 3.295154 7 C s 267 3.091758 10 C s 93 2.525692 4 C s 192 -1.941838 7 C dxx 197 -1.921789 7 C dzz 198 -1.924842 7 C dxx 203 -1.903714 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983767D+00 MO Center= 4.2D-01, -3.3D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.614444 4 C s 188 -1.295518 7 C s 275 1.045303 10 C s 397 -0.954465 14 F dxz 39 -0.897183 2 C s 457 0.772354 16 F dyz 271 0.682461 10 C s 184 -0.611868 7 C s 428 -0.604394 15 F dyz 101 0.589368 4 C s Vector 394 Occ=0.000000D+00 E= 8.992568D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.776131 4 C s 428 -0.729609 15 F dyz 188 0.661608 7 C s 39 -0.583601 2 C s 395 0.555450 14 F dxx 400 -0.528750 14 F dzz 251 -0.516253 9 F dxy 425 0.518498 15 F dxy 223 0.482522 8 F dxz 43 -0.444607 2 C s Vector 395 Occ=0.000000D+00 E= 9.008330D+00 MO Center= 1.8D-01, 1.5D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.315483 2 C s 188 -1.164446 7 C s 358 -1.013753 13 C s 184 -0.879112 7 C s 457 0.817156 16 F dyz 425 0.689479 15 F dxy 454 0.632072 16 F dxy 97 -0.618532 4 C s 14 -0.583332 1 F s 271 0.529731 10 C s Vector 396 Occ=0.000000D+00 E= 9.009915D+00 MO Center= -9.5D-01, -4.1D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.151602 7 C s 97 -1.117134 4 C s 39 1.031142 2 C s 101 -0.699021 4 C s 136 0.697395 5 F dxz 138 -0.668095 5 F dyz 167 -0.613624 6 F dyz 187 0.564274 7 C pz 184 0.484450 7 C s 165 0.465839 6 F dxz Vector 397 Occ=0.000000D+00 E= 9.010292D+00 MO Center= 8.7D-02, 3.1D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.708119 3 F dxz 358 -0.694081 13 C s 312 0.575570 11 F dyz 271 0.513453 10 C s 425 -0.457347 15 F dxy 20 0.431468 1 F dxz 39 -0.422533 2 C s 329 0.376566 12 F s 101 -0.367553 4 C s 273 -0.362810 10 C py Vector 398 Occ=0.000000D+00 E= 9.020865D+00 MO Center= 7.7D-01, 1.6D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.240632 13 C s 39 1.096616 2 C s 97 0.948862 4 C s 188 0.950172 7 C s 312 -0.932869 11 F dyz 339 0.861283 12 F dxz 362 -0.793717 13 C s 275 0.614507 10 C s 213 0.551781 8 F s 318 0.454752 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023861D+00 MO Center= -4.6D-02, -1.5D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.890659 7 C s 251 0.794660 9 F dxy 101 -0.777728 4 C s 39 -0.724682 2 C s 126 -0.609011 5 F s 275 -0.602802 10 C s 271 -0.552565 10 C s 358 -0.533126 13 C s 329 -0.482852 12 F s 78 0.479199 3 F dxz Vector 400 Occ=0.000000D+00 E= 9.025631D+00 MO Center= 9.3D-01, -2.8D-01, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.016576 4 C s 223 0.707616 8 F dxz 312 -0.656074 11 F dyz 188 0.634833 7 C s 362 -0.527436 13 C s 35 0.496487 2 C s 426 0.496831 15 F dxz 275 0.491927 10 C s 425 -0.491388 15 F dxy 184 0.458698 7 C s Vector 401 Occ=0.000000D+00 E= 9.067774D+00 MO Center= -2.5D-01, 6.1D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.809859 10 C s 80 0.593820 3 F dyz 362 0.543735 13 C s 39 -0.504360 2 C s 77 0.480624 3 F dxy 101 -0.473264 4 C s 72 0.468094 3 F s 285 -0.455785 10 C dxx 19 -0.448634 1 F dxy 164 0.433997 6 F dxy Vector 402 Occ=0.000000D+00 E= 9.083105D+00 MO Center= -2.2D-01, -2.8D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.006688 10 C s 358 0.865874 13 C s 135 0.577095 5 F dxy 251 -0.527486 9 F dxy 39 -0.482183 2 C s 362 -0.442529 13 C s 164 -0.438864 6 F dxy 187 -0.436317 7 C pz 136 0.427635 5 F dxz 101 -0.421849 4 C s Vector 403 Occ=0.000000D+00 E= 9.087385D+00 MO Center= -2.2D-01, 6.8D-01, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.196726 10 C s 275 1.071463 10 C s 77 0.777944 3 F dxy 101 0.763532 4 C s 43 -0.755494 2 C s 19 -0.603412 1 F dxy 80 0.603186 3 F dyz 362 -0.596565 13 C s 180 -0.559508 7 C s 39 0.541682 2 C s Vector 404 Occ=0.000000D+00 E= 9.098004D+00 MO Center= 4.8D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.914010 14 F dxy 397 0.856172 14 F dxz 39 -0.601349 2 C s 180 0.560243 7 C s 402 -0.463115 14 F dxy 454 -0.457382 16 F dxy 403 -0.442775 14 F dxz 271 0.439890 10 C s 428 -0.419973 15 F dyz 358 -0.401292 13 C s Vector 405 Occ=0.000000D+00 E= 9.106105D+00 MO Center= 2.7D-01, 1.1D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.010120 7 C s 39 -0.910890 2 C s 455 0.681886 16 F dxz 275 0.632763 10 C s 101 -0.627250 4 C s 180 0.569962 7 C s 271 0.559550 10 C s 362 -0.528147 13 C s 339 -0.502246 12 F dxz 77 0.480667 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114429D+00 MO Center= -9.1D-01, 3.5D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.589554 13 C s 97 -0.850878 4 C s 184 0.831618 7 C s 19 0.769303 1 F dxy 180 -0.665118 7 C s 43 0.574690 2 C s 185 -0.509786 7 C px 466 0.494197 17 H s 333 -0.464093 12 F s 188 -0.415622 7 C s Vector 407 Occ=0.000000D+00 E= 9.119232D+00 MO Center= -6.0D-01, 2.8D-01, -6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.189255 4 C s 19 -0.969444 1 F dxy 164 -0.780963 6 F dxy 358 -0.761164 13 C s 362 -0.752141 13 C s 275 0.722211 10 C s 271 0.570819 10 C s 77 -0.512048 3 F dxy 25 0.505453 1 F dxy 254 0.488443 9 F dyz Vector 408 Occ=0.000000D+00 E= 9.126096D+00 MO Center= 6.1D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.629721 4 C s 358 -1.572781 13 C s 271 1.319014 10 C s 93 0.658817 4 C s 354 0.626403 13 C s 362 -0.550536 13 C s 189 0.543669 7 C px 184 0.521557 7 C s 372 0.497356 13 C dxx 217 -0.464695 8 F s Vector 409 Occ=0.000000D+00 E= 9.133663D+00 MO Center= -2.8D-01, -1.9D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.311827 10 C s 101 1.041457 4 C s 362 -0.753881 13 C s 338 -0.707643 12 F dxy 188 -0.679906 7 C s 43 -0.627887 2 C s 39 -0.599572 2 C s 97 -0.575158 4 C s 223 -0.516890 8 F dxz 130 0.493368 5 F s Vector 410 Occ=0.000000D+00 E= 9.141004D+00 MO Center= 7.0D-01, 1.8D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.440677 10 C s 43 0.761678 2 C s 186 -0.732138 7 C py 309 -0.711407 11 F dxy 251 0.676025 9 F dxy 39 0.650313 2 C s 252 0.642686 9 F dxz 362 -0.617146 13 C s 225 0.601895 8 F dyz 101 -0.543604 4 C s Vector 411 Occ=0.000000D+00 E= 9.148245D+00 MO Center= 4.0D-01, -2.1D-01, 6.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.358415 13 C s 354 -0.911942 13 C s 184 -0.864488 7 C s 164 -0.663310 6 F dxy 188 0.623649 7 C s 271 -0.625611 10 C s 35 -0.591047 2 C s 339 -0.567817 12 F dxz 97 0.531812 4 C s 43 -0.486127 2 C s Vector 412 Occ=0.000000D+00 E= 9.149457D+00 MO Center= -3.4D-01, 2.8D-01, -4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.379947 4 C s 39 -0.738036 2 C s 43 -0.704700 2 C s 93 -0.651614 4 C s 77 -0.631560 3 F dxy 114 -0.530586 4 C dyy 35 0.509464 2 C s 20 0.483027 1 F dxz 19 -0.454153 1 F dxy 159 -0.444036 6 F s Vector 413 Occ=0.000000D+00 E= 9.162538D+00 MO Center= -6.1D-01, 7.6D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.673621 4 C s 39 -1.260887 2 C s 97 1.130887 4 C s 358 0.697343 13 C s 43 -0.666788 2 C s 42 -0.609299 2 C pz 338 -0.584655 12 F dxy 184 0.574580 7 C s 188 -0.555641 7 C s 19 -0.551663 1 F dxy Vector 414 Occ=0.000000D+00 E= 9.173514D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.861049 10 C s 267 -1.233808 10 C s 275 1.158396 10 C s 39 0.655991 2 C s 333 -0.574411 12 F s 304 -0.557858 11 F s 285 -0.517314 10 C dxx 288 -0.518721 10 C dyy 184 -0.482975 7 C s 425 0.478696 15 F dxy Vector 415 Occ=0.000000D+00 E= 9.183493D+00 MO Center= -3.4D-01, 1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.815032 7 C s 97 -1.414002 4 C s 100 -1.042697 4 C pz 358 -0.871627 13 C s 101 0.784766 4 C s 180 -0.741968 7 C s 273 0.705713 10 C py 188 -0.612398 7 C s 275 0.574066 10 C s 309 -0.568451 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186680D+00 MO Center= 1.9D-01, 6.6D-02, -1.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.325225 7 C s 271 -1.886382 10 C s 180 -1.443556 7 C s 97 -1.425393 4 C s 201 -0.808671 7 C dyy 198 -0.778272 7 C dxx 203 -0.762699 7 C dzz 272 0.741832 10 C px 339 0.683179 12 F dxz 312 0.650661 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216201D+00 MO Center= 1.2D-01, -1.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.977905 2 C s 358 -1.707742 13 C s 271 -1.649571 10 C s 97 1.157388 4 C s 186 -0.911256 7 C py 275 -0.779864 10 C s 187 0.758334 7 C pz 35 -0.742260 2 C s 254 -0.679337 9 F dyz 213 -0.640502 8 F s Vector 418 Occ=0.000000D+00 E= 9.222449D+00 MO Center= 2.6D-01, -4.5D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.568366 4 C s 271 2.441738 10 C s 188 2.360055 7 C s 101 -0.938123 4 C s 223 0.912126 8 F dxz 93 -0.823322 4 C s 155 -0.810634 6 F s 358 -0.790177 13 C s 275 -0.748574 10 C s 267 -0.726672 10 C s Vector 419 Occ=0.000000D+00 E= 9.226175D+00 MO Center= 6.5D-02, -1.6D-01, 5.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.646208 10 C s 97 -1.785029 4 C s 358 -1.486294 13 C s 101 1.080275 4 C s 275 -1.030846 10 C s 267 -1.000590 10 C s 242 0.811552 9 F s 213 -0.761564 8 F s 93 0.750442 4 C s 185 -0.748006 7 C px Vector 420 Occ=0.000000D+00 E= 9.241930D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.773988 10 C s 97 1.684961 4 C s 184 -1.490135 7 C s 275 -0.876964 10 C s 457 0.857577 16 F dyz 359 -0.738995 13 C px 399 -0.721587 14 F dyz 420 0.598098 15 F s 267 0.568267 10 C s 101 0.562627 4 C s Vector 421 Occ=0.000000D+00 E= 9.259462D+00 MO Center= 7.3D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.027847 7 C s 275 0.929739 10 C s 455 0.849030 16 F dxz 428 0.751018 15 F dyz 329 0.694666 12 F s 188 -0.627533 7 C s 396 0.575164 14 F dxy 399 -0.573352 14 F dyz 271 -0.554640 10 C s 300 -0.534405 11 F s Vector 422 Occ=0.000000D+00 E= 9.299382D+00 MO Center= -9.6D-01, 9.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.685395 2 C s 97 1.653687 4 C s 271 -1.124748 10 C s 93 -0.729436 4 C s 78 0.716498 3 F dxz 80 -0.704522 3 F dyz 275 0.694446 10 C s 40 0.640612 2 C px 184 -0.633561 7 C s 20 -0.595557 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307665D+00 MO Center= -1.1D+00, 2.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.116542 10 C s 184 -1.603350 7 C s 97 1.251795 4 C s 358 -1.246174 13 C s 20 -0.694279 1 F dxz 267 -0.577616 10 C s 225 0.557626 8 F dyz 180 0.542387 7 C s 19 -0.521691 1 F dxy 167 -0.476615 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318655D+00 MO Center= 1.8D-01, 1.3D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.627878 7 C s 39 -0.699685 2 C s 274 0.693660 10 C pz 341 -0.636154 12 F dyz 271 -0.597932 10 C s 180 -0.566470 7 C s 97 -0.552214 4 C s 187 0.532813 7 C pz 20 0.528699 1 F dxz 310 -0.520734 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340151D+00 MO Center= 4.4D-01, 1.9D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.125591 7 C s 97 1.047808 4 C s 341 -0.892140 12 F dyz 362 0.622245 13 C s 347 0.577335 12 F dyz 358 -0.571939 13 C s 101 -0.532404 4 C s 180 0.532544 7 C s 225 0.532039 8 F dyz 310 0.527107 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374005D+00 MO Center= 2.6D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.307856 7 C s 271 1.582784 10 C s 39 -1.556230 2 C s 358 -1.124906 13 C s 180 -0.999557 7 C s 310 0.839795 11 F dxz 267 -0.783955 10 C s 35 0.648359 2 C s 43 -0.572100 2 C s 399 -0.559464 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426218D+00 MO Center= 7.3D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.587077 10 C s 184 -2.197742 7 C s 97 -1.520864 4 C s 39 1.273695 2 C s 267 -1.185883 10 C s 180 1.040440 7 C s 310 -0.688722 11 F dxz 399 -0.682023 14 F dyz 358 0.623890 13 C s 198 0.556527 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432234D+00 MO Center= 1.1D-01, 2.9D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.180773 10 C s 101 1.168627 4 C s 184 1.025793 7 C s 275 -0.883602 10 C s 188 -0.871251 7 C s 289 -0.740836 10 C dyz 185 -0.721063 7 C px 55 -0.654397 2 C dxz 310 -0.637900 11 F dxz 115 0.594768 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.456083D+00 MO Center= 7.2D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.122292 4 C s 358 1.211520 13 C s 184 -1.130754 7 C s 222 -1.037881 8 F dxy 341 -0.969950 12 F dyz 271 -0.904339 10 C s 93 -0.890403 4 C s 228 0.712920 8 F dxy 347 0.669122 12 F dyz 188 0.596561 7 C s Vector 430 Occ=0.000000D+00 E= 9.514283D+00 MO Center= -5.2D-01, -1.4D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.753516 7 C s 275 -1.251506 10 C s 115 1.106883 4 C dyz 113 -0.843162 4 C dxz 39 -0.768394 2 C s 57 0.688890 2 C dyz 199 0.671766 7 C dxy 271 0.653041 10 C s 200 -0.641800 7 C dxz 55 -0.590408 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550040D+00 MO Center= -7.5D-01, 1.1D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.032804 4 C s 39 -1.973332 2 C s 188 1.919430 7 C s 184 -1.886311 7 C s 101 -1.167749 4 C s 358 -0.985388 13 C s 271 0.917626 10 C s 116 -0.872412 4 C dzz 58 0.776173 2 C dzz 165 -0.763752 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580313D+00 MO Center= 4.4D-01, 4.5D-01, -5.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.875184 10 C s 271 -1.195337 10 C s 101 -1.125288 4 C s 358 1.089195 13 C s 97 0.948745 4 C s 188 -0.877691 7 C s 286 -0.853858 10 C dxy 338 0.839550 12 F dxy 184 0.805735 7 C s 39 -0.759994 2 C s Vector 433 Occ=0.000000D+00 E= 9.603643D+00 MO Center= 3.3D-02, 2.3D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.546198 4 C s 39 -1.109157 2 C s 338 -0.812805 12 F dxy 225 -0.772436 8 F dyz 286 0.773506 10 C dxy 271 -0.756589 10 C s 202 0.705495 7 C dyz 112 -0.630417 4 C dxy 344 0.627089 12 F dxy 267 0.613337 10 C s Vector 434 Occ=0.000000D+00 E= 9.608485D+00 MO Center= -4.6D-01, -2.7D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.208400 4 C s 200 0.999855 7 C dxz 112 -0.918616 4 C dxy 113 0.827413 4 C dxz 93 -0.781390 4 C s 202 -0.714093 7 C dyz 289 -0.685605 10 C dyz 225 0.679347 8 F dyz 39 -0.658403 2 C s 252 -0.557678 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657157D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.351194 13 C s 373 -1.289155 13 C dxy 396 0.940661 14 F dxy 416 0.917121 15 F s 372 -0.881193 13 C dxx 402 -0.754352 14 F dxy 290 0.722864 10 C dzz 287 0.678204 10 C dxz 426 -0.630679 15 F dxz 419 -0.588058 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674496D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.220810 13 C dyz 455 1.015680 16 F dxz 289 0.864605 10 C dyz 399 -0.852998 14 F dyz 461 -0.853095 16 F dxz 445 0.822976 16 F s 387 -0.802217 14 F s 184 0.785149 7 C s 287 -0.721337 10 C dxz 405 0.712059 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737205D+00 MO Center= -4.6D-02, -7.1D-02, 5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.689128 13 C s 184 2.747474 7 C s 271 -2.384845 10 C s 275 2.271037 10 C s 97 -1.608110 4 C s 362 -1.527199 13 C s 39 1.490102 2 C s 375 -1.350618 13 C dyy 101 -1.306341 4 C s 445 1.260112 16 F s Vector 438 Occ=0.000000D+00 E= 9.756756D+00 MO Center= -5.9D-01, 2.9D-01, 5.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.716439 13 C s 39 -2.976901 2 C s 275 2.042071 10 C s 97 1.531736 4 C s 271 -1.448898 10 C s 362 -1.335377 13 C s 375 -1.314751 13 C dyy 68 -1.289266 3 F s 372 -1.243992 13 C dxx 387 1.117047 14 F s Vector 439 Occ=0.000000D+00 E= 9.775540D+00 MO Center= -1.3D+00, 1.6D+00, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.063955 1 F s 101 1.686663 4 C s 42 -1.619967 2 C pz 68 -1.626667 3 F s 100 -1.256585 4 C pz 38 -1.143197 2 C pz 43 -1.136807 2 C s 188 1.133173 7 C s 22 -1.120160 1 F dyz 57 -1.113282 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798407D+00 MO Center= 3.4D-01, -1.3D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.014946 11 F s 275 -1.747201 10 C s 362 1.672971 13 C s 188 -1.624654 7 C s 155 1.481300 6 F s 329 -1.422373 12 F s 273 1.312729 10 C py 126 -1.261149 5 F s 43 1.184680 2 C s 304 1.172068 11 F s Vector 441 Occ=0.000000D+00 E= 9.805104D+00 MO Center= 4.0D-01, 2.4D-01, 4.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.647956 12 F s 273 -1.796807 10 C py 126 -1.698985 5 F s 242 1.499373 9 F s 100 1.430516 4 C pz 331 -1.383004 12 F py 213 -1.252713 8 F s 186 -1.245594 7 C py 155 1.223626 6 F s 333 1.212049 12 F s Vector 442 Occ=0.000000D+00 E= 9.819530D+00 MO Center= 1.0D-01, -5.5D-02, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.557826 10 C s 126 2.053189 5 F s 300 1.755192 11 F s 416 1.466446 15 F s 272 -1.249886 10 C px 100 -1.229149 4 C pz 285 -1.173934 10 C dxx 101 -1.084945 4 C s 184 -1.086849 7 C s 288 -1.059831 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835141D+00 MO Center= 2.7D-01, -9.6D-01, -7.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.915187 8 F s 186 2.349928 7 C py 39 -1.858564 2 C s 271 -1.802254 10 C s 242 -1.652284 9 F s 97 1.600704 4 C s 215 1.509140 8 F py 155 1.231091 6 F s 201 -1.217823 7 C dyy 184 1.186488 7 C s Vector 444 Occ=0.000000D+00 E= 9.849873D+00 MO Center= -1.7D-01, -4.2D-01, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.969721 4 C s 155 1.951064 6 F s 387 1.696384 14 F s 360 1.536307 13 C py 116 -1.126860 4 C dzz 271 -1.124066 10 C s 68 1.104272 3 F s 445 -1.082262 16 F s 300 -1.056209 11 F s 389 0.954665 14 F py Vector 445 Occ=0.000000D+00 E= 9.857393D+00 MO Center= 7.2D-01, -1.8D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.381147 7 C s 242 2.651129 9 F s 358 -2.128350 13 C s 416 -1.978128 15 F s 187 1.692877 7 C pz 359 1.699361 13 C px 203 -1.352184 7 C dzz 101 -1.314688 4 C s 43 1.303346 2 C s 449 1.278931 16 F s Vector 446 Occ=0.000000D+00 E= 9.868460D+00 MO Center= 4.4D-01, -4.0D-01, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.135221 7 C s 184 -1.705432 7 C s 213 -1.704160 8 F s 445 1.660728 16 F s 271 1.537891 10 C s 242 -1.294553 9 F s 300 1.219450 11 F s 362 -1.046055 13 C s 201 0.983673 7 C dyy 39 0.978044 2 C s Vector 447 Occ=0.000000D+00 E= 9.878278D+00 MO Center= 7.0D-01, -2.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.489856 10 C s 275 -2.172060 10 C s 97 -2.152473 4 C s 300 1.875054 11 F s 387 1.838945 14 F s 329 1.452173 12 F s 155 -1.349168 6 F s 285 -1.316256 10 C dxx 272 -1.287759 10 C px 358 -1.234395 13 C s Vector 448 Occ=0.000000D+00 E= 2.298670D+01 MO Center= -8.5D-01, 1.1D+00, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.536388 10 C s 64 5.468865 3 F s 101 -4.737242 4 C s 188 4.223023 7 C s 6 -4.179407 1 F s 68 3.806175 3 F s 10 -3.011240 1 F s 383 2.812923 14 F s 362 2.633828 13 C s 43 2.429504 2 C s Vector 449 Occ=0.000000D+00 E= 2.302361D+01 MO Center= 1.2D+00, 3.7D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.811173 15 F s 416 5.066542 15 F s 441 -3.827853 16 F s 445 -2.798871 16 F s 424 -2.752131 15 F dxx 427 -2.738183 15 F dyy 429 -2.749031 15 F dzz 275 -2.491417 10 C s 296 2.400904 11 F s 433 -2.329676 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305896D+01 MO Center= 1.8D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.571126 14 F s 101 -4.947165 4 C s 387 4.192443 14 F s 441 -3.299642 16 F s 412 -2.688624 15 F s 64 -2.630953 3 F s 6 2.514309 1 F s 445 -2.396019 16 F s 395 -2.252626 14 F dxx 398 -2.257869 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316904D+01 MO Center= -1.7D-01, -2.6D-01, -9.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.391304 6 F s 296 4.307367 11 F s 155 4.181729 6 F s 188 -3.395226 7 C s 300 3.350235 11 F s 64 -2.985541 3 F s 101 2.872370 4 C s 122 -2.225766 5 F s 163 -2.187826 6 F dxx 168 -2.192343 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.323921D+01 MO Center= -3.6D-02, 5.9D-02, -9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.906661 9 F s 242 4.372739 9 F s 6 3.745332 1 F s 209 -3.603290 8 F s 213 -3.242758 8 F s 10 2.769684 1 F s 43 2.668998 2 C s 64 2.327844 3 F s 250 -2.030610 9 F dxx 253 -2.027467 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327163D+01 MO Center= 3.3D-01, 2.2D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.559255 11 F s 300 4.015591 11 F s 64 3.243126 3 F s 325 -3.174372 12 F s 329 -2.813252 12 F s 151 -2.735748 6 F s 43 2.659028 2 C s 122 2.618070 5 F s 68 2.592319 3 F s 126 2.483950 5 F s Vector 454 Occ=0.000000D+00 E= 2.330584D+01 MO Center= -1.3D-01, -2.0D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.803028 1 F s 209 3.672051 8 F s 383 3.608931 14 F s 275 -3.548159 10 C s 213 3.340393 8 F s 10 3.256355 1 F s 441 3.145737 16 F s 387 2.958269 14 F s 362 2.695329 13 C s 188 2.549077 7 C s Vector 455 Occ=0.000000D+00 E= 2.337565D+01 MO Center= -3.7D-03, -8.4D-02, 7.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.923621 16 F s 445 4.101130 16 F s 383 3.209833 14 F s 238 3.165911 9 F s 6 -2.981243 1 F s 242 2.937956 9 F s 362 2.727866 13 C s 387 2.694364 14 F s 10 -2.369767 1 F s 209 -2.316261 8 F s Vector 456 Occ=0.000000D+00 E= 2.348532D+01 MO Center= 3.2D-03, -5.7D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.654583 7 C s 101 -10.417651 4 C s 275 -7.882768 10 C s 209 4.099948 8 F s 122 -3.949648 5 F s 238 3.830395 9 F s 126 -3.449232 5 F s 213 3.401988 8 F s 242 3.133218 9 F s 325 -2.857851 12 F s Vector 457 Occ=0.000000D+00 E= 2.351848D+01 MO Center= -2.5D-01, -1.4D-01, -2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.321302 10 C s 101 10.806240 4 C s 43 -6.447735 2 C s 122 4.992647 5 F s 126 4.725087 5 F s 362 4.466078 13 C s 325 -4.046394 12 F s 329 -3.773462 12 F s 188 3.194612 7 C s 151 3.072678 6 F s Vector 458 Occ=0.000000D+00 E= 2.355041D+01 MO Center= 5.9D-01, 7.0D-02, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.255713 7 C s 275 6.443771 10 C s 362 -6.159367 13 C s 325 4.672140 12 F s 329 4.485984 12 F s 184 -3.999924 7 C s 209 3.697941 8 F s 213 3.685979 8 F s 242 3.453852 9 F s 238 3.434662 9 F s Vector 459 Occ=0.000000D+00 E= 3.558390D+01 MO Center= -8.3D-01, 3.3D-01, -7.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.714566 2 C s 97 6.860705 4 C s 184 6.101450 7 C s 35 3.361180 2 C s 358 3.257919 13 C s 271 3.234958 10 C s 31 -3.031945 2 C s 56 -2.279112 2 C dyy 93 2.289303 4 C s 53 -2.249506 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579174D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.064654 10 C s 39 -7.920007 2 C s 358 6.211401 13 C s 184 3.897882 7 C s 263 -2.864747 10 C s 267 2.678515 10 C s 290 -2.596242 10 C dzz 31 2.527023 2 C s 354 2.472672 13 C s 97 -2.446036 4 C s Vector 461 Occ=0.000000D+00 E= 3.601130D+01 MO Center= -2.5D-01, -8.1D-02, 3.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.367420 13 C s 97 -8.813309 4 C s 39 8.122760 2 C s 184 -3.759885 7 C s 350 -3.090109 13 C s 375 -2.908208 13 C dyy 377 -2.910180 13 C dzz 372 -2.880047 13 C dxx 89 2.521513 4 C s 111 2.433071 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635704D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.748210 4 C s 358 8.193841 13 C s 184 -6.856669 7 C s 39 -5.500028 2 C s 271 -5.216596 10 C s 89 -3.162915 4 C s 116 -3.025902 4 C dzz 114 -2.955174 4 C dyy 111 -2.918430 4 C dxx 93 2.412350 4 C s Vector 463 Occ=0.000000D+00 E= 3.638675D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.283448 7 C s 271 -11.958886 10 C s 358 4.776018 13 C s 39 -3.330218 2 C s 176 -3.231291 7 C s 97 -3.156792 4 C s 201 -3.138350 7 C dyy 198 -3.111131 7 C dxx 203 -3.070575 7 C dzz 263 3.067047 10 C s Vector 464 Occ=0.000000D+00 E= 8.517965D+01 MO Center= -8.3D-01, 1.2D+00, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.984434 10 C s 101 4.241908 4 C s 188 -3.627160 7 C s 64 -3.546695 3 F s 68 -3.449890 3 F s 60 2.880235 3 F s 6 2.674208 1 F s 10 2.667748 1 F s 362 -2.522683 13 C s 43 -2.215476 2 C s Vector 465 Occ=0.000000D+00 E= 8.529108D+01 MO Center= 1.0D+00, 5.2D-02, 2.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.058318 15 F s 412 3.876233 15 F s 408 -3.170156 15 F s 275 -3.139818 10 C s 445 -2.691511 16 F s 441 -2.608532 16 F s 437 2.140140 16 F s 188 2.074074 7 C s 407 2.075005 15 F s 300 1.745856 11 F s Vector 466 Occ=0.000000D+00 E= 8.542221D+01 MO Center= 2.8D-01, -5.3D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.062306 4 C s 387 -3.746505 14 F s 383 -3.544209 14 F s 379 2.903000 14 F s 416 2.161526 15 F s 43 -2.137435 2 C s 412 2.051843 15 F s 445 1.983213 16 F s 441 1.958013 16 F s 378 -1.897406 14 F s Vector 467 Occ=0.000000D+00 E= 8.579061D+01 MO Center= -2.1D-01, -2.4D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.706090 6 F s 151 3.377355 6 F s 300 2.903339 11 F s 147 -2.763173 6 F s 296 2.642911 11 F s 188 -2.472188 7 C s 292 -2.163580 11 F s 101 1.951451 4 C s 68 -1.845995 3 F s 64 -1.819327 3 F s Vector 468 Occ=0.000000D+00 E= 8.609918D+01 MO Center= -3.0D-01, 4.2D-01, -8.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.468821 9 F s 43 3.224680 2 C s 10 2.872960 1 F s 6 2.699080 1 F s 238 2.710545 9 F s 68 2.350304 3 F s 234 -2.274523 9 F s 2 -2.176395 1 F s 213 -2.176395 8 F s 64 2.069694 3 F s Vector 469 Occ=0.000000D+00 E= 8.620520D+01 MO Center= 4.5D-01, 9.5D-03, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.547693 11 F s 296 2.821186 11 F s 329 -2.575833 12 F s 43 2.449177 2 C s 292 -2.349676 11 F s 155 -2.292733 6 F s 126 2.124586 5 F s 325 -2.019023 12 F s 68 1.938602 3 F s 213 1.939764 8 F s Vector 470 Occ=0.000000D+00 E= 8.637410D+01 MO Center= -5.6D-02, -2.6D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.914965 10 C s 213 -3.406613 8 F s 10 -3.042162 1 F s 209 -2.622726 8 F s 362 -2.587662 13 C s 6 -2.512025 1 F s 188 -2.367173 7 C s 387 -2.251864 14 F s 205 2.193938 8 F s 2 2.075298 1 F s Vector 471 Occ=0.000000D+00 E= 8.655019D+01 MO Center= 1.7D-01, -2.1D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.073087 16 F s 441 3.469286 16 F s 362 3.017323 13 C s 242 2.873627 9 F s 437 -2.830609 16 F s 387 2.515582 14 F s 238 2.221932 9 F s 383 2.159189 14 F s 188 2.101234 7 C s 101 -2.059065 4 C s Vector 472 Occ=0.000000D+00 E= 8.692010D+01 MO Center= 1.9D-02, -5.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.287053 7 C s 101 -9.962938 4 C s 275 -7.831898 10 C s 126 -3.059834 5 F s 213 2.993643 8 F s 242 2.673358 9 F s 209 2.610653 8 F s 122 -2.484653 5 F s 238 2.378549 9 F s 329 -2.220599 12 F s Vector 473 Occ=0.000000D+00 E= 8.706617D+01 MO Center= -1.3D-01, -4.1D-02, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.522424 10 C s 101 10.749244 4 C s 43 -5.909660 2 C s 362 4.733793 13 C s 126 4.161715 5 F s 329 -3.786592 12 F s 122 3.102674 5 F s 325 -2.867339 12 F s 118 -2.585574 5 F s 271 2.586068 10 C s Vector 474 Occ=0.000000D+00 E= 8.721337D+01 MO Center= 4.6D-01, -8.0D-02, -3.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.749786 7 C s 362 -5.424307 13 C s 275 4.943149 10 C s 184 -3.925442 7 C s 329 3.826899 12 F s 213 3.506858 8 F s 242 3.405456 9 F s 43 -3.251330 2 C s 325 2.743592 12 F s 126 2.591689 5 F s center of mass -------------- x = 0.03778661 y = -0.00319024 z = 0.03244593 moments of inertia (a.u.) ------------------ 3447.400415293204 320.542753608147 -778.330010366280 320.542753608147 3950.602173322769 224.730049734288 -778.330010366280 224.730049734288 2945.542410982538 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.684712 -1.178603 -1.178603 1.672495 1 0 1 0 0.110200 -0.346008 -0.346008 0.802215 1 0 0 1 -0.077623 -1.299067 -1.299067 2.520512 2 2 0 0 -60.255957 -449.517014 -449.517014 838.778070 2 1 1 0 -1.518766 79.299417 79.299417 -160.117600 2 1 0 1 1.939185 -189.318683 -189.318683 380.576551 2 0 2 0 -65.706835 -324.330911 -324.330911 582.954988 2 0 1 1 -0.605135 54.969230 54.969230 -110.543594 2 0 0 2 -65.196896 -565.034142 -565.034142 1064.871387 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.991821 3.437702 0.268902 -0.000013 0.000028 -0.000022 2 C -3.272941 2.241939 -1.970540 -0.000086 -0.000051 0.000021 3 F -2.052539 3.572057 -3.777744 0.000056 -0.000006 0.000009 4 C -2.222898 -0.475834 -1.826563 -0.000018 -0.000152 -0.000152 5 F -3.416235 -1.670609 0.094634 0.000006 0.000056 0.000081 6 F -2.907424 -1.618802 -4.016092 0.000006 -0.000012 0.000052 7 C 0.680548 -0.935178 -1.559976 -0.000066 0.000147 -0.000104 8 F 1.010707 -3.466253 -1.574797 0.000094 -0.000007 -0.000081 9 F 1.809363 0.037282 -3.628931 -0.000063 0.000105 0.000020 10 C 2.176474 0.141172 0.756601 0.000220 -0.000127 0.000116 11 F 4.582660 -0.648042 0.448233 -0.000115 -0.000095 0.000063 12 F 2.134141 2.683877 0.650029 0.000055 -0.000007 -0.000062 13 C 1.362960 -0.668307 3.469064 -0.000130 0.000100 0.000008 14 F 1.217619 -3.178576 3.651004 0.000022 -0.000007 -0.000002 15 F 3.098059 0.165709 5.100374 0.000016 0.000024 0.000014 16 F -0.861673 0.335301 4.089308 0.000002 -0.000002 0.000019 17 H -5.278067 2.132658 -2.435285 0.000016 0.000006 0.000019 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.39 | ---------------------------------------- | WALL | 0.01 | 4.43 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -1289.81925656 -1.8D-06 0.00011 0.00003 0.00146 0.00350 314.0 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35163 -0.00001 2 Stretch 2 3 1.35169 0.00002 3 Stretch 2 4 1.54368 -0.00001 4 Stretch 2 17 1.09073 -0.00002 5 Stretch 4 5 1.35355 0.00003 6 Stretch 4 6 1.35628 -0.00004 7 Stretch 4 7 1.56193 0.00002 8 Stretch 7 8 1.35076 0.00002 9 Stretch 7 9 1.34919 -0.00000 10 Stretch 7 10 1.56648 0.00011 11 Stretch 10 11 1.34994 -0.00009 12 Stretch 10 12 1.34691 -0.00001 13 Stretch 10 13 1.55856 0.00003 14 Stretch 13 14 1.33408 0.00001 15 Stretch 13 15 1.33530 0.00003 16 Stretch 13 16 1.33253 0.00000 17 Bend 1 2 3 108.90200 -0.00001 18 Bend 1 2 4 110.68748 0.00004 19 Bend 1 2 17 109.24318 -0.00002 20 Bend 2 4 5 107.71715 -0.00002 21 Bend 2 4 6 106.09149 0.00000 22 Bend 2 4 7 120.23385 0.00001 23 Bend 3 2 4 110.37023 -0.00004 24 Bend 3 2 17 109.44297 0.00002 25 Bend 4 2 17 108.17392 0.00001 26 Bend 4 7 8 106.32128 -0.00001 27 Bend 4 7 9 107.62979 -0.00001 28 Bend 4 7 10 120.74321 0.00005 29 Bend 5 4 6 107.98362 0.00001 30 Bend 5 4 7 108.56591 -0.00001 31 Bend 6 4 7 105.69270 -0.00000 32 Bend 7 10 11 105.63850 -0.00001 33 Bend 7 10 12 108.78786 -0.00003 34 Bend 7 10 13 118.76391 0.00005 35 Bend 8 7 9 108.43497 0.00001 36 Bend 8 7 10 107.44113 -0.00002 37 Bend 9 7 10 105.82023 -0.00001 38 Bend 10 13 14 110.85812 -0.00001 39 Bend 10 13 15 108.33780 -0.00001 40 Bend 10 13 16 111.18155 0.00002 41 Bend 11 10 12 108.64386 0.00002 42 Bend 11 10 13 106.66817 -0.00001 43 Bend 12 10 13 107.97064 -0.00001 44 Bend 14 13 15 108.78947 0.00001 45 Bend 14 13 16 109.15606 0.00000 46 Bend 15 13 16 108.45186 -0.00001 47 Torsion 1 2 4 5 56.17837 -0.00000 48 Torsion 1 2 4 6 171.61380 0.00000 49 Torsion 1 2 4 7 -68.78558 0.00001 50 Torsion 2 4 7 8 -177.87185 0.00001 51 Torsion 2 4 7 9 -61.84436 0.00000 52 Torsion 2 4 7 10 59.61162 0.00002 53 Torsion 3 2 4 5 176.81487 -0.00002 54 Torsion 3 2 4 6 -67.74970 -0.00001 55 Torsion 3 2 4 7 51.85092 -0.00000 56 Torsion 4 7 10 11 178.23837 -0.00005 57 Torsion 4 7 10 12 -65.28150 -0.00005 58 Torsion 4 7 10 13 58.67125 -0.00005 59 Torsion 5 4 2 17 -63.47524 -0.00001 60 Torsion 5 4 7 8 57.56488 0.00002 61 Torsion 5 4 7 9 173.59236 0.00002 62 Torsion 5 4 7 10 -64.95166 0.00003 63 Torsion 6 4 2 17 51.96019 -0.00000 64 Torsion 6 4 7 8 -58.07217 0.00002 65 Torsion 6 4 7 9 57.95531 0.00001 66 Torsion 6 4 7 10 179.41129 0.00002 67 Torsion 7 4 2 17 171.56081 0.00000 68 Torsion 7 10 13 14 51.84750 0.00001 69 Torsion 7 10 13 15 171.14941 0.00001 70 Torsion 7 10 13 16 -69.77007 0.00000 71 Torsion 8 7 10 11 56.26051 -0.00005 72 Torsion 8 7 10 12 172.74064 -0.00005 73 Torsion 8 7 10 13 -63.30661 -0.00005 74 Torsion 9 7 10 11 -59.43177 -0.00004 75 Torsion 9 7 10 12 57.04836 -0.00004 76 Torsion 9 7 10 13 -178.99889 -0.00004 77 Torsion 11 10 13 14 -67.18818 0.00001 78 Torsion 11 10 13 15 52.11372 0.00000 79 Torsion 11 10 13 16 171.19424 0.00000 80 Torsion 12 10 13 14 176.20051 0.00000 81 Torsion 12 10 13 15 -64.49759 -0.00000 82 Torsion 12 10 13 16 54.58293 -0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 314.3 Time prior to 1st pass: 314.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192221661 -2.78D+03 8.86D-05 2.19D-04 316.1 d= 0,ls=0.0,diis 2 -1289.8192586163 -3.65D-05 5.26D-06 2.87D-06 318.0 d= 0,ls=0.0,diis 3 -1289.8192588329 -2.17D-07 1.90D-06 1.87D-06 319.9 Total DFT energy = -1289.819258832854 One electron energy = -4755.633361075885 Coulomb energy = 2119.319078800556 Exchange-Corr. energy = -142.667265208936 Nuclear repulsion energy = 1489.162288651410 Numeric. integr. density = 130.000014245556 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475953D+01 MO Center= -4.6D-01, 1.7D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548721 16 F s 437 0.466794 16 F s 445 0.028103 16 F s Vector 2 Occ=2.000000D+00 E=-2.475952D+01 MO Center= 6.5D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548714 14 F s 379 0.466837 14 F s 387 0.027507 14 F s Vector 3 Occ=2.000000D+00 E=-2.475764D+01 MO Center= 1.6D+00, 9.3D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466896 15 F s 416 0.026364 15 F s 275 -0.026206 10 C s Vector 4 Occ=2.000000D+00 E=-2.475696D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056484 10 C s 329 0.031921 12 F s 362 -0.028586 13 C s Vector 5 Occ=2.000000D+00 E=-2.475607D+01 MO Center= -1.8D+00, -8.9D-01, 4.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466702 5 F s 101 0.057814 4 C s 126 0.031652 5 F s 43 -0.028646 2 C s Vector 6 Occ=2.000000D+00 E=-2.475411D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.042719 10 C s 300 0.029770 11 F s Vector 7 Occ=2.000000D+00 E=-2.475307D+01 MO Center= 5.3D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548751 8 F s 205 0.466712 8 F s 188 0.052753 7 C s 213 0.031669 8 F s Vector 8 Occ=2.000000D+00 E=-2.475287D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548737 6 F s 147 0.466785 6 F s 101 0.045023 4 C s 155 0.029515 6 F s Vector 9 Occ=2.000000D+00 E=-2.475280D+01 MO Center= 9.6D-01, 1.6D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051895 7 C s 242 0.031630 9 F s Vector 10 Occ=2.000000D+00 E=-2.474148D+01 MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466837 1 F s 10 0.027121 1 F s Vector 11 Occ=2.000000D+00 E=-2.474094D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548723 3 F s 60 0.466890 3 F s 68 0.026123 3 F s Vector 12 Occ=2.000000D+00 E=-1.047924D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100171 13 C s 377 -0.026073 13 C dzz 375 -0.025311 13 C dyy 372 -0.025080 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042384D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556480 10 C s 263 0.445823 10 C s 175 0.100465 7 C s 271 0.100456 10 C s 176 0.080575 7 C s 290 -0.027097 10 C dzz 285 -0.025680 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042334D+01 MO Center= 3.8D-01, -4.8D-01, -7.9D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556456 7 C s 176 0.445748 7 C s 184 0.100115 7 C s 262 -0.100532 10 C s 263 -0.080436 10 C s 198 -0.026457 7 C dxx 203 -0.025898 7 C dzz 201 -0.025318 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041644D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452982 4 C s 97 0.106042 4 C s 111 -0.027080 4 C dxx 114 -0.026877 4 C dyy 116 -0.026261 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039498D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453141 2 C s 39 0.091726 2 C s Vector 17 Occ=2.000000D+00 E=-1.368276D+00 MO Center= 7.0D-01, -3.7D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280533 16 F s 383 0.275320 14 F s 412 0.275154 15 F s 445 0.216953 16 F s 387 0.213626 14 F s 354 0.210233 13 C s 416 0.207530 15 F s 296 0.097602 11 F s 325 0.098040 12 F s 437 -0.094660 16 F s Vector 18 Occ=2.000000D+00 E=-1.341364D+00 MO Center= 1.1D-01, -4.9D-01, -7.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241781 9 F s 209 0.239321 8 F s 242 0.200235 9 F s 213 0.198955 8 F s 151 0.196393 6 F s 122 0.188829 5 F s 155 0.162152 6 F s 126 0.156489 5 F s 180 0.150956 7 C s 296 0.149902 11 F s Vector 19 Occ=2.000000D+00 E=-1.326592D+00 MO Center= 6.7D-02, -9.1D-04, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262484 12 F s 296 -0.255270 11 F s 122 0.249315 5 F s 151 0.227205 6 F s 329 -0.205353 12 F s 300 -0.200831 11 F s 126 0.196935 5 F s 155 0.181665 6 F s 101 0.140832 4 C s 267 -0.127606 10 C s Vector 20 Occ=2.000000D+00 E=-1.312483D+00 MO Center= 1.5D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263384 8 F s 238 0.237264 9 F s 325 -0.217595 12 F s 6 -0.204438 1 F s 213 0.195178 8 F s 64 -0.185080 3 F s 242 0.181665 9 F s 329 -0.159423 12 F s 10 -0.155378 1 F s 296 -0.151342 11 F s Vector 21 Occ=2.000000D+00 E=-1.304760D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.305729 3 F s 6 0.301317 1 F s 68 0.225957 3 F s 10 0.223283 1 F s 122 -0.208979 5 F s 151 -0.171985 6 F s 126 -0.152842 5 F s 238 0.138864 9 F s 35 0.124139 2 C s 155 -0.122560 6 F s Vector 22 Occ=2.000000D+00 E=-1.278855D+00 MO Center= 4.1D-01, -3.9D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.397141 16 F s 383 -0.334382 14 F s 445 0.278270 16 F s 387 -0.229682 14 F s 296 -0.177365 11 F s 325 0.153034 12 F s 437 -0.131408 16 F s 300 -0.124784 11 F s 379 0.110423 14 F s 329 0.106485 12 F s Vector 23 Occ=2.000000D+00 E=-1.274161D+00 MO Center= 1.1D+00, -3.4D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470078 15 F s 416 0.328272 15 F s 383 -0.285894 14 F s 387 -0.204700 14 F s 441 -0.160195 16 F s 408 -0.155133 15 F s 445 -0.113311 16 F s 275 -0.106856 10 C s 407 -0.100821 15 F s 379 0.094641 14 F s Vector 24 Occ=2.000000D+00 E=-1.268498D+00 MO Center= -1.5D-01, -5.9D-01, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.276841 6 F s 209 -0.257778 8 F s 238 0.232052 9 F s 122 -0.228967 5 F s 155 0.207523 6 F s 213 -0.191606 8 F s 242 0.176003 9 F s 126 -0.168419 5 F s 296 -0.159232 11 F s 325 0.143640 12 F s Vector 25 Occ=2.000000D+00 E=-1.264723D+00 MO Center= 4.1D-01, -1.5D-02, 6.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.316976 11 F s 325 -0.275370 12 F s 151 0.236190 6 F s 300 0.226853 11 F s 122 -0.213725 5 F s 329 -0.199379 12 F s 441 0.182314 16 F s 155 0.161912 6 F s 126 -0.153066 5 F s 445 0.129767 16 F s Vector 26 Occ=2.000000D+00 E=-1.261052D+00 MO Center= 3.6D-01, -5.5D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.323530 9 F s 209 0.321038 8 F s 213 0.235649 8 F s 242 -0.236398 9 F s 122 -0.197511 5 F s 325 0.186128 12 F s 151 0.177619 6 F s 296 -0.165639 11 F s 126 -0.147210 5 F s 329 0.140163 12 F s Vector 27 Occ=2.000000D+00 E=-1.249229D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400789 3 F s 6 0.393496 1 F s 68 -0.277310 3 F s 10 0.274556 1 F s 151 0.133494 6 F s 60 0.132010 3 F s 2 -0.129764 1 F s 122 -0.128061 5 F s 155 0.098139 6 F s 126 -0.097020 5 F s Vector 28 Occ=2.000000D+00 E=-8.604153D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288563 7 C s 267 0.265570 10 C s 93 0.243544 4 C s 275 -0.189790 10 C s 101 -0.156618 4 C s 43 0.150023 2 C s 362 0.146079 13 C s 354 0.135848 13 C s 209 -0.121414 8 F s 35 0.120799 2 C s Vector 29 Occ=2.000000D+00 E=-8.215634D-01 MO Center= -3.0D-01, 1.3D-01, -8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275002 4 C s 267 -0.254284 10 C s 35 0.240923 2 C s 354 -0.218607 13 C s 101 -0.183771 4 C s 275 0.174635 10 C s 151 -0.119616 6 F s 296 0.108388 11 F s 122 -0.104841 5 F s 155 -0.102522 6 F s Vector 30 Occ=2.000000D+00 E=-7.756341D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.323055 7 C s 180 0.294125 7 C s 35 -0.254032 2 C s 354 -0.249124 13 C s 362 0.199825 13 C s 238 -0.114614 9 F s 209 -0.113263 8 F s 270 -0.111827 10 C pz 213 -0.104717 8 F s 412 0.104130 15 F s Vector 31 Occ=2.000000D+00 E=-7.337687D-01 MO Center= 4.0D-02, -2.9D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.465011 10 C s 101 -0.343990 4 C s 362 -0.314656 13 C s 354 0.241401 13 C s 43 0.219693 2 C s 267 -0.200863 10 C s 35 -0.199740 2 C s 93 0.182975 4 C s 181 -0.123944 7 C px 412 -0.098865 15 F s Vector 32 Occ=2.000000D+00 E=-6.962090D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452353 7 C s 101 0.416255 4 C s 275 0.347276 10 C s 93 -0.170296 4 C s 180 0.168195 7 C s 362 -0.157693 13 C s 43 -0.148646 2 C s 354 0.141298 13 C s 267 -0.137699 10 C s 35 0.127491 2 C s Vector 33 Occ=2.000000D+00 E=-6.636028D-01 MO Center= -3.1D-03, -9.6D-02, 4.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.283495 4 C s 188 -0.254625 7 C s 275 0.196240 10 C s 43 -0.187427 2 C s 270 0.132083 10 C pz 357 -0.117632 13 C pz 94 0.112421 4 C px 35 0.110224 2 C s 125 0.109509 5 F pz 93 -0.107466 4 C s Vector 34 Occ=2.000000D+00 E=-6.538796D-01 MO Center= 8.7D-01, -1.4D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197744 7 C s 362 -0.194236 13 C s 275 0.148178 10 C s 413 0.133959 15 F px 415 0.116957 15 F pz 268 -0.113950 10 C px 412 0.112265 15 F s 357 -0.110807 13 C pz 416 0.106771 15 F s 327 0.105681 12 F py Vector 35 Occ=2.000000D+00 E=-6.514702D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333357 7 C s 275 -0.281123 10 C s 442 0.188136 16 F px 327 -0.143092 12 F py 446 0.141303 16 F px 385 -0.136713 14 F py 356 0.134687 13 C py 438 0.130877 16 F px 362 0.123771 13 C s 445 -0.123634 16 F s Vector 36 Occ=2.000000D+00 E=-6.406522D-01 MO Center= -3.1D-01, -4.1D-01, -2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.398765 4 C s 43 -0.276955 2 C s 211 -0.162333 8 F py 125 0.132855 5 F pz 215 -0.128726 8 F py 97 0.128033 4 C s 385 0.122916 14 F py 442 -0.120325 16 F px 182 0.115757 7 C py 207 -0.112773 8 F py Vector 37 Occ=2.000000D+00 E=-6.339851D-01 MO Center= -1.4D-01, 1.6D-01, -3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.337467 7 C s 275 -0.326804 10 C s 9 -0.130802 1 F pz 37 0.130414 2 C py 184 0.127868 7 C s 39 -0.119456 2 C s 95 -0.116950 4 C py 385 0.115933 14 F py 13 -0.106027 1 F pz 356 -0.097393 13 C py Vector 38 Occ=2.000000D+00 E=-6.309832D-01 MO Center= -3.8D-01, -2.0D-01, 9.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.184265 4 C s 96 -0.152817 4 C pz 154 0.117906 6 F pz 413 0.116579 15 F px 153 0.115155 6 F py 123 -0.107077 5 F px 355 -0.106121 13 C px 415 0.104583 15 F pz 416 0.101844 15 F s 92 -0.101318 4 C pz Vector 39 Occ=2.000000D+00 E=-6.132358D-01 MO Center= -2.8D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.219902 10 C s 67 0.126046 3 F pz 183 0.110795 7 C pz 124 -0.110218 5 F py 327 0.109363 12 F py 154 0.105915 6 F pz 38 -0.104898 2 C pz 362 -0.102373 13 C s 43 -0.100959 2 C s 68 -0.100982 3 F s Vector 40 Occ=2.000000D+00 E=-6.088944D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225137 11 F px 301 0.165593 11 F px 293 0.155241 11 F px 268 -0.153982 10 C px 101 -0.138121 4 C s 327 -0.134138 12 F py 300 0.125365 11 F s 275 0.119225 10 C s 43 0.110801 2 C s 264 -0.101999 10 C px Vector 41 Occ=2.000000D+00 E=-6.012279D-01 MO Center= -6.3D-02, -1.0D-01, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227204 4 C s 241 -0.183360 9 F pz 211 0.181560 8 F py 188 -0.148034 7 C s 9 0.137252 1 F pz 245 -0.134535 9 F pz 182 -0.130722 7 C py 215 0.129602 8 F py 275 -0.129735 10 C s 237 -0.126558 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893514D-01 MO Center= -8.4D-01, 7.1D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192877 2 C px 67 0.169060 3 F pz 7 0.153371 1 F px 43 -0.150605 2 C s 71 0.134589 3 F pz 39 -0.130702 2 C s 11 0.129783 1 F px 32 0.130352 2 C px 211 0.126668 8 F py 188 -0.120681 7 C s Vector 43 Occ=2.000000D+00 E=-5.872812D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197035 7 C s 9 -0.175967 1 F pz 38 0.164234 2 C pz 65 0.141149 3 F px 154 0.140930 6 F pz 275 -0.140447 10 C s 8 -0.132648 1 F py 13 -0.131774 1 F pz 96 -0.127383 4 C pz 5 -0.121019 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287208D-01 MO Center= 1.2D+00, -9.1D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343485 10 C s 188 -0.266389 7 C s 101 0.200468 4 C s 326 0.194789 12 F px 362 -0.181488 13 C s 330 0.171294 12 F px 415 -0.162839 15 F pz 298 0.159687 11 F py 302 0.137640 11 F py 322 0.136616 12 F px Vector 45 Occ=2.000000D+00 E=-5.222722D-01 MO Center= -2.9D-03, -4.1D-01, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.211678 4 C s 444 0.167260 16 F pz 299 0.159612 11 F pz 43 -0.157232 2 C s 152 -0.156114 6 F px 448 0.151333 16 F pz 239 -0.143393 9 F px 123 -0.142000 5 F px 303 0.138897 11 F pz 127 -0.130357 5 F px Vector 46 Occ=2.000000D+00 E=-5.152420D-01 MO Center= 8.4D-02, -3.8D-01, 9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.505435 7 C s 101 -0.320660 4 C s 275 -0.239652 10 C s 384 -0.196621 14 F px 388 -0.164869 14 F px 444 0.161569 16 F pz 278 0.146238 10 C pz 328 0.144740 12 F pz 380 -0.136950 14 F px 443 -0.137587 16 F py Vector 47 Occ=2.000000D+00 E=-5.148613D-01 MO Center= 7.1D-01, -4.3D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.219060 14 F pz 414 -0.190299 15 F py 390 0.182065 14 F pz 275 -0.180665 10 C s 443 -0.178440 16 F py 418 -0.160837 15 F py 382 0.152566 14 F pz 447 -0.148455 16 F py 444 -0.145691 16 F pz 410 -0.132706 15 F py Vector 48 Occ=2.000000D+00 E=-5.066345D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192159 14 F px 153 0.171139 6 F py 388 0.164805 14 F px 157 0.148303 6 F py 8 0.139191 1 F py 380 0.134269 14 F px 12 0.122747 1 F py 149 0.119089 6 F py 124 0.112986 5 F py 212 0.110150 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014052D-01 MO Center= -5.5D-02, 2.9D-01, 8.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413044 4 C s 188 -0.405645 7 C s 328 0.235778 12 F pz 189 0.210874 7 C px 332 0.208625 12 F pz 102 0.179430 4 C px 324 0.164960 12 F pz 124 -0.158612 5 F py 123 0.136539 5 F px 8 -0.134703 1 F py Vector 50 Occ=2.000000D+00 E=-4.926684D-01 MO Center= 1.3D-01, 7.9D-02, 9.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.276782 7 C s 101 -0.198831 4 C s 66 -0.159000 3 F py 210 0.152630 8 F px 328 -0.147999 12 F pz 70 -0.139900 3 F py 332 -0.130800 12 F pz 214 0.128502 8 F px 443 -0.113569 16 F py 386 -0.112178 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875494D-01 MO Center= -8.3D-01, -4.0D-01, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.486999 10 C s 188 -0.396239 7 C s 101 0.330133 4 C s 362 -0.254086 13 C s 123 -0.196978 5 F px 152 0.195028 6 F px 153 -0.176260 6 F py 127 -0.174347 5 F px 156 0.164674 6 F px 157 -0.153256 6 F py Vector 52 Occ=2.000000D+00 E=-4.849079D-01 MO Center= 6.1D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.553221 4 C s 43 -0.304502 2 C s 299 -0.228093 11 F pz 239 -0.217696 9 F px 275 -0.201182 10 C s 303 -0.199708 11 F pz 243 -0.189452 9 F px 295 -0.159317 11 F pz 235 -0.152271 9 F px 444 -0.145156 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802389D-01 MO Center= 1.9D-01, -7.7D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.373108 10 C s 188 -0.293946 7 C s 386 -0.166224 14 F pz 413 -0.159507 15 F px 390 -0.153413 14 F pz 414 -0.141096 15 F py 212 0.140233 8 F pz 216 0.129358 8 F pz 417 -0.129255 15 F px 65 -0.125858 3 F px Vector 54 Occ=2.000000D+00 E=-4.739247D-01 MO Center= 4.0D-01, -2.6D-01, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.265523 10 C s 210 0.209503 8 F px 188 -0.192204 7 C s 214 0.179248 8 F px 362 -0.156096 13 C s 443 0.147734 16 F py 206 0.146188 8 F px 239 -0.130764 9 F px 447 0.128265 16 F py 386 0.123096 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715227D-01 MO Center= -1.2D-01, 4.8D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188094 1 F px 275 0.182481 10 C s 11 0.163541 1 F px 413 0.162702 15 F px 65 -0.150213 3 F px 417 0.138001 15 F px 69 -0.133792 3 F px 3 0.131306 1 F px 299 -0.123332 11 F pz 444 0.122577 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657288D-01 MO Center= -6.7D-02, -3.2D-01, -9.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.362522 7 C s 152 -0.157868 6 F px 210 0.151089 8 F px 156 -0.139393 6 F px 153 -0.136978 6 F py 101 -0.135626 4 C s 241 -0.134630 9 F pz 214 0.130516 8 F px 326 0.129140 12 F px 157 -0.122974 6 F py Vector 57 Occ=2.000000D+00 E=-4.638395D-01 MO Center= 5.5D-01, -2.3D-01, 2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.229548 11 F py 302 0.204038 11 F py 188 0.180885 7 C s 275 -0.169765 10 C s 414 -0.165994 15 F py 294 0.160183 11 F py 418 -0.146434 15 F py 152 0.144119 6 F px 125 -0.134142 5 F pz 156 0.130338 6 F px Vector 58 Occ=2.000000D+00 E=-4.577597D-01 MO Center= 5.8D-01, -1.9D-01, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.213901 4 C s 326 0.211036 12 F px 330 0.191560 12 F px 240 -0.168135 9 F py 298 -0.168015 11 F py 244 -0.149096 9 F py 302 -0.148198 11 F py 322 0.147848 12 F px 43 -0.140675 2 C s 210 -0.127712 8 F px Vector 59 Occ=2.000000D+00 E=-4.574981D-01 MO Center= 1.4D-01, 8.1D-02, -4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.471161 10 C s 212 -0.207150 8 F pz 188 -0.203552 7 C s 240 0.204051 9 F py 216 -0.183201 8 F pz 244 0.179816 9 F py 362 -0.178563 13 C s 208 -0.144890 8 F pz 326 0.144923 12 F px 236 0.142008 9 F py Vector 60 Occ=2.000000D+00 E=-4.531633D-01 MO Center= 2.3D-01, -1.7D-03, 6.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.215834 7 C s 101 0.207413 4 C s 384 0.184162 14 F px 414 0.168386 15 F py 388 0.164593 14 F px 443 -0.153763 16 F py 418 0.150062 15 F py 66 -0.140687 3 F py 447 -0.141073 16 F py 380 0.128287 14 F px Vector 61 Occ=2.000000D+00 E=-4.503012D-01 MO Center= -4.3D-01, 1.5D-01, 1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.261534 4 C s 188 -0.191599 7 C s 275 0.159515 10 C s 362 -0.156573 13 C s 414 0.145523 15 F py 444 -0.135114 16 F pz 418 0.130966 15 F py 65 0.124723 3 F px 212 0.125167 8 F pz 384 0.122197 14 F px Vector 62 Occ=2.000000D+00 E=-4.469086D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221683 3 F pz 8 0.203640 1 F py 71 -0.194704 3 F pz 9 -0.185657 1 F pz 12 0.182392 1 F py 13 -0.161238 1 F pz 63 -0.153578 3 F pz 4 0.142759 1 F py 66 -0.143074 3 F py 153 -0.132148 6 F py Vector 63 Occ=2.000000D+00 E=-4.302569D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193333 10 C s 7 0.157442 1 F px 239 -0.144623 9 F px 101 -0.141680 4 C s 11 0.137794 1 F px 123 0.138057 5 F px 243 -0.135079 9 F px 444 0.129626 16 F pz 127 0.121566 5 F px 65 0.116561 3 F px Vector 64 Occ=2.000000D+00 E=-3.980857D-01 MO Center= 2.9D-01, 2.3D-01, 4.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172661 10 C pz 328 -0.160325 12 F pz 299 -0.153095 11 F pz 332 -0.152554 12 F pz 303 -0.150183 11 F pz 362 0.126722 13 C s 188 -0.124268 7 C s 357 -0.119396 13 C pz 266 0.117622 10 C pz 65 -0.115070 3 F px Vector 65 Occ=2.000000D+00 E=-3.769244D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190679 4 C s 43 -0.164414 2 C s 181 -0.150755 7 C px 94 0.143405 4 C px 95 -0.139026 4 C py 65 0.121449 3 F px 99 -0.120166 4 C py 7 0.118578 1 F px 239 0.116170 9 F px 466 0.115128 17 H s Vector 66 Occ=0.000000D+00 E=-1.585836D-02 MO Center= -1.2D+00, 9.0D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.505600 4 C s 43 -2.653911 2 C s 468 1.915719 17 H s 188 -1.750902 7 C s 275 -1.366342 10 C s 362 0.808868 13 C s 189 0.758850 7 C px 102 0.753173 4 C px 45 0.600000 2 C py 467 0.530670 17 H s Vector 67 Occ=0.000000D+00 E=-1.267802D-02 MO Center= -1.5D-01, -1.7D-01, -6.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.156749 2 C s 362 1.865354 13 C s 101 -1.403035 4 C s 188 -1.406143 7 C s 275 -1.014341 10 C s 103 -0.677859 4 C py 278 -0.600250 10 C pz 45 -0.518254 2 C py 184 0.509959 7 C s 365 -0.470974 13 C pz Vector 68 Occ=0.000000D+00 E=-4.476266D-03 MO Center= -2.5D+00, -3.3D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.943267 17 H s 43 -2.500054 2 C s 188 -1.529425 7 C s 101 1.264584 4 C s 44 1.169712 2 C px 362 0.772549 13 C s 39 -0.553560 2 C s 190 -0.545581 7 C py 467 0.526044 17 H s 275 -0.520561 10 C s Vector 69 Occ=0.000000D+00 E= 1.175869D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.254773 10 C s 362 -3.045313 13 C s 43 -2.435360 2 C s 188 -1.495241 7 C s 358 -1.490656 13 C s 276 -1.374821 10 C px 277 -0.835357 10 C py 420 0.776367 15 F s 189 -0.696400 7 C px 468 0.617189 17 H s Vector 70 Occ=0.000000D+00 E= 3.086632D-02 MO Center= -5.7D-01, -8.5D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.036177 4 C s 43 -4.544414 2 C s 103 1.881776 4 C py 102 1.380492 4 C px 45 1.354873 2 C py 44 -1.265369 2 C px 362 -1.147218 13 C s 191 1.114881 7 C pz 275 -0.692236 10 C s 184 -0.680709 7 C s Vector 71 Occ=0.000000D+00 E= 3.680283D-02 MO Center= -9.2D-01, 7.9D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.482295 4 C s 188 -4.913688 7 C s 43 -1.949666 2 C s 362 1.803670 13 C s 45 1.496357 2 C py 190 -1.250873 7 C py 103 1.193375 4 C py 39 1.168664 2 C s 358 1.056706 13 C s 72 -0.987352 3 F s Vector 72 Occ=0.000000D+00 E= 4.080219D-02 MO Center= 6.5D-01, -8.5D-02, 9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.366563 13 C s 275 6.901549 10 C s 188 4.931049 7 C s 101 -3.785101 4 C s 365 3.123720 13 C pz 278 2.656247 10 C pz 358 1.628624 13 C s 190 1.577693 7 C py 277 -1.300190 10 C py 276 -1.289019 10 C px Vector 73 Occ=0.000000D+00 E= 5.049177D-02 MO Center= 1.2D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.868928 10 C s 188 -9.192233 7 C s 43 8.494872 2 C s 101 -4.609773 4 C s 362 -3.453210 13 C s 103 -3.389275 4 C py 191 -2.933555 7 C pz 276 -2.271225 10 C px 45 -1.972492 2 C py 364 -1.508588 13 C py Vector 74 Occ=0.000000D+00 E= 5.201088D-02 MO Center= 4.3D-02, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.501087 10 C s 101 6.429922 4 C s 43 -5.536985 2 C s 362 3.534800 13 C s 103 2.032435 4 C py 276 1.610006 10 C px 277 1.606739 10 C py 363 1.482947 13 C px 468 1.431047 17 H s 191 1.210224 7 C pz Vector 75 Occ=0.000000D+00 E= 6.567554D-02 MO Center= 2.5D-01, 2.1D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.527998 10 C s 362 -3.981862 13 C s 276 -2.211253 10 C px 189 -1.640748 7 C px 102 -1.565445 4 C px 101 -1.542007 4 C s 45 1.201656 2 C py 365 1.049944 13 C pz 271 -1.038813 10 C s 188 1.020628 7 C s Vector 76 Occ=0.000000D+00 E= 6.876296D-02 MO Center= 7.0D-02, -5.8D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.025123 7 C s 101 -17.678691 4 C s 275 -14.081539 10 C s 43 7.194328 2 C s 102 -4.170614 4 C px 362 4.002690 13 C s 276 3.605361 10 C px 190 3.315347 7 C py 103 -2.984939 4 C py 191 2.951635 7 C pz Vector 77 Occ=0.000000D+00 E= 7.274101D-02 MO Center= -4.5D-01, -4.5D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.550556 4 C s 188 -8.019831 7 C s 275 7.112330 10 C s 43 -4.586230 2 C s 362 -4.596449 13 C s 104 2.996519 4 C pz 191 -2.639007 7 C pz 103 2.010856 4 C py 102 1.703933 4 C px 365 1.614947 13 C pz Vector 78 Occ=0.000000D+00 E= 7.622463D-02 MO Center= -4.1D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.976469 4 C s 43 -14.346146 2 C s 188 -8.507830 7 C s 103 4.111859 4 C py 45 3.262066 2 C py 275 2.986699 10 C s 468 2.975585 17 H s 190 -1.998258 7 C py 364 -1.684884 13 C py 276 -1.638975 10 C px Vector 79 Occ=0.000000D+00 E= 9.001093D-02 MO Center= 1.4D-01, -5.7D-01, -2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.138189 2 C s 104 1.755380 4 C pz 276 1.724717 10 C px 275 -1.707520 10 C s 363 -1.612965 13 C px 190 -1.392920 7 C py 102 1.346904 4 C px 364 1.286036 13 C py 46 -1.215059 2 C pz 191 1.102716 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610604D-02 MO Center= 6.8D-02, -6.6D-02, 3.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.041197 2 C s 188 -3.882538 7 C s 362 3.230550 13 C s 468 -2.867735 17 H s 277 -2.801185 10 C py 101 -2.409463 4 C s 275 2.080540 10 C s 365 -1.963979 13 C pz 184 -1.878752 7 C s 45 -1.742593 2 C py Vector 81 Occ=0.000000D+00 E= 9.894386D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.771041 2 C s 275 -4.672093 10 C s 362 3.531632 13 C s 277 3.357110 10 C py 101 -3.222612 4 C s 191 2.780182 7 C pz 45 -2.526716 2 C py 102 2.492738 4 C px 104 -2.045211 4 C pz 189 2.001345 7 C px Vector 82 Occ=0.000000D+00 E= 1.032932D-01 MO Center= -6.4D-01, 3.5D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.107652 4 C s 275 -9.056126 10 C s 44 -4.765581 2 C px 102 4.636666 4 C px 468 -4.049546 17 H s 276 2.726016 10 C px 277 2.562969 10 C py 188 2.178381 7 C s 278 2.171718 10 C pz 190 1.378580 7 C py Vector 83 Occ=0.000000D+00 E= 1.059686D-01 MO Center= -9.9D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.672220 4 C s 188 -11.709371 7 C s 43 -10.274822 2 C s 275 -4.701665 10 C s 102 4.570039 4 C px 468 4.320074 17 H s 189 3.801416 7 C px 276 2.547249 10 C px 278 2.311998 10 C pz 362 2.186958 13 C s Vector 84 Occ=0.000000D+00 E= 1.102286D-01 MO Center= -6.2D-01, 1.5D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.065819 10 C s 362 -12.088741 13 C s 188 -6.524343 7 C s 468 -4.660977 17 H s 365 3.928734 13 C pz 104 -2.940841 4 C pz 101 2.706512 4 C s 102 -2.340017 4 C px 44 -2.327134 2 C px 271 2.041928 10 C s Vector 85 Occ=0.000000D+00 E= 1.160247D-01 MO Center= -8.1D-01, 2.1D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.344291 10 C s 188 -3.636974 7 C s 362 -2.593646 13 C s 103 -2.491837 4 C py 468 2.143677 17 H s 278 -2.046864 10 C pz 277 -1.622239 10 C py 101 -1.613530 4 C s 365 1.588852 13 C pz 276 -1.520134 10 C px Vector 86 Occ=0.000000D+00 E= 1.184975D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.050543 4 C s 43 -11.104786 2 C s 45 4.671886 2 C py 468 -3.987373 17 H s 103 3.650729 4 C py 102 -3.505444 4 C px 362 3.382285 13 C s 44 -3.329393 2 C px 46 -2.279711 2 C pz 276 -1.408580 10 C px Vector 87 Occ=0.000000D+00 E= 1.288933D-01 MO Center= 2.8D-01, 9.1D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.173800 10 C s 188 -22.928320 7 C s 362 -21.575389 13 C s 101 20.046001 4 C s 43 -12.759010 2 C s 191 -7.171529 7 C pz 278 6.587914 10 C pz 276 -4.833547 10 C px 365 4.844488 13 C pz 190 -4.781095 7 C py Vector 88 Occ=0.000000D+00 E= 1.413313D-01 MO Center= 4.4D-01, -9.9D-02, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.090770 4 C s 188 -16.828017 7 C s 189 14.034758 7 C px 275 -8.138219 10 C s 102 6.516540 4 C px 43 -4.866412 2 C s 276 -3.793096 10 C px 278 3.777813 10 C pz 44 -3.158221 2 C px 103 -2.928807 4 C py Vector 89 Occ=0.000000D+00 E= 1.500631D-01 MO Center= -7.2D-02, -1.6D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.256518 7 C s 275 -40.441867 10 C s 101 -14.165402 4 C s 278 11.024499 10 C pz 191 10.051686 7 C pz 102 -9.910940 4 C px 43 -9.455758 2 C s 276 8.421513 10 C px 190 6.111315 7 C py 104 -5.203518 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569670D-01 MO Center= 2.5D-01, -1.8D-02, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.234312 13 C s 43 -16.900826 2 C s 278 -12.340171 10 C pz 189 -10.670235 7 C px 102 -8.616280 4 C px 103 8.212513 4 C py 275 -7.603473 10 C s 365 -5.382156 13 C pz 190 -5.211283 7 C py 45 4.540056 2 C py Vector 91 Occ=0.000000D+00 E= 1.595269D-01 MO Center= 6.2D-01, -1.8D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.347474 4 C s 275 -35.167378 10 C s 188 -18.565630 7 C s 362 17.030207 13 C s 189 11.603884 7 C px 277 7.532580 10 C py 102 7.465000 4 C px 43 -7.130934 2 C s 191 6.393454 7 C pz 190 -5.866927 7 C py Vector 92 Occ=0.000000D+00 E= 1.652770D-01 MO Center= 3.8D-01, -1.1D-02, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.106278 2 C s 275 -18.182922 10 C s 188 14.018456 7 C s 278 11.597903 10 C pz 362 -10.005740 13 C s 189 9.844750 7 C px 103 -8.315350 4 C py 191 6.784113 7 C pz 102 6.525616 4 C px 101 -5.929381 4 C s Vector 93 Occ=0.000000D+00 E= 1.715989D-01 MO Center= -4.6D-01, -2.8D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.841839 2 C s 188 -29.205552 7 C s 101 -20.196428 4 C s 362 14.449416 13 C s 103 -11.572226 4 C py 191 -6.729169 7 C pz 45 -6.345770 2 C py 365 -4.330954 13 C pz 189 4.266776 7 C px 102 4.009756 4 C px Vector 94 Occ=0.000000D+00 E= 1.816615D-01 MO Center= 1.4D-01, -1.8D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.733706 7 C s 101 -17.017411 4 C s 362 -13.211419 13 C s 43 8.382980 2 C s 278 6.604683 10 C pz 103 -4.039877 4 C py 190 3.300128 7 C py 365 3.273344 13 C pz 45 -1.656975 2 C py 191 1.643989 7 C pz Vector 95 Occ=0.000000D+00 E= 1.859160D-01 MO Center= -3.5D-01, 3.5D-01, 4.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.150853 13 C s 43 -13.993976 2 C s 188 11.074801 7 C s 189 -9.897945 7 C px 101 -9.558290 4 C s 102 -9.343761 4 C px 278 -9.028217 10 C pz 275 -7.416863 10 C s 103 6.023661 4 C py 365 -5.225370 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879146D-01 MO Center= -1.3D-01, 2.1D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.405994 10 C s 188 -26.121885 7 C s 362 -24.940873 13 C s 101 24.315634 4 C s 43 -10.767747 2 C s 276 -7.565909 10 C px 365 6.176256 13 C pz 44 -4.387221 2 C px 191 -3.648794 7 C pz 102 2.986982 4 C px Vector 97 Occ=0.000000D+00 E= 1.997537D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.436670 4 C s 43 -30.254011 2 C s 188 -25.581292 7 C s 362 8.993250 13 C s 103 8.805514 4 C py 45 6.482473 2 C py 275 -6.095106 10 C s 102 6.036707 4 C px 278 -4.854815 10 C pz 189 3.713249 7 C px Vector 98 Occ=0.000000D+00 E= 2.090866D-01 MO Center= -8.3D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.414613 4 C s 43 -12.462117 2 C s 188 -10.411260 7 C s 189 4.863600 7 C px 102 4.742343 4 C px 468 4.433475 17 H s 39 -4.218104 2 C s 467 3.297436 17 H s 362 -3.180266 13 C s 184 -2.814767 7 C s Vector 99 Occ=0.000000D+00 E= 2.168037D-01 MO Center= 8.8D-01, -3.1D-01, 6.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.655307 10 C s 188 -21.043244 7 C s 362 -19.672730 13 C s 43 12.057193 2 C s 276 -5.416833 10 C px 103 -5.342427 4 C py 365 4.240830 13 C pz 278 4.169815 10 C pz 277 -3.775660 10 C py 102 3.503240 4 C px Vector 100 Occ=0.000000D+00 E= 2.213171D-01 MO Center= -5.4D-01, 5.0D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.682029 4 C s 188 -4.535024 7 C s 43 -2.681142 2 C s 271 -2.474966 10 C s 102 2.105958 4 C px 189 2.092058 7 C px 358 1.801266 13 C s 159 -1.645563 6 F s 44 -1.408322 2 C px 100 -1.413922 4 C pz Vector 101 Occ=0.000000D+00 E= 2.309417D-01 MO Center= 4.6D-01, -1.9D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.145680 7 C s 101 -27.150920 4 C s 275 -23.150482 10 C s 43 12.722698 2 C s 191 5.639863 7 C pz 278 4.223617 10 C pz 190 3.973197 7 C py 102 -3.810262 4 C px 103 -3.201806 4 C py 271 -2.807792 10 C s Vector 102 Occ=0.000000D+00 E= 2.335221D-01 MO Center= -2.3D-01, 1.7D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.655616 4 C s 43 -11.953795 2 C s 275 -7.187103 10 C s 188 -5.551485 7 C s 189 5.097864 7 C px 102 3.357062 4 C px 358 3.162715 13 C s 45 3.009858 2 C py 191 2.782535 7 C pz 449 -2.442959 16 F s Vector 103 Occ=0.000000D+00 E= 2.390033D-01 MO Center= -3.6D-01, -4.2D-02, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.928003 7 C s 275 10.561737 10 C s 101 -8.860102 4 C s 362 -8.473792 13 C s 97 -6.419322 4 C s 189 -5.429322 7 C px 39 5.099677 2 C s 43 -4.663320 2 C s 102 -3.408973 4 C px 365 2.328912 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455183D-01 MO Center= 3.5D-01, -1.2D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.398587 10 C s 362 -13.414657 13 C s 358 8.436743 13 C s 188 7.717085 7 C s 365 3.997958 13 C pz 43 -3.674576 2 C s 276 -3.407635 10 C px 101 -3.257714 4 C s 278 3.213470 10 C pz 189 -2.759039 7 C px Vector 105 Occ=0.000000D+00 E= 2.497536D-01 MO Center= -1.4D-01, 5.8D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.819158 4 C s 275 -13.283618 10 C s 43 -11.722466 2 C s 189 5.900617 7 C px 188 -4.525128 7 C s 358 -3.889458 13 C s 277 3.705725 10 C py 191 3.663362 7 C pz 103 3.637075 4 C py 102 3.521268 4 C px Vector 106 Occ=0.000000D+00 E= 2.510383D-01 MO Center= 3.7D-02, 9.1D-02, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.406874 2 C s 101 -9.294500 4 C s 188 -8.943190 7 C s 275 8.627741 10 C s 358 -2.965958 13 C s 103 -2.515898 4 C py 97 2.424555 4 C s 278 -2.409265 10 C pz 45 -2.250439 2 C py 276 -2.186490 10 C px Vector 107 Occ=0.000000D+00 E= 2.637836D-01 MO Center= -7.5D-02, -5.3D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.197832 4 C s 188 -9.792177 7 C s 43 -8.700197 2 C s 358 6.303520 13 C s 184 -4.961590 7 C s 275 -4.421385 10 C s 189 3.605727 7 C px 102 3.567006 4 C px 97 -3.226423 4 C s 246 2.374339 9 F s Vector 108 Occ=0.000000D+00 E= 2.711073D-01 MO Center= 4.7D-01, -4.3D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.427241 4 C s 188 -18.135637 7 C s 43 -15.325113 2 C s 275 11.932543 10 C s 362 -8.046154 13 C s 184 6.616411 7 C s 189 4.571315 7 C px 102 4.231978 4 C px 103 3.620794 4 C py 45 3.291599 2 C py Vector 109 Occ=0.000000D+00 E= 2.740623D-01 MO Center= 6.4D-01, 6.2D-01, -3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.883370 7 C s 101 -15.417206 4 C s 275 -11.193879 10 C s 43 7.150166 2 C s 271 6.672236 10 C s 362 4.186403 13 C s 276 2.973243 10 C px 39 -2.746878 2 C s 304 -2.494010 11 F s 97 -2.401391 4 C s Vector 110 Occ=0.000000D+00 E= 2.798638D-01 MO Center= -6.3D-02, -3.9D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.444993 10 C s 362 -18.713363 13 C s 101 -11.512633 4 C s 188 -6.391763 7 C s 365 5.436925 13 C pz 191 -5.407306 7 C pz 276 -5.039368 10 C px 189 -4.945367 7 C px 277 -4.306872 10 C py 358 3.871435 13 C s Vector 111 Occ=0.000000D+00 E= 2.930703D-01 MO Center= 1.3D-02, 3.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.832330 4 C s 188 -19.815242 7 C s 275 -14.010532 10 C s 189 8.509434 7 C px 39 -8.424121 2 C s 102 6.724573 4 C px 468 4.854125 17 H s 271 -4.582420 10 C s 44 4.231999 2 C px 304 3.482043 11 F s Vector 112 Occ=0.000000D+00 E= 3.030703D-01 MO Center= -4.1D-01, -3.1D-01, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.331593 7 C s 275 -17.807933 10 C s 101 -12.639551 4 C s 191 6.230295 7 C pz 278 5.210603 10 C pz 102 -4.384083 4 C px 362 -4.295357 13 C s 276 4.212986 10 C px 190 4.015627 7 C py 97 3.778007 4 C s Vector 113 Occ=0.000000D+00 E= 3.088610D-01 MO Center= 3.9D-02, -3.6D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.418761 7 C s 275 -16.857389 10 C s 101 14.780254 4 C s 43 -8.692080 2 C s 191 6.033477 7 C pz 97 5.801392 4 C s 278 4.342494 10 C pz 184 -4.282251 7 C s 271 4.007242 10 C s 103 3.987144 4 C py Vector 114 Occ=0.000000D+00 E= 3.148179D-01 MO Center= 1.2D-01, -4.3D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.627003 7 C s 275 -8.658110 10 C s 184 3.473466 7 C s 191 3.361507 7 C pz 190 2.888633 7 C py 43 -2.871732 2 C s 101 -2.792330 4 C s 189 -2.722043 7 C px 358 -2.243602 13 C s 246 -2.196210 9 F s Vector 115 Occ=0.000000D+00 E= 3.174251D-01 MO Center= 4.0D-01, 3.9D-01, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.549279 10 C s 101 -4.766954 4 C s 276 -3.756737 10 C px 362 -3.010814 13 C s 358 2.977635 13 C s 39 -2.837858 2 C s 184 2.345788 7 C s 102 -2.300977 4 C px 104 -2.247295 4 C pz 72 1.842651 3 F s Vector 116 Occ=0.000000D+00 E= 3.210940D-01 MO Center= 7.6D-01, 3.1D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.950441 10 C s 101 -8.150825 4 C s 362 -4.538569 13 C s 276 -3.859263 10 C px 188 3.560326 7 C s 184 -3.361888 7 C s 189 -3.169839 7 C px 391 -2.598586 14 F s 271 2.255154 10 C s 333 -2.197750 12 F s Vector 117 Occ=0.000000D+00 E= 3.274554D-01 MO Center= 5.3D-01, 2.9D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.522108 13 C s 44 -2.904844 2 C px 184 2.130792 7 C s 468 -2.127264 17 H s 275 -2.080109 10 C s 39 2.056786 2 C s 97 -1.926299 4 C s 190 1.700254 7 C py 103 -1.612690 4 C py 101 1.557802 4 C s Vector 118 Occ=0.000000D+00 E= 3.304029D-01 MO Center= 2.2D-01, -4.1D-01, 7.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.713224 4 C s 188 4.800505 7 C s 43 -3.776710 2 C s 275 -3.637816 10 C s 362 -3.618655 13 C s 278 2.918206 10 C pz 102 2.444477 4 C px 39 -1.723535 2 C s 191 1.639688 7 C pz 271 1.615094 10 C s Vector 119 Occ=0.000000D+00 E= 3.348021D-01 MO Center= 4.5D-01, 1.6D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.994080 4 C s 362 -8.507355 13 C s 278 6.527794 10 C pz 102 4.048717 4 C px 189 3.316062 7 C px 43 -3.197592 2 C s 97 3.157283 4 C s 271 -2.613697 10 C s 159 -2.387411 6 F s 190 2.179463 7 C py Vector 120 Occ=0.000000D+00 E= 3.402917D-01 MO Center= -2.0D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.444685 13 C s 275 13.324197 10 C s 188 6.014853 7 C s 101 -4.417342 4 C s 278 3.955556 10 C pz 102 -3.661439 4 C px 277 -3.148672 10 C py 365 2.856396 13 C pz 304 -2.340984 11 F s 276 -2.159724 10 C px Vector 121 Occ=0.000000D+00 E= 3.516047D-01 MO Center= -5.4D-01, -5.4D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.366876 2 C s 101 -10.322914 4 C s 275 -4.258111 10 C s 188 3.527703 7 C s 103 -3.491337 4 C py 102 3.431189 4 C px 39 2.615538 2 C s 45 -2.524796 2 C py 104 1.989586 4 C pz 278 1.981685 10 C pz Vector 122 Occ=0.000000D+00 E= 3.545382D-01 MO Center= -2.1D-01, 4.2D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.469422 13 C s 97 3.295832 4 C s 14 2.600206 1 F s 44 -2.498722 2 C px 468 -2.301482 17 H s 278 -2.147207 10 C pz 104 -2.120906 4 C pz 43 -1.894281 2 C s 102 -1.875305 4 C px 358 1.570218 13 C s Vector 123 Occ=0.000000D+00 E= 3.559105D-01 MO Center= -2.9D-01, 8.2D-01, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.511646 2 C s 101 -3.457777 4 C s 271 2.934327 10 C s 102 -2.541188 4 C px 72 -1.972093 3 F s 217 1.794484 8 F s 449 1.757081 16 F s 190 1.723234 7 C py 191 -1.656672 7 C pz 44 1.597227 2 C px Vector 124 Occ=0.000000D+00 E= 3.613618D-01 MO Center= 1.9D-02, -4.1D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.436695 7 C pz 189 4.326133 7 C px 43 3.879856 2 C s 101 -3.152408 4 C s 104 -2.426420 4 C pz 130 2.224294 5 F s 333 -2.069964 12 F s 103 -2.055861 4 C py 276 -1.763970 10 C px 102 1.691131 4 C px Vector 125 Occ=0.000000D+00 E= 3.671692D-01 MO Center= -1.3D-02, -5.6D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.157714 10 C s 101 6.689633 4 C s 188 -6.287288 7 C s 43 -4.050721 2 C s 102 -3.715938 4 C px 190 -3.722089 7 C py 362 -3.657010 13 C s 278 3.619230 10 C pz 103 2.958534 4 C py 39 2.643234 2 C s Vector 126 Occ=0.000000D+00 E= 3.722373D-01 MO Center= -5.4D-02, 8.1D-02, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.666512 2 C s 101 -10.642272 4 C s 103 -4.929932 4 C py 277 -4.565124 10 C py 39 4.480503 2 C s 97 -4.450227 4 C s 278 -3.874368 10 C pz 364 2.998757 13 C py 275 2.975355 10 C s 189 -2.352638 7 C px Vector 127 Occ=0.000000D+00 E= 3.744211D-01 MO Center= -9.4D-01, 6.5D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.374684 13 C s 43 -7.884382 2 C s 275 -4.873685 10 C s 468 4.118568 17 H s 97 -3.744906 4 C s 184 2.706454 7 C s 358 -2.594365 13 C s 365 -2.518874 13 C pz 190 2.434003 7 C py 217 -2.246826 8 F s Vector 128 Occ=0.000000D+00 E= 3.837891D-01 MO Center= -1.4D-01, 1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.746636 10 C s 362 -7.306136 13 C s 104 6.028841 4 C pz 276 -5.806240 10 C px 43 -5.346413 2 C s 101 4.491003 4 C s 188 -4.463040 7 C s 184 -4.353514 7 C s 191 -3.935725 7 C pz 271 2.785530 10 C s Vector 129 Occ=0.000000D+00 E= 3.880914D-01 MO Center= 6.4D-02, 2.0D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.216439 2 C s 189 6.258814 7 C px 101 -6.214748 4 C s 362 -5.870702 13 C s 278 4.848155 10 C pz 103 -4.562486 4 C py 104 -3.959718 4 C pz 39 3.928396 2 C s 190 2.964733 7 C py 276 -2.765444 10 C px Vector 130 Occ=0.000000D+00 E= 3.927852D-01 MO Center= -4.9D-01, 4.1D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.993785 4 C s 43 -17.886175 2 C s 275 -8.131331 10 C s 271 4.061280 10 C s 189 3.915676 7 C px 358 -3.701589 13 C s 362 -3.652354 13 C s 420 3.449530 15 F s 102 3.382795 4 C px 39 3.145506 2 C s Vector 131 Occ=0.000000D+00 E= 4.048826D-01 MO Center= 1.2D-01, -3.9D-01, 9.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.156572 7 C s 43 -17.495791 2 C s 362 -12.067901 13 C s 189 -8.084307 7 C px 103 7.045687 4 C py 102 -6.764101 4 C px 101 -6.342901 4 C s 191 5.261020 7 C pz 365 3.553757 13 C pz 45 3.434998 2 C py Vector 132 Occ=0.000000D+00 E= 4.076623D-01 MO Center= 5.7D-02, -2.4D-02, -6.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.605065 10 C s 188 -19.937172 7 C s 278 -11.910344 10 C pz 189 -11.232085 7 C px 190 -8.513868 7 C py 101 -6.167212 4 C s 191 -5.979298 7 C pz 103 5.325974 4 C py 43 -3.935951 2 C s 104 3.311414 4 C pz Vector 133 Occ=0.000000D+00 E= 4.141968D-01 MO Center= -1.9D-03, 2.2D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.330199 7 C s 275 -31.953661 10 C s 101 -20.275341 4 C s 43 16.278855 2 C s 362 12.480136 13 C s 191 7.505386 7 C pz 276 4.360837 10 C px 72 -3.739790 3 F s 45 -3.407391 2 C py 277 3.240185 10 C py Vector 134 Occ=0.000000D+00 E= 4.174983D-01 MO Center= 1.5D-01, 1.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.909402 4 C s 188 -37.241291 7 C s 43 -17.678054 2 C s 362 12.113853 13 C s 275 -9.754559 10 C s 189 9.086923 7 C px 102 7.429905 4 C px 278 -6.552594 10 C pz 103 6.348071 4 C py 190 -5.279512 7 C py Vector 135 Occ=0.000000D+00 E= 4.226991D-01 MO Center= 3.3D-01, -4.3D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.162632 7 C s 101 -23.708865 4 C s 275 -10.016819 10 C s 43 9.340274 2 C s 271 6.485380 10 C s 190 5.651482 7 C py 103 -4.815132 4 C py 304 -4.114601 11 F s 184 -3.766369 7 C s 189 -3.601519 7 C px Vector 136 Occ=0.000000D+00 E= 4.295754D-01 MO Center= 3.7D-01, -1.4D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.672532 7 C s 101 -20.810693 4 C s 275 -20.301243 10 C s 43 5.350303 2 C s 276 5.374881 10 C px 278 4.965947 10 C pz 358 -4.513136 13 C s 102 -4.485670 4 C px 449 4.256724 16 F s 97 3.930570 4 C s Vector 137 Occ=0.000000D+00 E= 4.418680D-01 MO Center= 3.2D-01, -1.5D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -53.144282 10 C s 188 48.754569 7 C s 362 31.987144 13 C s 43 -17.647406 2 C s 102 -10.601684 4 C px 276 9.076281 10 C px 103 8.882957 4 C py 101 -8.696194 4 C s 189 -7.983530 7 C px 365 -7.094072 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424390D-01 MO Center= -4.2D-01, -5.6D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.386886 4 C s 188 -25.041226 7 C s 362 -12.283180 13 C s 189 8.565267 7 C px 102 7.861567 4 C px 184 6.318905 7 C s 97 -5.994097 4 C s 278 4.828244 10 C pz 275 3.668835 10 C s 365 3.428942 13 C pz Vector 139 Occ=0.000000D+00 E= 4.524001D-01 MO Center= 2.6D-01, 8.9D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.101981 10 C s 188 -27.871075 7 C s 362 -23.237083 13 C s 43 11.852610 2 C s 101 -10.473677 4 C s 191 -7.688116 7 C pz 276 -6.193459 10 C px 365 5.231487 13 C pz 277 -4.997493 10 C py 103 -4.153556 4 C py Vector 140 Occ=0.000000D+00 E= 4.615924D-01 MO Center= 3.9D-01, -5.0D-02, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 59.150830 10 C s 188 -39.802636 7 C s 43 -17.269912 2 C s 191 -12.364172 7 C pz 101 11.129920 4 C s 189 -9.893921 7 C px 278 -8.718424 10 C pz 276 -8.671406 10 C px 362 -7.160826 13 C s 277 -6.047213 10 C py Vector 141 Occ=0.000000D+00 E= 4.671988D-01 MO Center= 1.6D-02, 5.9D-02, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.572251 10 C s 101 20.356516 4 C s 362 -16.602172 13 C s 188 -12.443316 7 C s 184 -9.806305 7 C s 43 -7.453329 2 C s 102 4.471629 4 C px 358 4.385521 13 C s 276 -4.167149 10 C px 39 4.095917 2 C s Vector 142 Occ=0.000000D+00 E= 4.792391D-01 MO Center= -1.9D-01, -1.6D-01, -9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.159499 7 C s 101 -19.797573 4 C s 275 11.182837 10 C s 97 -10.280449 4 C s 184 9.807173 7 C s 102 -6.459505 4 C px 246 -6.328397 9 F s 362 -6.129261 13 C s 189 -5.826686 7 C px 159 4.898710 6 F s Vector 143 Occ=0.000000D+00 E= 4.900670D-01 MO Center= 6.1D-01, -1.9D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.980722 7 C s 362 -26.167201 13 C s 101 -24.500050 4 C s 275 22.300739 10 C s 278 10.050960 10 C pz 43 8.390112 2 C s 184 7.927204 7 C s 97 -7.057710 4 C s 190 6.338726 7 C py 217 -6.080087 8 F s Vector 144 Occ=0.000000D+00 E= 5.001444D-01 MO Center= -4.0D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.342271 4 C s 43 -35.112799 2 C s 362 -14.245794 13 C s 275 11.912431 10 C s 103 9.871082 4 C py 184 -9.816147 7 C s 39 -8.925313 2 C s 45 6.983661 2 C py 271 -5.088537 10 C s 130 -4.886064 5 F s Vector 145 Occ=0.000000D+00 E= 5.062271D-01 MO Center= -3.6D-01, 2.8D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.149585 10 C s 101 25.748225 4 C s 188 -23.292424 7 C s 362 -14.681092 13 C s 43 -11.806472 2 C s 97 9.596140 4 C s 333 -6.812840 12 F s 130 -6.397526 5 F s 276 -6.042894 10 C px 277 -4.421633 10 C py Vector 146 Occ=0.000000D+00 E= 5.225176D-01 MO Center= 3.6D-01, -6.5D-02, -2.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 44.845787 7 C s 362 -19.294025 13 C s 271 -15.234263 10 C s 101 -13.680147 4 C s 275 6.918657 10 C s 217 -6.671343 8 F s 278 6.642306 10 C pz 189 -6.291666 7 C px 190 5.822249 7 C py 102 -5.647900 4 C px Vector 147 Occ=0.000000D+00 E= 5.268753D-01 MO Center= 8.8D-02, -1.1D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.513200 4 C s 271 16.569086 10 C s 43 -10.192234 2 C s 184 -9.839459 7 C s 188 -9.166385 7 C s 39 -6.986635 2 C s 275 -7.011741 10 C s 103 5.122505 4 C py 358 -4.985809 13 C s 333 -4.596148 12 F s Vector 148 Occ=0.000000D+00 E= 5.505274D-01 MO Center= -1.1D+00, 2.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.995306 4 C s 43 -32.656024 2 C s 275 -17.093607 10 C s 358 12.710582 13 C s 39 -10.012499 2 C s 103 8.956320 4 C py 188 -6.655091 7 C s 184 6.380707 7 C s 45 6.220128 2 C py 189 5.944139 7 C px Vector 149 Occ=0.000000D+00 E= 5.632174D-01 MO Center= -8.3D-01, 6.0D-01, -4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.012812 13 C s 184 10.939071 7 C s 101 8.488318 4 C s 97 7.405681 4 C s 274 6.305023 10 C pz 43 -5.480379 2 C s 39 -4.075861 2 C s 42 3.920582 2 C pz 271 3.677381 10 C s 14 -3.385568 1 F s Vector 150 Occ=0.000000D+00 E= 5.693107D-01 MO Center= -6.2D-01, 4.3D-01, -2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.736580 10 C s 188 -11.579408 7 C s 362 -9.808878 13 C s 358 -8.775380 13 C s 39 4.749644 2 C s 184 -4.620345 7 C s 449 4.245401 16 F s 97 3.973556 4 C s 101 3.412133 4 C s 40 3.316564 2 C px Vector 151 Occ=0.000000D+00 E= 5.892674D-01 MO Center= -1.2D+00, 1.3D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.619373 4 C s 43 -13.234803 2 C s 39 8.260730 2 C s 97 -6.655965 4 C s 358 -4.799807 13 C s 188 -4.236855 7 C s 98 4.080681 4 C px 184 -3.931630 7 C s 102 3.433402 4 C px 275 -3.341879 10 C s Vector 152 Occ=0.000000D+00 E= 6.122606D-01 MO Center= -9.6D-01, 6.3D-01, -7.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.803870 7 C s 184 -15.297217 7 C s 362 -10.272381 13 C s 39 -7.932652 2 C s 275 7.881963 10 C s 101 -6.447855 4 C s 43 -6.126811 2 C s 98 5.832358 4 C px 41 -5.100244 2 C py 72 4.428616 3 F s Vector 153 Occ=0.000000D+00 E= 6.280824D-01 MO Center= 1.2D-01, -3.5D-01, 5.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.897950 10 C s 275 15.295354 10 C s 97 -11.132676 4 C s 358 9.977075 13 C s 43 -8.092971 2 C s 184 -7.450334 7 C s 39 -5.377260 2 C s 361 4.946280 13 C pz 273 -4.616428 10 C py 420 -4.403475 15 F s Vector 154 Occ=0.000000D+00 E= 6.318589D-01 MO Center= -5.9D-01, 4.6D-01, 1.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.204201 4 C s 188 -15.379836 7 C s 184 -12.449251 7 C s 101 8.421144 4 C s 275 8.050040 10 C s 271 7.846366 10 C s 93 -4.838325 4 C s 14 -4.240954 1 F s 449 -4.022676 16 F s 391 3.453431 14 F s Vector 155 Occ=0.000000D+00 E= 6.411645D-01 MO Center= 3.3D-01, -5.5D-01, 1.2D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.482186 13 C s 39 7.952717 2 C s 101 -7.908229 4 C s 275 7.498628 10 C s 354 -5.885773 13 C s 97 5.778520 4 C s 420 -5.299345 15 F s 43 4.300916 2 C s 99 -3.873800 4 C py 449 -3.553271 16 F s Vector 156 Occ=0.000000D+00 E= 6.498890D-01 MO Center= 4.3D-01, 5.3D-02, 1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.381525 13 C s 97 10.750888 4 C s 101 -10.484758 4 C s 184 -9.146905 7 C s 275 8.628608 10 C s 271 -7.315678 10 C s 274 -6.771688 10 C pz 185 -5.805978 7 C px 362 -5.576462 13 C s 188 5.479592 7 C s Vector 157 Occ=0.000000D+00 E= 6.562753D-01 MO Center= 4.3D-02, -3.4D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.947568 7 C s 188 6.811127 7 C s 275 4.400510 10 C s 189 -4.231786 7 C px 130 -3.743149 5 F s 362 -3.758705 13 C s 72 3.652844 3 F s 358 3.473223 13 C s 246 -3.443768 9 F s 180 -3.389056 7 C s Vector 158 Occ=0.000000D+00 E= 6.718092D-01 MO Center= 2.4D-01, -2.7D-01, -2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.225376 7 C s 188 -13.335925 7 C s 275 12.662643 10 C s 101 12.010080 4 C s 271 -9.654370 10 C s 358 9.552858 13 C s 39 -8.689491 2 C s 43 -7.707393 2 C s 362 -5.979507 13 C s 246 -5.718027 9 F s Vector 159 Occ=0.000000D+00 E= 6.763518D-01 MO Center= -2.4D-01, 4.4D-01, -5.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.414717 10 C s 39 13.521606 2 C s 97 -9.427855 4 C s 101 -7.765637 4 C s 14 -5.856063 1 F s 275 5.350885 10 C s 159 4.593455 6 F s 267 -4.437322 10 C s 43 4.308972 2 C s 304 -4.168818 11 F s Vector 160 Occ=0.000000D+00 E= 6.877100D-01 MO Center= -1.9D-01, 3.7D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.619843 2 C s 275 16.093861 10 C s 101 15.658289 4 C s 358 15.380348 13 C s 184 10.498652 7 C s 362 -8.976983 13 C s 271 -8.930113 10 C s 97 -8.439094 4 C s 43 -7.291980 2 C s 72 -6.580508 3 F s Vector 161 Occ=0.000000D+00 E= 6.974601D-01 MO Center= 2.4D-01, -2.9D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.826773 7 C s 97 21.566759 4 C s 271 20.936493 10 C s 184 -11.516261 7 C s 362 -9.565084 13 C s 304 -8.536747 11 F s 358 -8.561383 13 C s 333 -7.911376 12 F s 101 -7.735539 4 C s 39 -6.638611 2 C s Vector 162 Occ=0.000000D+00 E= 7.117129D-01 MO Center= -1.9D-01, 1.2D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.325323 4 C s 358 -18.101471 13 C s 275 -12.493770 10 C s 43 -10.862598 2 C s 271 9.106434 10 C s 97 6.241503 4 C s 159 -5.726091 6 F s 420 5.527361 15 F s 103 4.742063 4 C py 354 4.277885 13 C s Vector 163 Occ=0.000000D+00 E= 7.295904D-01 MO Center= 2.4D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.529589 10 C s 97 15.166539 4 C s 271 -15.117749 10 C s 362 -9.326252 13 C s 39 -7.563535 2 C s 188 -7.020468 7 C s 333 5.945880 12 F s 184 4.348146 7 C s 217 -4.180847 8 F s 43 4.106530 2 C s Vector 164 Occ=0.000000D+00 E= 7.530259D-01 MO Center= 4.0D-01, -1.4D-01, 6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.752879 7 C s 275 -20.452177 10 C s 101 -13.227910 4 C s 39 13.058419 2 C s 43 7.757955 2 C s 184 -7.655531 7 C s 271 -5.657461 10 C s 360 5.489419 13 C py 391 4.985644 14 F s 246 4.467981 9 F s Vector 165 Occ=0.000000D+00 E= 7.676904D-01 MO Center= -2.3D-01, -1.7D-01, 8.6D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.358262 7 C s 39 -16.185821 2 C s 101 15.700206 4 C s 188 -12.542113 7 C s 358 -12.245665 13 C s 275 12.095225 10 C s 43 -7.927319 2 C s 180 -5.432273 7 C s 217 -5.419681 8 F s 362 -4.807067 13 C s Vector 166 Occ=0.000000D+00 E= 7.858216D-01 MO Center= -9.7D-01, 5.9D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.670368 13 C s 275 -12.160386 10 C s 39 -11.519419 2 C s 188 11.219996 7 C s 271 -9.800206 10 C s 184 6.875133 7 C s 97 6.375516 4 C s 101 -6.340052 4 C s 14 6.118196 1 F s 362 6.138324 13 C s Vector 167 Occ=0.000000D+00 E= 7.993536D-01 MO Center= -2.5D-01, 1.7D-01, -1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.337913 4 C s 271 -22.679961 10 C s 39 -20.293304 2 C s 358 18.420872 13 C s 275 7.362598 10 C s 93 -5.686900 4 C s 99 4.936557 4 C py 267 4.944811 10 C s 185 4.294926 7 C px 333 4.091500 12 F s Vector 168 Occ=0.000000D+00 E= 8.094199D-01 MO Center= 5.7D-01, 1.1D-01, 1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.669181 2 C s 271 6.301211 10 C s 275 5.659994 10 C s 362 -4.700804 13 C s 14 -4.251104 1 F s 35 -3.897804 2 C s 186 -3.846169 7 C py 449 3.200582 16 F s 184 -3.031062 7 C s 40 2.759422 2 C px Vector 169 Occ=0.000000D+00 E= 8.246761D-01 MO Center= -1.1D-01, -4.6D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.298468 7 C s 271 -14.926425 10 C s 97 -10.990133 4 C s 101 -9.220055 4 C s 43 8.471898 2 C s 180 -5.670358 7 C s 187 5.446740 7 C pz 449 4.841074 16 F s 159 4.623651 6 F s 359 4.621213 13 C px Vector 170 Occ=0.000000D+00 E= 8.878040D-01 MO Center= -3.1D-01, 1.5D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.972081 4 C s 275 -6.269197 10 C s 188 -4.207585 7 C s 130 -3.775650 5 F s 185 -3.664713 7 C px 189 3.359086 7 C px 102 3.019760 4 C px 333 2.986569 12 F s 100 2.927699 4 C pz 273 -2.806604 10 C py Vector 171 Occ=0.000000D+00 E= 9.138073D-01 MO Center= -3.0D-01, 1.3D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.609818 10 C s 97 -10.938234 4 C s 186 -7.690542 7 C py 358 -6.030461 13 C s 100 -5.749837 4 C pz 39 5.681955 2 C s 246 4.925906 9 F s 273 4.685875 10 C py 130 4.414528 5 F s 217 -4.153353 8 F s Vector 172 Occ=0.000000D+00 E= 9.721343D-01 MO Center= -6.6D-01, 3.4D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.024756 2 C s 271 7.337658 10 C s 275 4.867294 10 C s 40 4.730651 2 C px 101 3.874209 4 C s 333 -3.643767 12 F s 98 -3.515937 4 C px 362 -3.466917 13 C s 273 3.104190 10 C py 184 -2.898539 7 C s Vector 173 Occ=0.000000D+00 E= 9.821992D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.918427 10 C s 188 6.599992 7 C s 358 -5.885762 13 C s 271 4.571488 10 C s 362 4.206214 13 C s 100 -3.108927 4 C pz 304 -3.028817 11 F s 187 2.752843 7 C pz 101 -2.253207 4 C s 360 2.239088 13 C py Vector 174 Occ=0.000000D+00 E= 9.971080D-01 MO Center= -7.6D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.426536 10 C s 362 -4.600110 13 C s 101 4.459084 4 C s 188 -4.108936 7 C s 100 3.829296 4 C pz 159 3.659643 6 F s 186 -3.545053 7 C py 97 2.630194 4 C s 184 -2.204190 7 C s 420 2.196353 15 F s Vector 175 Occ=0.000000D+00 E= 1.026309D+00 MO Center= -1.3D-01, -4.4D-02, 5.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.921966 2 C s 97 -8.838180 4 C s 358 -8.356541 13 C s 362 -5.862282 13 C s 271 5.273401 10 C s 275 5.153450 10 C s 272 -4.081784 10 C px 188 3.928734 7 C s 99 -3.855144 4 C py 184 3.712731 7 C s Vector 176 Occ=0.000000D+00 E= 1.028715D+00 MO Center= -1.6D-01, 2.0D-01, 8.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.135545 7 C s 101 -6.324843 4 C s 184 6.221717 7 C s 272 5.157282 10 C px 362 -4.388718 13 C s 185 -3.836463 7 C px 189 -3.224615 7 C px 304 -2.854047 11 F s 98 -2.680877 4 C px 42 2.599113 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059531D+00 MO Center= 3.3D-02, -1.6D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.293958 2 C s 101 -6.381675 4 C s 185 -4.658078 7 C px 360 4.028643 13 C py 186 -3.672135 7 C py 97 -3.646350 4 C s 246 3.447202 9 F s 420 -3.367715 15 F s 274 -3.339363 10 C pz 98 -2.944539 4 C px Vector 178 Occ=0.000000D+00 E= 1.078510D+00 MO Center= -7.9D-01, 3.7D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.831142 4 C s 188 -11.213106 7 C s 184 -6.957989 7 C s 97 5.094883 4 C s 100 4.521191 4 C pz 43 -4.364387 2 C s 39 -4.035318 2 C s 273 3.903435 10 C py 42 -3.315742 2 C pz 362 3.170875 13 C s Vector 179 Occ=0.000000D+00 E= 1.110487D+00 MO Center= -5.4D-01, 1.1D-01, -7.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.876777 7 C s 271 -7.878662 10 C s 275 -6.367766 10 C s 188 4.849837 7 C s 358 4.669621 13 C s 359 -3.823125 13 C px 449 -3.755395 16 F s 272 3.653547 10 C px 97 -3.301077 4 C s 101 -3.285750 4 C s Vector 180 Occ=0.000000D+00 E= 1.135392D+00 MO Center= 3.0D-02, 6.8D-02, 5.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.971748 4 C s 275 -8.992529 10 C s 97 8.269865 4 C s 271 -6.858850 10 C s 43 -5.653720 2 C s 39 -5.365935 2 C s 186 -4.649014 7 C py 99 4.160856 4 C py 217 -3.497461 8 F s 41 3.287319 2 C py Vector 181 Occ=0.000000D+00 E= 1.147301D+00 MO Center= -5.2D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.080071 7 C pz 275 -3.341313 10 C s 42 -3.250684 2 C pz 246 2.807693 9 F s 360 -2.777163 13 C py 72 -2.737309 3 F s 362 2.442732 13 C s 43 2.363968 2 C s 449 2.240843 16 F s 39 2.203149 2 C s Vector 182 Occ=0.000000D+00 E= 1.178372D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.764213 7 C s 271 -8.647233 10 C s 358 5.045968 13 C s 184 3.692400 7 C s 272 3.493610 10 C px 14 3.432769 1 F s 361 -3.318419 13 C pz 275 -3.140649 10 C s 101 -2.635638 4 C s 42 -2.549624 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190146D+00 MO Center= -5.1D-01, 3.0D-01, -7.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.812560 4 C s 271 9.407292 10 C s 188 -8.828974 7 C s 184 -6.930036 7 C s 358 -5.463020 13 C s 361 4.197137 13 C pz 43 -4.027954 2 C s 42 -3.859448 2 C pz 275 3.379990 10 C s 97 3.313216 4 C s Vector 184 Occ=0.000000D+00 E= 1.205271D+00 MO Center= -3.3D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.329679 7 C s 271 -5.817432 10 C s 188 4.427652 7 C s 97 -4.058745 4 C s 39 3.668621 2 C s 358 3.484597 13 C s 41 -3.105786 2 C py 187 3.099607 7 C pz 362 -2.040583 13 C s 185 2.029006 7 C px Vector 185 Occ=0.000000D+00 E= 1.218282D+00 MO Center= -6.2D-01, 3.7D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.599258 2 C py 271 -4.896542 10 C s 39 -4.510387 2 C s 98 -4.132140 4 C px 184 3.382613 7 C s 99 2.576307 4 C py 10 -2.408980 1 F s 186 2.291284 7 C py 359 2.268369 13 C px 275 1.993176 10 C s Vector 186 Occ=0.000000D+00 E= 1.244151D+00 MO Center= -6.2D-02, -1.3D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.625034 13 C s 271 -6.002585 10 C s 39 5.795460 2 C s 361 -5.119944 13 C pz 274 -4.277558 10 C pz 184 3.983231 7 C s 43 3.859142 2 C s 99 -2.994455 4 C py 101 -2.889905 4 C s 372 -2.578465 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256086D+00 MO Center= 2.8D-01, 9.0D-02, 2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.891068 13 C s 39 3.192073 2 C s 98 3.150379 4 C px 449 -2.781291 16 F s 101 -2.335440 4 C s 275 2.206173 10 C s 359 -2.098032 13 C px 180 -2.071771 7 C s 185 1.980808 7 C px 271 -1.914869 10 C s Vector 188 Occ=0.000000D+00 E= 1.259981D+00 MO Center= -1.8D-02, 9.3D-02, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.602232 4 C s 188 4.473125 7 C s 184 -3.709719 7 C s 101 -3.110861 4 C s 14 3.056222 1 F s 39 -2.986437 2 C s 333 -2.925927 12 F s 273 2.810228 10 C py 391 2.472513 14 F s 42 -2.285677 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265130D+00 MO Center= 1.7D-01, 2.3D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.326612 7 C s 271 -12.891581 10 C s 97 -8.975521 4 C s 101 5.300587 4 C s 267 4.720729 10 C s 180 -3.948205 7 C s 288 3.609144 10 C dyy 43 -3.308447 2 C s 285 3.155964 10 C dxx 290 3.107727 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286329D+00 MO Center= -1.1D-01, -1.6D-01, -5.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.626528 7 C s 14 -3.167716 1 F s 43 -3.068579 2 C s 97 -3.045373 4 C s 39 2.747894 2 C s 188 2.450948 7 C s 242 2.290524 9 F s 304 2.254691 11 F s 159 2.183362 6 F s 180 -2.081661 7 C s Vector 191 Occ=0.000000D+00 E= 1.294931D+00 MO Center= 3.2D-02, -8.2D-02, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.465102 10 C s 101 4.258522 4 C s 97 -4.011092 4 C s 188 -3.353823 7 C s 362 -3.144782 13 C s 72 -2.754754 3 F s 159 -2.281163 6 F s 272 -2.275950 10 C px 100 -2.173829 4 C pz 304 2.104508 11 F s Vector 192 Occ=0.000000D+00 E= 1.299573D+00 MO Center= 6.5D-01, 1.1D-01, 6.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.994810 10 C s 43 -6.090255 2 C s 101 5.852249 4 C s 362 -5.428234 13 C s 420 3.194771 15 F s 97 -2.466537 4 C s 184 -2.478043 7 C s 188 -2.467157 7 C s 186 -2.354066 7 C py 103 2.264919 4 C py Vector 193 Occ=0.000000D+00 E= 1.310647D+00 MO Center= 1.6D-01, -2.7D-01, 1.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.990447 10 C s 391 2.540302 14 F s 101 2.521942 4 C s 97 2.461447 4 C s 184 -2.310442 7 C s 72 2.168029 3 F s 449 -2.103053 16 F s 98 -2.016688 4 C px 185 -1.901692 7 C px 43 -1.809087 2 C s Vector 194 Occ=0.000000D+00 E= 1.315325D+00 MO Center= 2.5D-01, -6.5D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.262356 10 C s 362 -8.048544 13 C s 43 -4.234100 2 C s 358 3.904237 13 C s 101 3.278699 4 C s 184 -2.926036 7 C s 246 -2.923144 9 F s 271 -2.675525 10 C s 185 2.286656 7 C px 203 2.294480 7 C dzz Vector 195 Occ=0.000000D+00 E= 1.320205D+00 MO Center= -2.4D-01, 4.6D-01, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.835326 10 C s 188 -4.751531 7 C s 358 -4.123181 13 C s 97 -3.913455 4 C s 43 3.493155 2 C s 329 -3.460680 12 F s 362 3.363794 13 C s 101 -2.577416 4 C s 274 2.486419 10 C pz 184 2.423168 7 C s Vector 196 Occ=0.000000D+00 E= 1.323765D+00 MO Center= -1.9D-01, -1.8D-01, -6.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.844551 4 C px 188 3.859081 7 C s 184 -3.765659 7 C s 185 3.517547 7 C px 217 -3.054029 8 F s 39 2.396202 2 C s 68 2.193417 3 F s 274 1.952267 10 C pz 420 -1.934968 15 F s 271 -1.887623 10 C s Vector 197 Occ=0.000000D+00 E= 1.332961D+00 MO Center= 2.1D-01, 1.2D-01, 2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.096284 2 C s 101 -8.784639 4 C s 39 -4.402867 2 C s 188 -4.289374 7 C s 184 4.045296 7 C s 159 2.870740 6 F s 275 2.791648 10 C s 97 -2.615713 4 C s 103 -2.408989 4 C py 271 -2.408943 10 C s Vector 198 Occ=0.000000D+00 E= 1.341574D+00 MO Center= 4.2D-02, 2.9D-02, 1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.823068 4 C s 184 -9.489540 7 C s 97 9.060570 4 C s 358 5.628444 13 C s 188 5.213215 7 C s 43 4.345614 2 C s 93 -2.719239 4 C s 98 2.495672 4 C px 449 -2.431019 16 F s 39 -2.305261 2 C s Vector 199 Occ=0.000000D+00 E= 1.343901D+00 MO Center= -7.2D-02, 5.2D-02, 3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.872427 13 C s 188 -7.238431 7 C s 101 6.602329 4 C s 97 6.362023 4 C s 39 -5.693304 2 C s 43 -5.098106 2 C s 271 -4.933458 10 C s 278 -3.638513 10 C pz 275 -3.611444 10 C s 449 -3.452007 16 F s Vector 200 Occ=0.000000D+00 E= 1.350324D+00 MO Center= -5.9D-01, -4.7D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.383684 10 C s 275 -6.361642 10 C s 101 5.603392 4 C s 97 -3.387123 4 C s 43 -2.698197 2 C s 267 -2.372939 10 C s 188 2.253744 7 C s 184 -2.161820 7 C s 242 2.137261 9 F s 159 -1.982262 6 F s Vector 201 Occ=0.000000D+00 E= 1.355687D+00 MO Center= 1.5D-01, 7.1D-02, 7.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.691675 7 C s 184 -7.712059 7 C s 275 -6.269212 10 C s 271 5.320974 10 C s 97 3.640857 4 C s 362 -3.377065 13 C s 274 -3.338247 10 C pz 278 2.892036 10 C pz 43 -2.863467 2 C s 187 -2.804769 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359786D+00 MO Center= -1.4D-01, -4.3D-01, 9.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.293950 7 C s 362 -5.677552 13 C s 101 -4.223257 4 C s 39 4.041279 2 C s 213 3.452550 8 F s 217 -3.326215 8 F s 43 3.306509 2 C s 191 2.650094 7 C pz 271 2.662378 10 C s 391 2.265895 14 F s Vector 203 Occ=0.000000D+00 E= 1.364866D+00 MO Center= 8.8D-02, 1.1D-01, 2.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.121900 2 C s 101 -10.788645 4 C s 362 -9.571041 13 C s 275 9.482239 10 C s 103 -4.601108 4 C py 278 3.311916 10 C pz 45 -2.810229 2 C py 188 -2.772283 7 C s 387 -2.699315 14 F s 391 2.705975 14 F s Vector 204 Occ=0.000000D+00 E= 1.372718D+00 MO Center= -8.6D-02, 1.3D-01, -8.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.660992 4 C s 275 11.206312 10 C s 188 -10.351188 7 C s 362 -7.541458 13 C s 43 -7.039489 2 C s 97 -4.693607 4 C s 184 3.950183 7 C s 271 -3.823724 10 C s 39 -2.833939 2 C s 126 -2.763170 5 F s Vector 205 Occ=0.000000D+00 E= 1.379407D+00 MO Center= 4.3D-01, -3.0D-02, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.154929 10 C s 101 -10.157866 4 C s 189 -5.093394 7 C px 188 -4.566380 7 C s 271 -3.489519 10 C s 191 -3.456878 7 C pz 97 3.435100 4 C s 278 -3.094604 10 C pz 276 -2.808770 10 C px 102 -2.794282 4 C px Vector 206 Occ=0.000000D+00 E= 1.384284D+00 MO Center= 4.7D-01, -2.4D-01, 4.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.802796 10 C s 188 -5.665574 7 C s 362 -5.693745 13 C s 43 5.421070 2 C s 358 -3.777852 13 C s 300 3.338320 11 F s 101 -2.678824 4 C s 387 2.348547 14 F s 272 -2.187859 10 C px 42 2.001630 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387469D+00 MO Center= 3.6D-02, 3.0D-01, 9.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.423218 4 C s 188 -5.163001 7 C s 362 -4.459566 13 C s 184 4.146999 7 C s 358 3.413642 13 C s 97 2.618503 4 C s 43 -2.581612 2 C s 189 2.526637 7 C px 242 -2.227800 9 F s 126 2.200798 5 F s Vector 208 Occ=0.000000D+00 E= 1.391938D+00 MO Center= -3.2D-02, 3.9D-01, -4.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.138256 7 C s 275 -15.461849 10 C s 101 -8.391877 4 C s 362 6.475498 13 C s 39 -5.352338 2 C s 97 4.162989 4 C s 102 -3.824536 4 C px 43 -3.370882 2 C s 300 -3.178220 11 F s 14 2.221923 1 F s Vector 209 Occ=0.000000D+00 E= 1.395620D+00 MO Center= -1.7D-02, -2.4D-01, 9.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.480478 7 C s 101 -10.414301 4 C s 184 6.920442 7 C s 358 -6.638711 13 C s 275 -5.809034 10 C s 274 3.558242 10 C pz 102 -3.062834 4 C px 278 2.606677 10 C pz 445 2.549277 16 F s 271 2.391903 10 C s Vector 210 Occ=0.000000D+00 E= 1.409351D+00 MO Center= 5.3D-02, 2.3D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.700696 4 C s 275 -16.125386 10 C s 362 5.910079 13 C s 189 5.869518 7 C px 271 5.204546 10 C s 184 -4.992462 7 C s 43 -4.958311 2 C s 358 -4.825723 13 C s 102 3.736504 4 C px 191 3.718267 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413623D+00 MO Center= -4.5D-01, 8.7D-01, 1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.742792 10 C s 39 6.429260 2 C s 362 -5.895048 13 C s 188 3.937799 7 C s 43 -3.771543 2 C s 416 -3.464402 15 F s 101 -3.200765 4 C s 10 -3.138358 1 F s 14 3.084107 1 F s 97 -2.490100 4 C s Vector 212 Occ=0.000000D+00 E= 1.420611D+00 MO Center= 8.0D-01, -2.5D-01, 4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.719916 7 C s 275 -18.591634 10 C s 362 5.071684 13 C s 101 -3.840707 4 C s 191 3.758579 7 C pz 278 2.816532 10 C pz 276 2.564074 10 C px 277 2.531810 10 C py 97 -2.156781 4 C s 213 1.889457 8 F s Vector 213 Occ=0.000000D+00 E= 1.426665D+00 MO Center= -4.8D-02, -4.0D-01, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.723724 13 C s 275 -7.534092 10 C s 271 5.033802 10 C s 43 -4.991256 2 C s 358 -4.659187 13 C s 278 -4.622972 10 C pz 97 -3.823248 4 C s 103 2.803351 4 C py 213 2.744352 8 F s 242 -2.739303 9 F s Vector 214 Occ=0.000000D+00 E= 1.430103D+00 MO Center= -3.8D-01, 7.0D-02, -1.0D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.989227 7 C s 275 -20.708606 10 C s 101 -18.947200 4 C s 102 -4.610887 4 C px 191 4.143252 7 C pz 190 3.908606 7 C py 246 -3.819658 9 F s 278 3.826421 10 C pz 43 3.265245 2 C s 276 3.076480 10 C px Vector 215 Occ=0.000000D+00 E= 1.436735D+00 MO Center= 3.5D-01, -2.5D-01, 1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.132491 7 C s 101 -15.777761 4 C s 358 -5.761518 13 C s 43 5.535484 2 C s 97 5.440863 4 C s 275 -5.037840 10 C s 271 -3.815369 10 C s 362 -3.380568 13 C s 361 -3.070570 13 C pz 416 2.367977 15 F s Vector 216 Occ=0.000000D+00 E= 1.442401D+00 MO Center= -5.8D-01, 2.0D-01, 1.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.298824 7 C s 43 -9.105747 2 C s 184 -5.810067 7 C s 39 -4.649025 2 C s 103 3.975209 4 C py 189 -3.497669 7 C px 360 -3.176519 13 C py 99 -3.051620 4 C py 102 -2.745127 4 C px 41 -2.588190 2 C py Vector 217 Occ=0.000000D+00 E= 1.459600D+00 MO Center= -1.1D-01, 1.6D-01, 8.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.084847 2 C s 101 -5.177761 4 C s 271 4.402995 10 C s 188 3.631602 7 C s 362 3.513758 13 C s 72 -2.971410 3 F s 387 2.740285 14 F s 333 -2.533037 12 F s 97 -2.483377 4 C s 304 -2.391548 11 F s Vector 218 Occ=0.000000D+00 E= 1.464841D+00 MO Center= 1.3D-01, 3.8D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.235516 13 C s 188 -9.509467 7 C s 275 -7.636614 10 C s 271 7.040704 10 C s 43 6.221591 2 C s 278 -3.848709 10 C pz 365 -2.643113 13 C pz 449 -2.430241 16 F s 130 2.212804 5 F s 184 2.037503 7 C s Vector 219 Occ=0.000000D+00 E= 1.466312D+00 MO Center= 5.2D-02, -1.5D-02, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.584495 4 C s 188 -9.038115 7 C s 39 -5.926581 2 C s 97 4.954115 4 C s 189 3.825862 7 C px 43 -3.533345 2 C s 126 3.388504 5 F s 130 -3.337905 5 F s 271 -2.984944 10 C s 274 -2.915447 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482206D+00 MO Center= -3.8D-01, 3.5D-01, 3.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.285192 10 C s 362 -7.419093 13 C s 101 7.308770 4 C s 184 -6.743079 7 C s 130 -4.316570 5 F s 358 4.294337 13 C s 97 3.789318 4 C s 333 -3.613575 12 F s 159 -3.450809 6 F s 329 3.200992 12 F s Vector 221 Occ=0.000000D+00 E= 1.486664D+00 MO Center= 2.6D-02, -2.1D-01, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.349731 4 C s 358 4.262808 13 C s 271 -4.209974 10 C s 362 -3.369299 13 C s 246 -3.211514 9 F s 387 -3.074899 14 F s 188 2.874903 7 C s 274 -2.769584 10 C pz 189 2.615810 7 C px 191 2.618871 7 C pz Vector 222 Occ=0.000000D+00 E= 1.496703D+00 MO Center= -4.8D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.573515 10 C s 43 -6.974675 2 C s 39 -4.727492 2 C s 97 -4.420511 4 C s 362 -4.055112 13 C s 271 3.626040 10 C s 68 -3.166519 3 F s 72 3.076449 3 F s 188 3.028079 7 C s 467 2.743363 17 H s Vector 223 Occ=0.000000D+00 E= 1.501393D+00 MO Center= 7.9D-02, 2.2D-02, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.812416 10 C s 101 -14.287945 4 C s 362 -10.756888 13 C s 39 8.150590 2 C s 43 5.999661 2 C s 304 -5.109033 11 F s 185 4.999606 7 C px 276 -4.498759 10 C px 333 -4.032303 12 F s 97 3.655630 4 C s Vector 224 Occ=0.000000D+00 E= 1.509884D+00 MO Center= 3.2D-01, -2.1D-01, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.800931 13 C s 275 -7.224118 10 C s 188 6.701827 7 C s 391 -4.176598 14 F s 420 -3.811378 15 F s 354 -3.697658 13 C s 359 3.548963 13 C px 184 3.437361 7 C s 39 3.325922 2 C s 372 -3.101873 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516503D+00 MO Center= -7.0D-01, -2.0D-01, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.890061 4 C s 43 -10.828365 2 C s 358 7.954995 13 C s 39 6.234124 2 C s 362 -4.611369 13 C s 130 -4.187843 5 F s 217 -3.989385 8 F s 72 -3.209575 3 F s 103 3.062205 4 C py 449 -3.043596 16 F s Vector 226 Occ=0.000000D+00 E= 1.539388D+00 MO Center= 1.9D-01, -1.2D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.385197 10 C s 101 -10.001764 4 C s 362 -7.221616 13 C s 271 6.891380 10 C s 97 -4.933324 4 C s 189 -3.857120 7 C px 358 3.665648 13 C s 188 -3.578380 7 C s 391 -3.542774 14 F s 185 -3.198897 7 C px Vector 227 Occ=0.000000D+00 E= 1.542400D+00 MO Center= -1.5D-01, 2.9D-01, -6.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.827914 4 C s 275 18.120527 10 C s 188 -15.927485 7 C s 43 -14.773385 2 C s 362 -10.131744 13 C s 97 -6.891628 4 C s 184 6.823348 7 C s 358 -6.324028 13 C s 333 -5.747349 12 F s 130 -5.422960 5 F s Vector 228 Occ=0.000000D+00 E= 1.545649D+00 MO Center= -3.3D-01, 1.3D-01, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.935662 10 C s 188 -10.948053 7 C s 358 9.095143 13 C s 271 -8.462200 10 C s 39 -6.848888 2 C s 184 5.904531 7 C s 362 -5.554610 13 C s 97 4.651093 4 C s 101 3.504608 4 C s 273 3.092897 10 C py Vector 229 Occ=0.000000D+00 E= 1.557742D+00 MO Center= 4.0D-01, -4.9D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.772259 7 C s 362 -5.939401 13 C s 271 -4.723417 10 C s 184 -4.459347 7 C s 275 4.295007 10 C s 43 -3.925334 2 C s 97 -3.552908 4 C s 217 -2.592696 8 F s 290 2.465593 10 C dzz 40 2.234740 2 C px Vector 230 Occ=0.000000D+00 E= 1.582118D+00 MO Center= -6.1D-01, 3.3D-01, -4.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.549448 2 C s 101 -14.430686 4 C s 43 11.139591 2 C s 358 -5.181480 13 C s 35 -4.275342 2 C s 97 4.293902 4 C s 275 3.954581 10 C s 246 3.824705 9 F s 58 -3.510281 2 C dzz 449 3.267705 16 F s Vector 231 Occ=0.000000D+00 E= 1.582524D+00 MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.143441 4 C s 358 -10.050561 13 C s 43 -7.795718 2 C s 271 -6.668082 10 C s 97 5.648252 4 C s 275 -4.766216 10 C s 188 -4.259841 7 C s 184 3.938636 7 C s 333 3.678755 12 F s 354 3.343620 13 C s Vector 232 Occ=0.000000D+00 E= 1.590664D+00 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.341622 7 C s 101 -10.724073 4 C s 362 -9.800910 13 C s 275 8.227609 10 C s 217 -6.200023 8 F s 184 6.165358 7 C s 246 -5.600805 9 F s 333 -5.554210 12 F s 271 5.312312 10 C s 358 4.511149 13 C s Vector 233 Occ=0.000000D+00 E= 1.608937D+00 MO Center= 2.7D-02, -1.7D-01, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.709970 10 C s 97 -9.579609 4 C s 43 -5.591231 2 C s 184 -5.191152 7 C s 358 5.103717 13 C s 275 -4.053405 10 C s 188 3.823865 7 C s 333 -3.793431 12 F s 362 3.394086 13 C s 101 3.354320 4 C s Vector 234 Occ=0.000000D+00 E= 1.616422D+00 MO Center= -2.5D-01, 8.4D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.581696 4 C s 271 -13.488674 10 C s 275 -11.547609 10 C s 358 -10.358362 13 C s 101 9.041785 4 C s 43 -4.554664 2 C s 188 4.425529 7 C s 333 4.410076 12 F s 93 -4.081661 4 C s 130 -4.074133 5 F s Vector 235 Occ=0.000000D+00 E= 1.623595D+00 MO Center= 9.6D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.859976 7 C s 101 10.344211 4 C s 39 -8.292788 2 C s 180 -7.651072 7 C s 43 -7.380477 2 C s 198 -6.006477 7 C dxx 246 -5.954052 9 F s 358 -5.838012 13 C s 275 5.646907 10 C s 97 -5.497224 4 C s Vector 236 Occ=0.000000D+00 E= 1.646211D+00 MO Center= 4.7D-01, 9.2D-02, 7.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.443799 13 C s 271 -11.839412 10 C s 97 11.508547 4 C s 101 8.577498 4 C s 43 -6.620919 2 C s 275 -5.852418 10 C s 39 5.822768 2 C s 354 -4.842361 13 C s 362 4.475953 13 C s 375 -3.956965 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664177D+00 MO Center= 4.7D-01, 7.7D-02, 3.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.087576 7 C s 188 13.652855 7 C s 101 -10.636428 4 C s 358 -7.288347 13 C s 275 -6.710051 10 C s 97 -6.078627 4 C s 180 -4.816380 7 C s 43 4.787776 2 C s 39 -3.992493 2 C s 203 -3.980183 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.666288D+00 MO Center= -2.4D-02, -3.2D-01, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.182798 7 C s 275 -9.807920 10 C s 358 -9.232623 13 C s 188 7.617075 7 C s 39 -7.069006 2 C s 271 -6.770251 10 C s 97 -6.333839 4 C s 362 5.249245 13 C s 180 -4.369629 7 C s 201 -4.038986 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694683D+00 MO Center= 1.1D-02, -1.4D-01, 8.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.638007 10 C s 97 20.860501 4 C s 358 -19.859601 13 C s 39 -10.415278 2 C s 101 9.178803 4 C s 275 6.668456 10 C s 267 -6.561957 10 C s 159 -5.425415 6 F s 43 -5.302638 2 C s 93 -5.120410 4 C s Vector 240 Occ=0.000000D+00 E= 1.709759D+00 MO Center= -1.9D-01, 2.9D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.428595 2 C s 97 -11.751828 4 C s 358 -11.245828 13 C s 43 5.724977 2 C s 184 -5.506285 7 C s 35 -4.851845 2 C s 271 4.853072 10 C s 272 -4.836985 10 C px 40 4.747174 2 C px 186 -4.676648 7 C py Vector 241 Occ=0.000000D+00 E= 1.750239D+00 MO Center= -1.7D-01, 4.3D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.633209 4 C s 39 19.178719 2 C s 271 13.434700 10 C s 101 8.968850 4 C s 358 -8.135185 13 C s 275 -7.726679 10 C s 35 -6.073542 2 C s 93 5.128377 4 C s 53 -4.577538 2 C dxx 329 -3.744835 12 F s Vector 242 Occ=0.000000D+00 E= 1.772156D+00 MO Center= 6.4D-02, -2.0D-01, -5.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.769601 7 C s 271 -14.561954 10 C s 358 11.515606 13 C s 188 -10.449795 7 C s 97 -10.266265 4 C s 180 -5.565275 7 C s 275 5.534967 10 C s 198 -3.940487 7 C dxx 267 3.848087 10 C s 203 -3.675564 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793993D+00 MO Center= -1.6D-01, -4.6D-03, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.564655 10 C s 242 3.321498 9 F s 275 3.085644 10 C s 304 -2.951312 11 F s 126 -2.881285 5 F s 100 2.785651 4 C pz 213 -2.750754 8 F s 387 -2.756672 14 F s 184 -2.568993 7 C s 186 -2.352203 7 C py Vector 244 Occ=0.000000D+00 E= 1.830572D+00 MO Center= -2.8D-01, 3.2D-01, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.377685 2 C s 271 7.064328 10 C s 97 5.622573 4 C s 184 4.340240 7 C s 445 -3.138306 16 F s 242 -3.017383 9 F s 10 -2.678454 1 F s 187 -2.660959 7 C pz 126 -2.425525 5 F s 213 -2.248487 8 F s Vector 245 Occ=0.000000D+00 E= 1.958220D+00 MO Center= 1.3D-02, -1.7D-01, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.937637 7 C s 275 -4.675406 10 C s 97 -3.997530 4 C s 39 3.002596 2 C s 101 -2.920150 4 C s 358 -2.312137 13 C s 449 1.437623 16 F s 271 1.106071 10 C s 276 1.067776 10 C px 191 0.954987 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975358D+00 MO Center= 6.1D-01, -5.3D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.564715 4 C s 39 -4.187912 2 C s 184 -3.227045 7 C s 275 2.288628 10 C s 362 -1.861035 13 C s 271 1.818229 10 C s 188 1.630274 7 C s 43 -1.342990 2 C s 185 1.306172 7 C px 93 -1.148730 4 C s Vector 247 Occ=0.000000D+00 E= 1.991532D+00 MO Center= 2.8D-01, 1.0D-02, -3.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.940817 2 C s 97 -3.269234 4 C s 188 -2.115656 7 C s 43 1.966695 2 C s 358 1.818353 13 C s 189 1.451074 7 C px 40 1.383131 2 C px 35 -1.208955 2 C s 246 1.142877 9 F s 14 -1.047206 1 F s Vector 248 Occ=0.000000D+00 E= 2.002127D+00 MO Center= 1.9D-02, 4.7D-02, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.310201 2 C s 188 -2.763418 7 C s 184 -2.267924 7 C s 271 2.035711 10 C s 358 -2.010498 13 C s 97 -1.757267 4 C s 14 -1.605350 1 F s 100 1.499794 4 C pz 273 -1.480772 10 C py 101 1.441129 4 C s Vector 249 Occ=0.000000D+00 E= 2.010074D+00 MO Center= 3.3D-02, -7.3D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.100876 10 C s 101 3.618202 4 C s 188 -3.477587 7 C s 97 -2.648889 4 C s 43 -2.018260 2 C s 39 1.526257 2 C s 126 1.416639 5 F s 100 -1.163482 4 C pz 362 -1.081940 13 C s 445 1.053081 16 F s Vector 250 Occ=0.000000D+00 E= 2.029024D+00 MO Center= -4.1D-01, -8.3D-02, -6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.649818 4 C s 39 -4.134941 2 C s 187 -2.299822 7 C pz 188 -2.227068 7 C s 272 -1.379921 10 C px 274 -1.372943 10 C pz 93 -1.341253 4 C s 101 1.334738 4 C s 184 -1.301753 7 C s 275 -1.193817 10 C s Vector 251 Occ=0.000000D+00 E= 2.037218D+00 MO Center= 5.9D-01, -1.1D-01, 9.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.402518 4 C s 39 -2.897631 2 C s 184 -2.790835 7 C s 188 -2.550153 7 C s 358 -2.488671 13 C s 43 -2.457484 2 C s 97 2.374888 4 C s 360 1.717199 13 C py 391 1.521830 14 F s 449 -1.528115 16 F s Vector 252 Occ=0.000000D+00 E= 2.043932D+00 MO Center= 8.1D-01, -2.4D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.786510 2 C s 184 -2.364761 7 C s 275 -2.128943 10 C s 362 2.117527 13 C s 272 2.046976 10 C px 300 -1.963024 11 F s 329 -1.914856 12 F s 97 1.711946 4 C s 359 -1.675417 13 C px 358 1.653868 13 C s Vector 253 Occ=0.000000D+00 E= 2.053895D+00 MO Center= 6.2D-03, 6.2D-02, -2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.899358 7 C s 362 -4.246469 13 C s 275 3.119437 10 C s 43 -2.930230 2 C s 39 2.635112 2 C s 184 2.177603 7 C s 333 -1.817446 12 F s 358 1.820291 13 C s 271 1.719463 10 C s 217 -1.657481 8 F s Vector 254 Occ=0.000000D+00 E= 2.064591D+00 MO Center= 9.9D-02, -2.2D-01, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.492089 10 C s 97 4.205617 4 C s 101 3.320276 4 C s 271 -2.957512 10 C s 188 2.290235 7 C s 358 1.874742 13 C s 43 -1.770328 2 C s 39 -1.654476 2 C s 191 1.429850 7 C pz 93 -1.286178 4 C s Vector 255 Occ=0.000000D+00 E= 2.073328D+00 MO Center= -3.0D-01, -3.3D-01, -5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.600606 13 C s 101 4.103637 4 C s 362 -3.843710 13 C s 39 3.318963 2 C s 97 -2.842808 4 C s 274 -2.568057 10 C pz 184 -2.405448 7 C s 271 -1.547857 10 C s 275 1.514698 10 C s 189 1.466844 7 C px Vector 256 Occ=0.000000D+00 E= 2.086379D+00 MO Center= 1.3D-01, 4.9D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.413482 7 C s 43 4.155760 2 C s 184 -2.865453 7 C s 97 -2.752791 4 C s 101 -2.655257 4 C s 14 -2.429259 1 F s 271 2.430166 10 C s 358 -1.964006 13 C s 39 1.768948 2 C s 217 1.559559 8 F s Vector 257 Occ=0.000000D+00 E= 2.090560D+00 MO Center= 4.4D-01, -4.1D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.753906 2 C s 188 -5.272032 7 C s 358 4.358933 13 C s 184 -3.873732 7 C s 101 3.366090 4 C s 97 2.516618 4 C s 35 -1.828902 2 C s 362 1.506017 13 C s 354 -1.370654 13 C s 53 -1.356063 2 C dxx Vector 258 Occ=0.000000D+00 E= 2.101232D+00 MO Center= 2.7D-01, 1.3D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.641098 10 C s 97 4.054438 4 C s 358 2.383019 13 C s 101 -2.123050 4 C s 189 -2.029938 7 C px 271 -2.022207 10 C s 213 -1.849001 8 F s 362 -1.826298 13 C s 185 1.625612 7 C px 304 -1.481098 11 F s Vector 259 Occ=0.000000D+00 E= 2.112856D+00 MO Center= -4.2D-01, -9.9D-02, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.075465 7 C s 101 -6.869566 4 C s 271 -5.888798 10 C s 184 -3.915847 7 C s 39 3.765107 2 C s 275 -3.264271 10 C s 99 -2.280807 4 C py 98 1.909646 4 C px 102 -1.887682 4 C px 213 1.581021 8 F s Vector 260 Occ=0.000000D+00 E= 2.116204D+00 MO Center= 1.0D-01, -1.7D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.435811 4 C s 39 4.403056 2 C s 184 -3.366410 7 C s 271 -2.945888 10 C s 188 -2.757724 7 C s 101 1.992305 4 C s 130 -1.727200 5 F s 35 -1.588669 2 C s 185 1.309191 7 C px 53 -1.163376 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135478D+00 MO Center= -6.0D-01, 6.7D-03, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.546556 4 C s 275 3.710802 10 C s 184 -2.840988 7 C s 271 2.521053 10 C s 188 -2.005103 7 C s 93 -1.826283 4 C s 358 -1.579042 13 C s 100 1.515424 4 C pz 126 -1.475809 5 F s 300 -1.389792 11 F s Vector 262 Occ=0.000000D+00 E= 2.147342D+00 MO Center= 3.9D-01, 3.0D-01, 2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.564374 13 C s 184 -6.990310 7 C s 274 -2.691709 10 C pz 275 -2.677392 10 C s 362 2.555198 13 C s 354 -2.496965 13 C s 185 -2.354987 7 C px 39 -2.091757 2 C s 97 -2.061272 4 C s 217 1.883969 8 F s Vector 263 Occ=0.000000D+00 E= 2.181379D+00 MO Center= -6.2D-01, 3.3D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.923600 7 C s 271 -5.936725 10 C s 97 -3.702986 4 C s 358 3.647063 13 C s 188 3.316684 7 C s 246 -1.712291 9 F s 329 1.678246 12 F s 98 -1.560739 4 C px 361 -1.502114 13 C pz 274 -1.281401 10 C pz Vector 264 Occ=0.000000D+00 E= 2.202868D+00 MO Center= 3.7D-01, 4.3D-02, -3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.221627 10 C s 97 -5.263023 4 C s 39 5.099192 2 C s 333 -3.072264 12 F s 186 -2.999560 7 C py 267 -2.731804 10 C s 273 2.402274 10 C py 275 2.211978 10 C s 358 -2.067022 13 C s 329 -1.937674 12 F s Vector 265 Occ=0.000000D+00 E= 2.220885D+00 MO Center= -6.6D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.252811 4 C s 39 -4.648333 2 C s 188 4.138403 7 C s 362 -3.134372 13 C s 43 -2.937054 2 C s 101 2.746761 4 C s 93 -2.115069 4 C s 130 -1.857166 5 F s 217 -1.859914 8 F s 35 1.756805 2 C s Vector 266 Occ=0.000000D+00 E= 2.236764D+00 MO Center= -2.9D-01, 5.8D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.925546 10 C s 184 -4.155578 7 C s 39 -3.491419 2 C s 101 2.333959 4 C s 275 2.257716 10 C s 304 -2.251051 11 F s 97 1.626786 4 C s 42 -1.593315 2 C pz 188 -1.593908 7 C s 267 -1.478623 10 C s Vector 267 Occ=0.000000D+00 E= 2.280531D+00 MO Center= 5.4D-02, -3.6D-01, 7.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.916738 7 C s 358 -7.279807 13 C s 101 4.564122 4 C s 97 -3.637348 4 C s 180 -3.247040 7 C s 213 -2.507175 8 F s 217 -2.307338 8 F s 186 -2.105981 7 C py 198 -2.090788 7 C dxx 203 -2.065625 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291935D+00 MO Center= 1.2D-01, -2.8D-01, 3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.869482 10 C s 184 -9.386212 7 C s 275 -4.313492 10 C s 187 -3.516212 7 C pz 188 3.283558 7 C s 358 -3.070623 13 C s 267 -2.896710 10 C s 43 -2.802625 2 C s 272 -2.307422 10 C px 97 -2.262541 4 C s Vector 269 Occ=0.000000D+00 E= 2.318221D+00 MO Center= 2.4D-01, 6.7D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.292567 10 C s 275 4.517941 10 C s 184 4.036243 7 C s 358 3.374214 13 C s 242 -2.828375 9 F s 39 -2.566810 2 C s 362 -2.020499 13 C s 187 -1.999233 7 C pz 246 -1.924284 9 F s 333 -1.814729 12 F s Vector 270 Occ=0.000000D+00 E= 2.329107D+00 MO Center= -1.7D-01, 9.2D-03, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.597078 13 C s 184 4.355656 7 C s 39 -3.598793 2 C s 272 2.742131 10 C px 100 2.492557 4 C pz 304 -2.225339 11 F s 300 -1.694417 11 F s 159 1.682002 6 F s 273 -1.680781 10 C py 186 1.615767 7 C py Vector 271 Occ=0.000000D+00 E= 2.339023D+00 MO Center= 4.3D-02, 2.3D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.818537 4 C s 184 -12.312162 7 C s 188 7.338773 7 C s 275 -4.941683 10 C s 101 -4.099976 4 C s 93 -3.223794 4 C s 180 2.945559 7 C s 271 2.576718 10 C s 186 -2.075637 7 C py 39 1.982328 2 C s Vector 272 Occ=0.000000D+00 E= 2.388130D+00 MO Center= 1.3D-01, -4.1D-01, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.807212 10 C s 184 4.730695 7 C s 97 -3.363117 4 C s 101 -2.729471 4 C s 358 -2.596874 13 C s 100 -2.191106 4 C pz 267 -2.166079 10 C s 43 1.864003 2 C s 359 1.838428 13 C px 188 1.707366 7 C s Vector 273 Occ=0.000000D+00 E= 2.412231D+00 MO Center= 2.4D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.254274 7 C s 97 1.929137 4 C s 275 -1.694908 10 C s 101 -1.585282 4 C s 184 -0.995396 7 C s 329 -0.925013 12 F s 271 0.846921 10 C s 360 0.847473 13 C py 391 0.776352 14 F s 41 -0.764590 2 C py Vector 274 Occ=0.000000D+00 E= 2.426044D+00 MO Center= 6.7D-02, 1.9D-02, 4.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.303780 10 C s 358 -4.919481 13 C s 184 -3.861954 7 C s 361 1.996321 13 C pz 272 -1.969732 10 C px 186 -1.783249 7 C py 275 -1.642630 10 C s 329 -1.115599 12 F s 391 1.048299 14 F s 387 0.973301 14 F s Vector 275 Occ=0.000000D+00 E= 2.444643D+00 MO Center= -3.6D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.437346 4 C s 184 3.738445 7 C s 271 2.854888 10 C s 159 -1.828592 6 F s 275 1.647808 10 C s 43 -1.635950 2 C s 213 -1.491811 8 F s 100 -1.414000 4 C pz 155 -1.372780 6 F s 101 1.303978 4 C s Vector 276 Occ=0.000000D+00 E= 2.459789D+00 MO Center= -8.1D-01, 4.2D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.147837 10 C s 97 -2.639499 4 C s 188 2.237591 7 C s 184 -1.983041 7 C s 187 -1.899401 7 C pz 39 -1.636107 2 C s 185 -1.419694 7 C px 273 -1.398796 10 C py 267 -1.361121 10 C s 101 -1.133266 4 C s Vector 277 Occ=0.000000D+00 E= 2.501488D+00 MO Center= 8.5D-02, 2.5D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.130326 7 C s 39 -3.310082 2 C s 186 1.838282 7 C py 362 1.805377 13 C s 358 -1.519579 13 C s 274 1.437257 10 C pz 271 1.418646 10 C s 101 -1.195592 4 C s 272 1.193381 10 C px 189 -1.105205 7 C px Vector 278 Occ=0.000000D+00 E= 2.526296D+00 MO Center= -1.4D-03, -1.7D-01, 6.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.074051 10 C s 188 2.908006 7 C s 97 2.177359 4 C s 358 2.117121 13 C s 98 2.093538 4 C px 100 -2.013755 4 C pz 43 -1.941653 2 C s 362 -1.828961 13 C s 304 -1.737918 11 F s 39 -1.681630 2 C s Vector 279 Occ=0.000000D+00 E= 2.539767D+00 MO Center= -3.1D-01, 3.0D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.042591 7 C s 100 2.950166 4 C pz 273 -2.651369 10 C py 126 -2.404091 5 F s 42 2.357165 2 C pz 14 -2.092142 1 F s 358 -2.062423 13 C s 333 2.016206 12 F s 159 1.763676 6 F s 10 -1.648200 1 F s Vector 280 Occ=0.000000D+00 E= 2.555440D+00 MO Center= -4.3D-01, 4.2D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.479514 4 C s 184 5.557625 7 C s 358 -4.364183 13 C s 43 -3.973311 2 C s 275 3.753714 10 C s 362 -3.645919 13 C s 271 2.769234 10 C s 217 -2.531310 8 F s 97 2.096169 4 C s 159 -2.008617 6 F s Vector 281 Occ=0.000000D+00 E= 2.571954D+00 MO Center= -2.1D-01, 4.2D-01, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.140598 10 C s 97 2.458422 4 C s 362 -2.155888 13 C s 273 1.654232 10 C py 358 1.560847 13 C s 14 -1.528193 1 F s 42 1.464715 2 C pz 246 -1.328212 9 F s 187 -1.296321 7 C pz 43 -1.276125 2 C s Vector 282 Occ=0.000000D+00 E= 2.585543D+00 MO Center= 5.4D-01, -1.9D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.448086 7 C s 97 -5.551510 4 C s 271 3.927459 10 C s 360 3.325418 13 C py 387 2.834893 14 F s 272 -2.451716 10 C px 329 -2.451013 12 F s 391 2.377959 14 F s 362 2.211391 13 C s 180 -2.186926 7 C s Vector 283 Occ=0.000000D+00 E= 2.601027D+00 MO Center= 5.9D-01, -2.8D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.318718 13 C px 416 -3.429186 15 F s 39 3.328202 2 C s 445 2.581478 16 F s 420 -2.522409 15 F s 275 2.356702 10 C s 449 2.125077 16 F s 97 -1.868757 4 C s 186 -1.845681 7 C py 374 1.804761 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.631908D+00 MO Center= 5.1D-01, -2.5D-01, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.344400 7 C s 271 -4.932876 10 C s 188 3.301514 7 C s 275 -3.188419 10 C s 358 -3.039242 13 C s 187 2.909804 7 C pz 360 2.666761 13 C py 97 2.296555 4 C s 272 2.271147 10 C px 213 -2.147837 8 F s Vector 285 Occ=0.000000D+00 E= 2.649359D+00 MO Center= 6.3D-01, -1.3D-01, 2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.986947 7 C s 358 -3.408219 13 C s 300 2.926307 11 F s 273 2.759334 10 C py 97 -2.529381 4 C s 272 -2.539823 10 C px 100 -2.154196 4 C pz 329 -2.164323 12 F s 304 1.984471 11 F s 180 -1.847876 7 C s Vector 286 Occ=0.000000D+00 E= 2.652581D+00 MO Center= -2.3D-01, 4.5D-02, -5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.950629 10 C s 184 -5.525619 7 C s 97 -4.570567 4 C s 39 4.452921 2 C s 186 -2.930745 7 C py 100 -2.612008 4 C pz 358 -2.502383 13 C s 267 -2.472439 10 C s 246 2.169663 9 F s 242 2.130425 9 F s Vector 287 Occ=0.000000D+00 E= 2.671264D+00 MO Center= 5.2D-02, -1.8D-01, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.764197 4 C s 271 -3.910080 10 C s 275 -2.393272 10 C s 126 2.163384 5 F s 100 -2.029467 4 C pz 93 -1.954268 4 C s 155 -1.560061 6 F s 101 1.466749 4 C s 416 -1.376275 15 F s 159 -1.361921 6 F s Vector 288 Occ=0.000000D+00 E= 2.683608D+00 MO Center= -1.6D-01, 4.5D-02, -2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.495798 7 C py 213 2.803169 8 F s 271 -2.797036 10 C s 184 2.664630 7 C s 39 -2.533167 2 C s 100 1.998934 4 C pz 35 1.882506 2 C s 201 -1.849853 7 C dyy 155 1.833317 6 F s 242 -1.841584 9 F s Vector 289 Occ=0.000000D+00 E= 2.699120D+00 MO Center= -5.0D-01, -1.4D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.772469 6 F s 100 2.233878 4 C pz 186 -2.136080 7 C py 93 -2.117117 4 C s 116 -1.896451 4 C dzz 97 1.849687 4 C s 98 1.659122 4 C px 272 1.619944 10 C px 99 1.539118 4 C py 184 -1.428643 7 C s Vector 290 Occ=0.000000D+00 E= 2.722300D+00 MO Center= 4.1D-01, -2.5D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.230540 7 C s 97 -5.408674 4 C s 188 -3.587953 7 C s 362 2.805235 13 C s 358 -2.302591 13 C s 180 -2.206121 7 C s 187 2.158646 7 C pz 361 2.088186 13 C pz 201 -1.783049 7 C dyy 300 -1.684341 11 F s Vector 291 Occ=0.000000D+00 E= 2.736526D+00 MO Center= 2.0D-01, 1.4D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.844670 10 C s 184 -4.848752 7 C s 358 -2.867184 13 C s 273 -2.414504 10 C py 187 -2.322820 7 C pz 126 2.242888 5 F s 288 -2.153914 10 C dyy 267 -2.111907 10 C s 329 1.901034 12 F s 242 -1.783030 9 F s Vector 292 Occ=0.000000D+00 E= 2.789695D+00 MO Center= -5.3D-01, 3.5D-01, -7.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.300262 4 C s 39 -5.460914 2 C s 101 -4.648421 4 C s 184 -4.493738 7 C s 185 2.600799 7 C px 466 2.300921 17 H s 99 2.240287 4 C py 43 2.146817 2 C s 41 1.801032 2 C py 271 1.769259 10 C s Vector 293 Occ=0.000000D+00 E= 2.814843D+00 MO Center= -5.9D-01, 4.9D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.192575 10 C s 358 -5.678429 13 C s 101 5.534228 4 C s 39 5.039389 2 C s 275 -5.018349 10 C s 267 -2.742874 10 C s 466 -2.743086 17 H s 272 -2.454657 10 C px 97 -2.429925 4 C s 362 2.345452 13 C s Vector 294 Occ=0.000000D+00 E= 2.827015D+00 MO Center= -8.1D-01, 2.4D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.023519 10 C s 39 3.720990 2 C s 101 3.600875 4 C s 466 -2.636599 17 H s 43 -2.049005 2 C s 57 1.898237 2 C dyz 97 -1.775008 4 C s 99 -1.673721 4 C py 187 -1.644103 7 C pz 242 -1.603700 9 F s Vector 295 Occ=0.000000D+00 E= 2.913934D+00 MO Center= -1.5D-01, -8.1D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.935281 10 C s 271 -5.365717 10 C s 358 4.089792 13 C s 362 -2.958944 13 C s 97 2.864737 4 C s 466 -2.633400 17 H s 185 2.501370 7 C px 354 -2.339917 13 C s 184 2.273211 7 C s 101 -2.239407 4 C s Vector 296 Occ=0.000000D+00 E= 2.938532D+00 MO Center= 2.8D-01, 1.2D-01, -4.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.871707 9 F s 286 2.588793 10 C dxy 186 -2.124247 7 C py 43 2.068579 2 C s 185 -1.998033 7 C px 466 -1.859476 17 H s 203 -1.733958 7 C dzz 275 -1.672848 10 C s 187 1.554286 7 C pz 373 -1.535878 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982021D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.429805 4 C s 275 -3.556245 10 C s 101 3.122170 4 C s 466 -2.637913 17 H s 40 -2.552053 2 C px 43 -2.526580 2 C s 39 -1.985636 2 C s 362 1.967259 13 C s 358 -1.643120 13 C s 116 -1.535338 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000072D+00 MO Center= -6.7D-01, -5.0D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.037149 4 C s 39 3.670136 2 C s 184 3.450116 7 C s 99 -2.670725 4 C py 112 2.548225 4 C dxy 213 2.070599 8 F s 199 2.040286 7 C dxy 186 1.922054 7 C py 273 1.655682 10 C py 333 -1.628112 12 F s Vector 299 Occ=0.000000D+00 E= 3.048231D+00 MO Center= -1.7D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.076947 7 C s 271 -3.174308 10 C s 113 2.294445 4 C dxz 186 2.301427 7 C py 187 2.214157 7 C pz 272 2.044647 10 C px 200 1.991754 7 C dxz 100 -1.864330 4 C pz 180 -1.775031 7 C s 466 -1.655719 17 H s Vector 300 Occ=0.000000D+00 E= 3.117229D+00 MO Center= 4.8D-03, 3.3D-02, -1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.904486 7 C s 43 2.740469 2 C s 184 2.434867 7 C s 97 -2.289174 4 C s 274 1.937913 10 C pz 213 1.829799 8 F s 358 -1.412130 13 C s 201 -1.385893 7 C dyy 98 -1.375661 4 C px 99 1.379794 4 C py Vector 301 Occ=0.000000D+00 E= 3.135565D+00 MO Center= 3.9D-01, -1.3D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.817818 2 C s 184 2.378272 7 C s 287 -1.857434 10 C dxz 373 1.786301 13 C dxy 271 -1.738985 10 C s 272 1.658831 10 C px 188 -1.558519 7 C s 300 -1.561021 11 F s 376 1.504650 13 C dyz 374 -1.247437 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152087D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.801906 7 C s 271 1.916563 10 C s 329 1.841787 12 F s 273 -1.808336 10 C py 362 -1.771150 13 C s 184 -1.682848 7 C s 288 -1.616889 10 C dyy 376 1.575725 13 C dyz 289 1.499624 10 C dyz 275 -1.396777 10 C s Vector 303 Occ=0.000000D+00 E= 3.245924D+00 MO Center= -3.3D-02, -7.1D-02, -9.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.911975 10 C s 188 2.654560 7 C s 416 2.058902 15 F s 329 1.940716 12 F s 126 -1.867016 5 F s 155 -1.738666 6 F s 185 -1.738950 7 C px 445 1.724312 16 F s 358 -1.714150 13 C s 99 -1.676313 4 C py Vector 304 Occ=0.000000D+00 E= 3.306770D+00 MO Center= -5.0D-01, 7.0D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.910122 7 C s 39 2.204828 2 C s 242 -1.910976 9 F s 101 -1.650210 4 C s 275 -1.435086 10 C s 466 1.371105 17 H s 99 -1.256081 4 C py 246 -1.140138 9 F s 186 1.108563 7 C py 53 -1.050832 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.328783D+00 MO Center= -3.9D-02, -5.3D-02, -3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.397441 7 C s 300 1.045542 11 F s 155 1.036026 6 F s 100 1.005553 4 C pz 272 -0.964475 10 C px 35 -0.948940 2 C s 466 0.869656 17 H s 101 -0.851889 4 C s 184 -0.754782 7 C s 112 -0.746953 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.348951D+00 MO Center= -1.0D+00, 5.3D-01, -7.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.740207 2 C dyz 68 1.448808 3 F s 38 1.441249 2 C pz 100 1.295100 4 C pz 55 1.258998 2 C dxz 42 1.210376 2 C pz 54 -1.053350 2 C dxy 126 -0.877622 5 F s 155 0.863787 6 F s 10 -0.800506 1 F s Vector 307 Occ=0.000000D+00 E= 3.365543D+00 MO Center= -2.1D-01, 1.4D-01, -8.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.544653 7 C s 101 -2.261790 4 C s 39 2.047563 2 C s 57 -1.634981 2 C dyz 10 1.437676 1 F s 300 -1.424643 11 F s 100 -1.344784 4 C pz 387 -1.285053 14 F s 98 1.271513 4 C px 185 1.274993 7 C px Vector 308 Occ=0.000000D+00 E= 3.384066D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.902401 4 C s 275 -2.245754 10 C s 188 -2.082500 7 C s 272 -2.057271 10 C px 39 -1.910798 2 C s 300 1.885574 11 F s 271 1.568038 10 C s 466 -1.518711 17 H s 445 1.225168 16 F s 41 1.154899 2 C py Vector 309 Occ=0.000000D+00 E= 3.398896D+00 MO Center= 2.6D-02, -5.5D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.991671 15 F s 275 1.834630 10 C s 39 -1.571025 2 C s 188 -1.533000 7 C s 374 -1.503908 13 C dxz 271 -1.485327 10 C s 360 -1.472624 13 C py 186 1.241456 7 C py 359 -1.208563 13 C px 361 -1.115249 13 C pz Vector 310 Occ=0.000000D+00 E= 3.430659D+00 MO Center= 1.1D-01, -5.7D-02, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.145695 4 C s 358 2.581724 13 C s 184 -1.980678 7 C s 466 -1.935033 17 H s 39 -1.637677 2 C s 242 -1.632796 9 F s 387 -1.577847 14 F s 360 -1.480061 13 C py 187 -1.458254 7 C pz 35 1.362381 2 C s Vector 311 Occ=0.000000D+00 E= 3.457518D+00 MO Center= -3.7D-02, -1.1D-02, 4.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.414320 4 C s 126 -1.873028 5 F s 300 -1.576520 11 F s 39 -1.525081 2 C s 213 -1.452417 8 F s 274 -1.453198 10 C pz 329 -1.446419 12 F s 416 -1.416085 15 F s 98 -1.313912 4 C px 374 1.284032 13 C dxz Vector 312 Occ=0.000000D+00 E= 3.460189D+00 MO Center= -1.2D+00, 6.3D-01, -6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.877435 7 C s 466 -2.444097 17 H s 43 -1.880856 2 C s 97 1.816562 4 C s 98 1.640051 4 C px 41 -1.581445 2 C py 40 -1.536131 2 C px 14 1.277068 1 F s 53 1.207751 2 C dxx 56 1.175888 2 C dyy Vector 313 Occ=0.000000D+00 E= 3.464947D+00 MO Center= -7.1D-01, 4.7D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.733643 13 C s 55 1.917281 2 C dxz 155 -1.600803 6 F s 100 -1.557560 4 C pz 445 -1.449106 16 F s 242 -1.409963 9 F s 42 1.348342 2 C pz 202 -1.306825 7 C dyz 466 -1.242289 17 H s 376 1.141908 13 C dyz Vector 314 Occ=0.000000D+00 E= 3.483150D+00 MO Center= -1.5D-01, 9.2D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.251790 10 C s 373 2.317150 13 C dxy 101 -2.133443 4 C s 155 2.059907 6 F s 445 1.891095 16 F s 115 -1.574967 4 C dyz 358 -1.534379 13 C s 41 -1.514141 2 C py 359 1.456257 13 C px 362 -1.393065 13 C s Vector 315 Occ=0.000000D+00 E= 3.517505D+00 MO Center= 1.5D-01, -3.3D-02, 7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.157281 7 C s 101 -4.356174 4 C s 376 -2.541577 13 C dyz 273 -1.804472 10 C py 300 -1.682410 11 F s 358 1.653865 13 C s 272 1.538010 10 C px 387 -1.432324 14 F s 374 1.417643 13 C dxz 391 -1.367203 14 F s Vector 316 Occ=0.000000D+00 E= 3.528685D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.147554 10 C s 374 -2.421670 13 C dxz 362 -2.267753 13 C s 376 -1.909524 13 C dyz 271 1.641309 10 C s 361 -1.599201 13 C pz 267 -1.426956 10 C s 290 -1.383942 10 C dzz 360 1.332252 13 C py 373 1.335007 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558625D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.545042 7 C s 358 4.506750 13 C s 361 -4.434374 13 C pz 275 -4.320366 10 C s 274 -3.527956 10 C pz 271 -2.545770 10 C s 272 1.948250 10 C px 377 1.881291 13 C dzz 101 -1.726152 4 C s 287 1.701477 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573091D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.692691 4 C s 188 -5.274177 7 C s 99 3.524320 4 C py 54 3.027550 2 C dxy 39 -2.566227 2 C s 41 2.524733 2 C py 275 2.010717 10 C s 43 -1.780953 2 C s 187 -1.457805 7 C pz 114 1.372625 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618959D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.445937 10 C s 185 3.177408 7 C px 187 2.807942 7 C pz 98 2.703796 4 C px 272 2.213693 10 C px 100 1.892026 4 C pz 111 1.797168 4 C dxx 97 1.722541 4 C s 200 1.688423 7 C dxz 274 1.569645 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630328D+00 MO Center= 1.9D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.678557 2 C s 188 2.567781 7 C s 185 1.976277 7 C px 43 -1.859249 2 C s 272 1.738813 10 C px 273 -1.641103 10 C py 329 1.541602 12 F s 200 -1.501038 7 C dxz 98 1.484185 4 C px 112 -1.443540 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655828D+00 MO Center= -3.1D-02, -6.4D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.225252 4 C s 43 -3.542181 2 C s 184 -3.342485 7 C s 98 2.725923 4 C px 274 -2.577035 10 C pz 188 -2.501707 7 C s 112 2.437069 4 C dxy 287 2.276669 10 C dxz 186 -2.102611 7 C py 187 -2.056161 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670828D+00 MO Center= -6.3D-01, 4.2D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.107917 4 C s 39 3.893384 2 C s 184 -3.668902 7 C s 40 3.030668 2 C px 43 -2.579692 2 C s 68 -2.267939 3 F s 329 2.139907 12 F s 466 2.128098 17 H s 36 1.940746 2 C px 99 -1.912215 4 C py Vector 323 Occ=0.000000D+00 E= 3.680966D+00 MO Center= -2.3D-01, 4.2D-02, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.443544 7 C s 101 -2.871196 4 C s 274 2.208390 10 C pz 187 2.140381 7 C pz 115 -2.085603 4 C dyz 287 -2.048146 10 C dxz 126 -2.022575 5 F s 466 1.704040 17 H s 98 -1.566121 4 C px 10 -1.486434 1 F s Vector 324 Occ=0.000000D+00 E= 3.696395D+00 MO Center= 5.8D-02, -7.5D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.622320 10 C dyz 97 2.510077 4 C s 271 -2.297836 10 C s 185 1.926201 7 C px 115 -1.669341 4 C dyz 98 1.630689 4 C px 113 1.614390 4 C dxz 287 -1.467668 10 C dxz 199 1.422098 7 C dxy 43 -1.408402 2 C s Vector 325 Occ=0.000000D+00 E= 3.703457D+00 MO Center= -1.8D-01, -1.4D-02, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.897785 4 C s 275 -5.716030 10 C s 112 2.448478 4 C dxy 43 -2.233174 2 C s 186 -2.193770 7 C py 362 2.065518 13 C s 289 -1.839746 10 C dyz 286 -1.764584 10 C dxy 115 1.678098 4 C dyz 185 -1.516833 7 C px Vector 326 Occ=0.000000D+00 E= 3.718841D+00 MO Center= -2.8D-01, -9.8D-02, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.267800 7 C s 113 -3.563476 4 C dxz 184 2.762449 7 C s 202 2.195602 7 C dyz 200 -2.038501 7 C dxz 275 -1.910221 10 C s 289 1.596861 10 C dyz 187 1.489805 7 C pz 199 1.397839 7 C dxy 43 -1.254032 2 C s Vector 327 Occ=0.000000D+00 E= 3.792973D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.914933 7 C s 275 -5.709549 10 C s 199 -2.836086 7 C dxy 198 -2.670584 7 C dxx 112 -2.262750 4 C dxy 290 2.228471 10 C dzz 289 2.188968 10 C dyz 300 -2.096686 11 F s 329 1.857734 12 F s 200 -1.775925 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822463D+00 MO Center= -9.0D-02, -8.5D-02, -5.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.782236 8 F s 242 -3.734121 9 F s 186 2.781085 7 C py 200 -2.687119 7 C dxz 466 2.271894 17 H s 115 2.250339 4 C dyz 182 2.071717 7 C py 155 -2.044986 6 F s 188 2.037194 7 C s 201 -1.999426 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883087D+00 MO Center= -1.1D-01, -1.7D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.694199 2 C s 466 2.307794 17 H s 40 2.177973 2 C px 185 -2.041827 7 C px 242 2.001527 9 F s 358 -1.959981 13 C s 213 -1.785494 8 F s 99 -1.755153 4 C py 126 1.757168 5 F s 274 1.743160 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949668D+00 MO Center= -6.6D-01, 3.0D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.240893 13 C s 275 -3.113793 10 C s 43 2.969460 2 C s 188 -2.942411 7 C s 466 2.556540 17 H s 155 2.539464 6 F s 416 2.454980 15 F s 445 -2.338897 16 F s 126 -2.276967 5 F s 359 -2.134116 13 C px Vector 331 Occ=0.000000D+00 E= 4.001706D+00 MO Center= -1.4D+00, 1.3D+00, -9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.286870 3 F s 10 -4.237388 1 F s 275 -3.483617 10 C s 14 2.500696 1 F s 72 -2.442920 3 F s 362 2.338293 13 C s 329 -1.940868 12 F s 155 -1.839493 6 F s 38 1.793595 2 C pz 271 1.763263 10 C s Vector 332 Occ=0.000000D+00 E= 4.036986D+00 MO Center= 1.7D-01, -6.0D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.473290 14 F s 445 -5.357108 16 F s 101 -4.562816 4 C s 275 -3.055577 10 C s 43 2.749160 2 C s 188 2.621128 7 C s 356 2.319396 13 C py 360 2.325976 13 C py 389 2.282073 14 F py 126 -1.974439 5 F s Vector 333 Occ=0.000000D+00 E= 4.048668D+00 MO Center= -1.5D+00, 7.6D-01, -5.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.459702 1 F s 416 3.446872 15 F s 42 -3.144512 2 C pz 271 -3.126400 10 C s 101 2.006807 4 C s 68 -1.995258 3 F s 188 -2.001674 7 C s 387 -1.854768 14 F s 72 -1.484156 3 F s 445 -1.491523 16 F s Vector 334 Occ=0.000000D+00 E= 4.052164D+00 MO Center= 1.7D-01, 2.6D-01, 1.1D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.247336 15 F s 445 -3.479763 16 F s 184 -2.750948 7 C s 68 2.439509 3 F s 300 2.305337 11 F s 358 -2.118116 13 C s 387 -1.897421 14 F s 42 1.649985 2 C pz 359 -1.623806 13 C px 433 -1.625917 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.099347D+00 MO Center= -5.8D-01, -1.9D-01, -6.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.991967 10 C s 155 4.818775 6 F s 126 -3.924244 5 F s 329 -3.661749 12 F s 213 3.462672 8 F s 97 -3.351171 4 C s 362 3.358412 13 C s 188 2.845820 7 C s 300 1.962375 11 F s 130 1.856853 5 F s Vector 336 Occ=0.000000D+00 E= 4.119025D+00 MO Center= -9.8D-02, 3.6D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.753042 4 C s 242 -4.941575 9 F s 188 -4.248061 7 C s 43 -4.144611 2 C s 10 -3.126504 1 F s 329 3.045664 12 F s 68 -3.022854 3 F s 416 3.018804 15 F s 97 -2.911122 4 C s 300 -2.658562 11 F s Vector 337 Occ=0.000000D+00 E= 4.127997D+00 MO Center= -1.5D+00, 4.8D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.979539 2 C s 184 3.499646 7 C s 155 -2.195696 6 F s 101 2.055155 4 C s 97 -1.864760 4 C s 199 -1.757345 7 C dxy 53 -1.623516 2 C dxx 35 -1.590313 2 C s 112 -1.468685 4 C dxy 40 1.391860 2 C px Vector 338 Occ=0.000000D+00 E= 4.141481D+00 MO Center= 6.4D-01, -1.1D-01, 7.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.042772 10 C s 188 4.997039 7 C s 300 -4.459800 11 F s 416 3.926885 15 F s 358 -3.640195 13 C s 445 3.120418 16 F s 213 3.086427 8 F s 362 3.015822 13 C s 39 -2.884771 2 C s 10 2.774218 1 F s Vector 339 Occ=0.000000D+00 E= 4.188292D+00 MO Center= 1.8D-01, -2.1D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.781224 11 F s 155 5.314899 6 F s 101 4.525828 4 C s 387 -3.658712 14 F s 68 2.946127 3 F s 275 -2.946032 10 C s 126 -2.820717 5 F s 329 2.636782 12 F s 100 2.408180 4 C pz 272 2.236786 10 C px Vector 340 Occ=0.000000D+00 E= 4.226692D+00 MO Center= 2.0D-01, -2.1D-01, 4.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.920546 9 F s 213 4.687678 8 F s 358 4.332715 13 C s 97 3.970080 4 C s 43 3.499303 2 C s 445 -3.506449 16 F s 10 3.014217 1 F s 387 -2.592270 14 F s 101 -2.559775 4 C s 39 -2.370339 2 C s Vector 341 Occ=0.000000D+00 E= 4.254366D+00 MO Center= 3.7D-01, 2.0D-01, 3.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.562169 10 C s 329 -4.061720 12 F s 68 -4.012676 3 F s 300 -3.803426 11 F s 101 -3.644692 4 C s 155 -3.564017 6 F s 10 -3.465432 1 F s 39 2.871398 2 C s 97 2.336481 4 C s 213 -2.291505 8 F s Vector 342 Occ=0.000000D+00 E= 4.276072D+00 MO Center= 2.8D-01, -1.6D-01, 6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.096376 7 C s 97 -3.528116 4 C s 445 3.288926 16 F s 275 -2.707861 10 C s 387 2.620254 14 F s 213 -2.574419 8 F s 362 2.539545 13 C s 10 1.895855 1 F s 358 -1.783135 13 C s 130 1.760363 5 F s Vector 343 Occ=0.000000D+00 E= 4.285739D+00 MO Center= -2.3D-02, -2.4D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.195254 4 C s 97 3.281082 4 C s 184 -2.995285 7 C s 329 2.994428 12 F s 126 -2.394925 5 F s 43 -2.114960 2 C s 271 -1.954131 10 C s 188 -1.675982 7 C s 10 -1.571043 1 F s 358 1.436138 13 C s Vector 344 Occ=0.000000D+00 E= 4.312604D+00 MO Center= -1.2D-01, -5.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.650300 4 C s 126 6.310771 5 F s 184 -5.293007 7 C s 43 -4.898616 2 C s 271 4.236529 10 C s 97 -4.122703 4 C s 213 4.115375 8 F s 329 -3.917644 12 F s 188 -3.687870 7 C s 155 3.234415 6 F s Vector 345 Occ=0.000000D+00 E= 4.322897D+00 MO Center= -1.1D-01, 7.2D-01, -5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.900512 10 C s 242 4.295830 9 F s 362 -4.249582 13 C s 329 4.134569 12 F s 184 -3.142733 7 C s 271 -3.006422 10 C s 300 2.699763 11 F s 126 -2.200266 5 F s 445 1.891750 16 F s 101 -1.854557 4 C s Vector 346 Occ=0.000000D+00 E= 4.328546D+00 MO Center= -8.1D-02, -1.8D-01, 4.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.255822 7 C s 184 -7.814934 7 C s 275 -6.317276 10 C s 242 4.936670 9 F s 101 -4.832778 4 C s 213 3.638813 8 F s 10 -3.258613 1 F s 445 -3.223939 16 F s 155 2.370905 6 F s 191 1.985267 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356535D+00 MO Center= 1.2D-01, -1.1D-01, -3.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.915113 4 C s 275 -13.044049 10 C s 362 8.831673 13 C s 43 -8.375694 2 C s 188 -3.701554 7 C s 103 3.123268 4 C py 300 -3.016514 11 F s 126 2.900748 5 F s 155 2.754544 6 F s 304 2.708915 11 F s Vector 348 Occ=0.000000D+00 E= 4.368841D+00 MO Center= 4.8D-01, -8.2D-01, -8.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.785255 7 C s 275 -12.776897 10 C s 101 -11.259623 4 C s 213 4.956413 8 F s 217 -3.278480 8 F s 242 3.119229 9 F s 191 2.991401 7 C pz 102 -2.622719 4 C px 271 -2.566747 10 C s 246 -2.491864 9 F s Vector 349 Occ=0.000000D+00 E= 4.381013D+00 MO Center= 3.3D-01, -1.2D-01, 2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.929070 7 C s 271 3.485283 10 C s 300 -3.406678 11 F s 275 -3.326845 10 C s 213 -3.114770 8 F s 242 2.912444 9 F s 97 -2.642878 4 C s 101 2.529484 4 C s 449 2.520679 16 F s 445 -2.489068 16 F s Vector 350 Occ=0.000000D+00 E= 4.405458D+00 MO Center= -7.3D-02, -7.1D-02, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.142153 10 C s 362 -4.403916 13 C s 242 -3.612932 9 F s 271 3.041260 10 C s 358 -3.037374 13 C s 43 -2.907377 2 C s 188 2.774667 7 C s 184 2.549628 7 C s 97 2.289560 4 C s 126 -2.211988 5 F s Vector 351 Occ=0.000000D+00 E= 4.418426D+00 MO Center= -5.6D-01, 2.8D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.038098 4 C s 275 -6.267601 10 C s 43 -6.098235 2 C s 97 3.582416 4 C s 188 2.790588 7 C s 329 -2.797148 12 F s 126 2.537115 5 F s 130 -2.489672 5 F s 39 -2.388193 2 C s 213 -2.167801 8 F s Vector 352 Occ=0.000000D+00 E= 4.429141D+00 MO Center= -6.0D-03, 2.6D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.667820 10 C s 362 -5.749357 13 C s 329 5.460393 12 F s 101 4.963825 4 C s 126 4.518560 5 F s 43 -4.371799 2 C s 333 -4.040529 12 F s 130 -3.440320 5 F s 184 -3.288633 7 C s 213 2.264640 8 F s Vector 353 Occ=0.000000D+00 E= 4.477468D+00 MO Center= -2.6D-01, 9.6D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.219679 2 C s 101 -2.228638 4 C s 271 -1.916000 10 C s 97 1.889841 4 C s 213 1.878251 8 F s 362 -1.750222 13 C s 184 -1.690359 7 C s 358 -1.688721 13 C s 181 -1.667138 7 C px 39 1.636027 2 C s Vector 354 Occ=0.000000D+00 E= 4.860477D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.704794 4 C s 43 -5.626764 2 C s 188 -2.493416 7 C s 184 1.542844 7 C s 36 -1.415762 2 C px 275 -1.416948 10 C s 103 1.365595 4 C py 467 1.347181 17 H s 469 -1.204781 17 H px 97 -1.019605 4 C s Vector 355 Occ=0.000000D+00 E= 6.302327D+00 MO Center= 1.2D+00, -7.9D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.051364 7 C s 101 -2.159825 4 C s 278 1.980690 10 C pz 362 -1.830481 13 C s 275 -1.281674 10 C s 43 1.258157 2 C s 190 0.944607 7 C py 384 0.886961 14 F px 271 0.868027 10 C s 380 -0.714743 14 F px Vector 356 Occ=0.000000D+00 E= 6.312765D+00 MO Center= 3.1D-01, -4.5D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.743284 10 C s 188 1.604817 7 C s 43 -1.311152 2 C s 103 0.847809 4 C py 213 0.763068 8 F s 189 -0.737226 7 C px 97 0.721137 4 C s 362 0.722612 13 C s 414 0.678842 15 F py 186 0.638439 7 C py Vector 357 Occ=0.000000D+00 E= 6.323049D+00 MO Center= -4.3D-01, 1.1D+00, -9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.788902 2 C s 188 -2.726374 7 C s 39 1.991807 2 C s 97 -1.506809 4 C s 101 -1.283598 4 C s 362 0.887802 13 C s 14 -0.851444 1 F s 67 0.819745 3 F pz 191 -0.768268 7 C pz 103 -0.740707 4 C py Vector 358 Occ=0.000000D+00 E= 6.331409D+00 MO Center= -3.5D-01, 2.5D-01, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.859743 2 C s 184 -1.025558 7 C s 72 -0.782391 3 F s 188 -0.782844 7 C s 443 -0.714548 16 F py 43 0.665382 2 C s 41 0.651702 2 C py 35 -0.576787 2 C s 439 0.571059 16 F py 14 -0.524438 1 F s Vector 359 Occ=0.000000D+00 E= 6.334307D+00 MO Center= 5.7D-01, -1.3D-01, 1.7D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.869070 10 C s 362 -2.319571 13 C s 43 -1.866150 2 C s 97 -1.442944 4 C s 188 1.234504 7 C s 360 -1.153630 13 C py 189 -1.056996 7 C px 391 -0.987267 14 F s 449 0.916055 16 F s 414 -0.884589 15 F py Vector 360 Occ=0.000000D+00 E= 6.343098D+00 MO Center= -8.8D-03, 2.2D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.256252 7 C s 39 -2.389422 2 C s 275 -2.316348 10 C s 43 -1.969865 2 C s 101 -1.244690 4 C s 102 -1.237800 4 C px 278 1.069986 10 C pz 184 1.032423 7 C s 276 0.758277 10 C px 35 0.675731 2 C s Vector 361 Occ=0.000000D+00 E= 6.354728D+00 MO Center= 4.3D-01, 4.1D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.579035 10 C s 188 -3.094412 7 C s 362 -3.103044 13 C s 358 -2.528496 13 C s 101 2.396637 4 C s 184 1.450366 7 C s 43 -1.349704 2 C s 365 0.923450 13 C pz 391 0.904125 14 F s 449 0.887586 16 F s Vector 362 Occ=0.000000D+00 E= 6.366083D+00 MO Center= -5.5D-01, 4.4D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.106621 10 C s 101 -3.945575 4 C s 189 -3.060998 7 C px 278 -1.932955 10 C pz 191 -1.779876 7 C pz 102 -1.515792 4 C px 97 1.345870 4 C s 39 -1.218847 2 C s 188 -1.151061 7 C s 358 1.056311 13 C s Vector 363 Occ=0.000000D+00 E= 6.380145D+00 MO Center= 5.8D-02, 7.8D-02, 7.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.376455 4 C s 188 -3.716342 7 C s 102 1.522934 4 C px 189 1.184653 7 C px 358 1.173232 13 C s 43 -1.082109 2 C s 184 1.047935 7 C s 97 -0.808113 4 C s 39 0.735031 2 C s 7 0.723492 1 F px Vector 364 Occ=0.000000D+00 E= 6.399066D+00 MO Center= -1.5D-01, 1.7D-01, -3.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.490770 10 C s 101 -2.280331 4 C s 188 -1.705846 7 C s 362 -1.148287 13 C s 449 -1.070713 16 F s 191 -1.025774 7 C pz 359 -0.990956 13 C px 189 -0.918484 7 C px 271 -0.846352 10 C s 384 -0.752349 14 F px Vector 365 Occ=0.000000D+00 E= 6.400159D+00 MO Center= 5.2D-01, -2.3D-02, -2.4D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.968047 4 C s 188 -3.064932 7 C s 97 -2.040026 4 C s 362 -1.986558 13 C s 39 1.703336 2 C s 275 1.332260 10 C s 358 -1.170067 13 C s 43 -1.046107 2 C s 272 -0.852949 10 C px 304 0.791210 11 F s Vector 366 Occ=0.000000D+00 E= 6.404731D+00 MO Center= 1.9D-01, 2.6D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.566141 7 C s 101 -2.291740 4 C s 275 -2.277738 10 C s 271 1.747154 10 C s 391 1.105987 14 F s 360 1.096701 13 C py 43 1.049110 2 C s 362 0.934366 13 C s 329 -0.792151 12 F s 189 -0.771080 7 C px Vector 367 Occ=0.000000D+00 E= 6.410537D+00 MO Center= -3.4D-02, -6.4D-02, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.190913 13 C s 271 -1.670834 10 C s 101 1.599299 4 C s 275 1.553903 10 C s 188 -1.415923 7 C s 43 -0.933193 2 C s 184 0.926728 7 C s 354 -0.911461 13 C s 420 -0.816031 15 F s 39 0.762443 2 C s Vector 368 Occ=0.000000D+00 E= 6.416331D+00 MO Center= 4.8D-02, -3.3D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.252685 4 C s 275 2.752902 10 C s 188 -2.532126 7 C s 43 -1.399291 2 C s 358 1.028272 13 C s 362 -1.028699 13 C s 184 -0.988907 7 C s 217 -0.917302 8 F s 187 -0.900331 7 C pz 449 -0.835550 16 F s Vector 369 Occ=0.000000D+00 E= 6.422425D+00 MO Center= -3.9D-01, -3.6D-01, -7.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.635299 4 C s 188 -2.325524 7 C s 102 1.438012 4 C px 362 -0.955349 13 C s 43 -0.925760 2 C s 189 0.928659 7 C px 130 -0.912579 5 F s 271 -0.915594 10 C s 152 -0.864210 6 F px 98 -0.742958 4 C px Vector 370 Occ=0.000000D+00 E= 6.435869D+00 MO Center= 2.3D-01, -1.6D-01, -2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.305267 7 C s 362 -1.898228 13 C s 101 1.701444 4 C s 43 -1.483448 2 C s 184 -1.475360 7 C s 333 -1.229964 12 F s 130 -1.170102 5 F s 100 1.136211 4 C pz 273 1.127863 10 C py 278 0.875583 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446794D+00 MO Center= 4.2D-01, -2.7D-01, -4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.494485 10 C s 188 3.372482 7 C s 101 -1.831490 4 C s 97 1.778290 4 C s 271 1.650630 10 C s 362 1.321326 13 C s 187 -1.248039 7 C pz 246 -1.015287 9 F s 217 -1.002381 8 F s 186 -0.974258 7 C py Vector 372 Occ=0.000000D+00 E= 6.456352D+00 MO Center= 5.8D-01, -3.0D-01, 7.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.059486 13 C s 362 1.465176 13 C s 275 1.425172 10 C s 43 -1.381248 2 C s 333 -1.347273 12 F s 354 -1.257611 13 C s 449 -1.219148 16 F s 246 -1.129546 9 F s 272 1.124955 10 C px 186 1.019999 7 C py Vector 373 Occ=0.000000D+00 E= 6.463118D+00 MO Center= -9.9D-02, 2.0D-01, -3.1D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.860074 4 C s 43 -2.753834 2 C s 275 -2.425295 10 C s 39 2.220155 2 C s 362 2.070112 13 C s 103 1.505940 4 C py 271 1.444453 10 C s 97 -1.385569 4 C s 99 -1.194271 4 C py 272 -1.132613 10 C px Vector 374 Occ=0.000000D+00 E= 6.505629D+00 MO Center= -6.8D-01, 3.1D-01, 7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.284213 4 C s 188 -5.080937 7 C s 275 3.992685 10 C s 184 2.760549 7 C s 362 -1.921524 13 C s 43 -1.531078 2 C s 445 1.356209 16 F s 272 1.107858 10 C px 155 -1.094474 6 F s 102 1.084147 4 C px Vector 375 Occ=0.000000D+00 E= 6.518078D+00 MO Center= -6.0D-01, -3.2D-01, -8.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.775123 7 C s 97 3.230778 4 C s 101 -3.205917 4 C s 275 -2.956400 10 C s 184 -2.518103 7 C s 271 2.482260 10 C s 39 -2.013821 2 C s 358 -1.191060 13 C s 130 -1.138844 5 F s 191 1.123078 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528765D+00 MO Center= 7.8D-01, 1.1D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.311296 10 C s 101 -1.484127 4 C s 188 -1.486964 7 C s 185 1.235373 7 C px 97 -1.172458 4 C s 186 1.163999 7 C py 159 1.157103 6 F s 362 -0.994429 13 C s 217 0.956243 8 F s 43 0.939440 2 C s Vector 377 Occ=0.000000D+00 E= 6.545682D+00 MO Center= -6.1D-01, -2.3D-01, -6.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.646991 4 C s 362 -3.678812 13 C s 43 -3.337787 2 C s 275 3.053183 10 C s 188 3.001049 7 C s 97 2.946479 4 C s 217 -2.195493 8 F s 130 -1.767458 5 F s 184 1.730126 7 C s 39 1.692783 2 C s Vector 378 Occ=0.000000D+00 E= 6.558753D+00 MO Center= 5.6D-01, -2.7D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.961987 10 C s 362 -4.979136 13 C s 188 3.156971 7 C s 184 2.942434 7 C s 101 -1.821334 4 C s 271 1.781339 10 C s 278 1.721366 10 C pz 246 -1.710918 9 F s 333 -1.655189 12 F s 242 -1.505701 9 F s Vector 379 Occ=0.000000D+00 E= 6.575159D+00 MO Center= -3.8D-02, -2.0D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.536795 4 C s 184 -3.524338 7 C s 188 -2.991911 7 C s 275 -2.968544 10 C s 271 -2.864905 10 C s 101 2.645579 4 C s 189 1.834342 7 C px 39 1.624403 2 C s 304 1.604639 11 F s 43 1.529846 2 C s Vector 380 Occ=0.000000D+00 E= 6.583214D+00 MO Center= 1.2D+00, -3.9D-02, -2.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.985494 10 C s 188 -7.590424 7 C s 271 4.863698 10 C s 184 -4.181929 7 C s 101 3.529006 4 C s 362 -3.081747 13 C s 333 -1.601777 12 F s 304 -1.503939 11 F s 267 -1.345718 10 C s 191 -1.135159 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618728D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.269971 4 C s 43 -5.377064 2 C s 39 -4.873076 2 C s 97 3.907719 4 C s 103 1.396112 4 C py 358 1.204262 13 C s 14 1.192496 1 F s 184 1.175537 7 C s 186 1.122834 7 C py 35 1.107231 2 C s Vector 382 Occ=0.000000D+00 E= 6.741609D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.239263 7 C s 275 -2.004441 10 C s 271 -1.572544 10 C s 101 1.494629 4 C s 184 1.443819 7 C s 97 1.290902 4 C s 43 -1.229621 2 C s 9 1.006771 1 F pz 39 -0.979939 2 C s 5 -0.747378 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781455D+00 MO Center= 5.9D-01, -6.1D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.448291 4 C s 385 -1.109416 14 F py 97 1.077453 4 C s 188 -0.911365 7 C s 360 0.837366 13 C py 381 0.819383 14 F py 356 -0.669110 13 C py 273 -0.638661 10 C py 391 0.636661 14 F s 442 0.601844 16 F px Vector 384 Occ=0.000000D+00 E= 6.819296D+00 MO Center= 2.1D-01, -4.3D-01, -4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.890909 4 C pz 273 -0.782730 10 C py 329 0.697668 12 F s 211 -0.682483 8 F py 290 0.640768 10 C dzz 297 -0.636529 11 F px 104 0.599815 4 C pz 185 -0.594242 7 C px 154 -0.586209 6 F pz 39 -0.580985 2 C s Vector 385 Occ=0.000000D+00 E= 6.829290D+00 MO Center= 4.8D-01, -2.2D-02, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.021276 7 C s 184 1.941608 7 C s 358 -1.337453 13 C s 362 -1.167868 13 C s 101 -1.033999 4 C s 442 -1.016149 16 F px 180 -0.925879 7 C s 271 0.889200 10 C s 355 -0.884009 13 C px 186 -0.856535 7 C py Vector 386 Occ=0.000000D+00 E= 6.878554D+00 MO Center= 8.8D-02, -6.4D-02, -1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.824377 7 C s 101 -2.891488 4 C s 275 -2.301015 10 C s 184 0.997768 7 C s 43 0.978883 2 C s 115 -0.804402 4 C dyz 297 -0.719492 11 F px 200 0.658167 7 C dxz 276 0.659894 10 C px 327 0.659832 12 F py Vector 387 Occ=0.000000D+00 E= 6.935248D+00 MO Center= 5.2D-01, -4.1D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.170357 2 C s 358 -1.022309 13 C s 211 0.913667 8 F py 288 0.739699 10 C dyy 99 0.729995 4 C py 241 -0.731879 9 F pz 362 0.728850 13 C s 190 -0.713193 7 C py 327 0.694545 12 F py 97 0.663565 4 C s Vector 388 Occ=0.000000D+00 E= 8.668364D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.461193 13 C s 271 -9.929345 10 C s 184 3.557384 7 C s 354 3.241919 13 C s 372 -3.029998 13 C dxx 375 -3.033899 13 C dyy 377 -2.976929 13 C dzz 366 -2.476899 13 C dxx 369 -2.475607 13 C dyy 371 -2.431860 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677107D+00 MO Center= -2.8D-02, -3.3D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.317190 7 C s 97 -8.872005 4 C s 358 -4.609810 13 C s 271 -3.734174 10 C s 180 2.805249 7 C s 203 -2.774588 7 C dzz 198 -2.737719 7 C dxx 201 -2.715158 7 C dyy 39 2.400971 2 C s 195 -2.216649 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700196D+00 MO Center= -1.1D+00, 6.4D-01, -7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.552294 2 C s 97 -6.347291 4 C s 271 4.540356 10 C s 184 -4.182989 7 C s 35 3.369467 2 C s 53 -3.001955 2 C dxx 58 -2.855534 2 C dzz 56 -2.836171 2 C dyy 358 2.667220 13 C s 101 -2.555421 4 C s Vector 391 Occ=0.000000D+00 E= 8.722395D+00 MO Center= -5.9D-01, 2.6D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.653752 4 C s 271 -5.504879 10 C s 39 5.284111 2 C s 358 -3.609550 13 C s 35 3.172740 2 C s 93 2.737730 4 C s 267 -2.225138 10 C s 101 -2.149682 4 C s 114 -2.067021 4 C dyy 116 -2.051926 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772595D+00 MO Center= 2.6D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.583863 7 C s 271 6.379820 10 C s 97 4.322405 4 C s 180 3.292163 7 C s 267 3.083219 10 C s 93 2.538090 4 C s 192 -1.938807 7 C dxx 197 -1.918275 7 C dzz 198 -1.920257 7 C dxx 203 -1.897966 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983799D+00 MO Center= 4.2D-01, -3.2D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.607887 4 C s 188 -1.292558 7 C s 275 1.052677 10 C s 397 -0.953296 14 F dxz 39 -0.896308 2 C s 457 0.769680 16 F dyz 271 0.666486 10 C s 428 -0.608669 15 F dyz 184 -0.586190 7 C s 101 0.580801 4 C s Vector 394 Occ=0.000000D+00 E= 8.992533D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.782084 4 C s 428 -0.729023 15 F dyz 188 0.675567 7 C s 39 -0.581670 2 C s 395 0.554253 14 F dxx 400 -0.527644 14 F dzz 425 0.526700 15 F dxy 251 -0.517391 9 F dxy 223 0.486703 8 F dxz 43 -0.445062 2 C s Vector 395 Occ=0.000000D+00 E= 9.008268D+00 MO Center= 1.6D-01, 1.1D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.307297 2 C s 188 -1.176862 7 C s 358 -1.012814 13 C s 184 -0.888602 7 C s 457 0.820886 16 F dyz 425 0.676488 15 F dxy 97 -0.637477 4 C s 454 0.630016 16 F dxy 14 -0.582870 1 F s 271 0.534695 10 C s Vector 396 Occ=0.000000D+00 E= 9.009917D+00 MO Center= -9.4D-01, -4.3D-01, -7.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.145058 7 C s 97 -1.115107 4 C s 39 1.061338 2 C s 136 0.705569 5 F dxz 101 -0.689483 4 C s 138 -0.670651 5 F dyz 167 -0.614716 6 F dyz 187 0.566641 7 C pz 165 0.467734 6 F dxz 184 0.469894 7 C s Vector 397 Occ=0.000000D+00 E= 9.010122D+00 MO Center= 7.7D-02, 3.3D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.711724 3 F dxz 358 -0.648206 13 C s 312 0.576933 11 F dyz 271 0.497411 10 C s 425 -0.464345 15 F dxy 20 0.430983 1 F dxz 39 -0.410657 2 C s 101 -0.384413 4 C s 329 0.376110 12 F s 184 0.372544 7 C s Vector 398 Occ=0.000000D+00 E= 9.020824D+00 MO Center= 7.7D-01, 1.5D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.229644 13 C s 39 1.114595 2 C s 188 0.925292 7 C s 312 -0.927466 11 F dyz 97 0.918420 4 C s 339 0.857279 12 F dxz 362 -0.785150 13 C s 275 0.605230 10 C s 213 0.550473 8 F s 318 0.452103 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023811D+00 MO Center= -7.6D-02, -1.4D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.903417 7 C s 101 -0.786960 4 C s 251 0.786686 9 F dxy 39 -0.705752 2 C s 126 -0.616152 5 F s 275 -0.578452 10 C s 271 -0.544050 10 C s 358 -0.540499 13 C s 78 0.480463 3 F dxz 329 -0.480635 12 F s Vector 400 Occ=0.000000D+00 E= 9.025705D+00 MO Center= 9.8D-01, -2.9D-01, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.022082 4 C s 223 0.724111 8 F dxz 312 -0.667871 11 F dyz 188 0.612523 7 C s 362 -0.541999 13 C s 275 0.524217 10 C s 35 0.491477 2 C s 425 -0.492449 15 F dxy 426 0.493583 15 F dxz 164 0.428175 6 F dxy Vector 401 Occ=0.000000D+00 E= 9.067830D+00 MO Center= -2.5D-01, 6.2D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.818522 10 C s 80 0.597325 3 F dyz 362 0.540896 13 C s 39 -0.504475 2 C s 77 0.484614 3 F dxy 72 0.469273 3 F s 101 -0.464450 4 C s 285 -0.457561 10 C dxx 19 -0.452334 1 F dxy 14 -0.434995 1 F s Vector 402 Occ=0.000000D+00 E= 9.083081D+00 MO Center= -2.6D-01, -2.7D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.023126 10 C s 358 0.854303 13 C s 135 0.583304 5 F dxy 251 -0.529476 9 F dxy 39 -0.480346 2 C s 164 -0.449342 6 F dxy 362 -0.448393 13 C s 187 -0.440893 7 C pz 136 0.435162 5 F dxz 267 0.432963 10 C s Vector 403 Occ=0.000000D+00 E= 9.087412D+00 MO Center= -1.7D-01, 6.6D-01, -6.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.199191 10 C s 275 1.052393 10 C s 77 0.765049 3 F dxy 101 0.764582 4 C s 43 -0.747886 2 C s 19 -0.598763 1 F dxy 80 0.598739 3 F dyz 362 -0.583813 13 C s 39 0.560065 2 C s 180 -0.559313 7 C s Vector 404 Occ=0.000000D+00 E= 9.098072D+00 MO Center= 4.9D-01, -6.2D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916100 14 F dxy 397 0.854415 14 F dxz 39 -0.598938 2 C s 180 0.556184 7 C s 402 -0.464235 14 F dxy 454 -0.461728 16 F dxy 271 0.443147 10 C s 403 -0.441868 14 F dxz 428 -0.417227 15 F dyz 358 -0.399273 13 C s Vector 405 Occ=0.000000D+00 E= 9.106036D+00 MO Center= 2.7D-01, 1.2D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.000476 7 C s 39 0.921446 2 C s 455 -0.683822 16 F dxz 101 0.635558 4 C s 275 -0.633935 10 C s 180 -0.568738 7 C s 271 -0.559246 10 C s 362 0.525905 13 C s 339 0.502147 12 F dxz 77 -0.483336 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114342D+00 MO Center= -9.3D-01, 3.6D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.608632 13 C s 97 -0.872950 4 C s 184 0.831997 7 C s 19 0.790153 1 F dxy 180 -0.673116 7 C s 43 0.585474 2 C s 185 -0.512118 7 C px 466 0.492592 17 H s 333 -0.459224 12 F s 188 -0.427852 7 C s Vector 407 Occ=0.000000D+00 E= 9.119226D+00 MO Center= -5.9D-01, 2.6D-01, -6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.175717 4 C s 19 -0.951747 1 F dxy 164 -0.784949 6 F dxy 362 -0.744758 13 C s 275 0.721461 10 C s 358 -0.715549 13 C s 271 0.557784 10 C s 77 -0.509745 3 F dxy 25 0.496233 1 F dxy 254 0.491504 9 F dyz Vector 408 Occ=0.000000D+00 E= 9.126153D+00 MO Center= 6.0D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.620077 4 C s 358 -1.558909 13 C s 271 1.322685 10 C s 93 0.661425 4 C s 354 0.624568 13 C s 362 -0.559109 13 C s 189 0.542746 7 C px 184 0.537438 7 C s 372 0.497663 13 C dxx 360 0.468008 13 C py Vector 409 Occ=0.000000D+00 E= 9.133739D+00 MO Center= -2.7D-01, -1.9D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.314220 10 C s 101 1.046116 4 C s 362 -0.756114 13 C s 338 -0.708856 12 F dxy 188 -0.689756 7 C s 43 -0.626306 2 C s 39 -0.603454 2 C s 97 -0.564210 4 C s 223 -0.520255 8 F dxz 130 0.491034 5 F s Vector 410 Occ=0.000000D+00 E= 9.140988D+00 MO Center= 7.0D-01, 1.8D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.447041 10 C s 43 0.754605 2 C s 186 -0.733212 7 C py 309 -0.711290 11 F dxy 251 0.676447 9 F dxy 252 0.643054 9 F dxz 39 0.637026 2 C s 362 -0.615031 13 C s 225 0.601421 8 F dyz 101 -0.535973 4 C s Vector 411 Occ=0.000000D+00 E= 9.148199D+00 MO Center= 4.1D-01, -2.2D-01, 7.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.364228 13 C s 354 -0.910455 13 C s 184 -0.855800 7 C s 164 -0.657803 6 F dxy 271 -0.638869 10 C s 188 0.627734 7 C s 97 0.601496 4 C s 35 -0.577076 2 C s 339 -0.574865 12 F dxz 43 -0.504374 2 C s Vector 412 Occ=0.000000D+00 E= 9.149551D+00 MO Center= -3.6D-01, 2.9D-01, -4.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.346963 4 C s 39 -0.754244 2 C s 43 -0.687242 2 C s 93 -0.642264 4 C s 77 -0.636287 3 F dxy 35 0.530044 2 C s 114 -0.529970 4 C dyy 20 0.486903 1 F dxz 19 -0.456347 1 F dxy 159 -0.436662 6 F s Vector 413 Occ=0.000000D+00 E= 9.162382D+00 MO Center= -6.2D-01, 7.6D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.678407 4 C s 39 -1.274813 2 C s 97 1.138298 4 C s 358 0.681014 13 C s 43 -0.676574 2 C s 42 -0.609398 2 C pz 184 0.580242 7 C s 338 -0.579820 12 F dxy 19 -0.555550 1 F dxy 188 -0.549443 7 C s Vector 414 Occ=0.000000D+00 E= 9.173555D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.855573 10 C s 267 -1.228599 10 C s 275 1.166606 10 C s 39 0.661385 2 C s 333 -0.580647 12 F s 304 -0.554848 11 F s 285 -0.517371 10 C dxx 288 -0.518623 10 C dyy 425 0.479560 15 F dxy 458 0.472579 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183568D+00 MO Center= -3.3D-01, 1.0D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.866376 7 C s 97 -1.441231 4 C s 100 -1.040466 4 C pz 358 -0.889149 13 C s 101 0.788094 4 C s 180 -0.759837 7 C s 273 0.701628 10 C py 188 -0.620847 7 C s 275 0.580216 10 C s 309 -0.566684 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186729D+00 MO Center= 1.9D-01, 6.9D-02, -2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.300037 7 C s 271 -1.885731 10 C s 180 -1.437798 7 C s 97 -1.423550 4 C s 201 -0.803025 7 C dyy 198 -0.774971 7 C dxx 203 -0.758152 7 C dzz 272 0.746368 10 C px 339 0.679209 12 F dxz 312 0.649780 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216139D+00 MO Center= 1.3D-01, -9.1D-02, -3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.960260 2 C s 358 -1.720409 13 C s 271 -1.628257 10 C s 97 1.215798 4 C s 186 -0.907031 7 C py 275 -0.793642 10 C s 187 0.759604 7 C pz 35 -0.730613 2 C s 254 -0.689839 9 F dyz 213 -0.636153 8 F s Vector 418 Occ=0.000000D+00 E= 9.222463D+00 MO Center= 2.6D-01, -4.8D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.514849 4 C s 271 2.501349 10 C s 188 2.361133 7 C s 101 -0.928789 4 C s 223 0.922895 8 F dxz 155 -0.814033 6 F s 93 -0.801204 4 C s 358 -0.764539 13 C s 267 -0.748668 10 C s 275 -0.735278 10 C s Vector 419 Occ=0.000000D+00 E= 9.226053D+00 MO Center= 6.6D-02, -1.6D-01, 4.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.613463 10 C s 97 -1.795042 4 C s 358 -1.495763 13 C s 101 1.096696 4 C s 275 -1.026786 10 C s 267 -0.988858 10 C s 242 0.817692 9 F s 213 -0.763841 8 F s 93 0.753947 4 C s 185 -0.747957 7 C px Vector 420 Occ=0.000000D+00 E= 9.241939D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.754646 10 C s 97 1.690354 4 C s 184 -1.533053 7 C s 275 -0.889141 10 C s 457 0.854706 16 F dyz 359 -0.739472 13 C px 399 -0.720801 14 F dyz 420 0.600798 15 F s 101 0.556669 4 C s 180 0.558670 7 C s Vector 421 Occ=0.000000D+00 E= 9.259365D+00 MO Center= 7.3D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.025519 7 C s 275 0.926093 10 C s 455 0.848453 16 F dxz 428 0.750240 15 F dyz 329 0.692622 12 F s 188 -0.621210 7 C s 396 0.576444 14 F dxy 399 -0.573956 14 F dyz 271 -0.545523 10 C s 300 -0.536646 11 F s Vector 422 Occ=0.000000D+00 E= 9.299134D+00 MO Center= -9.6D-01, 9.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.690937 2 C s 97 1.647457 4 C s 271 -1.141067 10 C s 93 -0.727733 4 C s 78 0.716984 3 F dxz 80 -0.704584 3 F dyz 275 0.695709 10 C s 40 0.642562 2 C px 184 -0.633757 7 C s 20 -0.595336 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307431D+00 MO Center= -1.1D+00, 2.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.116103 10 C s 184 -1.607323 7 C s 97 1.260015 4 C s 358 -1.226915 13 C s 20 -0.699055 1 F dxz 267 -0.577762 10 C s 225 0.557466 8 F dyz 180 0.545400 7 C s 19 -0.521373 1 F dxy 167 -0.478925 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318688D+00 MO Center= 1.8D-01, 4.7D-03, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.621103 7 C s 274 0.692783 10 C pz 39 -0.684417 2 C s 341 -0.632416 12 F dyz 271 -0.593327 10 C s 180 -0.566204 7 C s 97 -0.549744 4 C s 187 0.534256 7 C pz 20 0.525080 1 F dxz 310 -0.522889 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340111D+00 MO Center= 4.4D-01, 1.9D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.109823 7 C s 97 1.040762 4 C s 341 -0.894927 12 F dyz 362 0.621519 13 C s 347 0.579143 12 F dyz 358 -0.564397 13 C s 225 0.531036 8 F dyz 101 -0.526078 4 C s 180 0.527790 7 C s 310 0.527755 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374014D+00 MO Center= 2.6D-01, -3.6D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.291922 7 C s 271 1.590957 10 C s 39 -1.557036 2 C s 358 -1.117952 13 C s 180 -0.994194 7 C s 310 0.839542 11 F dxz 267 -0.786074 10 C s 35 0.648378 2 C s 43 -0.573123 2 C s 399 -0.560620 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426391D+00 MO Center= 7.4D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.574805 10 C s 184 -2.183937 7 C s 97 -1.520417 4 C s 39 1.272477 2 C s 267 -1.177141 10 C s 180 1.036647 7 C s 310 -0.697877 11 F dxz 399 -0.678635 14 F dyz 358 0.624616 13 C s 198 0.557396 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432131D+00 MO Center= 9.0D-02, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.230246 10 C s 101 1.168132 4 C s 184 1.070862 7 C s 275 -0.887545 10 C s 188 -0.866227 7 C s 289 -0.732163 10 C dyz 185 -0.720891 7 C px 55 -0.651970 2 C dxz 310 -0.624203 11 F dxz 115 0.591926 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.456140D+00 MO Center= 7.2D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.118069 4 C s 358 1.207795 13 C s 184 -1.146659 7 C s 222 -1.036380 8 F dxy 341 -0.968775 12 F dyz 93 -0.889531 4 C s 271 -0.880831 10 C s 228 0.711885 8 F dxy 347 0.668203 12 F dyz 188 0.598828 7 C s Vector 430 Occ=0.000000D+00 E= 9.514377D+00 MO Center= -5.2D-01, -1.4D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.753653 7 C s 275 -1.252739 10 C s 115 1.106651 4 C dyz 113 -0.842010 4 C dxz 39 -0.757213 2 C s 57 0.690336 2 C dyz 199 0.673026 7 C dxy 271 0.658869 10 C s 200 -0.642391 7 C dxz 55 -0.589280 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550047D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.029482 4 C s 39 -1.964640 2 C s 188 1.920656 7 C s 184 -1.894065 7 C s 101 -1.176634 4 C s 358 -0.988294 13 C s 271 0.923198 10 C s 116 -0.871990 4 C dzz 58 0.774906 2 C dzz 165 -0.766481 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580431D+00 MO Center= 4.5D-01, 4.4D-01, -5.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.872228 10 C s 271 -1.189243 10 C s 101 -1.121235 4 C s 358 1.105599 13 C s 97 0.940383 4 C s 188 -0.875867 7 C s 286 -0.856745 10 C dxy 338 0.841234 12 F dxy 184 0.795240 7 C s 39 -0.748322 2 C s Vector 433 Occ=0.000000D+00 E= 9.603675D+00 MO Center= 3.8D-02, 2.2D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.536768 4 C s 39 -1.115354 2 C s 338 -0.811519 12 F dxy 225 -0.776209 8 F dyz 286 0.772729 10 C dxy 271 -0.751864 10 C s 202 0.710196 7 C dyz 112 -0.626121 4 C dxy 344 0.626234 12 F dxy 267 0.611479 10 C s Vector 434 Occ=0.000000D+00 E= 9.608208D+00 MO Center= -4.7D-01, -2.6D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.219487 4 C s 200 0.994247 7 C dxz 112 -0.923630 4 C dxy 113 0.821937 4 C dxz 93 -0.784599 4 C s 202 -0.710221 7 C dyz 289 -0.684757 10 C dyz 225 0.673972 8 F dyz 39 -0.664467 2 C s 252 -0.554487 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657202D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.348705 13 C s 373 -1.293193 13 C dxy 396 0.938711 14 F dxy 416 0.917575 15 F s 372 -0.876707 13 C dxx 402 -0.752675 14 F dxy 290 0.723240 10 C dzz 287 0.676660 10 C dxz 426 -0.628460 15 F dxz 419 -0.588429 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674456D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.217474 13 C dyz 455 1.016397 16 F dxz 289 0.863069 10 C dyz 399 -0.853910 14 F dyz 461 -0.853662 16 F dxz 445 0.823134 16 F s 387 -0.803047 14 F s 184 0.776676 7 C s 287 -0.723364 10 C dxz 405 0.712854 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737176D+00 MO Center= -5.2D-02, -6.4D-02, 5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.667230 13 C s 184 2.751693 7 C s 271 -2.379709 10 C s 275 2.257512 10 C s 97 -1.622134 4 C s 362 -1.518825 13 C s 39 1.510393 2 C s 375 -1.342080 13 C dyy 101 -1.308473 4 C s 445 1.256757 16 F s Vector 438 Occ=0.000000D+00 E= 9.756752D+00 MO Center= -5.9D-01, 2.8D-01, 7.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.729445 13 C s 39 -2.968524 2 C s 275 2.047134 10 C s 97 1.531600 4 C s 271 -1.455360 10 C s 362 -1.338833 13 C s 375 -1.319464 13 C dyy 68 -1.282198 3 F s 372 -1.249418 13 C dxx 387 1.120732 14 F s Vector 439 Occ=0.000000D+00 E= 9.775564D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.063434 1 F s 101 1.672117 4 C s 68 -1.633583 3 F s 42 -1.623178 2 C pz 100 -1.253010 4 C pz 38 -1.145626 2 C pz 43 -1.124282 2 C s 188 1.129882 7 C s 22 -1.117455 1 F dyz 57 -1.113311 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798532D+00 MO Center= 2.9D-01, -1.5D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.988133 11 F s 275 -1.774948 10 C s 362 1.674110 13 C s 188 -1.633230 7 C s 155 1.524040 6 F s 329 -1.346678 12 F s 126 -1.320468 5 F s 273 1.257615 10 C py 43 1.187578 2 C s 100 1.152390 4 C pz Vector 441 Occ=0.000000D+00 E= 9.805009D+00 MO Center= 4.7D-01, 2.7D-01, 8.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.692874 12 F s 273 -1.838486 10 C py 126 -1.636336 5 F s 242 1.468310 9 F s 331 -1.406556 12 F py 100 1.375591 4 C pz 213 -1.274208 8 F s 186 -1.253404 7 C py 333 1.226525 12 F s 416 1.216544 15 F s Vector 442 Occ=0.000000D+00 E= 9.819264D+00 MO Center= 9.2D-02, -6.0D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.548165 10 C s 126 2.063320 5 F s 300 1.752344 11 F s 416 1.470266 15 F s 272 -1.253120 10 C px 100 -1.229488 4 C pz 285 -1.167942 10 C dxx 101 -1.081440 4 C s 184 -1.085425 7 C s 288 -1.049663 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835353D+00 MO Center= 2.5D-01, -9.6D-01, -7.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.916405 8 F s 186 2.347162 7 C py 39 -1.843653 2 C s 271 -1.822529 10 C s 242 -1.648097 9 F s 97 1.625789 4 C s 215 1.508828 8 F py 155 1.273272 6 F s 201 -1.213476 7 C dyy 101 -1.157517 4 C s Vector 444 Occ=0.000000D+00 E= 9.849940D+00 MO Center= -1.5D-01, -4.2D-01, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.922266 4 C s 155 1.930400 6 F s 387 1.708947 14 F s 360 1.547264 13 C py 116 -1.117264 4 C dzz 271 -1.101771 10 C s 68 1.094759 3 F s 445 -1.078097 16 F s 300 -1.055213 11 F s 389 0.961455 14 F py Vector 445 Occ=0.000000D+00 E= 9.857445D+00 MO Center= 7.1D-01, -1.8D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.390394 7 C s 242 2.650368 9 F s 358 -2.130801 13 C s 416 -1.963078 15 F s 187 1.692056 7 C pz 359 1.700388 13 C px 203 -1.355921 7 C dzz 101 -1.302893 4 C s 43 1.286642 2 C s 449 1.287413 16 F s Vector 446 Occ=0.000000D+00 E= 9.868433D+00 MO Center= 4.3D-01, -4.0D-01, 3.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.132555 7 C s 184 -1.701157 7 C s 213 -1.707788 8 F s 445 1.663508 16 F s 271 1.548384 10 C s 242 -1.273940 9 F s 300 1.223246 11 F s 362 -1.051771 13 C s 39 0.986030 2 C s 186 -0.978406 7 C py Vector 447 Occ=0.000000D+00 E= 9.878119D+00 MO Center= 7.1D-01, -2.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.491131 10 C s 97 -2.174699 4 C s 275 -2.180830 10 C s 300 1.886349 11 F s 387 1.832637 14 F s 329 1.460749 12 F s 155 -1.345389 6 F s 285 -1.322700 10 C dxx 272 -1.290626 10 C px 358 -1.237966 13 C s Vector 448 Occ=0.000000D+00 E= 2.298631D+01 MO Center= -8.4D-01, 1.1D+00, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.511747 10 C s 64 5.452038 3 F s 101 -4.748355 4 C s 188 4.204474 7 C s 6 -4.182975 1 F s 68 3.792293 3 F s 10 -3.013283 1 F s 383 2.833598 14 F s 362 2.635197 13 C s 43 2.427839 2 C s Vector 449 Occ=0.000000D+00 E= 2.302383D+01 MO Center= 1.2D+00, 4.0D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.825916 15 F s 416 5.078994 15 F s 441 -3.804415 16 F s 445 -2.781519 16 F s 424 -2.758162 15 F dxx 427 -2.744292 15 F dyy 429 -2.755156 15 F dzz 275 -2.533697 10 C s 296 2.383724 11 F s 433 -2.334964 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305873D+01 MO Center= 1.8D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.570701 14 F s 101 -4.953076 4 C s 387 4.190802 14 F s 441 -3.320523 16 F s 64 -2.643821 3 F s 412 -2.605898 15 F s 6 2.530684 1 F s 445 -2.411875 16 F s 395 -2.252418 14 F dxx 398 -2.257540 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316931D+01 MO Center= -1.8D-01, -2.7D-01, -9.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.408040 6 F s 296 4.303662 11 F s 155 4.198126 6 F s 188 -3.411874 7 C s 300 3.345282 11 F s 64 -2.960731 3 F s 101 2.873407 4 C s 122 -2.253544 5 F s 163 -2.194877 6 F dxx 168 -2.199440 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.323971D+01 MO Center= -1.4D-02, 3.8D-02, -9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.912093 9 F s 242 4.378940 9 F s 6 3.683502 1 F s 209 -3.659392 8 F s 213 -3.295590 8 F s 10 2.721451 1 F s 43 2.684787 2 C s 64 2.326869 3 F s 250 -2.032714 9 F dxx 253 -2.029903 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327132D+01 MO Center= 3.2D-01, 2.4D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.554443 11 F s 300 4.007082 11 F s 64 3.279566 3 F s 325 -3.164052 12 F s 329 -2.798587 12 F s 151 -2.690185 6 F s 43 2.673831 2 C s 68 2.621809 3 F s 122 2.610596 5 F s 126 2.476582 5 F s Vector 454 Occ=0.000000D+00 E= 2.330499D+01 MO Center= -1.4D-01, -1.9D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.818946 1 F s 209 3.627565 8 F s 383 3.602285 14 F s 275 -3.549794 10 C s 213 3.295158 8 F s 10 3.268105 1 F s 441 3.150155 16 F s 387 2.949772 14 F s 362 2.704739 13 C s 445 2.546479 16 F s Vector 455 Occ=0.000000D+00 E= 2.337612D+01 MO Center= -7.0D-03, -8.0D-02, 7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.913753 16 F s 445 4.093233 16 F s 383 3.203032 14 F s 238 3.186953 9 F s 6 -2.997388 1 F s 242 2.957420 9 F s 362 2.725957 13 C s 387 2.690111 14 F s 10 -2.381819 1 F s 209 -2.308733 8 F s Vector 456 Occ=0.000000D+00 E= 2.348529D+01 MO Center= -9.8D-03, -5.8D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.651208 7 C s 101 -10.498464 4 C s 275 -7.810897 10 C s 209 4.107712 8 F s 122 -3.971765 5 F s 238 3.815236 9 F s 126 -3.469944 5 F s 213 3.410026 8 F s 242 3.119063 9 F s 325 -2.833135 12 F s Vector 457 Occ=0.000000D+00 E= 2.351829D+01 MO Center= -2.6D-01, -1.5D-01, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.229984 10 C s 101 10.773034 4 C s 43 -6.481601 2 C s 122 4.994650 5 F s 126 4.726474 5 F s 362 4.348054 13 C s 325 -3.994552 12 F s 329 -3.721371 12 F s 188 3.339348 7 C s 151 3.080604 6 F s Vector 458 Occ=0.000000D+00 E= 2.355079D+01 MO Center= 6.1D-01, 8.5D-02, -2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.205581 7 C s 275 6.616695 10 C s 362 -6.221100 13 C s 325 4.732767 12 F s 329 4.546315 12 F s 184 -3.981072 7 C s 209 3.695643 8 F s 213 3.686623 8 F s 242 3.419136 9 F s 238 3.398060 9 F s Vector 459 Occ=0.000000D+00 E= 3.558497D+01 MO Center= -8.2D-01, 3.3D-01, -7.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.714832 2 C s 97 6.841418 4 C s 184 6.105867 7 C s 35 3.355497 2 C s 271 3.268142 10 C s 358 3.272435 13 C s 31 -3.029025 2 C s 56 -2.278504 2 C dyy 93 2.287745 4 C s 53 -2.249494 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579139D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.051341 10 C s 39 -7.919964 2 C s 358 6.228293 13 C s 184 3.870348 7 C s 263 -2.858710 10 C s 267 2.672672 10 C s 290 -2.590847 10 C dzz 31 2.529816 2 C s 97 -2.474371 4 C s 354 2.476052 13 C s Vector 461 Occ=0.000000D+00 E= 3.601077D+01 MO Center= -2.5D-01, -8.0D-02, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.343360 13 C s 97 -8.820800 4 C s 39 8.142318 2 C s 184 -3.775877 7 C s 350 -3.082593 13 C s 375 -2.902469 13 C dyy 377 -2.904310 13 C dzz 372 -2.873877 13 C dxx 89 2.524100 4 C s 111 2.435768 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635640D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.731886 4 C s 358 8.209501 13 C s 184 -6.823841 7 C s 39 -5.496977 2 C s 271 -5.247985 10 C s 89 -3.160900 4 C s 116 -3.022402 4 C dzz 114 -2.952079 4 C dyy 111 -2.914979 4 C dxx 93 2.413319 4 C s Vector 463 Occ=0.000000D+00 E= 3.638664D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.305537 7 C s 271 -11.954112 10 C s 358 4.754646 13 C s 39 -3.311698 2 C s 176 -3.236226 7 C s 97 -3.180997 4 C s 201 -3.143330 7 C dyy 198 -3.115778 7 C dxx 203 -3.075492 7 C dzz 263 3.064617 10 C s Vector 464 Occ=0.000000D+00 E= 8.517809D+01 MO Center= -8.3D-01, 1.2D+00, -6.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.975869 10 C s 101 4.242109 4 C s 188 -3.609950 7 C s 64 -3.541871 3 F s 68 -3.443281 3 F s 60 2.876062 3 F s 6 2.673040 1 F s 10 2.666284 1 F s 362 -2.525102 13 C s 43 -2.217128 2 C s Vector 465 Occ=0.000000D+00 E= 8.529275D+01 MO Center= 1.0D+00, 5.6D-02, 2.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.073086 15 F s 412 3.889249 15 F s 408 -3.180953 15 F s 275 -3.147772 10 C s 445 -2.677875 16 F s 441 -2.596194 16 F s 437 2.129891 16 F s 407 2.082031 15 F s 188 2.064285 7 C s 300 1.740340 11 F s Vector 466 Occ=0.000000D+00 E= 8.542186D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.069861 4 C s 387 -3.752815 14 F s 383 -3.550798 14 F s 379 2.908418 14 F s 43 -2.135812 2 C s 416 2.122642 15 F s 412 2.015080 15 F s 445 1.995886 16 F s 441 1.969888 16 F s 378 -1.900956 14 F s Vector 467 Occ=0.000000D+00 E= 8.579124D+01 MO Center= -2.2D-01, -2.4D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.720538 6 F s 151 3.387845 6 F s 300 2.904440 11 F s 147 -2.772199 6 F s 296 2.645003 11 F s 188 -2.489377 7 C s 292 -2.165048 11 F s 101 1.955845 4 C s 68 -1.825097 3 F s 64 -1.798447 3 F s Vector 468 Occ=0.000000D+00 E= 8.610116D+01 MO Center= -2.9D-01, 4.1D-01, -8.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.478468 9 F s 43 3.249995 2 C s 10 2.847456 1 F s 238 2.717526 9 F s 6 2.675597 1 F s 68 2.357699 3 F s 234 -2.280262 9 F s 213 -2.231668 8 F s 2 -2.157251 1 F s 64 2.077317 3 F s Vector 469 Occ=0.000000D+00 E= 8.620312D+01 MO Center= 4.5D-01, 2.4D-02, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.552951 11 F s 296 2.828044 11 F s 329 -2.569316 12 F s 43 2.457463 2 C s 292 -2.355182 11 F s 155 -2.259156 6 F s 126 2.119179 5 F s 325 -2.018430 12 F s 68 1.960317 3 F s 213 1.921144 8 F s Vector 470 Occ=0.000000D+00 E= 8.637072D+01 MO Center= -6.7D-02, -2.5D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.926178 10 C s 213 -3.367013 8 F s 10 -3.048264 1 F s 362 -2.614552 13 C s 209 -2.594788 8 F s 6 -2.517725 1 F s 188 -2.310544 7 C s 387 -2.255637 14 F s 205 2.170418 8 F s 2 2.079936 1 F s Vector 471 Occ=0.000000D+00 E= 8.655161D+01 MO Center= 1.7D-01, -2.1D-01, 9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.054035 16 F s 441 3.452809 16 F s 362 3.013312 13 C s 242 2.909141 9 F s 437 -2.817194 16 F s 387 2.502883 14 F s 238 2.247521 9 F s 383 2.147695 14 F s 188 2.104949 7 C s 101 -1.944317 4 C s Vector 472 Occ=0.000000D+00 E= 8.691987D+01 MO Center= -1.4D-04, -5.7D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.287222 7 C s 101 -10.074711 4 C s 275 -7.738743 10 C s 126 -3.089038 5 F s 213 3.001234 8 F s 242 2.659671 9 F s 209 2.615229 8 F s 122 -2.507063 5 F s 238 2.368568 9 F s 329 -2.192572 12 F s Vector 473 Occ=0.000000D+00 E= 8.706594D+01 MO Center= -1.4D-01, -5.4D-02, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.445133 10 C s 101 10.717376 4 C s 43 -5.955546 2 C s 362 4.601631 13 C s 126 4.170194 5 F s 329 -3.733876 12 F s 122 3.108145 5 F s 325 -2.830660 12 F s 118 -2.590145 5 F s 97 -2.569202 4 C s Vector 474 Occ=0.000000D+00 E= 8.721491D+01 MO Center= 4.9D-01, -6.0D-02, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.705365 7 C s 362 -5.509039 13 C s 275 5.154694 10 C s 184 -3.912282 7 C s 329 3.897969 12 F s 213 3.511683 8 F s 242 3.374684 9 F s 43 -3.135452 2 C s 325 2.794462 12 F s 126 2.516422 5 F s center of mass -------------- x = 0.03761648 y = -0.00338568 z = 0.03245931 moments of inertia (a.u.) ------------------ 3447.412865804295 320.261751261018 -778.250362092480 320.261751261018 3950.099849609544 224.003702210392 -778.250362092480 224.003702210392 2946.267955938702 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.683659 -1.167882 -1.167882 1.652105 1 0 1 0 0.111383 -0.333644 -0.333644 0.778671 1 0 0 1 -0.076274 -1.299257 -1.299257 2.522240 2 2 0 0 -60.266927 -449.538141 -449.538141 838.809354 2 1 1 0 -1.524396 79.234027 79.234027 -159.992451 2 1 0 1 1.939629 -189.297974 -189.297974 380.535577 2 0 2 0 -65.703604 -324.481948 -324.481948 583.260293 2 0 1 1 -0.606174 54.798102 54.798102 -110.202378 2 0 0 2 -65.194891 -564.888332 -564.888332 1064.581772 Line search: step= 1.00 grad=-3.3D-06 hess= 1.1D-06 energy= -1289.819259 mode=accept new step= 1.00 predicted energy= -1289.819259 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 14 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58343308 1.81771075 0.14472497 2 C 6.0000 -1.73090839 1.18737025 -1.04155883 3 F 9.0000 -1.08401637 1.89256772 -1.99632329 4 C 6.0000 -1.17675482 -0.25172416 -0.96701348 5 F 9.0000 -1.81059175 -0.88565534 0.04709711 6 F 9.0000 -1.53821475 -0.85422581 -2.12726547 7 C 6.0000 0.35943057 -0.49667396 -0.82495863 8 F 9.0000 0.53303447 -1.83617612 -0.83088290 9 F 9.0000 0.95724760 0.01582237 -1.92070266 10 C 6.0000 1.15121245 0.07457487 0.39960550 11 F 9.0000 2.42516144 -0.34157378 0.23605317 12 F 9.0000 1.12799484 1.42006608 0.34248559 13 C 6.0000 0.72203344 -0.35316556 1.83578602 14 F 9.0000 0.64985318 -1.68181096 1.93421970 15 F 9.0000 1.63786879 0.09272332 2.69880793 16 F 9.0000 -0.45757950 0.17383102 2.16207222 17 H 1.0000 -2.79174720 1.13025300 -1.28902906 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.1622886514 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6521046242 0.7786708981 2.5222399277 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 320.6 Time prior to 1st pass: 320.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192589487 -2.78D+03 1.33D-06 2.87D-07 322.5 d= 0,ls=0.0,diis 2 -1289.8192589158 3.29D-08 8.24D-07 7.64D-07 324.3 Total DFT energy = -1289.819258915782 One electron energy = -4755.633180723697 Coulomb energy = 2119.318838236119 Exchange-Corr. energy = -142.667205079614 Nuclear repulsion energy = 1489.162288651410 Numeric. integr. density = 130.000014244529 Total iterative time = 3.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475960D+01 MO Center= -4.6D-01, 1.7D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028097 16 F s Vector 2 Occ=2.000000D+00 E=-2.475955D+01 MO Center= 6.5D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466847 14 F s 387 0.027514 14 F s Vector 3 Occ=2.000000D+00 E=-2.475757D+01 MO Center= 1.6D+00, 9.3D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466896 15 F s 416 0.026365 15 F s 275 -0.026217 10 C s Vector 4 Occ=2.000000D+00 E=-2.475697D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056480 10 C s 329 0.031921 12 F s 362 -0.028583 13 C s Vector 5 Occ=2.000000D+00 E=-2.475607D+01 MO Center= -1.8D+00, -8.9D-01, 4.7D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466702 5 F s 101 0.057814 4 C s 126 0.031652 5 F s 43 -0.028646 2 C s Vector 6 Occ=2.000000D+00 E=-2.475416D+01 MO Center= 2.4D+00, -3.4D-01, 2.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042716 10 C s 300 0.029769 11 F s Vector 7 Occ=2.000000D+00 E=-2.475308D+01 MO Center= 5.3D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548752 8 F s 205 0.466713 8 F s 188 0.052740 7 C s 213 0.031670 8 F s Vector 8 Occ=2.000000D+00 E=-2.475283D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548738 6 F s 147 0.466785 6 F s 101 0.045050 4 C s 155 0.029514 6 F s Vector 9 Occ=2.000000D+00 E=-2.475281D+01 MO Center= 9.6D-01, 1.6D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051878 7 C s 242 0.031631 9 F s Vector 10 Occ=2.000000D+00 E=-2.474143D+01 MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027122 1 F s Vector 11 Occ=2.000000D+00 E=-2.474095D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466890 3 F s 68 0.026122 3 F s Vector 12 Occ=2.000000D+00 E=-1.047923D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100172 13 C s 377 -0.026073 13 C dzz 375 -0.025312 13 C dyy 372 -0.025080 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042382D+01 MO Center= 1.1D+00, 5.6D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556209 10 C s 263 0.445606 10 C s 175 0.101952 7 C s 271 0.100393 10 C s 176 0.081767 7 C s 290 -0.027083 10 C dzz 285 -0.025663 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042332D+01 MO Center= 3.9D-01, -4.8D-01, -7.9D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556185 7 C s 176 0.445530 7 C s 262 -0.102019 10 C s 184 0.100073 7 C s 263 -0.081628 10 C s 198 -0.026448 7 C dxx 203 -0.025886 7 C dzz 201 -0.025309 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041646D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452982 4 C s 97 0.106041 4 C s 111 -0.027080 4 C dxx 114 -0.026877 4 C dyy 116 -0.026261 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039500D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453142 2 C s 39 0.091725 2 C s Vector 17 Occ=2.000000D+00 E=-1.368276D+00 MO Center= 7.0D-01, -3.7D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280614 16 F s 383 0.275353 14 F s 412 0.275043 15 F s 445 0.217008 16 F s 387 0.213649 14 F s 354 0.210228 13 C s 416 0.207454 15 F s 296 0.097615 11 F s 325 0.098035 12 F s 437 -0.094686 16 F s Vector 18 Occ=2.000000D+00 E=-1.341364D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241798 9 F s 209 0.239315 8 F s 242 0.200246 9 F s 213 0.198952 8 F s 151 0.196328 6 F s 122 0.188802 5 F s 155 0.162101 6 F s 126 0.156467 5 F s 180 0.150958 7 C s 296 0.149977 11 F s Vector 19 Occ=2.000000D+00 E=-1.326594D+00 MO Center= 6.6D-02, -1.1D-03, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262447 12 F s 296 -0.255322 11 F s 122 0.249355 5 F s 151 0.227191 6 F s 329 -0.205325 12 F s 300 -0.200863 11 F s 126 0.196966 5 F s 155 0.181661 6 F s 101 0.140818 4 C s 267 -0.127596 10 C s Vector 20 Occ=2.000000D+00 E=-1.312483D+00 MO Center= 1.5D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263411 8 F s 238 0.237340 9 F s 325 -0.217546 12 F s 6 -0.204304 1 F s 213 0.195199 8 F s 64 -0.185042 3 F s 242 0.181719 9 F s 329 -0.159386 12 F s 10 -0.155283 1 F s 296 -0.151370 11 F s Vector 21 Occ=2.000000D+00 E=-1.304757D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.305871 3 F s 6 0.301291 1 F s 68 0.226059 3 F s 10 0.223270 1 F s 122 -0.208990 5 F s 151 -0.171916 6 F s 126 -0.152849 5 F s 238 0.138805 9 F s 35 0.124173 2 C s 155 -0.122511 6 F s Vector 22 Occ=2.000000D+00 E=-1.278872D+00 MO Center= 4.1D-01, -3.9D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.397122 16 F s 383 -0.334570 14 F s 445 0.278252 16 F s 387 -0.229817 14 F s 296 -0.177224 11 F s 325 0.152963 12 F s 437 -0.131401 16 F s 300 -0.124678 11 F s 379 0.110485 14 F s 329 0.106431 12 F s Vector 23 Occ=2.000000D+00 E=-1.274145D+00 MO Center= 1.1D+00, -3.4D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470132 15 F s 416 0.328317 15 F s 383 -0.285705 14 F s 387 -0.204564 14 F s 441 -0.160246 16 F s 408 -0.155153 15 F s 445 -0.113341 16 F s 275 -0.106860 10 C s 407 -0.100833 15 F s 379 0.094577 14 F s Vector 24 Occ=2.000000D+00 E=-1.268498D+00 MO Center= -1.5D-01, -5.9D-01, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.276431 6 F s 209 -0.257830 8 F s 238 0.232179 9 F s 122 -0.228520 5 F s 155 0.207243 6 F s 213 -0.191639 8 F s 242 0.176096 9 F s 126 -0.168098 5 F s 296 -0.159775 11 F s 325 0.144169 12 F s Vector 25 Occ=2.000000D+00 E=-1.264729D+00 MO Center= 4.1D-01, -1.5D-02, 6.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.316884 11 F s 325 -0.275381 12 F s 151 0.236508 6 F s 300 0.226770 11 F s 122 -0.213886 5 F s 329 -0.199379 12 F s 441 0.182145 16 F s 155 0.162153 6 F s 126 -0.153180 5 F s 445 0.129655 16 F s Vector 26 Occ=2.000000D+00 E=-1.261054D+00 MO Center= 3.6D-01, -5.5D-01, -9.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.323564 9 F s 209 0.321012 8 F s 213 0.235626 8 F s 242 -0.236418 9 F s 122 -0.197734 5 F s 325 0.185880 12 F s 151 0.177906 6 F s 296 -0.165318 11 F s 126 -0.147369 5 F s 329 0.139986 12 F s Vector 27 Occ=2.000000D+00 E=-1.249224D+00 MO Center= -1.4D+00, 1.5D+00, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400711 3 F s 6 0.393572 1 F s 68 -0.277251 3 F s 10 0.274616 1 F s 151 0.133492 6 F s 60 0.131984 3 F s 2 -0.129790 1 F s 122 -0.128061 5 F s 155 0.098139 6 F s 126 -0.097018 5 F s Vector 28 Occ=2.000000D+00 E=-8.604126D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288558 7 C s 267 0.265547 10 C s 93 0.243570 4 C s 275 -0.189782 10 C s 101 -0.156628 4 C s 43 0.150024 2 C s 362 0.146081 13 C s 354 0.135834 13 C s 35 0.120821 2 C s 209 -0.121411 8 F s Vector 29 Occ=2.000000D+00 E=-8.215624D-01 MO Center= -3.0D-01, 1.3D-01, -8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.274984 4 C s 267 -0.254302 10 C s 35 0.240928 2 C s 354 -0.218606 13 C s 101 -0.183760 4 C s 275 0.174670 10 C s 151 -0.119610 6 F s 296 0.108393 11 F s 122 -0.104834 5 F s 155 -0.102517 6 F s Vector 30 Occ=2.000000D+00 E=-7.756323D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.323070 7 C s 180 0.294127 7 C s 35 -0.254030 2 C s 354 -0.249125 13 C s 362 0.199826 13 C s 238 -0.114615 9 F s 209 -0.113263 8 F s 270 -0.111817 10 C pz 213 -0.104716 8 F s 412 0.104124 15 F s Vector 31 Occ=2.000000D+00 E=-7.337678D-01 MO Center= 4.0D-02, -2.9D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.465025 10 C s 101 -0.343978 4 C s 362 -0.314692 13 C s 354 0.241422 13 C s 43 0.219676 2 C s 267 -0.200870 10 C s 35 -0.199721 2 C s 93 0.182966 4 C s 181 -0.123937 7 C px 412 -0.098859 15 F s Vector 32 Occ=2.000000D+00 E=-6.962100D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452328 7 C s 101 0.416271 4 C s 275 0.347246 10 C s 93 -0.170309 4 C s 180 0.168189 7 C s 362 -0.157685 13 C s 43 -0.148656 2 C s 354 0.141272 13 C s 267 -0.137690 10 C s 35 0.127503 2 C s Vector 33 Occ=2.000000D+00 E=-6.636023D-01 MO Center= -3.1D-03, -9.6D-02, 4.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.283507 4 C s 188 -0.254711 7 C s 275 0.196293 10 C s 43 -0.187423 2 C s 270 0.132083 10 C pz 357 -0.117613 13 C pz 94 0.112418 4 C px 35 0.110221 2 C s 125 0.109512 5 F pz 93 -0.107467 4 C s Vector 34 Occ=2.000000D+00 E=-6.538751D-01 MO Center= 8.7D-01, -1.4D-01, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197820 7 C s 362 -0.194149 13 C s 275 0.148090 10 C s 413 0.133923 15 F px 415 0.116924 15 F pz 268 -0.113993 10 C px 412 0.112266 15 F s 357 -0.110806 13 C pz 416 0.106764 15 F s 327 0.105623 12 F py Vector 35 Occ=2.000000D+00 E=-6.514764D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333274 7 C s 275 -0.281147 10 C s 442 0.188186 16 F px 327 -0.143101 12 F py 446 0.141340 16 F px 385 -0.136828 14 F py 356 0.134768 13 C py 438 0.130912 16 F px 362 0.123846 13 C s 445 -0.123638 16 F s Vector 36 Occ=2.000000D+00 E=-6.406549D-01 MO Center= -3.1D-01, -4.1D-01, -2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.398740 4 C s 43 -0.276993 2 C s 211 -0.162366 8 F py 125 0.132872 5 F pz 215 -0.128752 8 F py 97 0.128025 4 C s 385 0.122914 14 F py 442 -0.120260 16 F px 182 0.115775 7 C py 207 -0.112796 8 F py Vector 37 Occ=2.000000D+00 E=-6.339851D-01 MO Center= -1.4D-01, 1.6D-01, -3.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.337554 7 C s 275 -0.326780 10 C s 9 -0.130806 1 F pz 37 0.130434 2 C py 184 0.127878 7 C s 39 -0.119471 2 C s 95 -0.116959 4 C py 385 0.115869 14 F py 13 -0.106031 1 F pz 356 -0.097345 13 C py Vector 38 Occ=2.000000D+00 E=-6.309775D-01 MO Center= -3.8D-01, -2.0D-01, 9.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.184174 4 C s 96 -0.152801 4 C pz 154 0.117933 6 F pz 413 0.116626 15 F px 153 0.115129 6 F py 123 -0.107044 5 F px 355 -0.106155 13 C px 415 0.104620 15 F pz 416 0.101895 15 F s 92 -0.101309 4 C pz Vector 39 Occ=2.000000D+00 E=-6.132352D-01 MO Center= -2.8D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.219878 10 C s 67 0.126037 3 F pz 183 0.110768 7 C pz 124 -0.110191 5 F py 327 0.109453 12 F py 154 0.105870 6 F pz 38 -0.104869 2 C pz 362 -0.102395 13 C s 43 -0.101000 2 C s 68 -0.100963 3 F s Vector 40 Occ=2.000000D+00 E=-6.089006D-01 MO Center= 6.8D-01, 2.4D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225102 11 F px 301 0.165566 11 F px 293 0.155217 11 F px 268 -0.153976 10 C px 101 -0.138105 4 C s 327 -0.134109 12 F py 300 0.125334 11 F s 275 0.119343 10 C s 43 0.110735 2 C s 264 -0.101995 10 C px Vector 41 Occ=2.000000D+00 E=-6.012274D-01 MO Center= -6.3D-02, -1.0D-01, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227205 4 C s 241 -0.183373 9 F pz 211 0.181578 8 F py 188 -0.148007 7 C s 9 0.137215 1 F pz 245 -0.134544 9 F pz 182 -0.130729 7 C py 215 0.129615 8 F py 275 -0.129744 10 C s 237 -0.126567 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893524D-01 MO Center= -8.4D-01, 7.1D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192894 2 C px 67 0.169054 3 F pz 7 0.153344 1 F px 43 -0.150619 2 C s 71 0.134586 3 F pz 39 -0.130719 2 C s 11 0.129761 1 F px 32 0.130364 2 C px 211 0.126681 8 F py 188 -0.120628 7 C s Vector 43 Occ=2.000000D+00 E=-5.872774D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197133 7 C s 9 -0.176011 1 F pz 38 0.164259 2 C pz 65 0.141151 3 F px 154 0.140945 6 F pz 275 -0.140443 10 C s 8 -0.132641 1 F py 13 -0.131808 1 F pz 96 -0.127385 4 C pz 5 -0.121049 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287215D-01 MO Center= 1.2D+00, -9.1D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.343588 10 C s 188 -0.266548 7 C s 101 0.200537 4 C s 326 0.194803 12 F px 362 -0.181468 13 C s 330 0.171305 12 F px 415 -0.162765 15 F pz 298 0.159749 11 F py 302 0.137691 11 F py 322 0.136625 12 F px Vector 45 Occ=2.000000D+00 E=-5.222771D-01 MO Center= -2.3D-03, -4.1D-01, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.211323 4 C s 444 0.167396 16 F pz 299 0.159698 11 F pz 43 -0.157101 2 C s 152 -0.156054 6 F px 448 0.151449 16 F pz 239 -0.143376 9 F px 123 -0.141947 5 F px 303 0.138972 11 F pz 127 -0.130309 5 F px Vector 46 Occ=2.000000D+00 E=-5.152501D-01 MO Center= 8.3D-02, -3.8D-01, 9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.506636 7 C s 101 -0.319963 4 C s 275 -0.241736 10 C s 384 -0.197125 14 F px 388 -0.165252 14 F px 444 0.159784 16 F pz 278 0.147236 10 C pz 328 0.144323 12 F pz 443 -0.139796 16 F py 380 -0.137297 14 F px Vector 47 Occ=2.000000D+00 E=-5.148637D-01 MO Center= 7.1D-01, -4.3D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.218745 14 F pz 414 -0.191011 15 F py 390 0.181808 14 F pz 275 -0.177600 10 C s 443 -0.176829 16 F py 418 -0.161450 15 F py 382 0.152352 14 F pz 444 -0.147676 16 F pz 447 -0.147054 16 F py 410 -0.133203 15 F py Vector 48 Occ=2.000000D+00 E=-5.066329D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.192075 14 F px 153 0.171160 6 F py 388 0.164737 14 F px 157 0.148318 6 F py 8 0.139161 1 F py 380 0.134211 14 F px 12 0.122720 1 F py 149 0.119103 6 F py 124 0.113013 5 F py 212 0.110231 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014045D-01 MO Center= -5.5D-02, 2.9D-01, 8.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.413095 4 C s 188 -0.405602 7 C s 328 0.235797 12 F pz 189 0.210925 7 C px 332 0.208642 12 F pz 102 0.179460 4 C px 324 0.164973 12 F pz 124 -0.158658 5 F py 123 0.136519 5 F px 8 -0.134682 1 F py Vector 50 Occ=2.000000D+00 E=-4.926735D-01 MO Center= 1.3D-01, 7.9D-02, 9.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.276831 7 C s 101 -0.199083 4 C s 66 -0.158953 3 F py 210 0.152533 8 F px 328 -0.148078 12 F pz 70 -0.139855 3 F py 332 -0.130870 12 F pz 214 0.128418 8 F px 443 -0.113623 16 F py 386 -0.112224 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875464D-01 MO Center= -8.3D-01, -4.0D-01, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.486612 10 C s 188 -0.396267 7 C s 101 0.331130 4 C s 362 -0.254121 13 C s 123 -0.196873 5 F px 152 0.194824 6 F px 153 -0.176184 6 F py 127 -0.174268 5 F px 156 0.164510 6 F px 157 -0.153177 6 F py Vector 52 Occ=2.000000D+00 E=-4.849160D-01 MO Center= 6.0D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.552556 4 C s 43 -0.304260 2 C s 299 -0.227876 11 F pz 239 -0.217663 9 F px 275 -0.202132 10 C s 303 -0.199521 11 F pz 243 -0.189411 9 F px 295 -0.159166 11 F pz 235 -0.152248 9 F px 444 -0.145052 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802315D-01 MO Center= 1.9D-01, -7.6D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.373146 10 C s 188 -0.294283 7 C s 386 -0.166171 14 F pz 413 -0.159466 15 F px 390 -0.153366 14 F pz 414 -0.141064 15 F py 212 0.140329 8 F pz 216 0.129444 8 F pz 417 -0.129224 15 F px 65 -0.125927 3 F px Vector 54 Occ=2.000000D+00 E=-4.739302D-01 MO Center= 4.1D-01, -2.7D-01, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.264864 10 C s 210 0.209605 8 F px 188 -0.191658 7 C s 214 0.179330 8 F px 362 -0.155903 13 C s 443 0.148035 16 F py 206 0.146258 8 F px 239 -0.130654 9 F px 447 0.128513 16 F py 386 0.123103 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715204D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188241 1 F px 275 0.183050 10 C s 11 0.163682 1 F px 413 0.162761 15 F px 65 -0.150458 3 F px 417 0.138037 15 F px 69 -0.134003 3 F px 3 0.131410 1 F px 299 -0.123059 11 F pz 444 0.122439 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657276D-01 MO Center= -6.5D-02, -3.2D-01, -9.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.362840 7 C s 152 -0.157653 6 F px 210 0.151058 8 F px 156 -0.139200 6 F px 153 -0.136934 6 F py 101 -0.135587 4 C s 241 -0.134578 9 F pz 214 0.130481 8 F px 326 0.128933 12 F px 157 -0.122932 6 F py Vector 57 Occ=2.000000D+00 E=-4.638397D-01 MO Center= 5.4D-01, -2.3D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.229496 11 F py 302 0.203996 11 F py 188 0.180471 7 C s 275 -0.170322 10 C s 414 -0.166091 15 F py 294 0.160147 11 F py 418 -0.146517 15 F py 152 0.144343 6 F px 125 -0.134139 5 F pz 156 0.130531 6 F px Vector 58 Occ=2.000000D+00 E=-4.577670D-01 MO Center= 5.8D-01, -1.9D-01, 2.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.213145 4 C s 326 0.210455 12 F px 330 0.191044 12 F px 240 -0.168994 9 F py 298 -0.167746 11 F py 244 -0.149849 9 F py 302 -0.147951 11 F py 322 0.147440 12 F px 43 -0.140082 2 C s 210 -0.127940 8 F px Vector 59 Occ=2.000000D+00 E=-4.574976D-01 MO Center= 1.4D-01, 8.3D-02, -4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.471355 10 C s 212 -0.206928 8 F pz 188 -0.203325 7 C s 240 0.203275 9 F py 216 -0.182997 8 F pz 244 0.179128 9 F py 362 -0.178755 13 C s 326 0.145745 12 F px 208 -0.144736 8 F pz 236 0.141466 9 F py Vector 60 Occ=2.000000D+00 E=-4.531661D-01 MO Center= 2.3D-01, -1.6D-03, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.215907 7 C s 101 0.207573 4 C s 384 0.184010 14 F px 414 0.168522 15 F py 388 0.164455 14 F px 443 -0.153539 16 F py 418 0.150185 15 F py 66 -0.140702 3 F py 447 -0.140874 16 F py 380 0.128181 14 F px Vector 61 Occ=2.000000D+00 E=-4.503004D-01 MO Center= -4.3D-01, 1.5D-01, 1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.261492 4 C s 188 -0.191645 7 C s 275 0.159705 10 C s 362 -0.156614 13 C s 414 0.145622 15 F py 444 -0.135067 16 F pz 418 0.131052 15 F py 65 0.124650 3 F px 212 0.125058 8 F pz 384 0.122246 14 F px Vector 62 Occ=2.000000D+00 E=-4.469017D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221653 3 F pz 8 0.203835 1 F py 71 -0.194672 3 F pz 9 -0.185658 1 F pz 12 0.182562 1 F py 13 -0.161245 1 F pz 63 -0.153555 3 F pz 4 0.142894 1 F py 66 -0.142916 3 F py 153 -0.132280 6 F py Vector 63 Occ=2.000000D+00 E=-4.302575D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.193463 10 C s 7 0.157507 1 F px 239 -0.144600 9 F px 101 -0.141609 4 C s 11 0.137855 1 F px 123 0.138050 5 F px 243 -0.135057 9 F px 444 0.129576 16 F pz 127 0.121561 5 F px 65 0.116538 3 F px Vector 64 Occ=2.000000D+00 E=-3.980845D-01 MO Center= 2.9D-01, 2.3D-01, 4.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172665 10 C pz 328 -0.160329 12 F pz 299 -0.153059 11 F pz 332 -0.152556 12 F pz 303 -0.150150 11 F pz 362 0.126728 13 C s 188 -0.124246 7 C s 357 -0.119397 13 C pz 266 0.117624 10 C pz 65 -0.115061 3 F px Vector 65 Occ=2.000000D+00 E=-3.769240D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190697 4 C s 43 -0.164433 2 C s 181 -0.150755 7 C px 94 0.143404 4 C px 95 -0.139023 4 C py 65 0.121434 3 F px 99 -0.120162 4 C py 7 0.118593 1 F px 239 0.116164 9 F px 466 0.115125 17 H s Vector 66 Occ=0.000000D+00 E=-1.585799D-02 MO Center= -1.2D+00, 9.0D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.505555 4 C s 43 -2.653878 2 C s 468 1.915896 17 H s 188 -1.751343 7 C s 275 -1.366312 10 C s 362 0.809042 13 C s 189 0.758881 7 C px 102 0.753202 4 C px 45 0.599966 2 C py 467 0.530703 17 H s Vector 67 Occ=0.000000D+00 E=-1.267746D-02 MO Center= -1.5D-01, -1.7D-01, -6.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.157369 2 C s 362 1.865222 13 C s 101 -1.403614 4 C s 188 -1.406006 7 C s 275 -1.014052 10 C s 103 -0.677930 4 C py 278 -0.600264 10 C pz 45 -0.518368 2 C py 184 0.509946 7 C s 365 -0.470963 13 C pz Vector 68 Occ=0.000000D+00 E=-4.476245D-03 MO Center= -2.5D+00, -3.6D-03, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.943066 17 H s 43 -2.499538 2 C s 188 -1.529397 7 C s 101 1.264130 4 C s 44 1.169710 2 C px 362 0.772676 13 C s 39 -0.553537 2 C s 190 -0.545627 7 C py 467 0.525993 17 H s 275 -0.520537 10 C s Vector 69 Occ=0.000000D+00 E= 1.175990D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.255020 10 C s 362 -3.045605 13 C s 43 -2.435364 2 C s 188 -1.494915 7 C s 358 -1.490608 13 C s 276 -1.374916 10 C px 277 -0.835427 10 C py 420 0.776350 15 F s 189 -0.696526 7 C px 468 0.617218 17 H s Vector 70 Occ=0.000000D+00 E= 3.086719D-02 MO Center= -5.7D-01, -8.5D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.035657 4 C s 43 -4.544386 2 C s 103 1.881709 4 C py 102 1.380384 4 C px 45 1.354762 2 C py 44 -1.265382 2 C px 362 -1.147559 13 C s 191 1.114949 7 C pz 275 -0.691877 10 C s 184 -0.680744 7 C s Vector 71 Occ=0.000000D+00 E= 3.680369D-02 MO Center= -9.2D-01, 7.8D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.482104 4 C s 188 -4.913940 7 C s 43 -1.949483 2 C s 362 1.802177 13 C s 45 1.496279 2 C py 190 -1.250722 7 C py 103 1.193244 4 C py 39 1.168670 2 C s 358 1.056893 13 C s 72 -0.987322 3 F s Vector 72 Occ=0.000000D+00 E= 4.080243D-02 MO Center= 6.5D-01, -8.5D-02, 9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.366849 13 C s 275 6.901565 10 C s 188 4.932225 7 C s 101 -3.787203 4 C s 365 3.123682 13 C pz 278 2.656529 10 C pz 358 1.628571 13 C s 190 1.577968 7 C py 277 -1.300271 10 C py 276 -1.288981 10 C px Vector 73 Occ=0.000000D+00 E= 5.049234D-02 MO Center= 1.2D-01, -1.7D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.869274 10 C s 188 -9.191253 7 C s 43 8.496529 2 C s 101 -4.612063 4 C s 362 -3.453633 13 C s 103 -3.389893 4 C py 191 -2.933631 7 C pz 276 -2.271373 10 C px 45 -1.972878 2 C py 364 -1.508537 13 C py Vector 74 Occ=0.000000D+00 E= 5.201176D-02 MO Center= 4.3D-02, 4.9D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.498400 10 C s 101 6.429103 4 C s 43 -5.535469 2 C s 362 3.533544 13 C s 103 2.031878 4 C py 276 1.609481 10 C px 277 1.606417 10 C py 363 1.482863 13 C px 468 1.430764 17 H s 191 1.209774 7 C pz Vector 75 Occ=0.000000D+00 E= 6.567709D-02 MO Center= 2.5D-01, 2.1D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.524725 10 C s 362 -3.981022 13 C s 276 -2.210468 10 C px 189 -1.641337 7 C px 102 -1.566617 4 C px 101 -1.548153 4 C s 45 1.201084 2 C py 365 1.049534 13 C pz 271 -1.038570 10 C s 188 1.026326 7 C s Vector 76 Occ=0.000000D+00 E= 6.876276D-02 MO Center= 7.0D-02, -5.8D-01, -4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.024739 7 C s 101 -17.678268 4 C s 275 -14.083796 10 C s 43 7.194515 2 C s 102 -4.170123 4 C px 362 4.004199 13 C s 276 3.606083 10 C px 190 3.315402 7 C py 103 -2.984812 4 C py 191 2.951596 7 C pz Vector 77 Occ=0.000000D+00 E= 7.274038D-02 MO Center= -4.5D-01, -4.5D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.549352 4 C s 188 -8.019972 7 C s 275 7.113717 10 C s 43 -4.584833 2 C s 362 -4.597339 13 C s 104 2.996439 4 C pz 191 -2.639252 7 C pz 103 2.010324 4 C py 102 1.703912 4 C px 365 1.615205 13 C pz Vector 78 Occ=0.000000D+00 E= 7.622542D-02 MO Center= -4.1D-01, 3.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.976989 4 C s 43 -14.346639 2 C s 188 -8.508322 7 C s 103 4.111940 4 C py 45 3.262120 2 C py 275 2.987464 10 C s 468 2.975770 17 H s 190 -1.998116 7 C py 364 -1.684945 13 C py 276 -1.639172 10 C px Vector 79 Occ=0.000000D+00 E= 9.001095D-02 MO Center= 1.4D-01, -5.7D-01, -2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.136822 2 C s 104 1.755763 4 C pz 276 1.724441 10 C px 275 -1.705601 10 C s 363 -1.612866 13 C px 190 -1.393064 7 C py 102 1.346890 4 C px 364 1.286099 13 C py 46 -1.215138 2 C pz 191 1.102244 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610569D-02 MO Center= 6.8D-02, -6.6D-02, 3.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.040709 2 C s 188 -3.882474 7 C s 362 3.230463 13 C s 468 -2.867586 17 H s 277 -2.801335 10 C py 101 -2.409526 4 C s 275 2.080996 10 C s 365 -1.963972 13 C pz 184 -1.878726 7 C s 45 -1.742445 2 C py Vector 81 Occ=0.000000D+00 E= 9.894367D-02 MO Center= -3.1D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.772584 2 C s 275 -4.673621 10 C s 362 3.532043 13 C s 277 3.357333 10 C py 101 -3.223676 4 C s 191 2.780418 7 C pz 45 -2.526854 2 C py 102 2.492820 4 C px 104 -2.044968 4 C pz 189 2.001015 7 C px Vector 82 Occ=0.000000D+00 E= 1.032930D-01 MO Center= -6.4D-01, 3.5D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.109883 4 C s 275 -9.055356 10 C s 44 -4.765738 2 C px 102 4.636582 4 C px 468 -4.049659 17 H s 276 2.726307 10 C px 277 2.562371 10 C py 188 2.176736 7 C s 278 2.171632 10 C pz 190 1.378638 7 C py Vector 83 Occ=0.000000D+00 E= 1.059684D-01 MO Center= -9.9D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.670419 4 C s 188 -11.709965 7 C s 43 -10.274274 2 C s 275 -4.700459 10 C s 102 4.569966 4 C px 468 4.320724 17 H s 189 3.801442 7 C px 276 2.546757 10 C px 278 2.311651 10 C pz 362 2.186859 13 C s Vector 84 Occ=0.000000D+00 E= 1.102286D-01 MO Center= -6.2D-01, 1.5D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.066104 10 C s 362 -12.088054 13 C s 188 -6.524895 7 C s 468 -4.661144 17 H s 365 3.928512 13 C pz 104 -2.940722 4 C pz 101 2.707314 4 C s 102 -2.340619 4 C px 44 -2.327157 2 C px 271 2.041909 10 C s Vector 85 Occ=0.000000D+00 E= 1.160267D-01 MO Center= -8.1D-01, 2.1D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.340338 10 C s 188 -3.633274 7 C s 362 -2.590876 13 C s 103 -2.492327 4 C py 468 2.142786 17 H s 278 -2.047790 10 C pz 101 -1.616668 4 C s 277 -1.622161 10 C py 365 1.588233 13 C pz 276 -1.519833 10 C px Vector 86 Occ=0.000000D+00 E= 1.184980D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.048759 4 C s 43 -11.104476 2 C s 45 4.671663 2 C py 468 -3.986774 17 H s 103 3.650399 4 C py 102 -3.505572 4 C px 362 3.384627 13 C s 44 -3.328929 2 C px 46 -2.279520 2 C pz 276 -1.407921 10 C px Vector 87 Occ=0.000000D+00 E= 1.288941D-01 MO Center= 2.8D-01, 9.1D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.173428 10 C s 188 -22.928852 7 C s 362 -21.574565 13 C s 101 20.047233 4 C s 43 -12.760256 2 C s 191 -7.171394 7 C pz 278 6.587410 10 C pz 276 -4.833717 10 C px 365 4.844317 13 C pz 190 -4.781075 7 C py Vector 88 Occ=0.000000D+00 E= 1.413310D-01 MO Center= 4.4D-01, -9.8D-02, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.092004 4 C s 188 -16.829969 7 C s 189 14.035044 7 C px 275 -8.138629 10 C s 102 6.517310 4 C px 43 -4.865645 2 C s 276 -3.793159 10 C px 278 3.777219 10 C pz 44 -3.158317 2 C px 103 -2.928892 4 C py Vector 89 Occ=0.000000D+00 E= 1.500641D-01 MO Center= -7.1D-02, -1.6D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.258560 7 C s 275 -40.444678 10 C s 101 -14.166096 4 C s 278 11.025187 10 C pz 191 10.052327 7 C pz 102 -9.910547 4 C px 43 -9.454691 2 C s 276 8.421831 10 C px 190 6.111998 7 C py 104 -5.203852 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569700D-01 MO Center= 2.5D-01, -1.8D-02, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.237090 13 C s 43 -16.907732 2 C s 278 -12.344429 10 C pz 189 -10.675816 7 C px 102 -8.619880 4 C px 103 8.215190 4 C py 275 -7.593434 10 C s 365 -5.382841 13 C pz 190 -5.212513 7 C py 45 4.541839 2 C py Vector 91 Occ=0.000000D+00 E= 1.595273D-01 MO Center= 6.2D-01, -1.8D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.346224 4 C s 275 -35.171859 10 C s 188 -18.560819 7 C s 362 17.032938 13 C s 189 11.602602 7 C px 277 7.532985 10 C py 102 7.463775 4 C px 43 -7.132805 2 C s 191 6.393966 7 C pz 190 -5.867071 7 C py Vector 92 Occ=0.000000D+00 E= 1.652814D-01 MO Center= 3.8D-01, -1.1D-02, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.104222 2 C s 275 -18.182163 10 C s 188 14.014584 7 C s 278 11.592323 10 C pz 362 -9.995401 13 C s 189 9.839736 7 C px 103 -8.314195 4 C py 191 6.780338 7 C pz 102 6.522127 4 C px 101 -5.937644 4 C s Vector 93 Occ=0.000000D+00 E= 1.715982D-01 MO Center= -4.6D-01, -2.8D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.837088 2 C s 188 -29.207793 7 C s 101 -20.192733 4 C s 362 14.453709 13 C s 103 -11.570368 4 C py 191 -6.729820 7 C pz 45 -6.344647 2 C py 365 -4.331986 13 C pz 189 4.265692 7 C px 102 4.008932 4 C px Vector 94 Occ=0.000000D+00 E= 1.816608D-01 MO Center= 1.4D-01, -1.8D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.723334 7 C s 101 -17.005403 4 C s 362 -13.219566 13 C s 43 8.377840 2 C s 278 6.605212 10 C pz 103 -4.038430 4 C py 190 3.299295 7 C py 365 3.275471 13 C pz 45 -1.655976 2 C py 191 1.643283 7 C pz Vector 95 Occ=0.000000D+00 E= 1.859140D-01 MO Center= -3.5D-01, 3.5D-01, 4.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.146374 13 C s 43 -13.998080 2 C s 188 11.072392 7 C s 189 -9.898319 7 C px 101 -9.553642 4 C s 102 -9.343782 4 C px 278 -9.027751 10 C pz 275 -7.410132 10 C s 103 6.024727 4 C py 365 -5.224200 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879155D-01 MO Center= -1.3D-01, 2.1D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.404593 10 C s 188 -26.129263 7 C s 362 -24.938521 13 C s 101 24.325020 4 C s 43 -10.770015 2 C s 276 -7.566200 10 C px 365 6.175669 13 C pz 44 -4.387145 2 C px 191 -3.648430 7 C pz 102 2.989058 4 C px Vector 97 Occ=0.000000D+00 E= 1.997518D-01 MO Center= -1.6D+00, 4.5D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.437643 4 C s 43 -30.255048 2 C s 188 -25.579903 7 C s 362 8.994305 13 C s 103 8.805821 4 C py 45 6.482592 2 C py 275 -6.097752 10 C s 102 6.036906 4 C px 278 -4.854906 10 C pz 189 3.713458 7 C px Vector 98 Occ=0.000000D+00 E= 2.090867D-01 MO Center= -8.3D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.413799 4 C s 43 -12.463997 2 C s 188 -10.406643 7 C s 189 4.862915 7 C px 102 4.741193 4 C px 468 4.433526 17 H s 39 -4.218348 2 C s 467 3.297559 17 H s 362 -3.174428 13 C s 184 -2.814517 7 C s Vector 99 Occ=0.000000D+00 E= 2.168069D-01 MO Center= 8.8D-01, -3.1D-01, 6.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.651922 10 C s 188 -21.046551 7 C s 362 -19.671429 13 C s 43 12.052878 2 C s 276 -5.416500 10 C px 103 -5.341822 4 C py 365 4.240390 13 C pz 278 4.169819 10 C pz 277 -3.775086 10 C py 102 3.504571 4 C px Vector 100 Occ=0.000000D+00 E= 2.213180D-01 MO Center= -5.4D-01, 5.0D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.678702 4 C s 188 -4.533907 7 C s 43 -2.679572 2 C s 271 -2.475484 10 C s 102 2.105533 4 C px 189 2.091657 7 C px 358 1.801219 13 C s 159 -1.645497 6 F s 44 -1.408455 2 C px 100 -1.413917 4 C pz Vector 101 Occ=0.000000D+00 E= 2.309427D-01 MO Center= 4.6D-01, -1.9D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.144882 7 C s 101 -27.152722 4 C s 275 -23.152669 10 C s 43 12.725167 2 C s 191 5.639648 7 C pz 278 4.223523 10 C pz 190 3.973298 7 C py 102 -3.810042 4 C px 103 -3.202600 4 C py 271 -2.807563 10 C s Vector 102 Occ=0.000000D+00 E= 2.335244D-01 MO Center= -2.3D-01, 1.7D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.658741 4 C s 43 -11.957038 2 C s 275 -7.193482 10 C s 188 -5.546629 7 C s 189 5.098032 7 C px 102 3.356815 4 C px 358 3.163469 13 C s 45 3.010558 2 C py 191 2.783786 7 C pz 449 -2.443294 16 F s Vector 103 Occ=0.000000D+00 E= 2.390050D-01 MO Center= -3.6D-01, -4.2D-02, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.930012 7 C s 275 10.559547 10 C s 101 -8.862497 4 C s 362 -8.473437 13 C s 97 -6.419281 4 C s 189 -5.428993 7 C px 39 5.099472 2 C s 43 -4.661637 2 C s 102 -3.409035 4 C px 365 2.328649 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455205D-01 MO Center= 3.5D-01, -1.2D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.399556 10 C s 362 -13.415364 13 C s 358 8.437089 13 C s 188 7.722834 7 C s 365 3.998129 13 C pz 43 -3.670512 2 C s 276 -3.407374 10 C px 101 -3.267678 4 C s 278 3.213769 10 C pz 189 -2.760953 7 C px Vector 105 Occ=0.000000D+00 E= 2.497537D-01 MO Center= -1.4D-01, 5.8D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.817702 4 C s 275 -13.279343 10 C s 43 -11.723607 2 C s 189 5.899696 7 C px 188 -4.521715 7 C s 358 -3.887372 13 C s 277 3.705096 10 C py 191 3.663303 7 C pz 103 3.637249 4 C py 102 3.520525 4 C px Vector 106 Occ=0.000000D+00 E= 2.510404D-01 MO Center= 3.7D-02, 9.1D-02, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.404791 2 C s 101 -9.292227 4 C s 188 -8.940828 7 C s 275 8.627033 10 C s 358 -2.965848 13 C s 103 -2.515275 4 C py 97 2.423855 4 C s 278 -2.408803 10 C pz 45 -2.249831 2 C py 276 -2.186771 10 C px Vector 107 Occ=0.000000D+00 E= 2.637835D-01 MO Center= -7.5D-02, -5.3D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.195257 4 C s 188 -9.791469 7 C s 43 -8.698600 2 C s 358 6.303906 13 C s 184 -4.962431 7 C s 275 -4.420214 10 C s 189 3.605381 7 C px 102 3.566771 4 C px 97 -3.226103 4 C s 246 2.374622 9 F s Vector 108 Occ=0.000000D+00 E= 2.711070D-01 MO Center= 4.7D-01, -4.3D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.428639 4 C s 188 -18.138066 7 C s 43 -15.325502 2 C s 275 11.934783 10 C s 362 -8.046982 13 C s 184 6.615685 7 C s 189 4.571646 7 C px 102 4.232309 4 C px 103 3.620745 4 C py 45 3.291664 2 C py Vector 109 Occ=0.000000D+00 E= 2.740630D-01 MO Center= 6.4D-01, 6.2D-01, -3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.879415 7 C s 101 -15.413490 4 C s 275 -11.190257 10 C s 43 7.148313 2 C s 271 6.672234 10 C s 362 4.184826 13 C s 276 2.972629 10 C px 39 -2.746594 2 C s 304 -2.494275 11 F s 97 -2.402050 4 C s Vector 110 Occ=0.000000D+00 E= 2.798625D-01 MO Center= -6.3D-02, -3.9D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.444939 10 C s 362 -18.714153 13 C s 101 -11.510391 4 C s 188 -6.393075 7 C s 365 5.437155 13 C pz 191 -5.407158 7 C pz 276 -5.039389 10 C px 189 -4.944696 7 C px 277 -4.306802 10 C py 358 3.871406 13 C s Vector 111 Occ=0.000000D+00 E= 2.930699D-01 MO Center= 1.3D-02, 3.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.833036 4 C s 188 -19.815735 7 C s 275 -14.011558 10 C s 189 8.509999 7 C px 39 -8.424206 2 C s 102 6.724845 4 C px 468 4.854134 17 H s 271 -4.582525 10 C s 44 4.231957 2 C px 304 3.482068 11 F s Vector 112 Occ=0.000000D+00 E= 3.030707D-01 MO Center= -4.1D-01, -3.1D-01, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.330752 7 C s 275 -17.805766 10 C s 101 -12.642044 4 C s 191 6.229868 7 C pz 278 5.209892 10 C pz 102 -4.384432 4 C px 362 -4.295274 13 C s 276 4.212705 10 C px 190 4.015488 7 C py 97 3.777329 4 C s Vector 113 Occ=0.000000D+00 E= 3.088619D-01 MO Center= 3.9D-02, -3.6D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.422230 7 C s 275 -16.861146 10 C s 101 14.781252 4 C s 43 -8.692699 2 C s 191 6.034504 7 C pz 97 5.801467 4 C s 278 4.342997 10 C pz 184 -4.282666 7 C s 271 4.007539 10 C s 103 3.987277 4 C py Vector 114 Occ=0.000000D+00 E= 3.148178D-01 MO Center= 1.2D-01, -4.3D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.623252 7 C s 275 -8.654849 10 C s 184 3.474637 7 C s 191 3.360784 7 C pz 190 2.887745 7 C py 43 -2.872015 2 C s 101 -2.792609 4 C s 189 -2.722236 7 C px 358 -2.242829 13 C s 246 -2.195889 9 F s Vector 115 Occ=0.000000D+00 E= 3.174250D-01 MO Center= 4.0D-01, 3.9D-01, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.554196 10 C s 101 -4.766054 4 C s 276 -3.758616 10 C px 362 -3.014315 13 C s 358 2.978418 13 C s 39 -2.838644 2 C s 184 2.342597 7 C s 102 -2.301056 4 C px 104 -2.247418 4 C pz 72 1.842244 3 F s Vector 116 Occ=0.000000D+00 E= 3.210943D-01 MO Center= 7.6D-01, 3.1D-01, 8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.946558 10 C s 101 -8.149719 4 C s 362 -4.535816 13 C s 276 -3.857839 10 C px 188 3.557521 7 C s 184 -3.362358 7 C s 189 -3.169332 7 C px 391 -2.598355 14 F s 271 2.254109 10 C s 333 -2.196918 12 F s Vector 117 Occ=0.000000D+00 E= 3.274589D-01 MO Center= 5.3D-01, 2.9D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.521474 13 C s 44 -2.904638 2 C px 184 2.131123 7 C s 468 -2.127339 17 H s 275 -2.078661 10 C s 39 2.057096 2 C s 97 -1.926646 4 C s 190 1.699930 7 C py 103 -1.613090 4 C py 101 1.554577 4 C s Vector 118 Occ=0.000000D+00 E= 3.304024D-01 MO Center= 2.2D-01, -4.1D-01, 7.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.710515 4 C s 188 4.800286 7 C s 43 -3.774726 2 C s 275 -3.639824 10 C s 362 -3.615982 13 C s 278 2.916526 10 C pz 102 2.444304 4 C px 39 -1.723190 2 C s 191 1.639300 7 C pz 271 1.615364 10 C s Vector 119 Occ=0.000000D+00 E= 3.348021D-01 MO Center= 4.5D-01, 1.6D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.994898 4 C s 362 -8.507570 13 C s 278 6.527887 10 C pz 102 4.049154 4 C px 189 3.315629 7 C px 43 -3.197971 2 C s 97 3.156860 4 C s 271 -2.613283 10 C s 159 -2.387786 6 F s 190 2.179601 7 C py Vector 120 Occ=0.000000D+00 E= 3.402909D-01 MO Center= -2.0D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.445674 13 C s 275 13.324582 10 C s 188 6.015164 7 C s 101 -4.415133 4 C s 278 3.955751 10 C pz 102 -3.661004 4 C px 277 -3.148822 10 C py 365 2.856409 13 C pz 304 -2.341121 11 F s 276 -2.159960 10 C px Vector 121 Occ=0.000000D+00 E= 3.516049D-01 MO Center= -5.4D-01, -5.4D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.366248 2 C s 101 -10.322651 4 C s 275 -4.257106 10 C s 188 3.528194 7 C s 103 -3.491177 4 C py 102 3.430788 4 C px 39 2.615831 2 C s 45 -2.524672 2 C py 104 1.989042 4 C pz 278 1.981701 10 C pz Vector 122 Occ=0.000000D+00 E= 3.545374D-01 MO Center= -2.1D-01, 4.2D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.469619 13 C s 97 3.295704 4 C s 14 2.600252 1 F s 44 -2.498728 2 C px 468 -2.301910 17 H s 278 -2.147325 10 C pz 104 -2.121203 4 C pz 43 -1.894594 2 C s 102 -1.876192 4 C px 358 1.570371 13 C s Vector 123 Occ=0.000000D+00 E= 3.559094D-01 MO Center= -2.9D-01, 8.2D-01, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.511981 2 C s 101 -3.457691 4 C s 271 2.934540 10 C s 102 -2.540998 4 C px 72 -1.971928 3 F s 217 1.794454 8 F s 449 1.757305 16 F s 190 1.723272 7 C py 191 -1.657256 7 C pz 44 1.597630 2 C px Vector 124 Occ=0.000000D+00 E= 3.613616D-01 MO Center= 1.9D-02, -4.1D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.436773 7 C pz 189 4.326134 7 C px 43 3.879619 2 C s 101 -3.151972 4 C s 104 -2.426790 4 C pz 130 2.224382 5 F s 333 -2.069862 12 F s 103 -2.055753 4 C py 276 -1.763966 10 C px 102 1.690971 4 C px Vector 125 Occ=0.000000D+00 E= 3.671687D-01 MO Center= -1.3D-02, -5.6D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.158527 10 C s 101 6.687537 4 C s 188 -6.287355 7 C s 43 -4.048437 2 C s 102 -3.716207 4 C px 190 -3.721879 7 C py 362 -3.656968 13 C s 278 3.618245 10 C pz 103 2.957848 4 C py 39 2.643822 2 C s Vector 126 Occ=0.000000D+00 E= 3.722368D-01 MO Center= -5.4D-02, 8.0D-02, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.667146 2 C s 101 -10.643524 4 C s 103 -4.930687 4 C py 277 -4.565614 10 C py 39 4.480115 2 C s 97 -4.450675 4 C s 278 -3.874873 10 C pz 364 2.999021 13 C py 275 2.974851 10 C s 189 -2.353052 7 C px Vector 127 Occ=0.000000D+00 E= 3.744211D-01 MO Center= -9.4D-01, 6.5D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.375167 13 C s 43 -7.884732 2 C s 275 -4.874863 10 C s 468 4.118268 17 H s 97 -3.744779 4 C s 184 2.706772 7 C s 358 -2.594270 13 C s 365 -2.519176 13 C pz 190 2.433955 7 C py 217 -2.246692 8 F s Vector 128 Occ=0.000000D+00 E= 3.837886D-01 MO Center= -1.4D-01, 1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.745372 10 C s 362 -7.306473 13 C s 104 6.028146 4 C pz 276 -5.806421 10 C px 43 -5.344667 2 C s 101 4.489496 4 C s 188 -4.461655 7 C s 184 -4.353248 7 C s 191 -3.934829 7 C pz 271 2.785735 10 C s Vector 129 Occ=0.000000D+00 E= 3.880912D-01 MO Center= 6.4D-02, 2.0D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.218579 2 C s 189 6.258600 7 C px 101 -6.215868 4 C s 362 -5.869388 13 C s 278 4.847902 10 C pz 103 -4.562738 4 C py 104 -3.960747 4 C pz 39 3.928658 2 C s 190 2.964741 7 C py 276 -2.764256 10 C px Vector 130 Occ=0.000000D+00 E= 3.927855D-01 MO Center= -4.9D-01, 4.1D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.994406 4 C s 43 -17.886055 2 C s 275 -8.131730 10 C s 271 4.061044 10 C s 189 3.916154 7 C px 358 -3.701681 13 C s 362 -3.652665 13 C s 420 3.449515 15 F s 102 3.382987 4 C px 39 3.145575 2 C s Vector 131 Occ=0.000000D+00 E= 4.048815D-01 MO Center= 1.2D-01, -3.9D-01, 9.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.159242 7 C s 43 -17.493982 2 C s 362 -12.068802 13 C s 189 -8.083697 7 C px 103 7.044917 4 C py 102 -6.764072 4 C px 101 -6.344891 4 C s 191 5.261543 7 C pz 365 3.553864 13 C pz 45 3.434705 2 C py Vector 132 Occ=0.000000D+00 E= 4.076627D-01 MO Center= 5.7D-02, -2.4D-02, -6.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.603431 10 C s 188 -19.934472 7 C s 278 -11.910535 10 C pz 189 -11.232391 7 C px 190 -8.513774 7 C py 101 -6.166950 4 C s 191 -5.978700 7 C pz 103 5.326409 4 C py 43 -3.936960 2 C s 104 3.311183 4 C pz Vector 133 Occ=0.000000D+00 E= 4.141975D-01 MO Center= -1.9D-03, 2.2D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.330991 7 C s 275 -31.956828 10 C s 101 -20.273929 4 C s 43 16.279090 2 C s 362 12.481307 13 C s 191 7.505801 7 C pz 276 4.361211 10 C px 72 -3.739951 3 F s 45 -3.407383 2 C py 277 3.240314 10 C py Vector 134 Occ=0.000000D+00 E= 4.174983D-01 MO Center= 1.6D-01, 1.2D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.914280 4 C s 188 -37.247299 7 C s 43 -17.680490 2 C s 362 12.112288 13 C s 275 -9.750946 10 C s 189 9.087489 7 C px 102 7.430122 4 C px 278 -6.553065 10 C pz 103 6.349072 4 C py 190 -5.280738 7 C py Vector 135 Occ=0.000000D+00 E= 4.226993D-01 MO Center= 3.3D-01, -4.3D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.156071 7 C s 101 -23.697389 4 C s 275 -10.018144 10 C s 43 9.334996 2 C s 271 6.485111 10 C s 190 5.650282 7 C py 103 -4.813390 4 C py 304 -4.114011 11 F s 184 -3.766067 7 C s 189 -3.600136 7 C px Vector 136 Occ=0.000000D+00 E= 4.295751D-01 MO Center= 3.7D-01, -1.4D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.672864 7 C s 101 -20.811129 4 C s 275 -20.301713 10 C s 43 5.349529 2 C s 276 5.374974 10 C px 278 4.965430 10 C pz 358 -4.513119 13 C s 102 -4.486004 4 C px 449 4.256631 16 F s 97 3.930762 4 C s Vector 137 Occ=0.000000D+00 E= 4.418682D-01 MO Center= 3.2D-01, -1.5D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -53.146380 10 C s 188 48.768910 7 C s 362 31.994330 13 C s 43 -17.646580 2 C s 102 -10.606246 4 C px 276 9.076427 10 C px 103 8.882136 4 C py 101 -8.718626 4 C s 189 -7.988458 7 C px 365 -7.096084 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424385D-01 MO Center= -4.2D-01, -5.6D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.381243 4 C s 188 -25.008642 7 C s 362 -12.262668 13 C s 189 8.560699 7 C px 102 7.855029 4 C px 184 6.317637 7 C s 97 -5.993489 4 C s 278 4.824918 10 C pz 275 3.632539 10 C s 365 3.424396 13 C pz Vector 139 Occ=0.000000D+00 E= 4.523993D-01 MO Center= 2.6D-01, 8.9D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 51.103599 10 C s 188 -27.873924 7 C s 362 -23.236980 13 C s 43 11.852123 2 C s 101 -10.471851 4 C s 191 -7.688636 7 C pz 276 -6.193768 10 C px 365 5.231441 13 C pz 277 -4.997557 10 C py 103 -4.153294 4 C py Vector 140 Occ=0.000000D+00 E= 4.615926D-01 MO Center= 3.9D-01, -5.0D-02, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 59.149208 10 C s 188 -39.801788 7 C s 43 -17.271113 2 C s 191 -12.363781 7 C pz 101 11.131890 4 C s 189 -9.893714 7 C px 278 -8.718525 10 C pz 276 -8.671270 10 C px 362 -7.160486 13 C s 277 -6.047007 10 C py Vector 141 Occ=0.000000D+00 E= 4.671985D-01 MO Center= 1.6D-02, 5.9D-02, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 24.570190 10 C s 101 20.355295 4 C s 362 -16.602214 13 C s 188 -12.442416 7 C s 184 -9.806307 7 C s 43 -7.451655 2 C s 102 4.471934 4 C px 358 4.385635 13 C s 276 -4.166805 10 C px 39 4.095912 2 C s Vector 142 Occ=0.000000D+00 E= 4.792385D-01 MO Center= -1.9D-01, -1.6D-01, -9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.160203 7 C s 101 -19.797150 4 C s 275 11.182439 10 C s 97 -10.280785 4 C s 184 9.806785 7 C s 102 -6.459515 4 C px 246 -6.328425 9 F s 362 -6.129485 13 C s 189 -5.826580 7 C px 159 4.898702 6 F s Vector 143 Occ=0.000000D+00 E= 4.900664D-01 MO Center= 6.1D-01, -1.9D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.980914 7 C s 362 -26.167761 13 C s 101 -24.500715 4 C s 275 22.302278 10 C s 278 10.050882 10 C pz 43 8.389893 2 C s 184 7.927453 7 C s 97 -7.057830 4 C s 190 6.338765 7 C py 217 -6.080296 8 F s Vector 144 Occ=0.000000D+00 E= 5.001441D-01 MO Center= -4.0D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.346166 4 C s 43 -35.114703 2 C s 362 -14.247546 13 C s 275 11.916699 10 C s 103 9.871643 4 C py 184 -9.816075 7 C s 39 -8.925853 2 C s 45 6.983978 2 C py 271 -5.088714 10 C s 130 -4.886726 5 F s Vector 145 Occ=0.000000D+00 E= 5.062263D-01 MO Center= -3.6D-01, 2.8D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.149035 10 C s 101 25.742802 4 C s 188 -23.290858 7 C s 362 -14.680105 13 C s 43 -11.803094 2 C s 97 9.595720 4 C s 333 -6.812980 12 F s 130 -6.396971 5 F s 276 -6.042780 10 C px 277 -4.421698 10 C py Vector 146 Occ=0.000000D+00 E= 5.225181D-01 MO Center= 3.6D-01, -6.5D-02, -2.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 44.845096 7 C s 362 -19.293050 13 C s 271 -15.232908 10 C s 101 -13.678886 4 C s 275 6.917177 10 C s 217 -6.671192 8 F s 278 6.642040 10 C pz 189 -6.291463 7 C px 190 5.822085 7 C py 102 -5.647628 4 C px Vector 147 Occ=0.000000D+00 E= 5.268756D-01 MO Center= 8.8D-02, -1.1D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.515856 4 C s 271 16.570074 10 C s 43 -10.193397 2 C s 184 -9.839401 7 C s 188 -9.168825 7 C s 39 -6.987464 2 C s 275 -7.013303 10 C s 103 5.122709 4 C py 358 -4.985335 13 C s 333 -4.596062 12 F s Vector 148 Occ=0.000000D+00 E= 5.505275D-01 MO Center= -1.1D+00, 2.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.994675 4 C s 43 -32.655579 2 C s 275 -17.092493 10 C s 358 12.710141 13 C s 39 -10.011656 2 C s 103 8.956112 4 C py 188 -6.655642 7 C s 184 6.381380 7 C s 45 6.220000 2 C py 189 5.944070 7 C px Vector 149 Occ=0.000000D+00 E= 5.632168D-01 MO Center= -8.3D-01, 6.0D-01, -4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.013468 13 C s 184 10.938611 7 C s 101 8.487193 4 C s 97 7.406303 4 C s 274 6.304906 10 C pz 43 -5.480013 2 C s 39 -4.075690 2 C s 42 3.920604 2 C pz 271 3.677437 10 C s 14 -3.385693 1 F s Vector 150 Occ=0.000000D+00 E= 5.693111D-01 MO Center= -6.2D-01, 4.3D-01, -2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.737203 10 C s 188 -11.578211 7 C s 362 -9.809091 13 C s 358 -8.775436 13 C s 39 4.750278 2 C s 184 -4.621064 7 C s 449 4.245652 16 F s 97 3.973282 4 C s 101 3.408402 4 C s 40 3.316481 2 C px Vector 151 Occ=0.000000D+00 E= 5.892662D-01 MO Center= -1.2D+00, 1.3D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.618957 4 C s 43 -13.234404 2 C s 39 8.261165 2 C s 97 -6.656040 4 C s 358 -4.800230 13 C s 188 -4.237059 7 C s 98 4.080633 4 C px 184 -3.931615 7 C s 102 3.433402 4 C px 275 -3.341308 10 C s Vector 152 Occ=0.000000D+00 E= 6.122593D-01 MO Center= -9.6D-01, 6.3D-01, -7.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.804022 7 C s 184 -15.297074 7 C s 362 -10.272122 13 C s 39 -7.932880 2 C s 275 7.881440 10 C s 101 -6.446944 4 C s 43 -6.127604 2 C s 98 5.832418 4 C px 41 -5.100362 2 C py 72 4.428679 3 F s Vector 153 Occ=0.000000D+00 E= 6.280836D-01 MO Center= 1.2D-01, -3.5D-01, 5.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.897645 10 C s 275 15.294376 10 C s 97 -11.134084 4 C s 358 9.976040 13 C s 43 -8.093002 2 C s 184 -7.449207 7 C s 39 -5.378055 2 C s 361 4.945993 13 C pz 273 -4.616489 10 C py 420 -4.403112 15 F s Vector 154 Occ=0.000000D+00 E= 6.318594D-01 MO Center= -5.9D-01, 4.6D-01, 1.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.204188 4 C s 188 -15.378988 7 C s 184 -12.450666 7 C s 101 8.420858 4 C s 275 8.050682 10 C s 271 7.847347 10 C s 93 -4.838270 4 C s 14 -4.241161 1 F s 449 -4.022500 16 F s 391 3.453257 14 F s Vector 155 Occ=0.000000D+00 E= 6.411665D-01 MO Center= 3.3D-01, -5.5D-01, 1.2D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.482931 13 C s 39 7.952535 2 C s 101 -7.907092 4 C s 275 7.500356 10 C s 354 -5.886002 13 C s 97 5.780807 4 C s 420 -5.299400 15 F s 43 4.300595 2 C s 99 -3.873591 4 C py 449 -3.553952 16 F s Vector 156 Occ=0.000000D+00 E= 6.498909D-01 MO Center= 4.3D-01, 5.3D-02, 1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.380684 13 C s 97 10.749675 4 C s 101 -10.485527 4 C s 184 -9.146380 7 C s 275 8.627836 10 C s 271 -7.315079 10 C s 274 -6.772215 10 C pz 185 -5.806643 7 C px 362 -5.576869 13 C s 188 5.482929 7 C s Vector 157 Occ=0.000000D+00 E= 6.562778D-01 MO Center= 4.3D-02, -3.4D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.950251 7 C s 188 6.808844 7 C s 275 4.399646 10 C s 189 -4.230942 7 C px 130 -3.742778 5 F s 362 -3.757893 13 C s 72 3.653053 3 F s 358 3.471342 13 C s 246 -3.443841 9 F s 180 -3.389716 7 C s Vector 158 Occ=0.000000D+00 E= 6.718107D-01 MO Center= 2.4D-01, -2.7D-01, -2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.222885 7 C s 188 -13.335442 7 C s 275 12.662127 10 C s 101 12.009144 4 C s 271 -9.655433 10 C s 358 9.552981 13 C s 39 -8.691521 2 C s 43 -7.706602 2 C s 362 -5.979603 13 C s 246 -5.717497 9 F s Vector 159 Occ=0.000000D+00 E= 6.763523D-01 MO Center= -2.4D-01, 4.4D-01, -5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.413319 10 C s 39 13.520966 2 C s 97 -9.427555 4 C s 101 -7.766108 4 C s 14 -5.855925 1 F s 275 5.351459 10 C s 159 4.593603 6 F s 267 -4.436938 10 C s 43 4.309461 2 C s 304 -4.168306 11 F s Vector 160 Occ=0.000000D+00 E= 6.877106D-01 MO Center= -1.9D-01, 3.7D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.620254 2 C s 275 16.093698 10 C s 101 15.660655 4 C s 358 15.380241 13 C s 184 10.500288 7 C s 362 -8.976261 13 C s 271 -8.930328 10 C s 97 -8.441316 4 C s 43 -7.293014 2 C s 72 -6.580179 3 F s Vector 161 Occ=0.000000D+00 E= 6.974606D-01 MO Center= 2.4D-01, -2.9D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.826231 7 C s 97 21.565704 4 C s 271 20.936680 10 C s 184 -11.515069 7 C s 362 -9.565532 13 C s 304 -8.537214 11 F s 358 -8.561422 13 C s 333 -7.911469 12 F s 101 -7.733640 4 C s 39 -6.636824 2 C s Vector 162 Occ=0.000000D+00 E= 7.117142D-01 MO Center= -1.8D-01, 1.2D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.324921 4 C s 358 -18.102414 13 C s 275 -12.495479 10 C s 43 -10.862258 2 C s 271 9.107327 10 C s 97 6.240252 4 C s 159 -5.725664 6 F s 420 5.527644 15 F s 103 4.741973 4 C py 354 4.278175 13 C s Vector 163 Occ=0.000000D+00 E= 7.295913D-01 MO Center= 2.4D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.527769 10 C s 97 15.166557 4 C s 271 -15.118535 10 C s 362 -9.325862 13 C s 39 -7.562605 2 C s 188 -7.018940 7 C s 333 5.946061 12 F s 184 4.347953 7 C s 217 -4.181094 8 F s 43 4.106357 2 C s Vector 164 Occ=0.000000D+00 E= 7.530285D-01 MO Center= 4.0D-01, -1.4D-01, 6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.754422 7 C s 275 -20.453926 10 C s 101 -13.229147 4 C s 39 13.061166 2 C s 43 7.758531 2 C s 184 -7.658029 7 C s 271 -5.656508 10 C s 360 5.489269 13 C py 391 4.985295 14 F s 246 4.468430 9 F s Vector 165 Occ=0.000000D+00 E= 7.676903D-01 MO Center= -2.3D-01, -1.7D-01, 8.7D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.358115 7 C s 39 -16.183147 2 C s 101 15.698948 4 C s 188 -12.540250 7 C s 358 -12.246786 13 C s 275 12.092974 10 C s 43 -7.926368 2 C s 180 -5.432234 7 C s 217 -5.420039 8 F s 362 -4.806447 13 C s Vector 166 Occ=0.000000D+00 E= 7.858219D-01 MO Center= -9.7D-01, 5.9D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.670007 13 C s 275 -12.161106 10 C s 39 -11.518883 2 C s 188 11.220638 7 C s 271 -9.799766 10 C s 184 6.875160 7 C s 97 6.374890 4 C s 101 -6.340131 4 C s 14 6.118229 1 F s 362 6.138469 13 C s Vector 167 Occ=0.000000D+00 E= 7.993538D-01 MO Center= -2.5D-01, 1.7D-01, -1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.337859 4 C s 271 -22.680187 10 C s 39 -20.294628 2 C s 358 18.420607 13 C s 275 7.362347 10 C s 93 -5.686896 4 C s 99 4.936657 4 C py 267 4.944851 10 C s 185 4.294755 7 C px 333 4.091510 12 F s Vector 168 Occ=0.000000D+00 E= 8.094216D-01 MO Center= 5.7D-01, 1.1D-01, 1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.668167 2 C s 271 6.299512 10 C s 275 5.660086 10 C s 362 -4.700707 13 C s 14 -4.251063 1 F s 35 -3.897591 2 C s 186 -3.846239 7 C py 449 3.200596 16 F s 184 -3.030454 7 C s 40 2.759265 2 C px Vector 169 Occ=0.000000D+00 E= 8.246759D-01 MO Center= -1.1D-01, -4.6D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.298385 7 C s 271 -14.926796 10 C s 97 -10.990120 4 C s 101 -9.220486 4 C s 43 8.472016 2 C s 180 -5.670345 7 C s 187 5.446795 7 C pz 449 4.840973 16 F s 159 4.623684 6 F s 359 4.621155 13 C px Vector 170 Occ=0.000000D+00 E= 8.878056D-01 MO Center= -3.1D-01, 1.5D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.972127 4 C s 275 -6.268830 10 C s 188 -4.207810 7 C s 130 -3.775675 5 F s 185 -3.664645 7 C px 189 3.359099 7 C px 102 3.019771 4 C px 333 2.986521 12 F s 100 2.927684 4 C pz 273 -2.806547 10 C py Vector 171 Occ=0.000000D+00 E= 9.138072D-01 MO Center= -3.0D-01, 1.3D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.609883 10 C s 97 -10.938247 4 C s 186 -7.690479 7 C py 358 -6.030567 13 C s 100 -5.749943 4 C pz 39 5.681829 2 C s 246 4.925892 9 F s 273 4.685694 10 C py 130 4.414612 5 F s 217 -4.153341 8 F s Vector 172 Occ=0.000000D+00 E= 9.721350D-01 MO Center= -6.6D-01, 3.4D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.025052 2 C s 271 7.337912 10 C s 275 4.867390 10 C s 40 4.730770 2 C px 101 3.873806 4 C s 333 -3.643850 12 F s 98 -3.516091 4 C px 362 -3.467005 13 C s 273 3.104178 10 C py 184 -2.898363 7 C s Vector 173 Occ=0.000000D+00 E= 9.821999D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.918782 10 C s 188 6.599954 7 C s 358 -5.885742 13 C s 271 4.571618 10 C s 362 4.206598 13 C s 100 -3.109103 4 C pz 304 -3.028651 11 F s 187 2.752832 7 C pz 101 -2.253035 4 C s 360 2.238964 13 C py Vector 174 Occ=0.000000D+00 E= 9.971077D-01 MO Center= -7.6D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.426379 10 C s 362 -4.599995 13 C s 101 4.459134 4 C s 188 -4.108908 7 C s 100 3.829098 4 C pz 159 3.659560 6 F s 186 -3.545121 7 C py 97 2.630044 4 C s 184 -2.204661 7 C s 420 2.196387 15 F s Vector 175 Occ=0.000000D+00 E= 1.026310D+00 MO Center= -1.3D-01, -4.4D-02, 5.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.921599 2 C s 97 -8.838823 4 C s 358 -8.356544 13 C s 362 -5.863067 13 C s 271 5.273393 10 C s 275 5.153635 10 C s 272 -4.080574 10 C px 188 3.931804 7 C s 99 -3.855115 4 C py 184 3.714132 7 C s Vector 176 Occ=0.000000D+00 E= 1.028717D+00 MO Center= -1.6D-01, 2.0D-01, 8.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.134752 7 C s 101 -6.324656 4 C s 184 6.221047 7 C s 272 5.158066 10 C px 362 -4.387586 13 C s 185 -3.836325 7 C px 189 -3.224585 7 C px 304 -2.854443 11 F s 98 -2.680349 4 C px 42 2.599140 2 C pz Vector 177 Occ=0.000000D+00 E= 1.059533D+00 MO Center= 3.3D-02, -1.6D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.294014 2 C s 101 -6.381857 4 C s 185 -4.658064 7 C px 360 4.028733 13 C py 186 -3.672014 7 C py 97 -3.646337 4 C s 246 3.447227 9 F s 420 -3.367775 15 F s 274 -3.339363 10 C pz 98 -2.944442 4 C px Vector 178 Occ=0.000000D+00 E= 1.078510D+00 MO Center= -7.9D-01, 3.7D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.831348 4 C s 188 -11.212977 7 C s 184 -6.957939 7 C s 97 5.094931 4 C s 100 4.521074 4 C pz 43 -4.364443 2 C s 39 -4.035394 2 C s 273 3.903398 10 C py 42 -3.315683 2 C pz 362 3.170726 13 C s Vector 179 Occ=0.000000D+00 E= 1.110488D+00 MO Center= -5.4D-01, 1.1D-01, -7.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.876500 7 C s 271 -7.878722 10 C s 275 -6.367836 10 C s 188 4.849712 7 C s 358 4.669656 13 C s 359 -3.823128 13 C px 449 -3.755383 16 F s 272 3.653666 10 C px 97 -3.300810 4 C s 101 -3.285468 4 C s Vector 180 Occ=0.000000D+00 E= 1.135392D+00 MO Center= 3.0D-02, 6.8D-02, 5.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.971632 4 C s 275 -8.992302 10 C s 97 8.269757 4 C s 271 -6.858763 10 C s 43 -5.653713 2 C s 39 -5.366131 2 C s 186 -4.648884 7 C py 99 4.160942 4 C py 217 -3.497381 8 F s 41 3.287551 2 C py Vector 181 Occ=0.000000D+00 E= 1.147302D+00 MO Center= -5.2D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.080009 7 C pz 275 -3.341270 10 C s 42 -3.250634 2 C pz 246 2.807693 9 F s 360 -2.777263 13 C py 72 -2.737287 3 F s 362 2.442911 13 C s 43 2.363851 2 C s 449 2.240849 16 F s 39 2.203087 2 C s Vector 182 Occ=0.000000D+00 E= 1.178372D+00 MO Center= -7.1D-01, 3.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.763642 7 C s 271 -8.646790 10 C s 358 5.045735 13 C s 184 3.692014 7 C s 272 3.493553 10 C px 14 3.432991 1 F s 361 -3.318211 13 C pz 275 -3.140506 10 C s 101 -2.634676 4 C s 42 -2.549889 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190148D+00 MO Center= -5.1D-01, 3.0D-01, -7.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.812269 4 C s 271 9.407643 10 C s 188 -8.829087 7 C s 184 -6.930558 7 C s 358 -5.462948 13 C s 361 4.197123 13 C pz 43 -4.027690 2 C s 42 -3.859296 2 C pz 275 3.380172 10 C s 97 3.313640 4 C s Vector 184 Occ=0.000000D+00 E= 1.205271D+00 MO Center= -3.3D-01, 1.2D-01, -3.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.329528 7 C s 271 -5.817001 10 C s 188 4.427601 7 C s 97 -4.058663 4 C s 39 3.668799 2 C s 358 3.484264 13 C s 41 -3.106017 2 C py 187 3.099600 7 C pz 362 -2.040333 13 C s 185 2.029115 7 C px Vector 185 Occ=0.000000D+00 E= 1.218282D+00 MO Center= -6.2D-01, 3.7D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.599027 2 C py 271 -4.896789 10 C s 39 -4.509969 2 C s 98 -4.132217 4 C px 184 3.383306 7 C s 99 2.576158 4 C py 10 -2.408952 1 F s 186 2.291486 7 C py 359 2.268379 13 C px 275 1.993489 10 C s Vector 186 Occ=0.000000D+00 E= 1.244152D+00 MO Center= -6.2D-02, -1.3D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.625139 13 C s 271 -6.002972 10 C s 39 5.795473 2 C s 361 -5.119934 13 C pz 274 -4.277507 10 C pz 184 3.983444 7 C s 43 3.859047 2 C s 99 -2.994410 4 C py 101 -2.889929 4 C s 372 -2.578495 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.256088D+00 MO Center= 2.8D-01, 9.0D-02, 2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.891542 13 C s 39 3.191709 2 C s 98 3.150412 4 C px 449 -2.781886 16 F s 101 -2.335811 4 C s 275 2.204577 10 C s 359 -2.097972 13 C px 180 -2.071470 7 C s 185 1.981113 7 C px 271 -1.915385 10 C s Vector 188 Occ=0.000000D+00 E= 1.259980D+00 MO Center= -1.8D-02, 9.3D-02, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.602294 4 C s 188 4.473064 7 C s 184 -3.709593 7 C s 101 -3.110114 4 C s 14 3.055896 1 F s 39 -2.987101 2 C s 333 -2.925874 12 F s 273 2.810435 10 C py 391 2.472689 14 F s 42 -2.285469 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265131D+00 MO Center= 1.7D-01, 2.3D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.326722 7 C s 271 -12.891279 10 C s 97 -8.975741 4 C s 101 5.299814 4 C s 267 4.720628 10 C s 180 -3.948317 7 C s 288 3.609099 10 C dyy 43 -3.307893 2 C s 285 3.155879 10 C dxx 290 3.107685 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286328D+00 MO Center= -1.1D-01, -1.6D-01, -5.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.626232 7 C s 14 -3.167845 1 F s 43 -3.069035 2 C s 97 -3.045847 4 C s 39 2.748048 2 C s 188 2.450137 7 C s 242 2.290661 9 F s 304 2.254866 11 F s 159 2.183210 6 F s 180 -2.081494 7 C s Vector 191 Occ=0.000000D+00 E= 1.294931D+00 MO Center= 3.2D-02, -8.2D-02, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.465096 10 C s 101 4.258603 4 C s 97 -4.011222 4 C s 188 -3.353704 7 C s 362 -3.144751 13 C s 72 -2.754849 3 F s 159 -2.281242 6 F s 272 -2.275785 10 C px 100 -2.173898 4 C pz 304 2.104338 11 F s Vector 192 Occ=0.000000D+00 E= 1.299577D+00 MO Center= 6.5D-01, 1.1D-01, 6.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.993090 10 C s 43 -6.091718 2 C s 101 5.853483 4 C s 362 -5.427348 13 C s 420 3.194282 15 F s 184 -2.478616 7 C s 97 -2.466211 4 C s 188 -2.465579 7 C s 186 -2.354304 7 C py 103 2.265482 4 C py Vector 193 Occ=0.000000D+00 E= 1.310646D+00 MO Center= 1.6D-01, -2.7D-01, 1.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.988174 10 C s 391 2.540566 14 F s 101 2.524889 4 C s 97 2.461804 4 C s 184 -2.310609 7 C s 72 2.167687 3 F s 449 -2.103437 16 F s 98 -2.016717 4 C px 185 -1.901259 7 C px 43 -1.811245 2 C s Vector 194 Occ=0.000000D+00 E= 1.315323D+00 MO Center= 2.5D-01, -6.5D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.261684 10 C s 362 -8.048507 13 C s 43 -4.233166 2 C s 358 3.903944 13 C s 101 3.277752 4 C s 184 -2.925787 7 C s 246 -2.923449 9 F s 271 -2.674710 10 C s 185 2.286437 7 C px 203 2.294374 7 C dzz Vector 195 Occ=0.000000D+00 E= 1.320206D+00 MO Center= -2.4D-01, 4.6D-01, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.835737 10 C s 188 -4.749291 7 C s 358 -4.123635 13 C s 97 -3.912438 4 C s 43 3.491175 2 C s 329 -3.461044 12 F s 362 3.363496 13 C s 101 -2.574858 4 C s 274 2.487561 10 C pz 184 2.420161 7 C s Vector 196 Occ=0.000000D+00 E= 1.323765D+00 MO Center= -1.9D-01, -1.8D-01, -6.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.844603 4 C px 188 3.862688 7 C s 184 -3.767438 7 C s 185 3.517832 7 C px 217 -3.053502 8 F s 39 2.397040 2 C s 68 2.194199 3 F s 274 1.950733 10 C pz 420 -1.935619 15 F s 271 -1.890926 10 C s Vector 197 Occ=0.000000D+00 E= 1.332961D+00 MO Center= 2.1D-01, 1.2D-01, 2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.094647 2 C s 101 -8.782524 4 C s 39 -4.405034 2 C s 188 -4.291723 7 C s 184 4.045625 7 C s 159 2.870785 6 F s 275 2.788106 10 C s 97 -2.614868 4 C s 103 -2.408541 4 C py 271 -2.407924 10 C s Vector 198 Occ=0.000000D+00 E= 1.341575D+00 MO Center= 4.2D-02, 2.9D-02, 1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.815181 4 C s 184 -9.486319 7 C s 97 9.069193 4 C s 358 5.629161 13 C s 188 5.204364 7 C s 43 4.338763 2 C s 93 -2.721479 4 C s 98 2.497723 4 C px 449 -2.435885 16 F s 39 -2.312659 2 C s Vector 199 Occ=0.000000D+00 E= 1.343899D+00 MO Center= -7.1D-02, 5.1D-02, 3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.869679 13 C s 188 -7.243871 7 C s 101 6.617724 4 C s 97 6.351028 4 C s 39 -5.688751 2 C s 43 -5.106353 2 C s 271 -4.932212 10 C s 278 -3.637741 10 C pz 275 -3.610120 10 C s 449 -3.448513 16 F s Vector 200 Occ=0.000000D+00 E= 1.350328D+00 MO Center= -5.9D-01, -4.7D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.384501 10 C s 275 -6.365858 10 C s 101 5.603536 4 C s 97 -3.385201 4 C s 43 -2.698657 2 C s 267 -2.372947 10 C s 188 2.257668 7 C s 184 -2.164394 7 C s 242 2.137945 9 F s 159 -1.982619 6 F s Vector 201 Occ=0.000000D+00 E= 1.355688D+00 MO Center= 1.5D-01, 7.1D-02, 7.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.691446 7 C s 184 -7.711315 7 C s 275 -6.265211 10 C s 271 5.318927 10 C s 97 3.640553 4 C s 362 -3.378294 13 C s 274 -3.338011 10 C pz 278 2.892107 10 C pz 43 -2.862555 2 C s 187 -2.804515 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359785D+00 MO Center= -1.4D-01, -4.3D-01, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.294071 7 C s 362 -5.676608 13 C s 101 -4.221931 4 C s 39 4.041725 2 C s 213 3.451934 8 F s 217 -3.325952 8 F s 43 3.306204 2 C s 271 2.664798 10 C s 191 2.650229 7 C pz 391 2.265883 14 F s Vector 203 Occ=0.000000D+00 E= 1.364864D+00 MO Center= 8.8D-02, 1.1D-01, 2.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.121799 2 C s 101 -10.789585 4 C s 362 -9.572032 13 C s 275 9.480558 10 C s 103 -4.601030 4 C py 278 3.312804 10 C pz 45 -2.810147 2 C py 188 -2.768509 7 C s 387 -2.699190 14 F s 391 2.706021 14 F s Vector 204 Occ=0.000000D+00 E= 1.372717D+00 MO Center= -8.6D-02, 1.3D-01, -8.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.662981 4 C s 275 11.199760 10 C s 188 -10.347939 7 C s 362 -7.541719 13 C s 43 -7.038243 2 C s 97 -4.695557 4 C s 184 3.949761 7 C s 271 -3.821003 10 C s 39 -2.833755 2 C s 126 -2.762679 5 F s Vector 205 Occ=0.000000D+00 E= 1.379408D+00 MO Center= 4.3D-01, -3.0D-02, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.159132 10 C s 101 -10.156887 4 C s 189 -5.093097 7 C px 188 -4.566805 7 C s 271 -3.489746 10 C s 191 -3.456946 7 C pz 97 3.431781 4 C s 278 -3.093550 10 C pz 276 -2.809169 10 C px 102 -2.794245 4 C px Vector 206 Occ=0.000000D+00 E= 1.384281D+00 MO Center= 4.7D-01, -2.4D-01, 4.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.804127 10 C s 188 -5.667136 7 C s 362 -5.693969 13 C s 43 5.421869 2 C s 358 -3.776826 13 C s 300 3.338328 11 F s 101 -2.679403 4 C s 387 2.348317 14 F s 272 -2.187910 10 C px 42 2.001942 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387471D+00 MO Center= 3.6D-02, 3.0D-01, 9.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.422810 4 C s 188 -5.168157 7 C s 362 -4.462545 13 C s 184 4.146834 7 C s 358 3.413516 13 C s 97 2.619177 4 C s 43 -2.581452 2 C s 189 2.525632 7 C px 242 -2.227798 9 F s 126 2.200176 5 F s Vector 208 Occ=0.000000D+00 E= 1.391935D+00 MO Center= -3.2D-02, 3.9D-01, -4.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.136476 7 C s 275 -15.463828 10 C s 101 -8.386670 4 C s 362 6.474864 13 C s 39 -5.353053 2 C s 97 4.164147 4 C s 102 -3.823712 4 C px 43 -3.372573 2 C s 300 -3.178749 11 F s 14 2.222094 1 F s Vector 209 Occ=0.000000D+00 E= 1.395618D+00 MO Center= -1.6D-02, -2.4D-01, 9.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.483896 7 C s 101 -10.414452 4 C s 184 6.920481 7 C s 358 -6.639298 13 C s 275 -5.814377 10 C s 274 3.558451 10 C pz 102 -3.063028 4 C px 278 2.606926 10 C pz 445 2.548335 16 F s 271 2.392139 10 C s Vector 210 Occ=0.000000D+00 E= 1.409350D+00 MO Center= 5.3D-02, 2.3D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.699263 4 C s 275 -16.122651 10 C s 362 5.907452 13 C s 189 5.869193 7 C px 271 5.204743 10 C s 184 -4.992325 7 C s 43 -4.958599 2 C s 358 -4.825467 13 C s 102 3.736357 4 C px 191 3.718009 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413626D+00 MO Center= -4.5D-01, 8.7D-01, 1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.743848 10 C s 39 6.428271 2 C s 362 -5.895389 13 C s 188 3.941551 7 C s 43 -3.769916 2 C s 416 -3.465277 15 F s 101 -3.206953 4 C s 10 -3.138499 1 F s 14 3.084426 1 F s 97 -2.489293 4 C s Vector 212 Occ=0.000000D+00 E= 1.420610D+00 MO Center= 8.0D-01, -2.5D-01, 4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.719651 7 C s 275 -18.595718 10 C s 362 5.074066 13 C s 101 -3.836359 4 C s 191 3.759390 7 C pz 278 2.815160 10 C pz 276 2.564325 10 C px 277 2.532656 10 C py 97 -2.157320 4 C s 213 1.889957 8 F s Vector 213 Occ=0.000000D+00 E= 1.426667D+00 MO Center= -4.8D-02, -4.0D-01, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.723055 13 C s 275 -7.522417 10 C s 271 5.036106 10 C s 43 -4.994476 2 C s 358 -4.657846 13 C s 278 -4.625306 10 C pz 97 -3.823923 4 C s 103 2.804032 4 C py 213 2.743249 8 F s 242 -2.740253 9 F s Vector 214 Occ=0.000000D+00 E= 1.430102D+00 MO Center= -3.8D-01, 6.9D-02, -1.0D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.993802 7 C s 275 -20.710510 10 C s 101 -18.951430 4 C s 102 -4.611818 4 C px 191 4.143547 7 C pz 190 3.908432 7 C py 246 -3.819947 9 F s 278 3.825558 10 C pz 43 3.265747 2 C s 276 3.076964 10 C px Vector 215 Occ=0.000000D+00 E= 1.436738D+00 MO Center= 3.5D-01, -2.5D-01, 1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.125591 7 C s 101 -15.774202 4 C s 358 -5.762756 13 C s 43 5.534139 2 C s 97 5.439684 4 C s 275 -5.034948 10 C s 271 -3.813881 10 C s 362 -3.378923 13 C s 361 -3.070740 13 C pz 416 2.368629 15 F s Vector 216 Occ=0.000000D+00 E= 1.442400D+00 MO Center= -5.8D-01, 2.0D-01, 1.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.299531 7 C s 43 -9.104404 2 C s 184 -5.809783 7 C s 39 -4.648663 2 C s 103 3.974461 4 C py 189 -3.497808 7 C px 360 -3.176374 13 C py 99 -3.051544 4 C py 102 -2.745329 4 C px 41 -2.588007 2 C py Vector 217 Occ=0.000000D+00 E= 1.459595D+00 MO Center= -1.1D-01, 1.6D-01, 8.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.085677 2 C s 101 -5.179382 4 C s 271 4.401611 10 C s 188 3.633128 7 C s 362 3.511689 13 C s 72 -2.971467 3 F s 387 2.740262 14 F s 333 -2.533356 12 F s 97 -2.483185 4 C s 304 -2.391554 11 F s Vector 218 Occ=0.000000D+00 E= 1.464840D+00 MO Center= 1.3D-01, 3.8D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.234452 13 C s 188 -9.512384 7 C s 275 -7.636786 10 C s 271 7.039746 10 C s 43 6.221028 2 C s 278 -3.847483 10 C pz 365 -2.642845 13 C pz 449 -2.429829 16 F s 130 2.211573 5 F s 184 2.035941 7 C s Vector 219 Occ=0.000000D+00 E= 1.466314D+00 MO Center= 5.2D-02, -1.5D-02, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.583273 4 C s 188 -9.032172 7 C s 39 -5.926457 2 C s 97 4.952420 4 C s 189 3.825208 7 C px 43 -3.536769 2 C s 126 3.389172 5 F s 130 -3.338432 5 F s 271 -2.987402 10 C s 274 -2.916031 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482206D+00 MO Center= -3.8D-01, 3.5D-01, 3.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.287017 10 C s 362 -7.419700 13 C s 101 7.308276 4 C s 184 -6.743345 7 C s 130 -4.316702 5 F s 358 4.294270 13 C s 97 3.789508 4 C s 333 -3.614031 12 F s 159 -3.450845 6 F s 329 3.200866 12 F s Vector 221 Occ=0.000000D+00 E= 1.486664D+00 MO Center= 2.6D-02, -2.1D-01, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.350389 4 C s 358 4.262831 13 C s 271 -4.210926 10 C s 362 -3.371446 13 C s 246 -3.211642 9 F s 387 -3.075215 14 F s 188 2.874999 7 C s 274 -2.769790 10 C pz 189 2.615537 7 C px 191 2.618769 7 C pz Vector 222 Occ=0.000000D+00 E= 1.496704D+00 MO Center= -4.8D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.573266 10 C s 43 -6.974732 2 C s 39 -4.726325 2 C s 97 -4.420636 4 C s 362 -4.055445 13 C s 271 3.625331 10 C s 68 -3.166163 3 F s 72 3.076101 3 F s 188 3.030052 7 C s 467 2.743276 17 H s Vector 223 Occ=0.000000D+00 E= 1.501391D+00 MO Center= 7.9D-02, 2.2D-02, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.812802 10 C s 101 -14.289018 4 C s 362 -10.757182 13 C s 39 8.151052 2 C s 43 5.999612 2 C s 304 -5.109011 11 F s 185 4.999560 7 C px 276 -4.498812 10 C px 333 -4.032377 12 F s 97 3.654910 4 C s Vector 224 Occ=0.000000D+00 E= 1.509886D+00 MO Center= 3.2D-01, -2.1D-01, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.802426 13 C s 275 -7.226466 10 C s 188 6.701584 7 C s 391 -4.176380 14 F s 420 -3.811282 15 F s 354 -3.697847 13 C s 359 3.548621 13 C px 184 3.437442 7 C s 39 3.327651 2 C s 372 -3.101964 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516503D+00 MO Center= -7.0D-01, -2.0D-01, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.894286 4 C s 43 -10.829765 2 C s 358 7.951726 13 C s 39 6.233553 2 C s 362 -4.610401 13 C s 130 -4.188464 5 F s 217 -3.989240 8 F s 72 -3.209731 3 F s 103 3.062757 4 C py 449 -3.043669 16 F s Vector 226 Occ=0.000000D+00 E= 1.539390D+00 MO Center= 1.9D-01, -1.2D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.385664 10 C s 101 -9.990984 4 C s 362 -7.223499 13 C s 271 6.893635 10 C s 97 -4.936405 4 C s 189 -3.855859 7 C px 358 3.662352 13 C s 188 -3.580103 7 C s 391 -3.542363 14 F s 185 -3.199037 7 C px Vector 227 Occ=0.000000D+00 E= 1.542399D+00 MO Center= -1.5D-01, 2.9D-01, -6.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.828764 4 C s 275 18.115443 10 C s 188 -15.925958 7 C s 43 -14.773940 2 C s 362 -10.129903 13 C s 97 -6.890714 4 C s 184 6.821979 7 C s 358 -6.324709 13 C s 333 -5.746909 12 F s 130 -5.423725 5 F s Vector 228 Occ=0.000000D+00 E= 1.545649D+00 MO Center= -3.3D-01, 1.3D-01, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.938429 10 C s 188 -10.948669 7 C s 358 9.096586 13 C s 271 -8.459575 10 C s 39 -6.849041 2 C s 184 5.905669 7 C s 362 -5.555049 13 C s 97 4.650022 4 C s 101 3.502341 4 C s 273 3.092356 10 C py Vector 229 Occ=0.000000D+00 E= 1.557743D+00 MO Center= 4.0D-01, -4.9D-02, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.774240 7 C s 362 -5.939672 13 C s 271 -4.722215 10 C s 184 -4.458764 7 C s 275 4.295132 10 C s 43 -3.925300 2 C s 97 -3.553325 4 C s 217 -2.592895 8 F s 290 2.465218 10 C dzz 40 2.234404 2 C px Vector 230 Occ=0.000000D+00 E= 1.582116D+00 MO Center= -6.1D-01, 3.3D-01, -4.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.551900 2 C s 101 -14.416188 4 C s 43 11.132371 2 C s 358 -5.190352 13 C s 97 4.299354 4 C s 35 -4.276018 2 C s 275 3.950682 10 C s 246 3.822518 9 F s 58 -3.510820 2 C dzz 449 3.269102 16 F s Vector 231 Occ=0.000000D+00 E= 1.582523D+00 MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.156687 4 C s 358 -10.045706 13 C s 43 -7.806182 2 C s 271 -6.665640 10 C s 97 5.644321 4 C s 275 -4.769578 10 C s 188 -4.260110 7 C s 184 3.937978 7 C s 333 3.679437 12 F s 354 3.342414 13 C s Vector 232 Occ=0.000000D+00 E= 1.590662D+00 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.340419 7 C s 101 -10.722217 4 C s 362 -9.800295 13 C s 275 8.226671 10 C s 217 -6.199887 8 F s 184 6.165854 7 C s 246 -5.600933 9 F s 333 -5.553910 12 F s 271 5.312442 10 C s 358 4.511762 13 C s Vector 233 Occ=0.000000D+00 E= 1.608937D+00 MO Center= 2.7D-02, -1.7D-01, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.710953 10 C s 97 -9.580016 4 C s 43 -5.590481 2 C s 184 -5.191676 7 C s 358 5.103402 13 C s 275 -4.054509 10 C s 188 3.825442 7 C s 333 -3.793506 12 F s 362 3.394340 13 C s 101 3.352725 4 C s Vector 234 Occ=0.000000D+00 E= 1.616423D+00 MO Center= -2.5D-01, 8.4D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.581971 4 C s 271 -13.488495 10 C s 275 -11.547787 10 C s 358 -10.359186 13 C s 101 9.043157 4 C s 43 -4.555464 2 C s 188 4.425244 7 C s 333 4.410109 12 F s 93 -4.081679 4 C s 130 -4.074274 5 F s Vector 235 Occ=0.000000D+00 E= 1.623596D+00 MO Center= 9.6D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.859188 7 C s 101 10.343881 4 C s 39 -8.292423 2 C s 180 -7.650907 7 C s 43 -7.380282 2 C s 198 -6.006331 7 C dxx 246 -5.953978 9 F s 358 -5.837757 13 C s 275 5.647233 10 C s 97 -5.497654 4 C s Vector 236 Occ=0.000000D+00 E= 1.646213D+00 MO Center= 4.7D-01, 9.2D-02, 7.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.443742 13 C s 271 -11.838794 10 C s 97 11.508383 4 C s 101 8.577225 4 C s 43 -6.620830 2 C s 39 5.823170 2 C s 275 -5.851408 10 C s 354 -4.842376 13 C s 362 4.475720 13 C s 375 -3.957013 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664176D+00 MO Center= 4.7D-01, 7.7D-02, 3.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.082815 7 C s 188 13.650476 7 C s 101 -10.635780 4 C s 358 -7.285011 13 C s 275 -6.707090 10 C s 97 -6.076701 4 C s 180 -4.815265 7 C s 43 4.788376 2 C s 39 -3.989987 2 C s 203 -3.979592 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.666288D+00 MO Center= -2.4D-02, -3.2D-01, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.188771 7 C s 275 -9.809240 10 C s 358 -9.235228 13 C s 188 7.620497 7 C s 39 -7.070459 2 C s 271 -6.769730 10 C s 97 -6.335205 4 C s 362 5.248967 13 C s 180 -4.371037 7 C s 201 -4.039945 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694683D+00 MO Center= 1.1D-02, -1.4D-01, 8.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.638814 10 C s 97 20.859199 4 C s 358 -19.860207 13 C s 39 -10.413974 2 C s 101 9.178376 4 C s 275 6.669210 10 C s 267 -6.562162 10 C s 159 -5.425361 6 F s 43 -5.302086 2 C s 93 -5.120051 4 C s Vector 240 Occ=0.000000D+00 E= 1.709760D+00 MO Center= -1.9D-01, 2.9D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.429077 2 C s 97 -11.753557 4 C s 358 -11.244620 13 C s 43 5.725426 2 C s 184 -5.505588 7 C s 35 -4.851975 2 C s 271 4.850974 10 C s 272 -4.837153 10 C px 40 4.747170 2 C px 186 -4.676486 7 C py Vector 241 Occ=0.000000D+00 E= 1.750238D+00 MO Center= -1.7D-01, 4.3D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.633462 4 C s 39 19.178802 2 C s 271 13.434530 10 C s 101 8.968883 4 C s 358 -8.135082 13 C s 275 -7.726392 10 C s 35 -6.073533 2 C s 93 5.128449 4 C s 53 -4.577532 2 C dxx 329 -3.744875 12 F s Vector 242 Occ=0.000000D+00 E= 1.772155D+00 MO Center= 6.4D-02, -2.0D-01, -5.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.769939 7 C s 271 -14.562761 10 C s 358 11.516473 13 C s 188 -10.449503 7 C s 97 -10.265503 4 C s 180 -5.565367 7 C s 275 5.535367 10 C s 198 -3.940543 7 C dxx 267 3.848280 10 C s 203 -3.675656 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793993D+00 MO Center= -1.6D-01, -4.6D-03, -2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.564859 10 C s 242 3.321679 9 F s 275 3.085574 10 C s 304 -2.951322 11 F s 126 -2.881221 5 F s 100 2.785666 4 C pz 213 -2.750605 8 F s 387 -2.756551 14 F s 184 -2.569662 7 C s 186 -2.352154 7 C py Vector 244 Occ=0.000000D+00 E= 1.830571D+00 MO Center= -2.8D-01, 3.2D-01, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.377550 2 C s 271 7.064539 10 C s 97 5.622720 4 C s 184 4.340128 7 C s 445 -3.138253 16 F s 242 -3.017283 9 F s 10 -2.678484 1 F s 187 -2.660907 7 C pz 126 -2.425679 5 F s 213 -2.248551 8 F s Vector 245 Occ=0.000000D+00 E= 1.958219D+00 MO Center= 1.3D-02, -1.7D-01, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.938244 7 C s 275 -4.675096 10 C s 97 -3.996438 4 C s 39 3.001753 2 C s 101 -2.920283 4 C s 358 -2.311999 13 C s 449 1.437461 16 F s 271 1.106053 10 C s 276 1.067745 10 C px 191 0.955063 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975360D+00 MO Center= 6.1D-01, -5.3D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.565325 4 C s 39 -4.188790 2 C s 184 -3.226858 7 C s 275 2.289004 10 C s 362 -1.861046 13 C s 271 1.817905 10 C s 188 1.629604 7 C s 43 -1.342898 2 C s 185 1.306215 7 C px 93 -1.148852 4 C s Vector 247 Occ=0.000000D+00 E= 1.991530D+00 MO Center= 2.8D-01, 1.0D-02, -3.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.941178 2 C s 97 -3.269556 4 C s 188 -2.115510 7 C s 43 1.966803 2 C s 358 1.818471 13 C s 189 1.451068 7 C px 40 1.383224 2 C px 35 -1.209072 2 C s 246 1.142899 9 F s 14 -1.047212 1 F s Vector 248 Occ=0.000000D+00 E= 2.002124D+00 MO Center= 1.9D-02, 4.7D-02, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.310406 2 C s 188 -2.763932 7 C s 184 -2.268311 7 C s 271 2.035750 10 C s 358 -2.010683 13 C s 97 -1.757756 4 C s 14 -1.605521 1 F s 100 1.499529 4 C pz 273 -1.481075 10 C py 101 1.442024 4 C s Vector 249 Occ=0.000000D+00 E= 2.010076D+00 MO Center= 3.3D-02, -7.3D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.101048 10 C s 101 3.617842 4 C s 188 -3.476726 7 C s 97 -2.648368 4 C s 43 -2.018346 2 C s 39 1.525037 2 C s 126 1.416723 5 F s 100 -1.163773 4 C pz 362 -1.082406 13 C s 445 1.053037 16 F s Vector 250 Occ=0.000000D+00 E= 2.029025D+00 MO Center= -4.1D-01, -8.3D-02, -6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.649793 4 C s 39 -4.134149 2 C s 187 -2.299690 7 C pz 188 -2.226403 7 C s 272 -1.379480 10 C px 274 -1.372822 10 C pz 93 -1.341288 4 C s 101 1.334126 4 C s 184 -1.301903 7 C s 275 -1.194285 10 C s Vector 251 Occ=0.000000D+00 E= 2.037218D+00 MO Center= 5.9D-01, -1.1D-01, 9.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.402799 4 C s 39 -2.897479 2 C s 184 -2.791133 7 C s 188 -2.550664 7 C s 358 -2.488160 13 C s 43 -2.457489 2 C s 97 2.375630 4 C s 360 1.717134 13 C py 391 1.521763 14 F s 449 -1.528245 16 F s Vector 252 Occ=0.000000D+00 E= 2.043937D+00 MO Center= 8.1D-01, -2.4D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.788004 2 C s 184 -2.364348 7 C s 275 -2.128677 10 C s 362 2.117503 13 C s 272 2.047277 10 C px 300 -1.963050 11 F s 329 -1.914804 12 F s 97 1.710493 4 C s 359 -1.675291 13 C px 358 1.653995 13 C s Vector 253 Occ=0.000000D+00 E= 2.053893D+00 MO Center= 6.2D-03, 6.2D-02, -2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.899942 7 C s 362 -4.245917 13 C s 275 3.118347 10 C s 43 -2.930810 2 C s 39 2.635023 2 C s 184 2.177437 7 C s 333 -1.817507 12 F s 358 1.821073 13 C s 271 1.718977 10 C s 217 -1.657506 8 F s Vector 254 Occ=0.000000D+00 E= 2.064590D+00 MO Center= 9.9D-02, -2.2D-01, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.492606 10 C s 97 4.205361 4 C s 101 3.319806 4 C s 271 -2.957802 10 C s 188 2.289408 7 C s 358 1.874837 13 C s 43 -1.769628 2 C s 39 -1.654902 2 C s 191 1.429729 7 C pz 93 -1.286062 4 C s Vector 255 Occ=0.000000D+00 E= 2.073329D+00 MO Center= -3.0D-01, -3.3D-01, -5.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.600080 13 C s 101 4.103017 4 C s 362 -3.843956 13 C s 39 3.318539 2 C s 97 -2.843068 4 C s 274 -2.568088 10 C pz 184 -2.405299 7 C s 271 -1.547738 10 C s 275 1.514912 10 C s 189 1.466793 7 C px Vector 256 Occ=0.000000D+00 E= 2.086378D+00 MO Center= 1.3D-01, 4.9D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.411150 7 C s 43 4.156444 2 C s 184 -2.863510 7 C s 97 -2.754832 4 C s 101 -2.656638 4 C s 14 -2.428992 1 F s 271 2.430742 10 C s 358 -1.966063 13 C s 39 1.766351 2 C s 217 1.559269 8 F s Vector 257 Occ=0.000000D+00 E= 2.090560D+00 MO Center= 4.4D-01, -4.1D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.754853 2 C s 188 -5.275082 7 C s 358 4.357876 13 C s 184 -3.875228 7 C s 101 3.365635 4 C s 97 2.515192 4 C s 35 -1.829262 2 C s 362 1.506644 13 C s 354 -1.370469 13 C s 53 -1.356226 2 C dxx Vector 258 Occ=0.000000D+00 E= 2.101231D+00 MO Center= 2.7D-01, 1.3D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.641550 10 C s 97 4.055045 4 C s 358 2.384111 13 C s 101 -2.121702 4 C s 189 -2.029598 7 C px 271 -2.022334 10 C s 213 -1.849195 8 F s 362 -1.825765 13 C s 185 1.625810 7 C px 304 -1.481024 11 F s Vector 259 Occ=0.000000D+00 E= 2.112856D+00 MO Center= -4.2D-01, -9.9D-02, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.075870 7 C s 101 -6.870510 4 C s 271 -5.888312 10 C s 184 -3.915069 7 C s 39 3.763794 2 C s 275 -3.263442 10 C s 99 -2.280635 4 C py 98 1.909437 4 C px 102 -1.887949 4 C px 213 1.580712 8 F s Vector 260 Occ=0.000000D+00 E= 2.116203D+00 MO Center= 1.0D-01, -1.7D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.434179 4 C s 39 4.403574 2 C s 184 -3.366953 7 C s 271 -2.947128 10 C s 188 -2.754652 7 C s 101 1.991072 4 C s 130 -1.726835 5 F s 35 -1.588460 2 C s 185 1.308899 7 C px 53 -1.163181 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135478D+00 MO Center= -6.0D-01, 6.7D-03, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.547116 4 C s 275 3.710746 10 C s 184 -2.841656 7 C s 271 2.520698 10 C s 188 -2.005732 7 C s 93 -1.826381 4 C s 358 -1.578355 13 C s 100 1.515362 4 C pz 126 -1.475748 5 F s 300 -1.389748 11 F s Vector 262 Occ=0.000000D+00 E= 2.147343D+00 MO Center= 3.9D-01, 3.0D-01, 2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.564159 13 C s 184 -6.990615 7 C s 274 -2.691601 10 C pz 275 -2.677708 10 C s 362 2.555347 13 C s 354 -2.496968 13 C s 185 -2.355016 7 C px 39 -2.091768 2 C s 97 -2.061515 4 C s 217 1.883936 8 F s Vector 263 Occ=0.000000D+00 E= 2.181379D+00 MO Center= -6.2D-01, 3.3D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.923006 7 C s 271 -5.936136 10 C s 97 -3.702846 4 C s 358 3.647801 13 C s 188 3.316430 7 C s 246 -1.712183 9 F s 329 1.678268 12 F s 98 -1.560810 4 C px 361 -1.502132 13 C pz 274 -1.281598 10 C pz Vector 264 Occ=0.000000D+00 E= 2.202866D+00 MO Center= 3.7D-01, 4.3D-02, -3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.221932 10 C s 97 -5.262400 4 C s 39 5.099298 2 C s 333 -3.072271 12 F s 186 -2.999651 7 C py 267 -2.731837 10 C s 273 2.402317 10 C py 275 2.211967 10 C s 358 -2.067458 13 C s 329 -1.937763 12 F s Vector 265 Occ=0.000000D+00 E= 2.220887D+00 MO Center= -6.6D-01, 4.6D-01, -4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.253151 4 C s 39 -4.647812 2 C s 188 4.138394 7 C s 362 -3.134134 13 C s 43 -2.936780 2 C s 101 2.746299 4 C s 93 -2.115173 4 C s 130 -1.857311 5 F s 217 -1.859881 8 F s 35 1.756690 2 C s Vector 266 Occ=0.000000D+00 E= 2.236765D+00 MO Center= -2.9D-01, 5.8D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.925943 10 C s 184 -4.156200 7 C s 39 -3.491987 2 C s 101 2.334412 4 C s 275 2.257921 10 C s 304 -2.251114 11 F s 97 1.628836 4 C s 42 -1.593428 2 C pz 188 -1.593219 7 C s 267 -1.478686 10 C s Vector 267 Occ=0.000000D+00 E= 2.280530D+00 MO Center= 5.4D-02, -3.6D-01, 7.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.917176 7 C s 358 -7.279571 13 C s 101 4.564086 4 C s 97 -3.636733 4 C s 180 -3.247140 7 C s 213 -2.507209 8 F s 217 -2.307490 8 F s 186 -2.106037 7 C py 198 -2.090851 7 C dxx 203 -2.065650 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.291934D+00 MO Center= 1.2D-01, -2.8D-01, 3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.869509 10 C s 184 -9.385560 7 C s 275 -4.313521 10 C s 187 -3.516213 7 C pz 188 3.283618 7 C s 358 -3.070967 13 C s 267 -2.896714 10 C s 43 -2.802730 2 C s 272 -2.307357 10 C px 97 -2.262801 4 C s Vector 269 Occ=0.000000D+00 E= 2.318221D+00 MO Center= 2.4D-01, 6.7D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.292460 10 C s 275 4.517323 10 C s 184 4.034597 7 C s 358 3.373490 13 C s 242 -2.828149 9 F s 39 -2.566156 2 C s 362 -2.020216 13 C s 187 -1.999081 7 C pz 246 -1.923998 9 F s 333 -1.814649 12 F s Vector 270 Occ=0.000000D+00 E= 2.329107D+00 MO Center= -1.7D-01, 9.2D-03, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.597741 13 C s 184 4.356856 7 C s 39 -3.599207 2 C s 272 2.742200 10 C px 100 2.492240 4 C pz 304 -2.225525 11 F s 300 -1.694589 11 F s 159 1.681974 6 F s 273 -1.680703 10 C py 186 1.616001 7 C py Vector 271 Occ=0.000000D+00 E= 2.339023D+00 MO Center= 4.3D-02, 2.3D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.818241 4 C s 184 -12.312116 7 C s 188 7.338793 7 C s 275 -4.941957 10 C s 101 -4.100111 4 C s 93 -3.223747 4 C s 180 2.945587 7 C s 271 2.576503 10 C s 186 -2.075660 7 C py 39 1.982379 2 C s Vector 272 Occ=0.000000D+00 E= 2.388128D+00 MO Center= 1.3D-01, -4.1D-01, 5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.807420 10 C s 184 4.731177 7 C s 97 -3.363246 4 C s 101 -2.729335 4 C s 358 -2.596937 13 C s 100 -2.191266 4 C pz 267 -2.166158 10 C s 43 1.863853 2 C s 359 1.838378 13 C px 188 1.707420 7 C s Vector 273 Occ=0.000000D+00 E= 2.412232D+00 MO Center= 2.4D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.254296 7 C s 97 1.929407 4 C s 275 -1.694894 10 C s 101 -1.585206 4 C s 184 -0.995785 7 C s 329 -0.925168 12 F s 271 0.847149 10 C s 360 0.847581 13 C py 391 0.776508 14 F s 41 -0.764525 2 C py Vector 274 Occ=0.000000D+00 E= 2.426044D+00 MO Center= 6.7D-02, 1.9D-02, 4.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.303518 10 C s 358 -4.919387 13 C s 184 -3.862221 7 C s 361 1.996305 13 C pz 272 -1.969678 10 C px 186 -1.783192 7 C py 275 -1.642431 10 C s 329 -1.115460 12 F s 391 1.048181 14 F s 387 0.973264 14 F s Vector 275 Occ=0.000000D+00 E= 2.444643D+00 MO Center= -3.6D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.437584 4 C s 184 3.737924 7 C s 271 2.855233 10 C s 159 -1.828617 6 F s 275 1.647752 10 C s 43 -1.636019 2 C s 213 -1.491813 8 F s 100 -1.414067 4 C pz 155 -1.372764 6 F s 101 1.304039 4 C s Vector 276 Occ=0.000000D+00 E= 2.459789D+00 MO Center= -8.1D-01, 4.2D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.147806 10 C s 97 -2.639148 4 C s 188 2.237672 7 C s 184 -1.983145 7 C s 187 -1.899419 7 C pz 39 -1.636228 2 C s 185 -1.419597 7 C px 273 -1.398758 10 C py 267 -1.361123 10 C s 101 -1.133283 4 C s Vector 277 Occ=0.000000D+00 E= 2.501490D+00 MO Center= 8.5D-02, 2.5D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.130337 7 C s 39 -3.309941 2 C s 186 1.838249 7 C py 362 1.805300 13 C s 358 -1.519528 13 C s 274 1.437222 10 C pz 271 1.418513 10 C s 101 -1.195483 4 C s 272 1.193453 10 C px 189 -1.105187 7 C px Vector 278 Occ=0.000000D+00 E= 2.526295D+00 MO Center= -1.4D-03, -1.7D-01, 6.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.074119 10 C s 188 2.907890 7 C s 97 2.177189 4 C s 358 2.117088 13 C s 98 2.093533 4 C px 100 -2.013803 4 C pz 43 -1.941520 2 C s 362 -1.828916 13 C s 304 -1.737853 11 F s 39 -1.681677 2 C s Vector 279 Occ=0.000000D+00 E= 2.539768D+00 MO Center= -3.1D-01, 3.0D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.042801 7 C s 100 2.950302 4 C pz 273 -2.651167 10 C py 126 -2.404204 5 F s 42 2.357366 2 C pz 14 -2.092294 1 F s 358 -2.062351 13 C s 333 2.016127 12 F s 159 1.763731 6 F s 10 -1.648261 1 F s Vector 280 Occ=0.000000D+00 E= 2.555439D+00 MO Center= -4.3D-01, 4.2D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.479299 4 C s 184 5.557962 7 C s 358 -4.364207 13 C s 43 -3.973131 2 C s 275 3.753507 10 C s 362 -3.645787 13 C s 271 2.769321 10 C s 217 -2.531228 8 F s 97 2.095838 4 C s 159 -2.008565 6 F s Vector 281 Occ=0.000000D+00 E= 2.571957D+00 MO Center= -2.1D-01, 4.2D-01, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.140501 10 C s 97 2.457993 4 C s 362 -2.155817 13 C s 273 1.654459 10 C py 358 1.560826 13 C s 14 -1.527877 1 F s 42 1.464339 2 C pz 246 -1.328412 9 F s 187 -1.296482 7 C pz 43 -1.276534 2 C s Vector 282 Occ=0.000000D+00 E= 2.585543D+00 MO Center= 5.4D-01, -1.9D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.448122 7 C s 97 -5.551360 4 C s 271 3.927836 10 C s 360 3.325254 13 C py 387 2.834730 14 F s 272 -2.451857 10 C px 329 -2.450871 12 F s 391 2.377776 14 F s 362 2.212028 13 C s 180 -2.187028 7 C s Vector 283 Occ=0.000000D+00 E= 2.601035D+00 MO Center= 5.9D-01, -2.8D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.318638 13 C px 416 -3.429197 15 F s 39 3.327974 2 C s 445 2.581320 16 F s 420 -2.522670 15 F s 275 2.356927 10 C s 449 2.124699 16 F s 97 -1.870114 4 C s 186 -1.845386 7 C py 374 1.804787 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.631909D+00 MO Center= 5.1D-01, -2.5D-01, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.344082 7 C s 271 -4.933089 10 C s 188 3.301484 7 C s 275 -3.188127 10 C s 358 -3.039145 13 C s 187 2.909843 7 C pz 360 2.666640 13 C py 97 2.296545 4 C s 272 2.271312 10 C px 213 -2.147895 8 F s Vector 285 Occ=0.000000D+00 E= 2.649361D+00 MO Center= 6.3D-01, -1.3D-01, 2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.986921 7 C s 358 -3.408322 13 C s 300 2.926429 11 F s 273 2.759357 10 C py 97 -2.529491 4 C s 272 -2.539947 10 C px 100 -2.154221 4 C pz 329 -2.164329 12 F s 304 1.984557 11 F s 180 -1.847869 7 C s Vector 286 Occ=0.000000D+00 E= 2.652582D+00 MO Center= -2.3D-01, 4.5D-02, -5.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.950104 10 C s 184 -5.525733 7 C s 97 -4.570068 4 C s 39 4.452741 2 C s 186 -2.930398 7 C py 100 -2.611968 4 C pz 358 -2.502287 13 C s 267 -2.472342 10 C s 246 2.169595 9 F s 242 2.130282 9 F s Vector 287 Occ=0.000000D+00 E= 2.671265D+00 MO Center= 5.2D-02, -1.8D-01, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.764779 4 C s 271 -3.911120 10 C s 275 -2.393256 10 C s 126 2.163138 5 F s 100 -2.028960 4 C pz 93 -1.954516 4 C s 155 -1.559748 6 F s 101 1.466764 4 C s 416 -1.376468 15 F s 159 -1.361735 6 F s Vector 288 Occ=0.000000D+00 E= 2.683609D+00 MO Center= -1.6D-01, 4.5D-02, -2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.496104 7 C py 213 2.803417 8 F s 271 -2.797522 10 C s 184 2.664477 7 C s 39 -2.533452 2 C s 100 1.999029 4 C pz 35 1.882510 2 C s 201 -1.849876 7 C dyy 155 1.833234 6 F s 242 -1.841822 9 F s Vector 289 Occ=0.000000D+00 E= 2.699121D+00 MO Center= -5.0D-01, -1.4D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.772623 6 F s 100 2.234029 4 C pz 186 -2.135942 7 C py 93 -2.117063 4 C s 116 -1.896443 4 C dzz 97 1.849419 4 C s 98 1.658961 4 C px 272 1.619929 10 C px 99 1.539180 4 C py 184 -1.428208 7 C s Vector 290 Occ=0.000000D+00 E= 2.722302D+00 MO Center= 4.1D-01, -2.5D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.230783 7 C s 97 -5.408695 4 C s 188 -3.588059 7 C s 362 2.805247 13 C s 358 -2.302461 13 C s 180 -2.206200 7 C s 187 2.158616 7 C pz 361 2.088143 13 C pz 201 -1.783176 7 C dyy 300 -1.684287 11 F s Vector 291 Occ=0.000000D+00 E= 2.736526D+00 MO Center= 2.0D-01, 1.4D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.844476 10 C s 184 -4.848605 7 C s 358 -2.867181 13 C s 273 -2.414628 10 C py 187 -2.322803 7 C pz 126 2.242841 5 F s 288 -2.153929 10 C dyy 267 -2.111877 10 C s 329 1.901146 12 F s 242 -1.783032 9 F s Vector 292 Occ=0.000000D+00 E= 2.789697D+00 MO Center= -5.3D-01, 3.5D-01, -7.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.300319 4 C s 39 -5.461239 2 C s 101 -4.648738 4 C s 184 -4.493430 7 C s 185 2.600793 7 C px 466 2.301128 17 H s 99 2.240465 4 C py 43 2.147041 2 C s 41 1.801148 2 C py 271 1.768787 10 C s Vector 293 Occ=0.000000D+00 E= 2.814843D+00 MO Center= -5.9D-01, 4.9D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.192503 10 C s 358 -5.678489 13 C s 101 5.534064 4 C s 39 5.039169 2 C s 275 -5.018290 10 C s 267 -2.742869 10 C s 466 -2.742944 17 H s 272 -2.454626 10 C px 97 -2.429576 4 C s 362 2.345494 13 C s Vector 294 Occ=0.000000D+00 E= 2.827014D+00 MO Center= -8.1D-01, 2.4D-01, -7.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.023728 10 C s 39 3.720885 2 C s 101 3.600834 4 C s 466 -2.636591 17 H s 43 -2.049008 2 C s 57 1.898165 2 C dyz 97 -1.774825 4 C s 99 -1.673691 4 C py 187 -1.644055 7 C pz 242 -1.603683 9 F s Vector 295 Occ=0.000000D+00 E= 2.913935D+00 MO Center= -1.5D-01, -8.1D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.935276 10 C s 271 -5.365584 10 C s 358 4.089666 13 C s 362 -2.958811 13 C s 97 2.864753 4 C s 466 -2.633385 17 H s 185 2.501443 7 C px 354 -2.339863 13 C s 184 2.273195 7 C s 101 -2.239357 4 C s Vector 296 Occ=0.000000D+00 E= 2.938531D+00 MO Center= 2.8D-01, 1.2D-01, -4.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.871697 9 F s 286 2.588739 10 C dxy 186 -2.124167 7 C py 43 2.068637 2 C s 185 -1.997958 7 C px 466 -1.859612 17 H s 203 -1.733944 7 C dzz 275 -1.672689 10 C s 187 1.554350 7 C pz 373 -1.535855 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982020D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.429864 4 C s 275 -3.556331 10 C s 101 3.122171 4 C s 466 -2.637813 17 H s 40 -2.552033 2 C px 43 -2.526621 2 C s 39 -1.985745 2 C s 362 1.967272 13 C s 358 -1.643114 13 C s 116 -1.535351 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000072D+00 MO Center= -6.7D-01, -5.0D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.037203 4 C s 39 -3.670160 2 C s 184 -3.450149 7 C s 99 2.670716 4 C py 112 -2.548193 4 C dxy 213 -2.070635 8 F s 199 -2.040286 7 C dxy 186 -1.922095 7 C py 273 -1.655663 10 C py 333 1.628104 12 F s Vector 299 Occ=0.000000D+00 E= 3.048232D+00 MO Center= -1.7D-02, -2.3D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.076871 7 C s 271 -3.174291 10 C s 113 2.294463 4 C dxz 186 2.301452 7 C py 187 2.214167 7 C pz 272 2.044643 10 C px 200 1.991777 7 C dxz 100 -1.864344 4 C pz 180 -1.775006 7 C s 466 -1.655664 17 H s Vector 300 Occ=0.000000D+00 E= 3.117230D+00 MO Center= 4.8D-03, 3.3D-02, -1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.904370 7 C s 43 2.740458 2 C s 184 2.434873 7 C s 97 -2.289166 4 C s 274 1.937909 10 C pz 213 1.829731 8 F s 358 -1.412211 13 C s 201 -1.385853 7 C dyy 98 -1.375643 4 C px 99 1.379714 4 C py Vector 301 Occ=0.000000D+00 E= 3.135566D+00 MO Center= 3.9D-01, -1.3D-01, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.817803 2 C s 184 2.378070 7 C s 287 -1.857472 10 C dxz 373 1.786352 13 C dxy 271 -1.738809 10 C s 272 1.658868 10 C px 188 -1.558338 7 C s 300 -1.561092 11 F s 376 1.504670 13 C dyz 374 -1.247507 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152090D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.802046 7 C s 271 1.916464 10 C s 329 1.841760 12 F s 273 -1.808297 10 C py 362 -1.771148 13 C s 184 -1.682987 7 C s 288 -1.616875 10 C dyy 376 1.575771 13 C dyz 289 1.499687 10 C dyz 275 -1.396909 10 C s Vector 303 Occ=0.000000D+00 E= 3.245927D+00 MO Center= -3.3D-02, -7.1D-02, -9.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.911971 10 C s 188 2.654772 7 C s 416 2.058920 15 F s 329 1.940677 12 F s 126 -1.866966 5 F s 155 -1.738688 6 F s 185 -1.738922 7 C px 445 1.724351 16 F s 358 -1.714122 13 C s 99 -1.676345 4 C py Vector 304 Occ=0.000000D+00 E= 3.306771D+00 MO Center= -5.0D-01, 7.0D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.910227 7 C s 39 2.204895 2 C s 242 -1.910990 9 F s 101 -1.650339 4 C s 275 -1.434952 10 C s 466 1.371188 17 H s 99 -1.256234 4 C py 246 -1.140106 9 F s 186 1.108561 7 C py 53 -1.050882 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.328787D+00 MO Center= -3.9D-02, -5.3D-02, -3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.398033 7 C s 300 1.045199 11 F s 155 1.035866 6 F s 100 1.005213 4 C pz 272 -0.964241 10 C px 35 -0.949008 2 C s 466 0.869833 17 H s 101 -0.852061 4 C s 184 -0.754759 7 C s 112 -0.746869 4 C dxy Vector 306 Occ=0.000000D+00 E= 3.348947D+00 MO Center= -1.0D+00, 5.3D-01, -7.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.740502 2 C dyz 68 1.449002 3 F s 38 1.441294 2 C pz 100 1.295683 4 C pz 55 1.258983 2 C dxz 42 1.210406 2 C pz 54 -1.053473 2 C dxy 126 -0.877762 5 F s 155 0.864345 6 F s 10 -0.800655 1 F s Vector 307 Occ=0.000000D+00 E= 3.365545D+00 MO Center= -2.1D-01, 1.4D-01, -8.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.544677 7 C s 101 -2.262247 4 C s 39 2.047692 2 C s 57 -1.634688 2 C dyz 10 1.437550 1 F s 300 -1.424548 11 F s 100 -1.344645 4 C pz 387 -1.285039 14 F s 98 1.271510 4 C px 185 1.274995 7 C px Vector 308 Occ=0.000000D+00 E= 3.384071D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.902286 4 C s 275 -2.245708 10 C s 188 -2.082252 7 C s 272 -2.057099 10 C px 39 -1.910806 2 C s 300 1.885417 11 F s 271 1.567925 10 C s 466 -1.518689 17 H s 445 1.225051 16 F s 41 1.154980 2 C py Vector 309 Occ=0.000000D+00 E= 3.398898D+00 MO Center= 2.6D-02, -5.5D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.991614 15 F s 275 1.834844 10 C s 39 -1.570802 2 C s 188 -1.533018 7 C s 374 -1.503870 13 C dxz 271 -1.485329 10 C s 360 -1.472410 13 C py 186 1.241393 7 C py 359 -1.208681 13 C px 361 -1.115113 13 C pz Vector 310 Occ=0.000000D+00 E= 3.430663D+00 MO Center= 1.1D-01, -5.7D-02, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.145843 4 C s 358 2.581647 13 C s 184 -1.980602 7 C s 466 -1.935125 17 H s 39 -1.637837 2 C s 242 -1.632845 9 F s 387 -1.577933 14 F s 360 -1.480155 13 C py 187 -1.458174 7 C pz 35 1.362513 2 C s Vector 311 Occ=0.000000D+00 E= 3.457520D+00 MO Center= -3.7D-02, -1.1D-02, 4.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.414504 4 C s 126 -1.873205 5 F s 300 -1.576426 11 F s 39 -1.524466 2 C s 213 -1.452497 8 F s 274 -1.453041 10 C pz 329 -1.446392 12 F s 416 -1.416213 15 F s 98 -1.314585 4 C px 374 1.283814 13 C dxz Vector 312 Occ=0.000000D+00 E= 3.460185D+00 MO Center= -1.2D+00, 6.3D-01, -6.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.876624 7 C s 466 -2.444447 17 H s 43 -1.881130 2 C s 97 1.816745 4 C s 98 1.639537 4 C px 41 -1.581149 2 C py 40 -1.536247 2 C px 14 1.276924 1 F s 53 1.208163 2 C dxx 56 1.175994 2 C dyy Vector 313 Occ=0.000000D+00 E= 3.464946D+00 MO Center= -7.1D-01, 4.7D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.733849 13 C s 55 1.917227 2 C dxz 155 -1.600770 6 F s 100 -1.557407 4 C pz 445 -1.449013 16 F s 242 -1.410098 9 F s 42 1.348444 2 C pz 202 -1.306797 7 C dyz 466 -1.242193 17 H s 376 1.141811 13 C dyz Vector 314 Occ=0.000000D+00 E= 3.483152D+00 MO Center= -1.4D-01, 9.2D-02, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.251841 10 C s 373 2.317341 13 C dxy 101 -2.133179 4 C s 155 2.059993 6 F s 445 1.891218 16 F s 115 -1.575193 4 C dyz 358 -1.534496 13 C s 41 -1.513836 2 C py 359 1.456487 13 C px 362 -1.393069 13 C s Vector 315 Occ=0.000000D+00 E= 3.517509D+00 MO Center= 1.5D-01, -3.3D-02, 7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.157640 7 C s 101 -4.356244 4 C s 376 -2.541640 13 C dyz 273 -1.804430 10 C py 300 -1.682363 11 F s 358 1.653863 13 C s 272 1.538221 10 C px 387 -1.432358 14 F s 374 1.417971 13 C dxz 391 -1.367211 14 F s Vector 316 Occ=0.000000D+00 E= 3.528692D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.147740 10 C s 374 -2.421551 13 C dxz 362 -2.267885 13 C s 376 -1.909674 13 C dyz 271 1.641322 10 C s 361 -1.599144 13 C pz 267 -1.426917 10 C s 290 -1.383869 10 C dzz 360 1.332101 13 C py 373 1.335128 13 C dxy Vector 317 Occ=0.000000D+00 E= 3.558633D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.543541 7 C s 358 4.506594 13 C s 361 -4.434207 13 C pz 275 -4.319702 10 C s 274 -3.527869 10 C pz 271 -2.545832 10 C s 272 1.948181 10 C px 377 1.881203 13 C dzz 101 -1.724617 4 C s 287 1.701417 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573087D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.692783 4 C s 188 -5.275280 7 C s 99 3.523975 4 C py 54 3.027422 2 C dxy 39 -2.565872 2 C s 41 2.524604 2 C py 275 2.011786 10 C s 43 -1.781021 2 C s 187 -1.457500 7 C pz 114 1.372569 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.618962D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.445698 10 C s 185 3.177338 7 C px 187 2.807644 7 C pz 98 2.704093 4 C px 272 2.213357 10 C px 100 1.892019 4 C pz 111 1.797331 4 C dxx 97 1.722419 4 C s 200 1.688215 7 C dxz 274 1.569150 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630333D+00 MO Center= 1.9D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.678598 2 C s 188 2.567759 7 C s 185 1.976516 7 C px 43 -1.859053 2 C s 272 1.738804 10 C px 273 -1.641003 10 C py 329 1.541627 12 F s 200 -1.500939 7 C dxz 98 1.484406 4 C px 112 -1.443787 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655831D+00 MO Center= -3.1D-02, -6.4D-02, -2.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.225794 4 C s 43 -3.542521 2 C s 184 -3.342636 7 C s 98 2.725724 4 C px 274 -2.577064 10 C pz 188 -2.501636 7 C s 112 2.437372 4 C dxy 287 2.276593 10 C dxz 186 -2.102772 7 C py 187 -2.056236 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670829D+00 MO Center= -6.3D-01, 4.2D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.107294 4 C s 39 3.893438 2 C s 184 -3.667852 7 C s 40 3.030787 2 C px 43 -2.579433 2 C s 68 -2.267842 3 F s 329 2.139926 12 F s 466 2.128647 17 H s 36 1.941026 2 C px 99 -1.912102 4 C py Vector 323 Occ=0.000000D+00 E= 3.680968D+00 MO Center= -2.3D-01, 4.2D-02, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.444550 7 C s 101 -2.871972 4 C s 274 2.208776 10 C pz 187 2.140853 7 C pz 115 -2.085814 4 C dyz 287 -2.048439 10 C dxz 126 -2.022613 5 F s 466 1.703461 17 H s 98 -1.566134 4 C px 10 -1.486147 1 F s Vector 324 Occ=0.000000D+00 E= 3.696399D+00 MO Center= 5.8D-02, -7.5D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.621664 10 C dyz 97 2.510509 4 C s 271 -2.297830 10 C s 185 1.925947 7 C px 115 -1.668821 4 C dyz 98 1.630389 4 C px 113 1.615144 4 C dxz 287 -1.467221 10 C dxz 199 1.421871 7 C dxy 43 -1.408447 2 C s Vector 325 Occ=0.000000D+00 E= 3.703459D+00 MO Center= -1.8D-01, -1.4D-02, -2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.897393 4 C s 275 -5.716189 10 C s 112 2.448039 4 C dxy 43 -2.232946 2 C s 186 -2.193652 7 C py 362 2.065298 13 C s 289 -1.840153 10 C dyz 286 -1.764564 10 C dxy 115 1.678651 4 C dyz 185 -1.517300 7 C px Vector 326 Occ=0.000000D+00 E= 3.718843D+00 MO Center= -2.8D-01, -9.8D-02, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.267919 7 C s 113 -3.563095 4 C dxz 184 2.762293 7 C s 202 2.195864 7 C dyz 200 -2.038462 7 C dxz 275 -1.909678 10 C s 289 1.597604 10 C dyz 187 1.489770 7 C pz 199 1.398070 7 C dxy 43 -1.254007 2 C s Vector 327 Occ=0.000000D+00 E= 3.792978D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.915033 7 C s 275 -5.709560 10 C s 199 -2.836092 7 C dxy 198 -2.670550 7 C dxx 112 -2.262719 4 C dxy 290 2.228479 10 C dzz 289 2.188992 10 C dyz 300 -2.096642 11 F s 329 1.857589 12 F s 200 -1.776035 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822466D+00 MO Center= -9.0D-02, -8.5D-02, -5.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.782189 8 F s 242 -3.734122 9 F s 186 2.781119 7 C py 200 -2.687023 7 C dxz 466 2.271904 17 H s 115 2.250216 4 C dyz 182 2.071721 7 C py 155 -2.044888 6 F s 188 2.036829 7 C s 201 -1.999460 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883090D+00 MO Center= -1.1D-01, -1.7D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.694092 2 C s 466 2.307692 17 H s 40 2.177879 2 C px 185 -2.041902 7 C px 242 2.001614 9 F s 358 -1.959923 13 C s 213 -1.785640 8 F s 99 -1.755076 4 C py 126 1.757051 5 F s 274 1.743276 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949668D+00 MO Center= -6.6D-01, 3.0D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.240980 13 C s 275 -3.113975 10 C s 43 2.969480 2 C s 188 -2.942377 7 C s 466 2.556402 17 H s 155 2.539525 6 F s 416 2.454923 15 F s 445 -2.339086 16 F s 126 -2.277063 5 F s 359 -2.134173 13 C px Vector 331 Occ=0.000000D+00 E= 4.001705D+00 MO Center= -1.4D+00, 1.3D+00, -9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.287009 3 F s 10 -4.237047 1 F s 275 -3.483694 10 C s 14 2.500594 1 F s 72 -2.442971 3 F s 362 2.338334 13 C s 329 -1.940878 12 F s 155 -1.839517 6 F s 38 1.793578 2 C pz 271 1.763095 10 C s Vector 332 Occ=0.000000D+00 E= 4.036980D+00 MO Center= 1.7D-01, -6.0D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.472545 14 F s 445 -5.358403 16 F s 101 -4.562290 4 C s 275 -3.055846 10 C s 43 2.749154 2 C s 188 2.620868 7 C s 356 2.319141 13 C py 360 2.325507 13 C py 389 2.281783 14 F py 126 -1.974499 5 F s Vector 333 Occ=0.000000D+00 E= 4.048668D+00 MO Center= -1.5D+00, 7.6D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.461134 1 F s 416 3.436581 15 F s 42 -3.146770 2 C pz 271 -3.126433 10 C s 68 -1.999113 3 F s 101 2.007088 4 C s 188 -2.001654 7 C s 387 -1.853350 14 F s 72 -1.484759 3 F s 445 -1.486062 16 F s Vector 334 Occ=0.000000D+00 E= 4.052172D+00 MO Center= 1.8D-01, 2.6D-01, 1.1D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.252093 15 F s 445 -3.480689 16 F s 184 -2.752600 7 C s 68 2.436471 3 F s 300 2.308130 11 F s 358 -2.116050 13 C s 387 -1.902603 14 F s 42 1.645752 2 C pz 359 -1.624537 13 C px 433 -1.627007 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.099348D+00 MO Center= -5.8D-01, -1.9D-01, -6.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.992038 10 C s 155 4.818304 6 F s 126 -3.924398 5 F s 329 -3.662051 12 F s 213 3.462483 8 F s 97 -3.350980 4 C s 362 3.358382 13 C s 188 2.846198 7 C s 300 1.962909 11 F s 130 1.856827 5 F s Vector 336 Occ=0.000000D+00 E= 4.119027D+00 MO Center= -9.8D-02, 3.6D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.753397 4 C s 242 -4.941912 9 F s 188 -4.248575 7 C s 43 -4.144671 2 C s 10 -3.126697 1 F s 329 3.045103 12 F s 68 -3.022891 3 F s 416 3.019119 15 F s 97 -2.911734 4 C s 300 -2.657960 11 F s Vector 337 Occ=0.000000D+00 E= 4.127996D+00 MO Center= -1.5D+00, 4.8D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.979287 2 C s 184 3.499663 7 C s 155 -2.196111 6 F s 101 2.054906 4 C s 97 -1.864233 4 C s 199 -1.757343 7 C dxy 53 -1.623467 2 C dxx 35 -1.590271 2 C s 112 -1.468579 4 C dxy 40 1.391742 2 C px Vector 338 Occ=0.000000D+00 E= 4.141485D+00 MO Center= 6.4D-01, -1.1D-01, 7.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.043133 10 C s 188 4.996607 7 C s 300 -4.460149 11 F s 416 3.927831 15 F s 358 -3.640242 13 C s 445 3.120019 16 F s 213 3.086146 8 F s 362 3.016198 13 C s 39 -2.884894 2 C s 10 2.774140 1 F s Vector 339 Occ=0.000000D+00 E= 4.188291D+00 MO Center= 1.8D-01, -2.1D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.781215 11 F s 155 5.314869 6 F s 101 4.526036 4 C s 387 -3.659017 14 F s 68 2.945801 3 F s 275 -2.946104 10 C s 126 -2.820980 5 F s 329 2.636652 12 F s 100 2.408258 4 C pz 272 2.236745 10 C px Vector 340 Occ=0.000000D+00 E= 4.226696D+00 MO Center= 2.0D-01, -2.1D-01, 4.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.920631 9 F s 213 4.688223 8 F s 358 4.332860 13 C s 97 3.970451 4 C s 43 3.499040 2 C s 445 -3.506835 16 F s 10 3.014259 1 F s 387 -2.592505 14 F s 101 -2.559157 4 C s 39 -2.370486 2 C s Vector 341 Occ=0.000000D+00 E= 4.254371D+00 MO Center= 3.7D-01, 2.0D-01, 3.6D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.561795 10 C s 329 -4.061738 12 F s 68 -4.012910 3 F s 300 -3.803586 11 F s 101 -3.643820 4 C s 155 -3.564359 6 F s 10 -3.465451 1 F s 39 2.871182 2 C s 97 2.337499 4 C s 213 -2.291032 8 F s Vector 342 Occ=0.000000D+00 E= 4.276074D+00 MO Center= 2.9D-01, -1.6D-01, 6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.096321 7 C s 97 -3.526462 4 C s 445 3.288374 16 F s 275 -2.709103 10 C s 387 2.619311 14 F s 213 -2.574413 8 F s 362 2.540178 13 C s 10 1.895439 1 F s 358 -1.781712 13 C s 130 1.760452 5 F s Vector 343 Occ=0.000000D+00 E= 4.285740D+00 MO Center= -2.3D-02, -2.4D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.196308 4 C s 97 3.281273 4 C s 184 -2.996172 7 C s 329 2.994870 12 F s 126 -2.394849 5 F s 43 -2.115350 2 C s 271 -1.954732 10 C s 188 -1.676845 7 C s 10 -1.571040 1 F s 358 1.436230 13 C s Vector 344 Occ=0.000000D+00 E= 4.312604D+00 MO Center= -1.2D-01, -5.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.648945 4 C s 126 6.310824 5 F s 184 -5.292120 7 C s 43 -4.897955 2 C s 271 4.236666 10 C s 97 -4.122961 4 C s 213 4.115167 8 F s 329 -3.918348 12 F s 188 -3.686828 7 C s 155 3.233991 6 F s Vector 345 Occ=0.000000D+00 E= 4.322894D+00 MO Center= -1.1D-01, 7.2D-01, -5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.902181 10 C s 242 4.294292 9 F s 362 -4.249747 13 C s 329 4.134166 12 F s 184 -3.140656 7 C s 271 -3.006518 10 C s 300 2.699446 11 F s 126 -2.199972 5 F s 445 1.892541 16 F s 101 -1.853332 4 C s Vector 346 Occ=0.000000D+00 E= 4.328546D+00 MO Center= -8.1D-02, -1.8D-01, 4.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.256714 7 C s 184 -7.815799 7 C s 275 -6.314994 10 C s 242 4.938266 9 F s 101 -4.833474 4 C s 213 3.638872 8 F s 10 -3.258822 1 F s 445 -3.223588 16 F s 155 2.371252 6 F s 191 1.985200 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356534D+00 MO Center= 1.2D-01, -1.1D-01, -3.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.915299 4 C s 275 -13.044396 10 C s 362 8.830944 13 C s 43 -8.376411 2 C s 188 -3.699240 7 C s 103 3.123521 4 C py 300 -3.016351 11 F s 126 2.901052 5 F s 155 2.754916 6 F s 304 2.708863 11 F s Vector 348 Occ=0.000000D+00 E= 4.368841D+00 MO Center= 4.8D-01, -8.2D-01, -8.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.785802 7 C s 275 -12.775840 10 C s 101 -11.260856 4 C s 213 4.955606 8 F s 217 -3.278368 8 F s 242 3.119607 9 F s 191 2.991357 7 C pz 102 -2.622688 4 C px 271 -2.566514 10 C s 246 -2.492208 9 F s Vector 349 Occ=0.000000D+00 E= 4.381010D+00 MO Center= 3.3D-01, -1.2D-01, 2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.923446 7 C s 271 3.485414 10 C s 300 -3.406089 11 F s 275 -3.322270 10 C s 213 -3.115770 8 F s 242 2.911790 9 F s 97 -2.642877 4 C s 101 2.531742 4 C s 449 2.520530 16 F s 445 -2.488376 16 F s Vector 350 Occ=0.000000D+00 E= 4.405458D+00 MO Center= -7.3D-02, -7.1D-02, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.143017 10 C s 362 -4.404151 13 C s 242 -3.612798 9 F s 271 3.041577 10 C s 358 -3.037320 13 C s 43 -2.906703 2 C s 188 2.774639 7 C s 184 2.549784 7 C s 97 2.288914 4 C s 126 -2.212281 5 F s Vector 351 Occ=0.000000D+00 E= 4.418427D+00 MO Center= -5.6D-01, 2.8D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.037484 4 C s 275 -6.267839 10 C s 43 -6.098722 2 C s 97 3.582297 4 C s 188 2.792677 7 C s 329 -2.796891 12 F s 126 2.537052 5 F s 130 -2.489760 5 F s 39 -2.388257 2 C s 213 -2.167604 8 F s Vector 352 Occ=0.000000D+00 E= 4.429142D+00 MO Center= -5.8D-03, 2.6D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.669238 10 C s 362 -5.749840 13 C s 329 5.460605 12 F s 101 4.962979 4 C s 126 4.518291 5 F s 43 -4.371205 2 C s 333 -4.040681 12 F s 130 -3.440146 5 F s 184 -3.288827 7 C s 213 2.264802 8 F s Vector 353 Occ=0.000000D+00 E= 4.477470D+00 MO Center= -2.6D-01, 9.5D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.219183 2 C s 101 -2.228288 4 C s 271 -1.915837 10 C s 97 1.890155 4 C s 213 1.878108 8 F s 362 -1.750330 13 C s 184 -1.689983 7 C s 358 -1.689008 13 C s 181 -1.667139 7 C px 39 1.635794 2 C s Vector 354 Occ=0.000000D+00 E= 4.860472D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.704801 4 C s 43 -5.626797 2 C s 188 -2.493369 7 C s 184 1.542833 7 C s 36 -1.415759 2 C px 275 -1.416971 10 C s 103 1.365604 4 C py 467 1.347186 17 H s 469 -1.204782 17 H px 97 -1.019573 4 C s Vector 355 Occ=0.000000D+00 E= 6.302324D+00 MO Center= 1.2D+00, -7.9D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.051084 7 C s 101 -2.159523 4 C s 278 1.980868 10 C pz 362 -1.831999 13 C s 275 -1.279227 10 C s 43 1.257529 2 C s 190 0.944573 7 C py 384 0.887071 14 F px 271 0.868400 10 C s 380 -0.714827 14 F px Vector 356 Occ=0.000000D+00 E= 6.312765D+00 MO Center= 3.1D-01, -4.5D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.741646 10 C s 188 1.606882 7 C s 43 -1.310966 2 C s 103 0.847766 4 C py 213 0.763110 8 F s 189 -0.738074 7 C px 97 0.720030 4 C s 362 0.721422 13 C s 414 0.678206 15 F py 273 -0.641581 10 C py Vector 357 Occ=0.000000D+00 E= 6.323043D+00 MO Center= -4.3D-01, 1.1D+00, -9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.788607 2 C s 188 -2.723346 7 C s 39 1.990495 2 C s 97 -1.506838 4 C s 101 -1.285267 4 C s 362 0.886635 13 C s 14 -0.851099 1 F s 67 0.819715 3 F pz 191 -0.768148 7 C pz 103 -0.740684 4 C py Vector 358 Occ=0.000000D+00 E= 6.331410D+00 MO Center= -3.5D-01, 2.5D-01, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.860535 2 C s 184 -1.026571 7 C s 72 -0.782484 3 F s 188 -0.782917 7 C s 443 -0.714892 16 F py 43 0.665053 2 C s 41 0.651627 2 C py 35 -0.576958 2 C s 439 0.571319 16 F py 14 -0.525085 1 F s Vector 359 Occ=0.000000D+00 E= 6.334323D+00 MO Center= 5.7D-01, -1.3D-01, 1.7D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.868230 10 C s 362 -2.321005 13 C s 43 -1.869826 2 C s 97 -1.442032 4 C s 188 1.240445 7 C s 360 -1.152799 13 C py 189 -1.057418 7 C px 391 -0.986581 14 F s 449 0.916367 16 F s 414 -0.885222 15 F py Vector 360 Occ=0.000000D+00 E= 6.343095D+00 MO Center= -8.4D-03, 2.2D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.256315 7 C s 39 -2.388998 2 C s 275 -2.324127 10 C s 43 -1.967194 2 C s 101 -1.243811 4 C s 102 -1.236525 4 C px 278 1.070632 10 C pz 184 1.032788 7 C s 276 0.758907 10 C px 35 0.675593 2 C s Vector 361 Occ=0.000000D+00 E= 6.354735D+00 MO Center= 4.3D-01, 4.1D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.573453 10 C s 188 -3.095027 7 C s 362 -3.102214 13 C s 358 -2.529267 13 C s 101 2.401101 4 C s 184 1.450035 7 C s 43 -1.349073 2 C s 365 0.923240 13 C pz 391 0.904773 14 F s 449 0.887144 16 F s Vector 362 Occ=0.000000D+00 E= 6.366081D+00 MO Center= -5.6D-01, 4.4D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.109448 10 C s 101 -3.945528 4 C s 189 -3.061342 7 C px 278 -1.932388 10 C pz 191 -1.780120 7 C pz 102 -1.516411 4 C px 97 1.346436 4 C s 39 -1.220753 2 C s 188 -1.150978 7 C s 358 1.054458 13 C s Vector 363 Occ=0.000000D+00 E= 6.380147D+00 MO Center= 5.9D-02, 7.7D-02, 7.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.377724 4 C s 188 -3.717180 7 C s 102 1.523106 4 C px 189 1.184935 7 C px 358 1.175106 13 C s 43 -1.082300 2 C s 184 1.047833 7 C s 97 -0.808669 4 C s 39 0.735833 2 C s 7 0.723319 1 F px Vector 364 Occ=0.000000D+00 E= 6.399065D+00 MO Center= -1.5D-01, 1.7D-01, -3.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.487750 10 C s 101 -2.281803 4 C s 188 -1.702871 7 C s 362 -1.146780 13 C s 449 -1.070876 16 F s 191 -1.025306 7 C pz 359 -0.990694 13 C px 189 -0.918528 7 C px 271 -0.845375 10 C s 384 -0.752131 14 F px Vector 365 Occ=0.000000D+00 E= 6.400150D+00 MO Center= 5.2D-01, -2.3D-02, -1.9D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.966535 4 C s 188 -3.065399 7 C s 97 -2.040476 4 C s 362 -1.986922 13 C s 39 1.704147 2 C s 275 1.334360 10 C s 358 -1.169753 13 C s 43 -1.045838 2 C s 272 -0.853412 10 C px 304 0.791459 11 F s Vector 366 Occ=0.000000D+00 E= 6.404728D+00 MO Center= 1.9D-01, 2.6D-01, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.565021 7 C s 101 -2.288836 4 C s 275 -2.278935 10 C s 271 1.747390 10 C s 391 1.105409 14 F s 360 1.096672 13 C py 43 1.049090 2 C s 362 0.935807 13 C s 329 -0.792121 12 F s 189 -0.770393 7 C px Vector 367 Occ=0.000000D+00 E= 6.410535D+00 MO Center= -3.5D-02, -6.3D-02, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.190410 13 C s 271 -1.670946 10 C s 101 1.599999 4 C s 275 1.554193 10 C s 188 -1.415878 7 C s 43 -0.933712 2 C s 184 0.925966 7 C s 354 -0.911266 13 C s 420 -0.816185 15 F s 39 0.762443 2 C s Vector 368 Occ=0.000000D+00 E= 6.416324D+00 MO Center= 4.8D-02, -3.3D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.251183 4 C s 275 2.753649 10 C s 188 -2.531980 7 C s 43 -1.398602 2 C s 358 1.026876 13 C s 362 -1.029173 13 C s 184 -0.989524 7 C s 217 -0.917448 8 F s 187 -0.900393 7 C pz 449 -0.835595 16 F s Vector 369 Occ=0.000000D+00 E= 6.422427D+00 MO Center= -3.9D-01, -3.6D-01, -7.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.634175 4 C s 188 -2.326310 7 C s 102 1.437750 4 C px 362 -0.954525 13 C s 43 -0.925222 2 C s 189 0.928353 7 C px 130 -0.912165 5 F s 271 -0.915413 10 C s 152 -0.864109 6 F px 98 -0.742788 4 C px Vector 370 Occ=0.000000D+00 E= 6.435861D+00 MO Center= 2.3D-01, -1.6D-01, -2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.303982 7 C s 362 -1.898226 13 C s 101 1.703497 4 C s 43 -1.484229 2 C s 184 -1.475256 7 C s 333 -1.230215 12 F s 130 -1.170483 5 F s 100 1.136287 4 C pz 273 1.127859 10 C py 278 0.875676 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446788D+00 MO Center= 4.2D-01, -2.7D-01, -4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.493984 10 C s 188 3.373127 7 C s 101 -1.832676 4 C s 97 1.778425 4 C s 271 1.650468 10 C s 362 1.320870 13 C s 187 -1.248246 7 C pz 246 -1.015599 9 F s 217 -1.002118 8 F s 186 -0.973974 7 C py Vector 372 Occ=0.000000D+00 E= 6.456354D+00 MO Center= 5.8D-01, -3.0D-01, 7.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.059947 13 C s 362 1.463922 13 C s 275 1.427600 10 C s 43 -1.379556 2 C s 333 -1.346881 12 F s 354 -1.257684 13 C s 449 -1.218806 16 F s 246 -1.129582 9 F s 272 1.125675 10 C px 186 1.020374 7 C py Vector 373 Occ=0.000000D+00 E= 6.463116D+00 MO Center= -9.9D-02, 2.0D-01, -2.7D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.858346 4 C s 43 -2.754047 2 C s 275 -2.426880 10 C s 39 2.219353 2 C s 362 2.071885 13 C s 103 1.505951 4 C py 271 1.445809 10 C s 97 -1.384908 4 C s 99 -1.193992 4 C py 272 -1.132304 10 C px Vector 374 Occ=0.000000D+00 E= 6.505621D+00 MO Center= -6.8D-01, 3.1D-01, 7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.283976 4 C s 188 -5.080380 7 C s 275 3.992049 10 C s 184 2.760430 7 C s 362 -1.920808 13 C s 43 -1.531479 2 C s 445 1.356038 16 F s 272 1.107843 10 C px 155 -1.094486 6 F s 102 1.084075 4 C px Vector 375 Occ=0.000000D+00 E= 6.518077D+00 MO Center= -6.0D-01, -3.2D-01, -8.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.775176 7 C s 97 3.230508 4 C s 101 -3.207188 4 C s 275 -2.956228 10 C s 184 -2.518019 7 C s 271 2.482232 10 C s 39 -2.014425 2 C s 358 -1.191078 13 C s 130 -1.138580 5 F s 191 1.122989 7 C pz Vector 376 Occ=0.000000D+00 E= 6.528759D+00 MO Center= 7.8D-01, 1.1D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.312109 10 C s 101 -1.482638 4 C s 188 -1.486574 7 C s 185 1.235599 7 C px 97 -1.171722 4 C s 186 1.163703 7 C py 159 1.156877 6 F s 362 -0.995424 13 C s 217 0.955800 8 F s 43 0.938586 2 C s Vector 377 Occ=0.000000D+00 E= 6.545684D+00 MO Center= -6.1D-01, -2.3D-01, -6.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.646518 4 C s 362 -3.679596 13 C s 43 -3.338434 2 C s 275 3.053479 10 C s 188 3.003347 7 C s 97 2.946445 4 C s 217 -2.196065 8 F s 130 -1.767626 5 F s 184 1.731016 7 C s 39 1.692098 2 C s Vector 378 Occ=0.000000D+00 E= 6.558748D+00 MO Center= 5.6D-01, -2.7D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.962623 10 C s 362 -4.978960 13 C s 188 3.154967 7 C s 184 2.941879 7 C s 101 -1.821223 4 C s 271 1.781478 10 C s 278 1.721174 10 C pz 246 -1.710500 9 F s 333 -1.655108 12 F s 242 -1.505538 9 F s Vector 379 Occ=0.000000D+00 E= 6.575158D+00 MO Center= -3.8D-02, -1.9D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.537183 4 C s 184 -3.522465 7 C s 188 -2.988143 7 C s 275 -2.972027 10 C s 271 -2.866642 10 C s 101 2.645348 4 C s 189 1.834446 7 C px 39 1.624245 2 C s 304 1.604977 11 F s 43 1.529451 2 C s Vector 380 Occ=0.000000D+00 E= 6.583204D+00 MO Center= 1.2D+00, -3.9D-02, -2.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.983858 10 C s 188 -7.591891 7 C s 271 4.862478 10 C s 184 -4.183630 7 C s 101 3.529826 4 C s 362 -3.080911 13 C s 333 -1.601362 12 F s 304 -1.503299 11 F s 267 -1.345264 10 C s 191 -1.135040 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618734D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.270216 4 C s 43 -5.377087 2 C s 39 -4.872955 2 C s 97 3.907615 4 C s 103 1.396112 4 C py 358 1.204201 13 C s 14 1.192412 1 F s 184 1.175092 7 C s 186 1.122756 7 C py 35 1.107234 2 C s Vector 382 Occ=0.000000D+00 E= 6.741618D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.239054 7 C s 275 -2.004358 10 C s 271 -1.572533 10 C s 101 1.494990 4 C s 184 1.443890 7 C s 97 1.291000 4 C s 43 -1.230005 2 C s 9 1.006857 1 F pz 39 -0.980443 2 C s 5 -0.747444 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781444D+00 MO Center= 5.9D-01, -6.1D-01, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.448834 4 C s 385 -1.109374 14 F py 97 1.077786 4 C s 188 -0.912041 7 C s 360 0.837401 13 C py 381 0.819352 14 F py 356 -0.669095 13 C py 273 -0.638706 10 C py 391 0.636605 14 F s 442 0.602186 16 F px Vector 384 Occ=0.000000D+00 E= 6.819294D+00 MO Center= 2.1D-01, -4.3D-01, -4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.890981 4 C pz 273 -0.782766 10 C py 329 0.697685 12 F s 211 -0.682514 8 F py 290 0.640671 10 C dzz 297 -0.636604 11 F px 104 0.599760 4 C pz 185 -0.594205 7 C px 154 -0.586189 6 F pz 39 -0.580960 2 C s Vector 385 Occ=0.000000D+00 E= 6.829292D+00 MO Center= 4.8D-01, -2.2D-02, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.021661 7 C s 184 1.941791 7 C s 358 -1.337168 13 C s 362 -1.167480 13 C s 101 -1.033742 4 C s 442 -1.015987 16 F px 180 -0.925992 7 C s 271 0.888854 10 C s 355 -0.884021 13 C px 186 -0.856469 7 C py Vector 386 Occ=0.000000D+00 E= 6.878552D+00 MO Center= 8.8D-02, -6.4D-02, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.824159 7 C s 101 -2.891099 4 C s 275 -2.301353 10 C s 184 0.997546 7 C s 43 0.978708 2 C s 115 -0.804369 4 C dyz 297 -0.719412 11 F px 200 0.658143 7 C dxz 276 0.659922 10 C px 327 0.659864 12 F py Vector 387 Occ=0.000000D+00 E= 6.935243D+00 MO Center= 5.2D-01, -4.1D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.170385 2 C s 358 -1.022277 13 C s 211 0.913676 8 F py 288 0.739696 10 C dyy 99 0.729989 4 C py 241 -0.731906 9 F pz 362 0.728923 13 C s 190 -0.713238 7 C py 327 0.694517 12 F py 97 0.663563 4 C s Vector 388 Occ=0.000000D+00 E= 8.668377D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.462331 13 C s 271 -9.928121 10 C s 184 3.555152 7 C s 354 3.242377 13 C s 372 -3.030306 13 C dxx 375 -3.034196 13 C dyy 377 -2.977231 13 C dzz 366 -2.477182 13 C dxx 369 -2.475891 13 C dyy 371 -2.432149 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677113D+00 MO Center= -2.8D-02, -3.3D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.316260 7 C s 97 -8.875189 4 C s 358 -4.606093 13 C s 271 -3.734195 10 C s 180 2.804845 7 C s 203 -2.774340 7 C dzz 198 -2.737484 7 C dxx 201 -2.714888 7 C dyy 39 2.404339 2 C s 195 -2.216410 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700189D+00 MO Center= -1.1D+00, 6.4D-01, -7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.552792 2 C s 97 -6.342347 4 C s 271 4.540590 10 C s 184 -4.187508 7 C s 35 3.370041 2 C s 53 -3.002205 2 C dxx 58 -2.855733 2 C dzz 56 -2.836379 2 C dyy 358 2.667294 13 C s 101 -2.556152 4 C s Vector 391 Occ=0.000000D+00 E= 8.722393D+00 MO Center= -5.9D-01, 2.6D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.655178 4 C s 271 -5.505465 10 C s 39 5.281653 2 C s 358 -3.610172 13 C s 35 3.172178 2 C s 93 2.738418 4 C s 267 -2.224963 10 C s 101 -2.149165 4 C s 114 -2.067410 4 C dyy 116 -2.052339 4 C dzz Vector 392 Occ=0.000000D+00 E= 8.772603D+00 MO Center= 2.6D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.584345 7 C s 271 6.381022 10 C s 97 4.320450 4 C s 180 3.292217 7 C s 267 3.083669 10 C s 93 2.537447 4 C s 192 -1.938864 7 C dxx 197 -1.918348 7 C dzz 198 -1.920343 7 C dxx 203 -1.898077 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983794D+00 MO Center= 4.2D-01, -3.2D-01, 1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.606980 4 C s 188 -1.293567 7 C s 275 1.052561 10 C s 397 -0.953685 14 F dxz 39 -0.895740 2 C s 457 0.770297 16 F dyz 271 0.666565 10 C s 428 -0.608077 15 F dyz 184 -0.586167 7 C s 101 0.580908 4 C s Vector 394 Occ=0.000000D+00 E= 8.992531D+00 MO Center= 8.0D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.783488 4 C s 428 -0.728929 15 F dyz 188 0.675214 7 C s 39 -0.583573 2 C s 395 0.554264 14 F dxx 400 -0.527671 14 F dzz 425 0.525836 15 F dxy 251 -0.517222 9 F dxy 223 0.486369 8 F dxz 43 -0.445455 2 C s Vector 395 Occ=0.000000D+00 E= 9.008262D+00 MO Center= 1.5D-01, 1.0D-02, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.306800 2 C s 188 -1.174325 7 C s 358 -1.014711 13 C s 184 -0.887216 7 C s 457 0.821566 16 F dyz 425 0.675036 15 F dxy 97 -0.639008 4 C s 454 0.629818 16 F dxy 14 -0.582825 1 F s 271 0.536556 10 C s Vector 396 Occ=0.000000D+00 E= 9.009922D+00 MO Center= -9.2D-01, -4.4D-01, -7.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.140805 7 C s 97 -1.110595 4 C s 39 1.065767 2 C s 136 0.707352 5 F dxz 101 -0.684515 4 C s 138 -0.670368 5 F dyz 167 -0.614425 6 F dyz 187 0.566958 7 C pz 165 0.467273 6 F dxz 184 0.465597 7 C s Vector 397 Occ=0.000000D+00 E= 9.010122D+00 MO Center= 7.1D-02, 3.4D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.713385 3 F dxz 358 -0.639875 13 C s 312 0.578546 11 F dyz 271 0.497730 10 C s 425 -0.463596 15 F dxy 20 0.431756 1 F dxz 39 -0.401492 2 C s 101 -0.394001 4 C s 184 0.381982 7 C s 329 0.375652 12 F s Vector 398 Occ=0.000000D+00 E= 9.020818D+00 MO Center= 7.7D-01, 1.5D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.229960 13 C s 39 1.114750 2 C s 188 0.926708 7 C s 312 -0.928189 11 F dyz 97 0.919554 4 C s 339 0.857535 12 F dxz 362 -0.785846 13 C s 275 0.605735 10 C s 213 0.550614 8 F s 318 0.452465 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023813D+00 MO Center= -7.5D-02, -1.4D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.901672 7 C s 101 -0.786960 4 C s 251 0.787246 9 F dxy 39 -0.705875 2 C s 126 -0.615948 5 F s 275 -0.579513 10 C s 271 -0.544232 10 C s 358 -0.541058 13 C s 78 0.480698 3 F dxz 329 -0.480711 12 F s Vector 400 Occ=0.000000D+00 E= 9.025703D+00 MO Center= 9.7D-01, -2.9D-01, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.022043 4 C s 223 0.723020 8 F dxz 312 -0.666809 11 F dyz 188 0.613384 7 C s 362 -0.541249 13 C s 275 0.522639 10 C s 35 0.491813 2 C s 425 -0.492938 15 F dxy 426 0.493986 15 F dxz 164 0.429285 6 F dxy Vector 401 Occ=0.000000D+00 E= 9.067829D+00 MO Center= -2.5D-01, 6.2D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.818118 10 C s 80 0.597276 3 F dyz 362 0.540947 13 C s 39 -0.504623 2 C s 77 0.484593 3 F dxy 72 0.469309 3 F s 101 -0.465039 4 C s 285 -0.457488 10 C dxx 19 -0.452008 1 F dxy 14 -0.434988 1 F s Vector 402 Occ=0.000000D+00 E= 9.083079D+00 MO Center= -2.6D-01, -2.7D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.022343 10 C s 358 0.854438 13 C s 135 0.583297 5 F dxy 251 -0.529407 9 F dxy 39 -0.480971 2 C s 164 -0.448931 6 F dxy 362 -0.448074 13 C s 187 -0.440799 7 C pz 136 0.434905 5 F dxz 267 0.432702 10 C s Vector 403 Occ=0.000000D+00 E= 9.087406D+00 MO Center= -1.8D-01, 6.6D-01, -6.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.198750 10 C s 275 1.052949 10 C s 77 0.765637 3 F dxy 101 0.763866 4 C s 43 -0.747766 2 C s 19 -0.598349 1 F dxy 80 0.599027 3 F dyz 362 -0.583642 13 C s 39 0.559786 2 C s 180 -0.559800 7 C s Vector 404 Occ=0.000000D+00 E= 9.098067D+00 MO Center= 4.9D-01, -6.2D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.915996 14 F dxy 397 0.854572 14 F dxz 39 -0.598902 2 C s 180 0.556312 7 C s 402 -0.464188 14 F dxy 454 -0.461700 16 F dxy 271 0.443182 10 C s 403 -0.441957 14 F dxz 428 -0.417227 15 F dyz 358 -0.399127 13 C s Vector 405 Occ=0.000000D+00 E= 9.106030D+00 MO Center= 2.7D-01, 1.2D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.000052 7 C s 39 0.921137 2 C s 455 -0.683924 16 F dxz 101 0.634209 4 C s 275 -0.633993 10 C s 180 -0.568269 7 C s 271 -0.559645 10 C s 362 0.526422 13 C s 339 0.502181 12 F dxz 77 -0.483350 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114350D+00 MO Center= -9.3D-01, 3.6D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.607762 13 C s 97 -0.871012 4 C s 184 0.832358 7 C s 19 0.788838 1 F dxy 180 -0.672758 7 C s 43 0.585339 2 C s 185 -0.512064 7 C px 466 0.492725 17 H s 333 -0.459011 12 F s 188 -0.428660 7 C s Vector 407 Occ=0.000000D+00 E= 9.119233D+00 MO Center= -5.9D-01, 2.6D-01, -6.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.176521 4 C s 19 -0.952707 1 F dxy 164 -0.784852 6 F dxy 362 -0.745184 13 C s 275 0.722505 10 C s 358 -0.717441 13 C s 271 0.557268 10 C s 77 -0.509679 3 F dxy 25 0.496728 1 F dxy 254 0.491620 9 F dyz Vector 408 Occ=0.000000D+00 E= 9.126150D+00 MO Center= 6.0D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.620465 4 C s 358 -1.559426 13 C s 271 1.322786 10 C s 93 0.661291 4 C s 354 0.624818 13 C s 362 -0.559095 13 C s 189 0.542942 7 C px 184 0.537837 7 C s 372 0.497695 13 C dxx 360 0.467940 13 C py Vector 409 Occ=0.000000D+00 E= 9.133738D+00 MO Center= -2.7D-01, -1.9D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.313804 10 C s 101 1.046714 4 C s 362 -0.755764 13 C s 338 -0.709178 12 F dxy 188 -0.689912 7 C s 43 -0.626674 2 C s 39 -0.603612 2 C s 97 -0.564336 4 C s 223 -0.520349 8 F dxz 130 0.490973 5 F s Vector 410 Occ=0.000000D+00 E= 9.140981D+00 MO Center= 7.0D-01, 1.8D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.446618 10 C s 43 0.754144 2 C s 186 -0.733077 7 C py 309 -0.711290 11 F dxy 251 0.676478 9 F dxy 252 0.642992 9 F dxz 39 0.637261 2 C s 362 -0.615591 13 C s 225 0.601352 8 F dyz 101 -0.535451 4 C s Vector 411 Occ=0.000000D+00 E= 9.148198D+00 MO Center= 4.1D-01, -2.2D-01, 7.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.363991 13 C s 354 -0.909967 13 C s 184 -0.855324 7 C s 164 -0.657395 6 F dxy 271 -0.640030 10 C s 188 0.628035 7 C s 97 0.606217 4 C s 35 -0.575719 2 C s 339 -0.574864 12 F dxz 43 -0.506093 2 C s Vector 412 Occ=0.000000D+00 E= 9.149550D+00 MO Center= -3.7D-01, 2.9D-01, -4.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.346082 4 C s 39 -0.754641 2 C s 43 -0.686390 2 C s 93 -0.642192 4 C s 77 -0.636750 3 F dxy 35 0.530923 2 C s 114 -0.529987 4 C dyy 20 0.487322 1 F dxz 19 -0.457273 1 F dxy 159 -0.436467 6 F s Vector 413 Occ=0.000000D+00 E= 9.162386D+00 MO Center= -6.2D-01, 7.6D-01, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.677939 4 C s 39 -1.274723 2 C s 97 1.138799 4 C s 358 0.680828 13 C s 43 -0.676257 2 C s 42 -0.609397 2 C pz 184 0.579985 7 C s 338 -0.579794 12 F dxy 19 -0.555678 1 F dxy 188 -0.549208 7 C s Vector 414 Occ=0.000000D+00 E= 9.173551D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.855942 10 C s 267 -1.228777 10 C s 275 1.166618 10 C s 39 0.661574 2 C s 333 -0.580567 12 F s 304 -0.554924 11 F s 285 -0.517419 10 C dxx 288 -0.518623 10 C dyy 425 0.479825 15 F dxy 458 0.472469 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183568D+00 MO Center= -3.3D-01, 1.0D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.870301 7 C s 97 -1.441922 4 C s 100 -1.040080 4 C pz 358 -0.888994 13 C s 101 0.788836 4 C s 180 -0.760892 7 C s 273 0.701382 10 C py 188 -0.621151 7 C s 275 0.580635 10 C s 309 -0.566382 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186721D+00 MO Center= 1.9D-01, 6.9D-02, -2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.297641 7 C s 271 -1.886040 10 C s 180 -1.437195 7 C s 97 -1.421413 4 C s 201 -0.802628 7 C dyy 198 -0.774579 7 C dxx 203 -0.757747 7 C dzz 272 0.746859 10 C px 339 0.679007 12 F dxz 312 0.649557 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216137D+00 MO Center= 1.3D-01, -9.1D-02, -3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.960510 2 C s 358 -1.720765 13 C s 271 -1.626898 10 C s 97 1.216138 4 C s 186 -0.907256 7 C py 275 -0.793996 10 C s 187 0.759504 7 C pz 35 -0.730706 2 C s 254 -0.689903 9 F dyz 213 -0.636315 8 F s Vector 418 Occ=0.000000D+00 E= 9.222458D+00 MO Center= 2.6D-01, -4.8D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.513993 4 C s 271 2.502701 10 C s 188 2.361118 7 C s 101 -0.928251 4 C s 223 0.923076 8 F dxz 155 -0.814101 6 F s 93 -0.800833 4 C s 358 -0.765046 13 C s 267 -0.749165 10 C s 275 -0.735505 10 C s Vector 419 Occ=0.000000D+00 E= 9.226049D+00 MO Center= 6.5D-02, -1.6D-01, 4.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.612531 10 C s 97 -1.796834 4 C s 358 -1.495159 13 C s 101 1.097351 4 C s 275 -1.026085 10 C s 267 -0.988585 10 C s 242 0.817600 9 F s 213 -0.763747 8 F s 93 0.754540 4 C s 185 -0.748055 7 C px Vector 420 Occ=0.000000D+00 E= 9.241935D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.754408 10 C s 97 1.690478 4 C s 184 -1.533997 7 C s 275 -0.889302 10 C s 457 0.854618 16 F dyz 359 -0.739535 13 C px 399 -0.720975 14 F dyz 420 0.600835 15 F s 101 0.556618 4 C s 180 0.558924 7 C s Vector 421 Occ=0.000000D+00 E= 9.259356D+00 MO Center= 7.3D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.025636 7 C s 275 0.925934 10 C s 455 0.848481 16 F dxz 428 0.750300 15 F dyz 329 0.692670 12 F s 188 -0.621276 7 C s 396 0.576330 14 F dxy 399 -0.573887 14 F dyz 271 -0.545650 10 C s 300 -0.536659 11 F s Vector 422 Occ=0.000000D+00 E= 9.299136D+00 MO Center= -9.6D-01, 9.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.690668 2 C s 97 1.646108 4 C s 271 -1.142868 10 C s 93 -0.727177 4 C s 78 0.716960 3 F dxz 80 -0.704640 3 F dyz 275 0.695713 10 C s 40 0.642310 2 C px 184 -0.632160 7 C s 20 -0.594624 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307444D+00 MO Center= -1.1D+00, 2.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.114829 10 C s 184 -1.607441 7 C s 97 1.261378 4 C s 358 -1.226557 13 C s 20 -0.699355 1 F dxz 267 -0.577486 10 C s 225 0.557626 8 F dyz 180 0.545542 7 C s 19 -0.521447 1 F dxy 167 -0.479299 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318683D+00 MO Center= 1.8D-01, 5.2D-03, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.621330 7 C s 274 0.692724 10 C pz 39 -0.684422 2 C s 341 -0.632327 12 F dyz 271 -0.594115 10 C s 180 -0.566257 7 C s 97 -0.550587 4 C s 187 0.534294 7 C pz 20 0.525379 1 F dxz 310 -0.522972 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340108D+00 MO Center= 4.4D-01, 1.9D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.109230 7 C s 97 1.040449 4 C s 341 -0.894925 12 F dyz 362 0.621599 13 C s 347 0.579144 12 F dyz 358 -0.564249 13 C s 225 0.530984 8 F dyz 101 -0.526008 4 C s 180 0.527564 7 C s 310 0.527784 11 F dxz Vector 426 Occ=0.000000D+00 E= 9.374012D+00 MO Center= 2.6D-01, -3.6D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.292416 7 C s 271 1.591033 10 C s 39 -1.557150 2 C s 358 -1.118072 13 C s 180 -0.994407 7 C s 310 0.839558 11 F dxz 267 -0.786105 10 C s 35 0.648389 2 C s 43 -0.573135 2 C s 399 -0.560508 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426387D+00 MO Center= 7.4D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.574199 10 C s 184 -2.183059 7 C s 97 -1.520119 4 C s 39 1.271996 2 C s 267 -1.176832 10 C s 180 1.036407 7 C s 310 -0.698207 11 F dxz 399 -0.678525 14 F dyz 358 0.624273 13 C s 198 0.557299 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432133D+00 MO Center= 9.0D-02, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.231755 10 C s 101 1.168242 4 C s 184 1.072463 7 C s 275 -0.887465 10 C s 188 -0.866166 7 C s 289 -0.731948 10 C dyz 185 -0.720910 7 C px 55 -0.651804 2 C dxz 310 -0.623758 11 F dxz 115 0.591665 4 C dyz Vector 429 Occ=0.000000D+00 E= 9.456136D+00 MO Center= 7.2D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.118044 4 C s 358 1.207686 13 C s 184 -1.146269 7 C s 222 -1.036367 8 F dxy 341 -0.968802 12 F dyz 93 -0.889518 4 C s 271 -0.880809 10 C s 228 0.711876 8 F dxy 347 0.668224 12 F dyz 188 0.598867 7 C s Vector 430 Occ=0.000000D+00 E= 9.514379D+00 MO Center= -5.2D-01, -1.4D-01, -8.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.753673 7 C s 275 -1.252876 10 C s 115 1.106690 4 C dyz 113 -0.841953 4 C dxz 39 -0.757477 2 C s 57 0.690335 2 C dyz 199 0.673014 7 C dxy 271 0.658749 10 C s 200 -0.642339 7 C dxz 55 -0.589341 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550050D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.029252 4 C s 39 -1.964380 2 C s 188 1.920850 7 C s 184 -1.894405 7 C s 101 -1.176230 4 C s 358 -0.988537 13 C s 271 0.923443 10 C s 116 -0.871895 4 C dzz 58 0.774776 2 C dzz 165 -0.766436 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580424D+00 MO Center= 4.5D-01, 4.4D-01, -5.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.872223 10 C s 271 -1.188672 10 C s 101 -1.121563 4 C s 358 1.105238 13 C s 97 0.940768 4 C s 188 -0.875291 7 C s 286 -0.856800 10 C dxy 338 0.841333 12 F dxy 184 0.794687 7 C s 39 -0.748561 2 C s Vector 433 Occ=0.000000D+00 E= 9.603674D+00 MO Center= 3.9D-02, 2.2D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.535689 4 C s 39 -1.114826 2 C s 338 -0.811404 12 F dxy 225 -0.776942 8 F dyz 286 0.772673 10 C dxy 271 -0.751781 10 C s 202 0.710978 7 C dyz 112 -0.625200 4 C dxy 344 0.626150 12 F dxy 267 0.611461 10 C s Vector 434 Occ=0.000000D+00 E= 9.608210D+00 MO Center= -4.7D-01, -2.6D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.221214 4 C s 200 0.993652 7 C dxz 112 -0.924301 4 C dxy 113 0.821545 4 C dxz 93 -0.785116 4 C s 202 -0.709450 7 C dyz 289 -0.684457 10 C dyz 225 0.673138 8 F dyz 39 -0.665645 2 C s 252 -0.554147 9 F dxz Vector 435 Occ=0.000000D+00 E= 9.657198D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.348139 13 C s 373 -1.293285 13 C dxy 396 0.938795 14 F dxy 416 0.917180 15 F s 372 -0.876455 13 C dxx 402 -0.752749 14 F dxy 290 0.723338 10 C dzz 287 0.676739 10 C dxz 426 -0.628307 15 F dxz 419 -0.588315 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674446D+00 MO Center= 5.7D-01, -4.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.217392 13 C dyz 455 1.016372 16 F dxz 289 0.862963 10 C dyz 399 -0.853890 14 F dyz 461 -0.853657 16 F dxz 445 0.823418 16 F s 387 -0.803113 14 F s 184 0.776730 7 C s 287 -0.723259 10 C dxz 405 0.712843 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737168D+00 MO Center= -5.1D-02, -6.4D-02, 5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.668845 13 C s 184 2.751550 7 C s 271 -2.380385 10 C s 275 2.258568 10 C s 97 -1.621372 4 C s 362 -1.519596 13 C s 39 1.509059 2 C s 375 -1.342653 13 C dyy 101 -1.309118 4 C s 445 1.257352 16 F s Vector 438 Occ=0.000000D+00 E= 9.756750D+00 MO Center= -5.9D-01, 2.9D-01, 7.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.727656 13 C s 39 -2.969047 2 C s 275 2.046094 10 C s 97 1.532180 4 C s 271 -1.454400 10 C s 362 -1.338784 13 C s 375 -1.318836 13 C dyy 68 -1.283479 3 F s 372 -1.248923 13 C dxx 387 1.120289 14 F s Vector 439 Occ=0.000000D+00 E= 9.775578D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.063782 1 F s 101 1.672963 4 C s 68 -1.632932 3 F s 42 -1.623013 2 C pz 100 -1.252840 4 C pz 38 -1.145569 2 C pz 43 -1.124854 2 C s 188 1.130170 7 C s 22 -1.117675 1 F dyz 57 -1.113248 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798526D+00 MO Center= 2.9D-01, -1.5D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.989652 11 F s 275 -1.773974 10 C s 362 1.673748 13 C s 188 -1.633308 7 C s 155 1.521821 6 F s 329 -1.350099 12 F s 126 -1.317990 5 F s 273 1.260081 10 C py 43 1.187721 2 C s 304 1.156170 11 F s Vector 441 Occ=0.000000D+00 E= 9.805011D+00 MO Center= 4.7D-01, 2.7D-01, 8.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.690700 12 F s 273 -1.836604 10 C py 126 -1.639050 5 F s 242 1.469724 9 F s 331 -1.405378 12 F py 100 1.377802 4 C pz 213 -1.273715 8 F s 186 -1.253235 7 C py 333 1.225887 12 F s 416 1.216478 15 F s Vector 442 Occ=0.000000D+00 E= 9.819264D+00 MO Center= 9.3D-02, -5.9D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.548450 10 C s 126 2.062832 5 F s 300 1.752064 11 F s 416 1.470218 15 F s 272 -1.252818 10 C px 100 -1.229231 4 C pz 285 -1.168018 10 C dxx 101 -1.081278 4 C s 184 -1.084999 7 C s 288 -1.050315 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835352D+00 MO Center= 2.5D-01, -9.6D-01, -7.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.916719 8 F s 186 2.347438 7 C py 39 -1.843642 2 C s 271 -1.821939 10 C s 242 -1.648110 9 F s 97 1.624224 4 C s 215 1.508993 8 F py 155 1.272394 6 F s 201 -1.213609 7 C dyy 101 -1.157200 4 C s Vector 444 Occ=0.000000D+00 E= 9.849937D+00 MO Center= -1.5D-01, -4.2D-01, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.923473 4 C s 155 1.929631 6 F s 387 1.708917 14 F s 360 1.547450 13 C py 116 -1.116903 4 C dzz 271 -1.102444 10 C s 68 1.094361 3 F s 445 -1.080430 16 F s 300 -1.056013 11 F s 389 0.961530 14 F py Vector 445 Occ=0.000000D+00 E= 9.857446D+00 MO Center= 7.1D-01, -1.8D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.390227 7 C s 242 2.649998 9 F s 358 -2.130927 13 C s 416 -1.964639 15 F s 187 1.692088 7 C pz 359 1.700202 13 C px 203 -1.355774 7 C dzz 101 -1.303286 4 C s 43 1.286759 2 C s 449 1.286934 16 F s Vector 446 Occ=0.000000D+00 E= 9.868424D+00 MO Center= 4.3D-01, -4.0D-01, 3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.132971 7 C s 184 -1.701018 7 C s 213 -1.707615 8 F s 445 1.662851 16 F s 271 1.548784 10 C s 242 -1.274207 9 F s 300 1.223384 11 F s 362 -1.051335 13 C s 39 0.986074 2 C s 186 -0.978423 7 C py Vector 447 Occ=0.000000D+00 E= 9.878114D+00 MO Center= 7.1D-01, -2.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.490160 10 C s 97 -2.175394 4 C s 275 -2.180914 10 C s 300 1.885394 11 F s 387 1.832368 14 F s 329 1.461002 12 F s 155 -1.345894 6 F s 285 -1.322127 10 C dxx 272 -1.289996 10 C px 358 -1.238526 13 C s Vector 448 Occ=0.000000D+00 E= 2.298631D+01 MO Center= -8.4D-01, 1.1D+00, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.512307 10 C s 64 5.452135 3 F s 101 -4.749133 4 C s 188 4.205094 7 C s 6 -4.182355 1 F s 68 3.792367 3 F s 10 -3.012857 1 F s 383 2.834306 14 F s 362 2.635298 13 C s 43 2.428478 2 C s Vector 449 Occ=0.000000D+00 E= 2.302384D+01 MO Center= 1.2D+00, 4.0D-02, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.824555 15 F s 416 5.077970 15 F s 441 -3.806153 16 F s 445 -2.782767 16 F s 424 -2.757617 15 F dxx 427 -2.743739 15 F dyy 429 -2.754607 15 F dzz 275 -2.530775 10 C s 296 2.384891 11 F s 433 -2.334508 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305873D+01 MO Center= 1.8D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.570386 14 F s 101 -4.952075 4 C s 387 4.190656 14 F s 441 -3.318400 16 F s 64 -2.644954 3 F s 412 -2.609247 15 F s 6 2.530689 1 F s 445 -2.410328 16 F s 395 -2.252295 14 F dxx 398 -2.257419 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316931D+01 MO Center= -1.8D-01, -2.7D-01, -9.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.407489 6 F s 296 4.304261 11 F s 155 4.197614 6 F s 188 -3.411860 7 C s 300 3.345850 11 F s 64 -2.960347 3 F s 101 2.872869 4 C s 122 -2.253288 5 F s 163 -2.194648 6 F dxx 168 -2.199210 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.323971D+01 MO Center= -1.4D-02, 3.8D-02, -9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.912378 9 F s 242 4.379213 9 F s 6 3.682943 1 F s 209 -3.659749 8 F s 213 -3.295920 8 F s 10 2.720966 1 F s 43 2.684271 2 C s 64 2.325943 3 F s 250 -2.032833 9 F dxx 253 -2.030022 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327132D+01 MO Center= 3.2D-01, 2.4D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.554207 11 F s 300 4.006921 11 F s 64 3.279769 3 F s 325 -3.163661 12 F s 329 -2.798249 12 F s 151 -2.690935 6 F s 43 2.674117 2 C s 68 2.621961 3 F s 122 2.610884 5 F s 126 2.476817 5 F s Vector 454 Occ=0.000000D+00 E= 2.330499D+01 MO Center= -1.4D-01, -1.9D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.818984 1 F s 209 3.626865 8 F s 383 3.602605 14 F s 275 -3.549535 10 C s 213 3.294538 8 F s 10 3.268099 1 F s 441 3.150904 16 F s 387 2.950049 14 F s 362 2.704899 13 C s 445 2.547159 16 F s Vector 455 Occ=0.000000D+00 E= 2.337610D+01 MO Center= -7.2D-03, -8.0D-02, 7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.912982 16 F s 445 4.092607 16 F s 383 3.202639 14 F s 238 3.186614 9 F s 6 -2.998433 1 F s 242 2.957134 9 F s 362 2.725723 13 C s 387 2.689781 14 F s 10 -2.382670 1 F s 209 -2.309562 8 F s Vector 456 Occ=0.000000D+00 E= 2.348529D+01 MO Center= -9.4D-03, -5.8D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.651850 7 C s 101 -10.496924 4 C s 275 -7.812555 10 C s 209 4.107821 8 F s 122 -3.970864 5 F s 238 3.815636 9 F s 126 -3.469096 5 F s 213 3.410134 8 F s 242 3.119438 9 F s 325 -2.833789 12 F s Vector 457 Occ=0.000000D+00 E= 2.351828D+01 MO Center= -2.6D-01, -1.5D-01, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.228981 10 C s 101 10.774684 4 C s 43 -6.481862 2 C s 122 4.995162 5 F s 126 4.726924 5 F s 362 4.348162 13 C s 325 -3.994334 12 F s 329 -3.721194 12 F s 188 3.336880 7 C s 151 3.081124 6 F s Vector 458 Occ=0.000000D+00 E= 2.355078D+01 MO Center= 6.1D-01, 8.5D-02, -2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.205534 7 C s 275 6.616441 10 C s 362 -6.220905 13 C s 325 4.732736 12 F s 329 4.546281 12 F s 184 -3.981074 7 C s 209 3.695606 8 F s 213 3.686581 8 F s 242 3.419166 9 F s 238 3.398077 9 F s Vector 459 Occ=0.000000D+00 E= 3.558496D+01 MO Center= -8.2D-01, 3.3D-01, -7.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.715418 2 C s 97 6.841673 4 C s 184 6.105438 7 C s 35 3.355660 2 C s 271 3.267520 10 C s 358 3.272059 13 C s 31 -3.029213 2 C s 56 -2.278666 2 C dyy 93 2.287765 4 C s 53 -2.249666 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579140D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.051419 10 C s 39 -7.919657 2 C s 358 6.228448 13 C s 184 3.870953 7 C s 263 -2.858758 10 C s 267 2.672744 10 C s 290 -2.590884 10 C dzz 31 2.529656 2 C s 97 -2.473639 4 C s 354 2.476121 13 C s Vector 461 Occ=0.000000D+00 E= 3.601078D+01 MO Center= -2.5D-01, -8.0D-02, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.343095 13 C s 97 -8.821379 4 C s 39 8.142385 2 C s 184 -3.775559 7 C s 350 -3.082538 13 C s 375 -2.902409 13 C dyy 377 -2.904252 13 C dzz 372 -2.873815 13 C dxx 89 2.524254 4 C s 111 2.435908 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635640D+01 MO Center= -3.2D-01, -1.8D-01, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.731658 4 C s 358 8.209638 13 C s 184 -6.824798 7 C s 39 -5.496416 2 C s 271 -5.247499 10 C s 89 -3.160808 4 C s 116 -3.022334 4 C dzz 114 -2.952019 4 C dyy 111 -2.914900 4 C dxx 93 2.413217 4 C s Vector 463 Occ=0.000000D+00 E= 3.638666D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.305123 7 C s 271 -11.954511 10 C s 358 4.755092 13 C s 39 -3.311843 2 C s 176 -3.236111 7 C s 97 -3.180263 4 C s 201 -3.143222 7 C dyy 198 -3.115679 7 C dxx 203 -3.075380 7 C dzz 263 3.064735 10 C s Vector 464 Occ=0.000000D+00 E= 8.517810D+01 MO Center= -8.3D-01, 1.2D+00, -6.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.976262 10 C s 101 4.242481 4 C s 188 -3.610268 7 C s 64 -3.541993 3 F s 68 -3.443403 3 F s 60 2.876160 3 F s 6 2.672905 1 F s 10 2.666154 1 F s 362 -2.525220 13 C s 43 -2.217448 2 C s Vector 465 Occ=0.000000D+00 E= 8.529276D+01 MO Center= 1.0D+00, 5.6D-02, 2.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.072594 15 F s 412 3.888782 15 F s 408 -3.180574 15 F s 275 -3.146641 10 C s 445 -2.678429 16 F s 441 -2.596747 16 F s 437 2.130337 16 F s 407 2.081784 15 F s 188 2.064156 7 C s 300 1.740625 11 F s Vector 466 Occ=0.000000D+00 E= 8.542185D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.069249 4 C s 387 -3.752698 14 F s 383 -3.550645 14 F s 379 2.908296 14 F s 43 -2.135222 2 C s 416 2.123585 15 F s 412 2.015984 15 F s 445 1.995222 16 F s 441 1.969239 16 F s 378 -1.900876 14 F s Vector 467 Occ=0.000000D+00 E= 8.579124D+01 MO Center= -2.2D-01, -2.4D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.720356 6 F s 151 3.387708 6 F s 300 2.904637 11 F s 147 -2.772085 6 F s 296 2.645146 11 F s 188 -2.489382 7 C s 292 -2.165168 11 F s 101 1.955618 4 C s 68 -1.824994 3 F s 64 -1.798347 3 F s Vector 468 Occ=0.000000D+00 E= 8.610117D+01 MO Center= -2.9D-01, 4.1D-01, -8.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.478657 9 F s 43 3.249848 2 C s 10 2.847274 1 F s 238 2.717671 9 F s 6 2.675454 1 F s 68 2.357475 3 F s 234 -2.280383 9 F s 213 -2.231866 8 F s 2 -2.157133 1 F s 64 2.077113 3 F s Vector 469 Occ=0.000000D+00 E= 8.620311D+01 MO Center= 4.5D-01, 2.4D-02, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.552908 11 F s 296 2.827997 11 F s 329 -2.569203 12 F s 43 2.457605 2 C s 292 -2.355143 11 F s 155 -2.259379 6 F s 126 2.119289 5 F s 325 -2.018337 12 F s 68 1.960415 3 F s 213 1.920898 8 F s Vector 470 Occ=0.000000D+00 E= 8.637072D+01 MO Center= -6.7D-02, -2.5D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.926176 10 C s 213 -3.366869 8 F s 10 -3.048370 1 F s 362 -2.614611 13 C s 209 -2.594672 8 F s 6 -2.517830 1 F s 188 -2.310709 7 C s 387 -2.255708 14 F s 205 2.170322 8 F s 2 2.080022 1 F s Vector 471 Occ=0.000000D+00 E= 8.655158D+01 MO Center= 1.7D-01, -2.1D-01, 9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.053862 16 F s 441 3.452649 16 F s 362 3.013175 13 C s 242 2.909100 9 F s 437 -2.817063 16 F s 387 2.502809 14 F s 238 2.247480 9 F s 383 2.147631 14 F s 188 2.104495 7 C s 101 -1.944116 4 C s Vector 472 Occ=0.000000D+00 E= 8.691986D+01 MO Center= 2.5D-05, -5.7D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.287470 7 C s 101 -10.074041 4 C s 275 -7.739510 10 C s 126 -3.088690 5 F s 213 3.001252 8 F s 242 2.659829 9 F s 209 2.615241 8 F s 122 -2.506803 5 F s 238 2.368687 9 F s 329 -2.192849 12 F s Vector 473 Occ=0.000000D+00 E= 8.706594D+01 MO Center= -1.4D-01, -5.4D-02, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.444722 10 C s 101 10.718055 4 C s 43 -5.955617 2 C s 362 4.601715 13 C s 126 4.170346 5 F s 329 -3.733830 12 F s 122 3.108270 5 F s 325 -2.830616 12 F s 118 -2.590247 5 F s 97 -2.569287 4 C s Vector 474 Occ=0.000000D+00 E= 8.721490D+01 MO Center= 4.9D-01, -6.0D-02, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.705333 7 C s 362 -5.508930 13 C s 275 5.154512 10 C s 184 -3.912286 7 C s 329 3.897924 12 F s 213 3.511664 8 F s 242 3.374702 9 F s 43 -3.135614 2 C s 325 2.794429 12 F s 126 2.516513 5 F s center of mass -------------- x = 0.03761648 y = -0.00338568 z = 0.03245931 moments of inertia (a.u.) ------------------ 3447.412865804295 320.261751261018 -778.250362092480 320.261751261018 3950.099849609544 224.003702210392 -778.250362092480 224.003702210392 2946.267955938702 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.683600 -1.167852 -1.167852 1.652105 1 0 1 0 0.111460 -0.333606 -0.333606 0.778671 1 0 0 1 -0.076153 -1.299196 -1.299196 2.522240 2 2 0 0 -60.267228 -449.538291 -449.538291 838.809354 2 1 1 0 -1.524228 79.234111 79.234111 -159.992451 2 1 0 1 1.940332 -189.297622 -189.297622 380.535577 2 0 2 0 -65.703773 -324.482033 -324.482033 583.260293 2 0 1 1 -0.605613 54.798383 54.798383 -110.202378 2 0 0 2 -65.194709 -564.888241 -564.888241 1064.581772 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.992255 3.434975 0.273491 -0.000040 -0.000076 -0.000066 2 C -3.270943 2.243804 -1.968261 0.000097 0.000133 0.000150 3 F -2.048494 3.576434 -3.772504 0.000009 0.000074 -0.000124 4 C -2.223744 -0.475690 -1.827390 -0.000000 -0.000063 0.000007 5 F -3.421522 -1.673646 0.089001 -0.000074 -0.000071 0.000022 6 F -2.906804 -1.614253 -4.019949 -0.000031 -0.000060 0.000055 7 C 0.679225 -0.938578 -1.558946 -0.000029 0.000069 0.000038 8 F 1.007289 -3.469870 -1.570141 0.000119 -0.000043 -0.000109 9 F 1.808936 0.029900 -3.629602 -0.000038 0.000110 -0.000028 10 C 2.175476 0.140926 0.755145 -0.000085 -0.000109 -0.000122 11 F 4.582891 -0.645481 0.446076 0.000008 -0.000029 0.000043 12 F 2.131601 2.683536 0.647204 0.000153 -0.000003 -0.000030 13 C 1.364445 -0.667386 3.469133 -0.000020 0.000262 0.000194 14 F 1.228044 -3.178162 3.655145 -0.000004 -0.000093 0.000041 15 F 3.095123 0.175222 5.100007 -0.000048 -0.000042 -0.000016 16 F -0.864700 0.328493 4.085724 0.000006 -0.000037 -0.000047 17 H -5.275637 2.135868 -2.435912 -0.000022 -0.000021 -0.000010 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.43 | ---------------------------------------- | WALL | 0.01 | 4.47 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -1289.81925892 -2.4D-06 0.00015 0.00004 0.00362 0.01043 330.0 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35142 -0.00010 2 Stretch 2 3 1.35179 0.00013 3 Stretch 2 4 1.54390 0.00009 4 Stretch 2 17 1.09082 0.00003 5 Stretch 4 5 1.35353 0.00009 6 Stretch 4 6 1.35641 -0.00001 7 Stretch 4 7 1.56206 0.00005 8 Stretch 7 8 1.35072 0.00006 9 Stretch 7 9 1.34933 0.00005 10 Stretch 7 10 1.56614 0.00003 11 Stretch 10 11 1.35014 0.00001 12 Stretch 10 12 1.34690 -0.00000 13 Stretch 10 13 1.55877 0.00015 14 Stretch 13 14 1.33424 0.00010 15 Stretch 13 15 1.33506 -0.00006 16 Stretch 13 16 1.33254 -0.00003 17 Bend 1 2 3 108.93179 0.00001 18 Bend 1 2 4 110.68385 -0.00002 19 Bend 1 2 17 109.25020 0.00000 20 Bend 2 4 5 107.73737 0.00002 21 Bend 2 4 6 106.08629 0.00002 22 Bend 2 4 7 120.23456 -0.00004 23 Bend 3 2 4 110.40170 0.00004 24 Bend 3 2 17 109.41893 -0.00002 25 Bend 4 2 17 108.13232 -0.00003 26 Bend 4 7 8 106.35025 0.00001 27 Bend 4 7 9 107.59568 0.00000 28 Bend 4 7 10 120.73683 -0.00001 29 Bend 5 4 6 107.94214 -0.00003 30 Bend 5 4 7 108.59929 0.00002 31 Bend 6 4 7 105.67636 0.00001 32 Bend 7 10 11 105.65772 -0.00000 33 Bend 7 10 12 108.81375 0.00001 34 Bend 7 10 13 118.75842 0.00004 35 Bend 8 7 9 108.43062 -0.00001 36 Bend 8 7 10 107.46789 0.00001 37 Bend 9 7 10 105.80876 0.00000 38 Bend 10 13 14 110.86245 0.00002 39 Bend 10 13 15 108.36494 0.00003 40 Bend 10 13 16 111.15003 -0.00003 41 Bend 11 10 12 108.60435 -0.00002 42 Bend 11 10 13 106.66794 0.00000 43 Bend 12 10 13 107.96571 -0.00003 44 Bend 14 13 15 108.78421 -0.00002 45 Bend 14 13 16 109.13947 -0.00001 46 Bend 15 13 16 108.47503 0.00001 47 Torsion 1 2 4 5 56.19738 -0.00001 48 Torsion 1 2 4 6 171.59205 -0.00002 49 Torsion 1 2 4 7 -68.83299 -0.00002 50 Torsion 2 4 7 8 -178.03583 0.00001 51 Torsion 2 4 7 9 -62.01540 0.00001 52 Torsion 2 4 7 10 59.38970 0.00000 53 Torsion 3 2 4 5 176.88960 0.00003 54 Torsion 3 2 4 6 -67.71573 0.00001 55 Torsion 3 2 4 7 51.85923 0.00002 56 Torsion 4 7 10 11 178.42196 -0.00003 57 Torsion 4 7 10 12 -65.12131 -0.00005 58 Torsion 4 7 10 13 58.84343 -0.00005 59 Torsion 5 4 2 17 -63.43684 0.00001 60 Torsion 5 4 7 8 57.34037 0.00000 61 Torsion 5 4 7 9 173.36080 -0.00000 62 Torsion 5 4 7 10 -65.23410 -0.00001 63 Torsion 6 4 2 17 51.95783 -0.00000 64 Torsion 6 4 7 8 -58.25621 0.00002 65 Torsion 6 4 7 9 57.76422 0.00002 66 Torsion 6 4 7 10 179.16932 0.00001 67 Torsion 7 4 2 17 171.53279 0.00000 68 Torsion 7 10 13 14 52.01018 0.00000 69 Torsion 7 10 13 15 171.32513 0.00001 70 Torsion 7 10 13 16 -69.56765 0.00002 71 Torsion 8 7 10 11 56.38483 -0.00004 72 Torsion 8 7 10 12 172.84155 -0.00006 73 Torsion 8 7 10 13 -63.19371 -0.00006 74 Torsion 9 7 10 11 -59.30935 -0.00003 75 Torsion 9 7 10 12 57.14737 -0.00005 76 Torsion 9 7 10 13 -178.88789 -0.00005 77 Torsion 11 10 13 14 -67.04699 -0.00002 78 Torsion 11 10 13 15 52.26796 -0.00001 79 Torsion 11 10 13 16 171.37517 -0.00000 80 Torsion 12 10 13 14 176.39021 0.00001 81 Torsion 12 10 13 15 -64.29484 0.00002 82 Torsion 12 10 13 16 54.81238 0.00003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 331.5 Time prior to 1st pass: 331.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192377301 -2.78D+03 7.51D-05 1.40D-04 333.3 d= 0,ls=0.0,diis 2 -1289.8192607670 -2.30D-05 4.42D-06 1.73D-06 335.2 d= 0,ls=0.0,diis 3 -1289.8192609058 -1.39D-07 1.47D-06 1.07D-06 336.9 Total DFT energy = -1289.819260905841 One electron energy = -4755.586976893786 Coulomb energy = 2119.295452608619 Exchange-Corr. energy = -142.667228249503 Nuclear repulsion energy = 1489.139491628829 Numeric. integr. density = 130.000012459706 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475955D+01 MO Center= -4.6D-01, 1.7D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548723 16 F s 437 0.466796 16 F s 445 0.028102 16 F s Vector 2 Occ=2.000000D+00 E=-2.475954D+01 MO Center= 6.5D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548716 14 F s 379 0.466839 14 F s 387 0.027503 14 F s Vector 3 Occ=2.000000D+00 E=-2.475769D+01 MO Center= 1.6D+00, 9.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466896 15 F s 416 0.026371 15 F s 275 -0.026184 10 C s Vector 4 Occ=2.000000D+00 E=-2.475700D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056495 10 C s 329 0.031925 12 F s 362 -0.028551 13 C s Vector 5 Occ=2.000000D+00 E=-2.475609D+01 MO Center= -1.8D+00, -8.9D-01, 4.5D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057844 4 C s 126 0.031649 5 F s 43 -0.028695 2 C s Vector 6 Occ=2.000000D+00 E=-2.475408D+01 MO Center= 2.4D+00, -3.4D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042612 10 C s 300 0.029769 11 F s Vector 7 Occ=2.000000D+00 E=-2.475311D+01 MO Center= 5.3D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548753 8 F s 205 0.466714 8 F s 188 0.052702 7 C s 213 0.031678 8 F s Vector 8 Occ=2.000000D+00 E=-2.475278D+01 MO Center= 9.6D-01, 1.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466714 9 F s 188 0.051946 7 C s 242 0.031623 9 F s Vector 9 Occ=2.000000D+00 E=-2.475276D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548738 6 F s 147 0.466785 6 F s 101 0.045120 4 C s 155 0.029523 6 F s Vector 10 Occ=2.000000D+00 E=-2.474144D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027119 1 F s Vector 11 Occ=2.000000D+00 E=-2.474099D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466889 3 F s 68 0.026128 3 F s Vector 12 Occ=2.000000D+00 E=-1.047926D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100136 13 C s 377 -0.026068 13 C dzz 375 -0.025312 13 C dyy 372 -0.025075 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042385D+01 MO Center= 1.1D+00, 5.6D-02, 3.6D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556172 10 C s 263 0.445576 10 C s 175 0.102156 7 C s 271 0.100452 10 C s 176 0.081930 7 C s 290 -0.027087 10 C dzz 285 -0.025667 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042336D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556149 7 C s 176 0.445501 7 C s 262 -0.102223 10 C s 184 0.100090 7 C s 263 -0.081791 10 C s 198 -0.026445 7 C dxx 203 -0.025885 7 C dzz 201 -0.025312 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041644D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452983 4 C s 97 0.105996 4 C s 111 -0.027072 4 C dxx 114 -0.026875 4 C dyy 116 -0.026257 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039498D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453141 2 C s 39 0.091741 2 C s Vector 17 Occ=2.000000D+00 E=-1.368296D+00 MO Center= 7.0D-01, -3.7D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280438 16 F s 383 0.275286 14 F s 412 0.275334 15 F s 445 0.216898 16 F s 387 0.213604 14 F s 354 0.210256 13 C s 416 0.207669 15 F s 325 0.098072 12 F s 296 0.097499 11 F s 437 -0.094629 16 F s Vector 18 Occ=2.000000D+00 E=-1.341353D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241649 9 F s 209 0.239351 8 F s 242 0.200161 9 F s 213 0.199005 8 F s 151 0.196026 6 F s 122 0.188847 5 F s 155 0.161932 6 F s 126 0.156473 5 F s 180 0.150962 7 C s 296 0.150094 11 F s Vector 19 Occ=2.000000D+00 E=-1.326585D+00 MO Center= 6.6D-02, 8.9D-04, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262912 12 F s 296 -0.255171 11 F s 122 0.249465 5 F s 151 0.226891 6 F s 329 -0.205657 12 F s 300 -0.200757 11 F s 126 0.197064 5 F s 155 0.181441 6 F s 101 0.141286 4 C s 267 -0.127682 10 C s Vector 20 Occ=2.000000D+00 E=-1.312502D+00 MO Center= 1.4D-01, 1.9D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263617 8 F s 238 0.236852 9 F s 325 -0.217308 12 F s 6 -0.204931 1 F s 213 0.195331 8 F s 64 -0.185829 3 F s 242 0.181382 9 F s 329 -0.159173 12 F s 10 -0.155725 1 F s 296 -0.150451 11 F s Vector 21 Occ=2.000000D+00 E=-1.304759D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.305596 3 F s 6 0.300678 1 F s 68 0.225832 3 F s 10 0.222818 1 F s 122 -0.209678 5 F s 151 -0.171867 6 F s 126 -0.153361 5 F s 238 0.138990 9 F s 35 0.123908 2 C s 155 -0.122492 6 F s Vector 22 Occ=2.000000D+00 E=-1.278845D+00 MO Center= 4.1D-01, -3.9D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.397610 16 F s 383 -0.334049 14 F s 445 0.278642 16 F s 387 -0.229462 14 F s 296 -0.177238 11 F s 325 0.152690 12 F s 437 -0.131565 16 F s 300 -0.124705 11 F s 379 0.110313 14 F s 329 0.106213 12 F s Vector 23 Occ=2.000000D+00 E=-1.274216D+00 MO Center= 1.1D+00, -3.4D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470086 15 F s 416 0.328270 15 F s 383 -0.286359 14 F s 387 -0.205033 14 F s 441 -0.160090 16 F s 408 -0.155136 15 F s 445 -0.113267 16 F s 275 -0.106676 10 C s 407 -0.100822 15 F s 379 0.094795 14 F s Vector 24 Occ=2.000000D+00 E=-1.268480D+00 MO Center= -1.5D-01, -5.9D-01, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.276868 6 F s 209 -0.258548 8 F s 238 0.233176 9 F s 122 -0.228557 5 F s 155 0.207541 6 F s 213 -0.192215 8 F s 242 0.176877 9 F s 126 -0.168079 5 F s 296 -0.158604 11 F s 325 0.142478 12 F s Vector 25 Occ=2.000000D+00 E=-1.264702D+00 MO Center= 4.4D-01, -6.6D-03, 7.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.319469 11 F s 325 -0.277705 12 F s 151 0.233907 6 F s 300 0.228732 11 F s 122 -0.210700 5 F s 329 -0.201120 12 F s 441 0.182141 16 F s 155 0.160224 6 F s 126 -0.150801 5 F s 445 0.129707 16 F s Vector 26 Occ=2.000000D+00 E=-1.261046D+00 MO Center= 3.4D-01, -5.5D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.323865 9 F s 209 0.320034 8 F s 242 -0.236573 9 F s 213 0.234904 8 F s 122 -0.200192 5 F s 325 0.183215 12 F s 151 0.181321 6 F s 296 -0.162335 11 F s 126 -0.149082 5 F s 329 0.138122 12 F s Vector 27 Occ=2.000000D+00 E=-1.249245D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400407 3 F s 6 0.393526 1 F s 68 -0.277018 3 F s 10 0.274593 1 F s 151 0.134167 6 F s 60 0.131881 3 F s 2 -0.129775 1 F s 122 -0.128550 5 F s 155 0.098628 6 F s 126 -0.097357 5 F s Vector 28 Occ=2.000000D+00 E=-8.604513D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288633 7 C s 267 0.265873 10 C s 93 0.243242 4 C s 275 -0.191487 10 C s 101 -0.155457 4 C s 43 0.149657 2 C s 362 0.146742 13 C s 354 0.135933 13 C s 209 -0.121447 8 F s 35 0.120559 2 C s Vector 29 Occ=2.000000D+00 E=-8.215553D-01 MO Center= -3.0D-01, 1.3D-01, -8.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275144 4 C s 267 -0.254053 10 C s 35 0.241011 2 C s 354 -0.218553 13 C s 101 -0.183622 4 C s 275 0.174962 10 C s 151 -0.119701 6 F s 296 0.108292 11 F s 122 -0.104968 5 F s 155 -0.102566 6 F s Vector 30 Occ=2.000000D+00 E=-7.756465D-01 MO Center= -1.5D-01, 5.9D-02, -9.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.322891 7 C s 180 0.294079 7 C s 35 -0.253989 2 C s 354 -0.249207 13 C s 362 0.200162 13 C s 238 -0.114604 9 F s 209 -0.113183 8 F s 270 -0.111850 10 C pz 213 -0.104616 8 F s 412 0.104152 15 F s Vector 31 Occ=2.000000D+00 E=-7.337828D-01 MO Center= 4.0D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.464163 10 C s 101 -0.344840 4 C s 362 -0.314530 13 C s 354 0.241411 13 C s 43 0.219747 2 C s 267 -0.200842 10 C s 35 -0.199725 2 C s 93 0.183005 4 C s 181 -0.123928 7 C px 412 -0.098917 15 F s Vector 32 Occ=2.000000D+00 E=-6.962058D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452355 7 C s 101 0.416246 4 C s 275 0.346846 10 C s 93 -0.170317 4 C s 180 0.168146 7 C s 362 -0.156828 13 C s 43 -0.149038 2 C s 354 0.141311 13 C s 267 -0.137704 10 C s 35 0.127511 2 C s Vector 33 Occ=2.000000D+00 E=-6.636013D-01 MO Center= -2.2D-03, -9.6D-02, 4.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.283405 4 C s 188 -0.254785 7 C s 275 0.197573 10 C s 43 -0.187790 2 C s 270 0.132132 10 C pz 357 -0.117675 13 C pz 94 0.112263 4 C px 35 0.110096 2 C s 125 0.109217 5 F pz 93 -0.107385 4 C s Vector 34 Occ=2.000000D+00 E=-6.539049D-01 MO Center= 8.8D-01, -1.4D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198517 7 C s 362 -0.194464 13 C s 275 0.148988 10 C s 413 0.133991 15 F px 415 0.116897 15 F pz 268 -0.113702 10 C px 412 0.112321 15 F s 357 -0.111042 13 C pz 327 0.106294 12 F py 416 0.106805 15 F s Vector 35 Occ=2.000000D+00 E=-6.514819D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333295 7 C s 275 -0.279831 10 C s 442 0.188156 16 F px 327 -0.142732 12 F py 446 0.141312 16 F px 385 -0.136724 14 F py 356 0.134159 13 C py 438 0.130892 16 F px 355 -0.123313 13 C px 445 -0.123617 16 F s Vector 36 Occ=2.000000D+00 E=-6.406740D-01 MO Center= -3.1D-01, -4.2D-01, -2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.399817 4 C s 43 -0.277993 2 C s 211 -0.162408 8 F py 125 0.132802 5 F pz 215 -0.128765 8 F py 97 0.127826 4 C s 385 0.123589 14 F py 442 -0.120542 16 F px 182 0.115709 7 C py 207 -0.112822 8 F py Vector 37 Occ=2.000000D+00 E=-6.340005D-01 MO Center= -1.4D-01, 1.6D-01, -2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.337681 7 C s 275 -0.327285 10 C s 9 -0.130213 1 F pz 37 0.130213 2 C py 184 0.128522 7 C s 39 -0.118411 2 C s 95 -0.117218 4 C py 385 0.116177 14 F py 13 -0.105561 1 F pz 356 -0.097787 13 C py Vector 38 Occ=2.000000D+00 E=-6.309697D-01 MO Center= -3.8D-01, -2.0D-01, 8.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.183317 4 C s 96 -0.152945 4 C pz 154 0.117695 6 F pz 413 0.115924 15 F px 153 0.115311 6 F py 123 -0.107826 5 F px 355 -0.105587 13 C px 415 0.103935 15 F pz 92 -0.101406 4 C pz 188 -0.101713 7 C s Vector 39 Occ=2.000000D+00 E=-6.132243D-01 MO Center= -2.8D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.220583 10 C s 67 0.126232 3 F pz 124 -0.110233 5 F py 183 0.110639 7 C pz 327 0.109305 12 F py 154 0.106447 6 F pz 38 -0.104934 2 C pz 362 -0.102646 13 C s 68 -0.101089 3 F s 43 -0.099853 2 C s Vector 40 Occ=2.000000D+00 E=-6.088641D-01 MO Center= 6.8D-01, 2.5D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225429 11 F px 301 0.165816 11 F px 293 0.155445 11 F px 268 -0.154174 10 C px 101 -0.136887 4 C s 327 -0.134628 12 F py 300 0.125435 11 F s 275 0.117950 10 C s 43 0.110815 2 C s 264 -0.102121 10 C px Vector 41 Occ=2.000000D+00 E=-6.012546D-01 MO Center= -6.5D-02, -1.1D-01, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227760 4 C s 241 -0.183599 9 F pz 211 0.181970 8 F py 188 -0.147041 7 C s 9 0.137267 1 F pz 245 -0.134717 9 F pz 182 -0.130801 7 C py 275 -0.130691 10 C s 215 0.129927 8 F py 237 -0.126723 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893556D-01 MO Center= -8.4D-01, 7.1D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192876 2 C px 67 0.169114 3 F pz 7 0.153376 1 F px 43 -0.150273 2 C s 71 0.134604 3 F pz 11 0.129781 1 F px 32 0.130360 2 C px 39 -0.130077 2 C s 211 0.126177 8 F py 188 -0.120841 7 C s Vector 43 Occ=2.000000D+00 E=-5.872713D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197058 7 C s 9 -0.176015 1 F pz 38 0.164039 2 C pz 65 0.141176 3 F px 154 0.141406 6 F pz 275 -0.140178 10 C s 8 -0.132269 1 F py 13 -0.131820 1 F pz 96 -0.127541 4 C pz 5 -0.121052 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287514D-01 MO Center= 1.2D+00, -9.0D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.342653 10 C s 188 -0.264339 7 C s 101 0.200290 4 C s 326 0.194865 12 F px 362 -0.181148 13 C s 330 0.171368 12 F px 415 -0.163086 15 F pz 298 0.159777 11 F py 302 0.137688 11 F py 322 0.136671 12 F px Vector 45 Occ=2.000000D+00 E=-5.222358D-01 MO Center= -1.6D-03, -4.1D-01, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.209898 4 C s 444 0.168261 16 F pz 299 0.159729 11 F pz 43 -0.156338 2 C s 152 -0.155781 6 F px 448 0.152174 16 F pz 239 -0.143089 9 F px 123 -0.141580 5 F px 303 0.139001 11 F pz 127 -0.129955 5 F px Vector 46 Occ=2.000000D+00 E=-5.152604D-01 MO Center= 8.6D-02, -3.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.502461 7 C s 101 -0.322582 4 C s 275 -0.232999 10 C s 384 -0.195835 14 F px 388 -0.164285 14 F px 444 0.164587 16 F pz 328 0.145478 12 F pz 278 0.144120 10 C pz 448 0.138937 16 F pz 380 -0.136413 14 F px Vector 47 Occ=2.000000D+00 E=-5.148594D-01 MO Center= 7.1D-01, -4.3D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.219836 14 F pz 275 -0.187460 10 C s 414 -0.188303 15 F py 390 0.182715 14 F pz 443 -0.181965 16 F py 418 -0.159131 15 F py 382 0.153094 14 F pz 447 -0.151528 16 F py 444 -0.141151 16 F pz 410 -0.131311 15 F py Vector 48 Occ=2.000000D+00 E=-5.066478D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191984 14 F px 153 0.170774 6 F py 388 0.164651 14 F px 157 0.147968 6 F py 8 0.139058 1 F py 380 0.134147 14 F px 12 0.122615 1 F py 149 0.118834 6 F py 124 0.113242 5 F py 212 0.110362 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014448D-01 MO Center= -5.4D-02, 3.0D-01, 8.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412899 4 C s 188 -0.404299 7 C s 328 0.236016 12 F pz 189 0.210818 7 C px 332 0.208832 12 F pz 102 0.179373 4 C px 324 0.165127 12 F pz 124 -0.158594 5 F py 123 0.136357 5 F px 8 -0.134526 1 F py Vector 50 Occ=2.000000D+00 E=-4.927061D-01 MO Center= 1.2D-01, 7.8D-02, 9.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.274642 7 C s 101 -0.198143 4 C s 66 -0.159315 3 F py 210 0.153289 8 F px 328 -0.147430 12 F pz 70 -0.140135 3 F py 332 -0.130302 12 F pz 214 0.129074 8 F px 443 -0.113339 16 F py 386 -0.111838 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875472D-01 MO Center= -8.3D-01, -4.0D-01, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.487549 10 C s 188 -0.397856 7 C s 101 0.331989 4 C s 362 -0.254050 13 C s 123 -0.197270 5 F px 152 0.194343 6 F px 153 -0.176793 6 F py 127 -0.174573 5 F px 156 0.164095 6 F px 157 -0.153734 6 F py Vector 52 Occ=2.000000D+00 E=-4.848046D-01 MO Center= 6.0D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.553618 4 C s 43 -0.305369 2 C s 299 -0.227505 11 F pz 239 -0.217572 9 F px 275 -0.202224 10 C s 303 -0.199219 11 F pz 243 -0.189313 9 F px 295 -0.158911 11 F pz 235 -0.152188 9 F px 444 -0.145285 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802682D-01 MO Center= 1.9D-01, -7.1D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.374441 10 C s 188 -0.294813 7 C s 386 -0.165406 14 F pz 413 -0.159357 15 F px 390 -0.152674 14 F pz 414 -0.141216 15 F py 212 0.140262 8 F pz 216 0.129338 8 F pz 417 -0.129161 15 F px 65 -0.126273 3 F px Vector 54 Occ=2.000000D+00 E=-4.739684D-01 MO Center= 4.1D-01, -2.7D-01, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.261275 10 C s 210 0.209655 8 F px 188 -0.189665 7 C s 214 0.179355 8 F px 362 -0.154746 13 C s 443 0.148030 16 F py 206 0.146288 8 F px 239 -0.130291 9 F px 447 0.128553 16 F py 386 0.123925 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715415D-01 MO Center= -1.1D-01, 4.8D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188057 1 F px 275 0.181816 10 C s 11 0.163523 1 F px 413 0.162784 15 F px 65 -0.150163 3 F px 417 0.138149 15 F px 69 -0.133746 3 F px 3 0.131282 1 F px 299 -0.123777 11 F pz 444 0.122620 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657327D-01 MO Center= -5.0D-02, -3.2D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364040 7 C s 152 -0.156208 6 F px 210 0.150601 8 F px 156 -0.137866 6 F px 153 -0.136012 6 F py 241 -0.134527 9 F pz 101 -0.132718 4 C s 214 0.130028 8 F px 326 0.128276 12 F px 157 -0.122053 6 F py Vector 57 Occ=2.000000D+00 E=-4.638351D-01 MO Center= 5.3D-01, -2.3D-01, 2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228583 11 F py 302 0.203232 11 F py 188 0.178429 7 C s 275 -0.173948 10 C s 414 -0.165950 15 F py 294 0.159510 11 F py 152 0.146612 6 F px 418 -0.146387 15 F py 125 -0.134715 5 F pz 156 0.132512 6 F px Vector 58 Occ=2.000000D+00 E=-4.577713D-01 MO Center= 5.8D-01, -2.2D-01, -7.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.205423 4 C s 326 0.202706 12 F px 330 0.184215 12 F px 240 -0.178725 9 F py 298 -0.163279 11 F py 244 -0.158429 9 F py 302 -0.143932 11 F py 322 0.142025 12 F px 43 -0.132815 2 C s 210 -0.131573 8 F px Vector 59 Occ=2.000000D+00 E=-4.575252D-01 MO Center= 1.3D-01, 1.1D-01, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.475972 10 C s 188 -0.203279 7 C s 212 -0.203831 8 F pz 240 0.194417 9 F py 362 -0.181776 13 C s 216 -0.180211 8 F pz 244 0.171290 9 F py 326 0.155261 12 F px 208 -0.142585 8 F pz 101 0.136938 4 C s Vector 60 Occ=2.000000D+00 E=-4.531562D-01 MO Center= 2.4D-01, -1.1D-02, 6.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.220337 7 C s 101 0.210948 4 C s 384 0.185416 14 F px 414 0.169200 15 F py 388 0.165719 14 F px 443 -0.154677 16 F py 418 0.150809 15 F py 447 -0.141905 16 F py 66 -0.139915 3 F py 380 0.129158 14 F px Vector 61 Occ=2.000000D+00 E=-4.502954D-01 MO Center= -4.4D-01, 1.5D-01, 1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.260355 4 C s 188 -0.192018 7 C s 275 0.161003 10 C s 362 -0.156826 13 C s 414 0.143650 15 F py 444 -0.135068 16 F pz 418 0.129312 15 F py 65 0.124667 3 F px 212 0.124941 8 F pz 448 -0.121790 16 F pz Vector 62 Occ=2.000000D+00 E=-4.469043D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221521 3 F pz 8 0.203811 1 F py 71 -0.194572 3 F pz 9 -0.185176 1 F pz 12 0.182521 1 F py 13 -0.160824 1 F pz 63 -0.153465 3 F pz 4 0.142874 1 F py 66 -0.142552 3 F py 153 -0.132661 6 F py Vector 63 Occ=2.000000D+00 E=-4.302573D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.194078 10 C s 7 0.157551 1 F px 239 -0.144590 9 F px 101 -0.141488 4 C s 11 0.137905 1 F px 123 0.138081 5 F px 243 -0.135040 9 F px 444 0.129694 16 F pz 127 0.121597 5 F px 65 0.116466 3 F px Vector 64 Occ=2.000000D+00 E=-3.980850D-01 MO Center= 2.9D-01, 2.3D-01, 4.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172724 10 C pz 328 -0.160331 12 F pz 299 -0.153155 11 F pz 332 -0.152530 12 F pz 303 -0.150247 11 F pz 362 0.126429 13 C s 188 -0.124948 7 C s 357 -0.119437 13 C pz 266 0.117669 10 C pz 65 -0.115019 3 F px Vector 65 Occ=2.000000D+00 E=-3.769300D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190462 4 C s 43 -0.164227 2 C s 181 -0.150720 7 C px 94 0.143231 4 C px 95 -0.139260 4 C py 65 0.121446 3 F px 99 -0.120175 4 C py 7 0.118679 1 F px 239 0.116044 9 F px 466 0.115214 17 H s Vector 66 Occ=0.000000D+00 E=-1.586523D-02 MO Center= -1.2D+00, 8.9D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.493072 4 C s 43 -2.631885 2 C s 468 1.910618 17 H s 188 -1.759038 7 C s 275 -1.384601 10 C s 362 0.827977 13 C s 189 0.762359 7 C px 102 0.754356 4 C px 45 0.594801 2 C py 467 0.528852 17 H s Vector 67 Occ=0.000000D+00 E=-1.269474D-02 MO Center= -1.6D-01, -1.7D-01, -6.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.184748 2 C s 362 1.858733 13 C s 101 -1.429636 4 C s 188 -1.386233 7 C s 275 -1.006580 10 C s 103 -0.678284 4 C py 278 -0.600311 10 C pz 45 -0.523887 2 C py 184 0.509684 7 C s 365 -0.470453 13 C pz Vector 68 Occ=0.000000D+00 E=-4.478018D-03 MO Center= -2.5D+00, -4.4D-03, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.944295 17 H s 43 -2.494515 2 C s 188 -1.530504 7 C s 101 1.265361 4 C s 44 1.171293 2 C px 362 0.784188 13 C s 39 -0.552677 2 C s 190 -0.546883 7 C py 275 -0.536434 10 C s 467 0.525988 17 H s Vector 69 Occ=0.000000D+00 E= 1.176007D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.283731 10 C s 362 -3.055665 13 C s 43 -2.429871 2 C s 188 -1.503320 7 C s 358 -1.491446 13 C s 276 -1.378439 10 C px 277 -0.840580 10 C py 420 0.776401 15 F s 189 -0.700871 7 C px 468 0.618689 17 H s Vector 70 Occ=0.000000D+00 E= 3.085359D-02 MO Center= -5.7D-01, -8.4D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.001884 4 C s 43 -4.523177 2 C s 103 1.872972 4 C py 102 1.378048 4 C px 45 1.349466 2 C py 44 -1.264768 2 C px 362 -1.155894 13 C s 191 1.111114 7 C pz 184 -0.680429 7 C s 275 -0.672339 10 C s Vector 71 Occ=0.000000D+00 E= 3.678677D-02 MO Center= -9.3D-01, 7.9D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.540886 4 C s 188 -4.943878 7 C s 43 -1.979734 2 C s 362 1.829171 13 C s 45 1.503336 2 C py 190 -1.260527 7 C py 103 1.205308 4 C py 39 1.166561 2 C s 358 1.050154 13 C s 72 -0.988624 3 F s Vector 72 Occ=0.000000D+00 E= 4.079495D-02 MO Center= 6.5D-01, -8.9D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.376245 13 C s 275 6.930011 10 C s 188 4.928108 7 C s 101 -3.801396 4 C s 365 3.127047 13 C pz 278 2.658301 10 C pz 358 1.631557 13 C s 190 1.578351 7 C py 277 -1.304254 10 C py 276 -1.293068 10 C px Vector 73 Occ=0.000000D+00 E= 5.049878D-02 MO Center= 1.2D-01, -1.7D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.835538 10 C s 188 -9.191956 7 C s 43 8.489020 2 C s 101 -4.602720 4 C s 362 -3.422751 13 C s 103 -3.387804 4 C py 191 -2.929611 7 C pz 276 -2.265762 10 C px 45 -1.971942 2 C py 364 -1.508287 13 C py Vector 74 Occ=0.000000D+00 E= 5.199386D-02 MO Center= 4.5D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.497622 10 C s 101 6.409911 4 C s 43 -5.531354 2 C s 362 3.526688 13 C s 103 2.026873 4 C py 276 1.607380 10 C px 277 1.605450 10 C py 363 1.482445 13 C px 468 1.430177 17 H s 191 1.214373 7 C pz Vector 75 Occ=0.000000D+00 E= 6.571211D-02 MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.417490 10 C s 362 -3.951573 13 C s 276 -2.185666 10 C px 101 -1.741915 4 C s 189 -1.663814 7 C px 102 -1.604056 4 C px 188 1.221766 7 C s 45 1.188337 2 C py 271 -1.034058 10 C s 365 1.037137 13 C pz Vector 76 Occ=0.000000D+00 E= 6.877347D-02 MO Center= 7.7D-02, -5.8D-01, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.968731 7 C s 101 -17.652154 4 C s 275 -14.066193 10 C s 43 7.229406 2 C s 102 -4.145388 4 C px 362 3.969385 13 C s 276 3.618740 10 C px 190 3.334402 7 C py 103 -2.985303 4 C py 191 2.929887 7 C pz Vector 77 Occ=0.000000D+00 E= 7.276969D-02 MO Center= -4.5D-01, -4.4D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.624387 4 C s 188 -8.111912 7 C s 275 7.216953 10 C s 43 -4.621450 2 C s 362 -4.632976 13 C s 104 2.997782 4 C pz 191 -2.654779 7 C pz 103 2.024144 4 C py 102 1.721285 4 C px 365 1.629837 13 C pz Vector 78 Occ=0.000000D+00 E= 7.619315D-02 MO Center= -4.1D-01, 3.6D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.963120 4 C s 43 -14.338306 2 C s 188 -8.512053 7 C s 103 4.104682 4 C py 45 3.263882 2 C py 275 2.998034 10 C s 468 2.972789 17 H s 190 -1.996771 7 C py 364 -1.685461 13 C py 276 -1.637671 10 C px Vector 79 Occ=0.000000D+00 E= 9.000516D-02 MO Center= 1.4D-01, -5.7D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.110846 2 C s 104 1.761173 4 C pz 275 -1.727207 10 C s 276 1.727383 10 C px 363 -1.609724 13 C px 190 -1.402280 7 C py 102 1.352202 4 C px 364 1.286103 13 C py 46 -1.215537 2 C pz 191 1.098522 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610615D-02 MO Center= 7.7D-02, -6.4D-02, 4.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.030495 2 C s 188 -3.937287 7 C s 362 3.204197 13 C s 468 -2.866749 17 H s 277 -2.819047 10 C py 101 -2.373670 4 C s 275 2.130335 10 C s 365 -1.955804 13 C pz 184 -1.879236 7 C s 45 -1.732731 2 C py Vector 81 Occ=0.000000D+00 E= 9.893287D-02 MO Center= -3.2D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.810339 2 C s 275 -4.713728 10 C s 362 3.557051 13 C s 277 3.347348 10 C py 101 -3.236602 4 C s 191 2.786828 7 C pz 45 -2.536296 2 C py 102 2.491029 4 C px 104 -2.054255 4 C pz 189 2.003196 7 C px Vector 82 Occ=0.000000D+00 E= 1.032910D-01 MO Center= -6.4D-01, 3.5D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.951899 4 C s 275 -9.074451 10 C s 44 -4.764176 2 C px 102 4.615378 4 C px 468 -4.065580 17 H s 276 2.709256 10 C px 277 2.573282 10 C py 188 2.285611 7 C s 278 2.150688 10 C pz 190 1.381285 7 C py Vector 83 Occ=0.000000D+00 E= 1.059705D-01 MO Center= -9.8D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.721558 4 C s 188 -11.692862 7 C s 43 -10.259692 2 C s 275 -4.759485 10 C s 102 4.596905 4 C px 468 4.285483 17 H s 189 3.790826 7 C px 276 2.569809 10 C px 278 2.318615 10 C pz 362 2.204992 13 C s Vector 84 Occ=0.000000D+00 E= 1.102324D-01 MO Center= -6.3D-01, 1.6D-01, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.114430 10 C s 362 -12.094823 13 C s 188 -6.561898 7 C s 468 -4.678856 17 H s 365 3.926639 13 C pz 104 -2.931829 4 C pz 101 2.738908 4 C s 44 -2.342516 2 C px 102 -2.335806 4 C px 271 2.045953 10 C s Vector 85 Occ=0.000000D+00 E= 1.160544D-01 MO Center= -8.1D-01, 2.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.341498 10 C s 188 -3.618792 7 C s 362 -2.620926 13 C s 103 -2.528168 4 C py 468 2.179590 17 H s 278 -2.042135 10 C pz 101 -1.763110 4 C s 277 -1.616125 10 C py 365 1.597537 13 C pz 276 -1.510653 10 C px Vector 86 Occ=0.000000D+00 E= 1.185096D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.990214 4 C s 43 -11.088910 2 C s 45 4.667169 2 C py 468 -3.973481 17 H s 103 3.620270 4 C py 102 -3.498015 4 C px 362 3.377592 13 C s 44 -3.320286 2 C px 46 -2.292035 2 C pz 276 -1.419714 10 C px Vector 87 Occ=0.000000D+00 E= 1.289082D-01 MO Center= 2.9D-01, 9.1D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.134232 10 C s 188 -22.910034 7 C s 362 -21.562692 13 C s 101 20.048277 4 C s 43 -12.755038 2 C s 191 -7.163777 7 C pz 278 6.602310 10 C pz 276 -4.821639 10 C px 365 4.840669 13 C pz 190 -4.778776 7 C py Vector 88 Occ=0.000000D+00 E= 1.413606D-01 MO Center= 4.4D-01, -1.0D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.980501 4 C s 188 -16.422585 7 C s 189 14.035047 7 C px 275 -8.329616 10 C s 102 6.473637 4 C px 43 -4.900267 2 C s 278 3.853811 10 C pz 276 -3.757923 10 C px 44 -3.164743 2 C px 190 2.979072 7 C py Vector 89 Occ=0.000000D+00 E= 1.500067D-01 MO Center= -6.8D-02, -1.5D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.306142 7 C s 275 -40.336624 10 C s 101 -14.272212 4 C s 278 11.021960 10 C pz 191 10.031907 7 C pz 102 -9.914224 4 C px 43 -9.396177 2 C s 276 8.434414 10 C px 190 6.125194 7 C py 104 -5.191097 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569707D-01 MO Center= 2.4D-01, -1.7D-02, 8.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.215480 13 C s 43 -17.086503 2 C s 278 -12.346884 10 C pz 189 -10.719426 7 C px 102 -8.675638 4 C px 103 8.276421 4 C py 275 -7.461966 10 C s 365 -5.388209 13 C pz 190 -5.202923 7 C py 45 4.589876 2 C py Vector 91 Occ=0.000000D+00 E= 1.595541D-01 MO Center= 6.2D-01, -1.8D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.531269 4 C s 275 -35.178114 10 C s 188 -18.653166 7 C s 362 17.113528 13 C s 189 11.590004 7 C px 277 7.548670 10 C py 102 7.460920 4 C px 43 -7.293527 2 C s 191 6.394265 7 C pz 190 -5.896011 7 C py Vector 92 Occ=0.000000D+00 E= 1.652613D-01 MO Center= 3.9D-01, -1.2D-02, 9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.947544 2 C s 275 -18.391066 10 C s 188 14.098971 7 C s 278 11.467704 10 C pz 189 9.758085 7 C px 362 -9.714567 13 C s 103 -8.245035 4 C py 191 6.763708 7 C pz 102 6.440305 4 C px 101 -5.951351 4 C s Vector 93 Occ=0.000000D+00 E= 1.716012D-01 MO Center= -4.6D-01, -2.8D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.776095 2 C s 188 -29.074523 7 C s 101 -20.150403 4 C s 362 14.554909 13 C s 103 -11.554352 4 C py 191 -6.691357 7 C pz 45 -6.330428 2 C py 365 -4.358056 13 C pz 189 4.285804 7 C px 102 3.977446 4 C px Vector 94 Occ=0.000000D+00 E= 1.816373D-01 MO Center= 1.3D-01, -1.7D-01, 4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.832407 7 C s 101 -16.851481 4 C s 362 -13.152612 13 C s 43 8.053619 2 C s 278 6.543902 10 C pz 103 -3.918132 4 C py 190 3.294362 7 C py 365 3.261182 13 C pz 191 1.626381 7 C pz 45 -1.572939 2 C py Vector 95 Occ=0.000000D+00 E= 1.858316D-01 MO Center= -3.4D-01, 3.4D-01, 6.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.407983 13 C s 43 -14.300840 2 C s 188 10.876127 7 C s 189 -9.905449 7 C px 102 -9.346291 4 C px 101 -9.167724 4 C s 278 -9.141896 10 C pz 275 -7.545129 10 C s 103 6.167354 4 C py 365 -5.287157 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879026D-01 MO Center= -1.3D-01, 2.1D-01, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.334444 10 C s 188 -26.112161 7 C s 362 -24.728782 13 C s 101 24.357915 4 C s 43 -10.918394 2 C s 276 -7.558366 10 C px 365 6.122816 13 C pz 44 -4.403086 2 C px 191 -3.652095 7 C pz 102 2.933056 4 C px Vector 97 Occ=0.000000D+00 E= 1.997694D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.626819 4 C s 43 -30.323620 2 C s 188 -25.809220 7 C s 362 8.964764 13 C s 103 8.816395 4 C py 45 6.493716 2 C py 102 6.080127 4 C px 275 -5.980006 10 C s 278 -4.875659 10 C pz 189 3.736034 7 C px Vector 98 Occ=0.000000D+00 E= 2.090547D-01 MO Center= -8.3D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.165951 4 C s 43 -12.343040 2 C s 188 -10.119964 7 C s 189 4.843442 7 C px 102 4.706045 4 C px 468 4.424105 17 H s 39 -4.210849 2 C s 467 3.291405 17 H s 362 -3.122224 13 C s 184 -2.812778 7 C s Vector 99 Occ=0.000000D+00 E= 2.167536D-01 MO Center= 8.9D-01, -3.1D-01, 6.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.633783 10 C s 188 -21.273251 7 C s 362 -19.596386 13 C s 43 11.854632 2 C s 276 -5.396543 10 C px 103 -5.299739 4 C py 365 4.222010 13 C pz 278 4.139462 10 C pz 277 -3.791183 10 C py 102 3.556434 4 C px Vector 100 Occ=0.000000D+00 E= 2.213454D-01 MO Center= -5.4D-01, 5.0D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.757717 4 C s 188 -4.346991 7 C s 43 -2.836350 2 C s 271 -2.463066 10 C s 102 2.070584 4 C px 189 2.052492 7 C px 358 1.838636 13 C s 159 -1.647691 6 F s 44 -1.434664 2 C px 100 -1.414042 4 C pz Vector 101 Occ=0.000000D+00 E= 2.309245D-01 MO Center= 4.5D-01, -1.9D-01, -9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.168705 7 C s 101 -27.911495 4 C s 275 -22.658253 10 C s 43 13.184553 2 C s 191 5.516843 7 C pz 278 4.191523 10 C pz 190 3.991755 7 C py 102 -3.910999 4 C px 103 -3.288668 4 C py 271 -2.740626 10 C s Vector 102 Occ=0.000000D+00 E= 2.334558D-01 MO Center= -2.2D-01, 1.7D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.675040 4 C s 43 -11.521043 2 C s 275 -8.069126 10 C s 189 5.058369 7 C px 188 -4.217100 7 C s 102 3.220006 4 C px 358 3.174420 13 C s 191 2.986934 7 C pz 45 2.928964 2 C py 271 -2.453506 10 C s Vector 103 Occ=0.000000D+00 E= 2.389961D-01 MO Center= -3.6D-01, -4.0D-02, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.830484 7 C s 275 10.472498 10 C s 101 -8.673801 4 C s 362 -8.407399 13 C s 97 -6.407506 4 C s 189 -5.402184 7 C px 39 5.095362 2 C s 43 -4.762146 2 C s 102 -3.380577 4 C px 365 2.310641 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455300D-01 MO Center= 3.5D-01, -1.3D-01, 1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.663373 10 C s 362 -13.453303 13 C s 358 8.387045 13 C s 188 7.647435 7 C s 365 4.007176 13 C pz 101 -3.600738 4 C s 43 -3.487773 2 C s 276 -3.439637 10 C px 278 3.174287 10 C pz 189 -2.845773 7 C px Vector 105 Occ=0.000000D+00 E= 2.498162D-01 MO Center= -1.4D-01, 5.9D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.876109 4 C s 275 -13.000912 10 C s 43 -11.708943 2 C s 189 5.891358 7 C px 188 -4.756626 7 C s 358 -3.880366 13 C s 277 3.685411 10 C py 103 3.627276 4 C py 191 3.618170 7 C pz 102 3.538149 4 C px Vector 106 Occ=0.000000D+00 E= 2.510174D-01 MO Center= 3.0D-02, 9.7D-02, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.570356 2 C s 101 -9.529257 4 C s 188 -8.968428 7 C s 275 8.548770 10 C s 358 -3.031972 13 C s 103 -2.548280 4 C py 97 2.463302 4 C s 278 -2.450946 10 C pz 45 -2.290423 2 C py 276 -2.159508 10 C px Vector 107 Occ=0.000000D+00 E= 2.637261D-01 MO Center= -7.6D-02, -5.4D-01, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.125918 4 C s 188 -9.789212 7 C s 43 -8.680041 2 C s 358 6.304929 13 C s 184 -4.957222 7 C s 275 -4.323990 10 C s 189 3.583621 7 C px 102 3.560843 4 C px 97 -3.249087 4 C s 246 2.362228 9 F s Vector 108 Occ=0.000000D+00 E= 2.711003D-01 MO Center= 4.8D-01, -4.4D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.510537 4 C s 188 -18.333878 7 C s 43 -15.303654 2 C s 275 12.029208 10 C s 362 -8.110367 13 C s 184 6.633216 7 C s 189 4.612312 7 C px 102 4.261052 4 C px 103 3.589701 4 C py 45 3.286685 2 C py Vector 109 Occ=0.000000D+00 E= 2.741260D-01 MO Center= 6.3D-01, 6.2D-01, -4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.719471 7 C s 101 -15.329134 4 C s 275 -10.811551 10 C s 43 7.086026 2 C s 271 6.638187 10 C s 362 3.972533 13 C s 276 2.909523 10 C px 39 -2.758629 2 C s 304 -2.496180 11 F s 97 -2.409410 4 C s Vector 110 Occ=0.000000D+00 E= 2.798279D-01 MO Center= -6.1D-02, -3.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.550115 10 C s 362 -18.816152 13 C s 101 -11.582111 4 C s 188 -6.242879 7 C s 365 5.462120 13 C pz 191 -5.388559 7 C pz 276 -5.053451 10 C px 189 -4.978146 7 C px 277 -4.333279 10 C py 358 3.859434 13 C s Vector 111 Occ=0.000000D+00 E= 2.931794D-01 MO Center= 1.2D-02, 3.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.708632 4 C s 188 -19.460684 7 C s 275 -14.210476 10 C s 189 8.466437 7 C px 39 -8.422514 2 C s 102 6.691518 4 C px 468 4.862773 17 H s 271 -4.583354 10 C s 44 4.240916 2 C px 304 3.483502 11 F s Vector 112 Occ=0.000000D+00 E= 3.030132D-01 MO Center= -4.0D-01, -3.1D-01, -2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.721185 7 C s 275 -18.085266 10 C s 101 -12.579184 4 C s 191 6.314206 7 C pz 278 5.275173 10 C pz 102 -4.389744 4 C px 362 -4.316032 13 C s 276 4.244854 10 C px 190 4.070147 7 C py 97 3.863487 4 C s Vector 113 Occ=0.000000D+00 E= 3.088065D-01 MO Center= 3.7D-02, -3.5D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.263690 7 C s 275 -16.641930 10 C s 101 14.751630 4 C s 43 -8.649005 2 C s 191 5.988387 7 C pz 97 5.742764 4 C s 184 -4.300393 7 C s 278 4.274834 10 C pz 271 4.057410 10 C s 103 4.014372 4 C py Vector 114 Occ=0.000000D+00 E= 3.148661D-01 MO Center= 1.3D-01, -4.3D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.541495 7 C s 275 -8.134614 10 C s 184 3.529835 7 C s 191 3.315837 7 C pz 101 -3.142533 4 C s 190 2.845647 7 C py 43 -2.827169 2 C s 189 -2.825705 7 C px 246 -2.188372 9 F s 358 -2.138193 13 C s Vector 115 Occ=0.000000D+00 E= 3.173809D-01 MO Center= 4.0D-01, 3.8D-01, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.906182 10 C s 101 -4.743771 4 C s 276 -3.842941 10 C px 362 -3.105467 13 C s 358 3.035130 13 C s 39 -2.840759 2 C s 102 -2.284490 4 C px 104 -2.246970 4 C pz 184 2.238612 7 C s 72 1.851993 3 F s Vector 116 Occ=0.000000D+00 E= 3.211253D-01 MO Center= 7.5D-01, 3.1D-01, 8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.046825 10 C s 101 -8.203144 4 C s 362 -4.522035 13 C s 276 -3.856324 10 C px 188 3.440754 7 C s 184 -3.348479 7 C s 189 -3.176879 7 C px 391 -2.602345 14 F s 271 2.218609 10 C s 333 -2.187215 12 F s Vector 117 Occ=0.000000D+00 E= 3.274746D-01 MO Center= 5.3D-01, 2.8D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.512531 13 C s 44 -2.917899 2 C px 184 2.173957 7 C s 275 -2.142922 10 C s 468 -2.114308 17 H s 39 2.044434 2 C s 97 -1.947502 4 C s 101 1.768658 4 C s 190 1.702973 7 C py 103 -1.596825 4 C py Vector 118 Occ=0.000000D+00 E= 3.303733D-01 MO Center= 2.0D-01, -3.9D-01, 7.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.615330 4 C s 188 4.800589 7 C s 43 -3.749607 2 C s 362 -3.639596 13 C s 275 -3.567489 10 C s 278 2.916987 10 C pz 102 2.431180 4 C px 39 -1.746431 2 C s 191 1.637357 7 C pz 271 1.644892 10 C s Vector 119 Occ=0.000000D+00 E= 3.347805D-01 MO Center= 4.5D-01, 1.5D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.921121 4 C s 362 -8.613772 13 C s 278 6.548555 10 C pz 102 4.014019 4 C px 189 3.329788 7 C px 43 -3.188486 2 C s 97 3.152670 4 C s 271 -2.606676 10 C s 159 -2.376035 6 F s 190 2.193308 7 C py Vector 120 Occ=0.000000D+00 E= 3.402932D-01 MO Center= -2.0D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.384458 13 C s 275 13.300493 10 C s 188 6.070055 7 C s 101 -4.611316 4 C s 278 3.920169 10 C pz 102 -3.703103 4 C px 277 -3.138190 10 C py 365 2.849225 13 C pz 304 -2.343657 11 F s 276 -2.158131 10 C px Vector 121 Occ=0.000000D+00 E= 3.515961D-01 MO Center= -5.4D-01, -5.4D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.268136 2 C s 101 -10.275382 4 C s 275 -4.321194 10 C s 188 3.648115 7 C s 103 -3.470056 4 C py 102 3.418156 4 C px 39 2.605025 2 C s 45 -2.519863 2 C py 278 1.989018 10 C pz 362 -1.959774 13 C s Vector 122 Occ=0.000000D+00 E= 3.545100D-01 MO Center= -2.2D-01, 4.1D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.454995 13 C s 97 3.280788 4 C s 14 2.624160 1 F s 44 -2.483178 2 C px 468 -2.318601 17 H s 104 -2.167564 4 C pz 278 -2.122568 10 C pz 102 -1.982484 4 C px 43 -1.968441 2 C s 358 1.612870 13 C s Vector 123 Occ=0.000000D+00 E= 3.559347D-01 MO Center= -2.8D-01, 8.2D-01, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.688993 2 C s 101 -3.481931 4 C s 271 2.915160 10 C s 102 -2.413065 4 C px 72 -1.945580 3 F s 449 1.804229 16 F s 217 1.770567 8 F s 190 1.701296 7 C py 44 1.660380 2 C px 191 -1.636639 7 C pz Vector 124 Occ=0.000000D+00 E= 3.613141D-01 MO Center= 1.6D-02, -4.1D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.450896 7 C pz 189 4.303488 7 C px 43 3.889235 2 C s 101 -3.191257 4 C s 104 -2.424441 4 C pz 130 2.218398 5 F s 333 -2.078355 12 F s 103 -2.052715 4 C py 276 -1.764358 10 C px 102 1.703927 4 C px Vector 125 Occ=0.000000D+00 E= 3.671617D-01 MO Center= -1.1D-02, -5.6D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.105138 10 C s 101 6.808270 4 C s 188 -6.296241 7 C s 43 -4.156511 2 C s 102 -3.717663 4 C px 190 -3.720026 7 C py 278 3.667104 10 C pz 362 -3.658086 13 C s 103 3.001001 4 C py 39 2.622092 2 C s Vector 126 Occ=0.000000D+00 E= 3.722078D-01 MO Center= -5.3D-02, 8.0D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.572319 2 C s 101 -10.556053 4 C s 103 -4.893999 4 C py 277 -4.575707 10 C py 39 4.486427 2 C s 97 -4.462526 4 C s 278 -3.882267 10 C pz 275 3.087733 10 C s 364 3.006118 13 C py 189 -2.352816 7 C px Vector 127 Occ=0.000000D+00 E= 3.744590D-01 MO Center= -9.4D-01, 6.5D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.396834 13 C s 43 -7.871443 2 C s 275 -4.882035 10 C s 468 4.128312 17 H s 97 -3.725385 4 C s 184 2.729019 7 C s 358 -2.599356 13 C s 365 -2.527178 13 C pz 190 2.429708 7 C py 217 -2.244520 8 F s Vector 128 Occ=0.000000D+00 E= 3.837965D-01 MO Center= -1.4D-01, 1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.816764 10 C s 362 -7.367413 13 C s 104 6.033405 4 C pz 276 -5.819087 10 C px 43 -5.314723 2 C s 188 -4.514600 7 C s 101 4.478085 4 C s 184 -4.351048 7 C s 191 -3.937528 7 C pz 271 2.782641 10 C s Vector 129 Occ=0.000000D+00 E= 3.881032D-01 MO Center= 6.2D-02, 2.1D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.275533 2 C s 189 6.262654 7 C px 101 -6.139190 4 C s 362 -5.972868 13 C s 278 4.826197 10 C pz 103 -4.580717 4 C py 39 3.929906 2 C s 104 -3.937958 4 C pz 190 2.938123 7 C py 276 -2.772679 10 C px Vector 130 Occ=0.000000D+00 E= 3.927115D-01 MO Center= -4.9D-01, 4.0D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.893518 4 C s 43 -17.688010 2 C s 275 -8.007412 10 C s 271 4.039150 10 C s 189 3.927630 7 C px 358 -3.738131 13 C s 362 -3.476349 13 C s 102 3.430950 4 C px 420 3.442117 15 F s 39 3.123891 2 C s Vector 131 Occ=0.000000D+00 E= 4.048494D-01 MO Center= 1.2D-01, -3.8D-01, 8.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.447922 7 C s 43 -17.619263 2 C s 362 -12.219610 13 C s 189 -7.867536 7 C px 103 6.980503 4 C py 102 -6.699876 4 C px 101 -6.062987 4 C s 191 5.360030 7 C pz 365 3.565391 13 C pz 45 3.469059 2 C py Vector 132 Occ=0.000000D+00 E= 4.076235D-01 MO Center= 6.3D-02, -2.3D-02, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.735509 10 C s 188 -19.410119 7 C s 278 -11.845112 10 C pz 189 -11.371733 7 C px 190 -8.531016 7 C py 101 -6.271196 4 C s 191 -5.903735 7 C pz 103 5.461645 4 C py 43 -4.221739 2 C s 104 3.246066 4 C pz Vector 133 Occ=0.000000D+00 E= 4.142249D-01 MO Center= -5.3D-03, 2.2D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.242323 7 C s 275 -31.867445 10 C s 101 -20.373774 4 C s 43 16.390856 2 C s 362 12.435733 13 C s 191 7.490123 7 C pz 276 4.342627 10 C px 72 -3.733727 3 F s 45 -3.434302 2 C py 277 3.243359 10 C py Vector 134 Occ=0.000000D+00 E= 4.175507D-01 MO Center= 1.5D-01, 1.2D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.885025 4 C s 188 -37.229706 7 C s 43 -17.686590 2 C s 362 12.164030 13 C s 275 -9.791784 10 C s 189 9.062760 7 C px 102 7.442257 4 C px 278 -6.576142 10 C pz 103 6.321716 4 C py 190 -5.278128 7 C py Vector 135 Occ=0.000000D+00 E= 4.227252D-01 MO Center= 3.3D-01, -4.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.320807 7 C s 101 -24.226929 4 C s 43 9.464218 2 C s 275 -9.495877 10 C s 271 6.474720 10 C s 190 5.681963 7 C py 103 -4.864569 4 C py 304 -4.176038 11 F s 184 -3.824013 7 C s 189 -3.735611 7 C px Vector 136 Occ=0.000000D+00 E= 4.296787D-01 MO Center= 3.7D-01, -1.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.491728 7 C s 101 -20.930729 4 C s 275 -20.210066 10 C s 43 5.498868 2 C s 276 5.356881 10 C px 278 4.955854 10 C pz 358 -4.563937 13 C s 102 -4.458284 4 C px 449 4.242663 16 F s 97 3.874014 4 C s Vector 137 Occ=0.000000D+00 E= 4.418182D-01 MO Center= 3.3D-01, -1.5D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -53.460460 10 C s 188 49.878896 7 C s 362 32.224682 13 C s 43 -17.436812 2 C s 102 -10.853002 4 C px 101 -10.103735 4 C s 276 9.121623 10 C px 103 8.810713 4 C py 189 -8.219393 7 C px 365 -7.165495 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424296D-01 MO Center= -4.3D-01, -5.5D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.065311 4 C s 188 -23.169082 7 C s 362 -11.358662 13 C s 189 8.330386 7 C px 102 7.546328 4 C px 184 6.237855 7 C s 97 -5.971473 4 C s 278 4.703310 10 C pz 365 3.226947 13 C pz 14 -3.170192 1 F s Vector 139 Occ=0.000000D+00 E= 4.523310D-01 MO Center= 2.5D-01, 8.7D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.855991 10 C s 188 -27.827267 7 C s 362 -23.091342 13 C s 43 11.871922 2 C s 101 -10.489382 4 C s 191 -7.657035 7 C pz 276 -6.136356 10 C px 365 5.197381 13 C pz 277 -4.989652 10 C py 103 -4.147189 4 C py Vector 140 Occ=0.000000D+00 E= 4.616521D-01 MO Center= 3.9D-01, -7.1D-02, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 59.426602 10 C s 188 -40.368016 7 C s 43 -17.451439 2 C s 191 -12.397124 7 C pz 101 11.762917 4 C s 189 -9.820296 7 C px 276 -8.721000 10 C px 278 -8.757452 10 C pz 362 -7.212516 13 C s 277 -6.067739 10 C py Vector 141 Occ=0.000000D+00 E= 4.671556D-01 MO Center= 2.5D-02, 7.8D-02, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.489864 10 C s 101 19.813901 4 C s 362 -16.494020 13 C s 188 -11.463194 7 C s 184 -9.795213 7 C s 43 -7.032831 2 C s 102 4.484678 4 C px 358 4.446080 13 C s 72 -4.110329 3 F s 39 4.083877 2 C s Vector 142 Occ=0.000000D+00 E= 4.791387D-01 MO Center= -1.9D-01, -1.6D-01, -9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.733709 7 C s 101 -19.575399 4 C s 275 11.359127 10 C s 97 -10.216642 4 C s 184 9.669984 7 C s 102 -6.410002 4 C px 246 -6.304331 9 F s 362 -6.042290 13 C s 189 -5.812223 7 C px 159 4.901054 6 F s Vector 143 Occ=0.000000D+00 E= 4.902900D-01 MO Center= 6.1D-01, -1.9D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.080242 7 C s 362 -26.430160 13 C s 101 -24.475142 4 C s 275 22.790367 10 C s 278 10.081106 10 C pz 43 8.171254 2 C s 184 7.963417 7 C s 97 -7.252051 4 C s 190 6.342942 7 C py 217 -6.116764 8 F s Vector 144 Occ=0.000000D+00 E= 5.001285D-01 MO Center= -4.0D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.763513 4 C s 43 -35.379366 2 C s 362 -14.168447 13 C s 275 11.935269 10 C s 103 9.974576 4 C py 184 -9.934220 7 C s 39 -8.984154 2 C s 45 7.036251 2 C py 271 -5.081203 10 C s 130 -4.963906 5 F s Vector 145 Occ=0.000000D+00 E= 5.062876D-01 MO Center= -3.5D-01, 2.8D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.024417 10 C s 101 25.449278 4 C s 188 -23.376447 7 C s 362 -14.458941 13 C s 43 -11.636352 2 C s 97 9.642072 4 C s 333 -6.815936 12 F s 130 -6.353048 5 F s 276 -6.015053 10 C px 277 -4.417986 10 C py Vector 146 Occ=0.000000D+00 E= 5.226003D-01 MO Center= 3.6D-01, -6.0D-02, -8.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 44.521249 7 C s 362 -19.338252 13 C s 271 -15.171423 10 C s 101 -13.691544 4 C s 275 7.211492 10 C s 217 -6.669638 8 F s 278 6.614223 10 C pz 189 -6.294148 7 C px 190 5.805701 7 C py 102 -5.623721 4 C px Vector 147 Occ=0.000000D+00 E= 5.265788D-01 MO Center= 8.9D-02, -1.1D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.580675 4 C s 271 16.594032 10 C s 43 -10.161750 2 C s 184 -9.829352 7 C s 188 -9.500158 7 C s 39 -6.944949 2 C s 275 -6.866324 10 C s 103 5.108407 4 C py 358 -4.962876 13 C s 333 -4.591965 12 F s Vector 148 Occ=0.000000D+00 E= 5.506384D-01 MO Center= -1.1D+00, 2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.828753 4 C s 43 -32.526576 2 C s 275 -16.935521 10 C s 358 12.708723 13 C s 39 -10.023348 2 C s 103 8.905418 4 C py 188 -6.760786 7 C s 184 6.487086 7 C s 45 6.196226 2 C py 189 5.933890 7 C px Vector 149 Occ=0.000000D+00 E= 5.632065D-01 MO Center= -8.3D-01, 6.0D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.142300 13 C s 184 10.877646 7 C s 101 8.445320 4 C s 97 7.375607 4 C s 274 6.287213 10 C pz 43 -5.465552 2 C s 39 -4.030877 2 C s 42 3.920522 2 C pz 271 3.794098 10 C s 14 -3.393752 1 F s Vector 150 Occ=0.000000D+00 E= 5.693801D-01 MO Center= -6.1D-01, 4.2D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.761510 10 C s 188 -11.542052 7 C s 362 -9.804666 13 C s 358 -8.719327 13 C s 39 4.788480 2 C s 184 -4.810508 7 C s 449 4.236186 16 F s 97 3.942995 4 C s 101 3.386499 4 C s 40 3.305547 2 C px Vector 151 Occ=0.000000D+00 E= 5.891707D-01 MO Center= -1.2D+00, 1.3D-01, -7.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.680400 4 C s 43 -13.331472 2 C s 39 8.228669 2 C s 97 -6.610355 4 C s 358 -4.725523 13 C s 98 4.113906 4 C px 188 -4.093623 7 C s 184 -4.010895 7 C s 102 3.430154 4 C px 275 -3.339706 10 C s Vector 152 Occ=0.000000D+00 E= 6.122383D-01 MO Center= -9.6D-01, 6.3D-01, -7.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.909854 7 C s 184 -15.218597 7 C s 362 -10.251918 13 C s 39 -7.928205 2 C s 275 7.759610 10 C s 101 -6.618225 4 C s 43 -5.985668 2 C s 98 5.840778 4 C px 41 -5.103478 2 C py 72 4.412709 3 F s Vector 153 Occ=0.000000D+00 E= 6.280038D-01 MO Center= 1.3D-01, -3.4D-01, 5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.259309 10 C s 275 15.820702 10 C s 97 -10.143362 4 C s 358 10.008392 13 C s 184 -8.231914 7 C s 43 -7.974553 2 C s 39 -5.291855 2 C s 361 5.036082 13 C pz 273 -4.638986 10 C py 420 -4.445699 15 F s Vector 154 Occ=0.000000D+00 E= 6.319583D-01 MO Center= -5.9D-01, 4.6D-01, 9.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.706677 4 C s 188 -15.221861 7 C s 184 -12.003502 7 C s 101 8.355601 4 C s 275 7.259362 10 C s 271 7.052019 10 C s 93 -4.958096 4 C s 14 -4.180197 1 F s 449 -3.867835 16 F s 391 3.654139 14 F s Vector 155 Occ=0.000000D+00 E= 6.411378D-01 MO Center= 3.3D-01, -5.6D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.586296 13 C s 101 -8.057643 4 C s 39 7.912171 2 C s 275 7.554567 10 C s 97 6.031713 4 C s 354 -5.902453 13 C s 420 -5.286622 15 F s 43 4.396837 2 C s 99 -3.849047 4 C py 449 -3.553032 16 F s Vector 156 Occ=0.000000D+00 E= 6.499618D-01 MO Center= 4.3D-01, 6.0D-02, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.088577 13 C s 97 10.667782 4 C s 101 -10.517473 4 C s 184 -9.159910 7 C s 275 8.385470 10 C s 271 -7.330249 10 C s 274 -6.792605 10 C pz 185 -5.819789 7 C px 188 5.578369 7 C s 362 -5.492662 13 C s Vector 157 Occ=0.000000D+00 E= 6.561628D-01 MO Center= 4.3D-02, -3.4D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.820377 7 C s 188 6.816645 7 C s 275 4.547248 10 C s 189 -4.259527 7 C px 362 -3.818148 13 C s 130 -3.732613 5 F s 72 3.644325 3 F s 358 3.466836 13 C s 246 -3.438030 9 F s 43 -3.348518 2 C s Vector 158 Occ=0.000000D+00 E= 6.718588D-01 MO Center= 2.3D-01, -2.7D-01, -2.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.188909 7 C s 188 -13.247782 7 C s 275 12.542938 10 C s 101 11.927140 4 C s 271 -9.870800 10 C s 358 9.497295 13 C s 39 -8.943970 2 C s 43 -7.685027 2 C s 362 -5.949262 13 C s 246 -5.671455 9 F s Vector 159 Occ=0.000000D+00 E= 6.763344D-01 MO Center= -2.3D-01, 4.4D-01, -5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.313499 10 C s 39 13.321150 2 C s 97 -9.358263 4 C s 101 -7.571055 4 C s 14 -5.824504 1 F s 275 5.435320 10 C s 159 4.570463 6 F s 267 -4.405343 10 C s 43 4.208066 2 C s 304 -4.101061 11 F s Vector 160 Occ=0.000000D+00 E= 6.876910D-01 MO Center= -1.9D-01, 3.7D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.690008 2 C s 275 16.237702 10 C s 101 15.636678 4 C s 358 15.490812 13 C s 184 10.603136 7 C s 271 -9.059841 10 C s 362 -8.951159 13 C s 97 -8.563019 4 C s 43 -7.225862 2 C s 72 -6.563926 3 F s Vector 161 Occ=0.000000D+00 E= 6.975695D-01 MO Center= 2.5D-01, -2.9D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.845083 7 C s 97 21.565785 4 C s 271 20.874035 10 C s 184 -11.461598 7 C s 362 -9.690470 13 C s 304 -8.565651 11 F s 358 -8.449115 13 C s 333 -7.929600 12 F s 101 -7.672041 4 C s 39 -6.515968 2 C s Vector 162 Occ=0.000000D+00 E= 7.115578D-01 MO Center= -1.9D-01, 1.2D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.286979 4 C s 358 -18.083589 13 C s 275 -12.628185 10 C s 43 -10.770569 2 C s 271 8.918179 10 C s 97 6.284377 4 C s 159 -5.712912 6 F s 420 5.532476 15 F s 103 4.704388 4 C py 354 4.272269 13 C s Vector 163 Occ=0.000000D+00 E= 7.295334D-01 MO Center= 2.4D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.471612 10 C s 271 -15.221858 10 C s 97 15.105217 4 C s 362 -9.300614 13 C s 39 -7.600351 2 C s 188 -6.961780 7 C s 333 5.954542 12 F s 184 4.364075 7 C s 43 4.154482 2 C s 217 -4.164540 8 F s Vector 164 Occ=0.000000D+00 E= 7.531349D-01 MO Center= 4.0D-01, -1.3D-01, 6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.723284 7 C s 275 -20.367189 10 C s 101 -13.278225 4 C s 39 13.132921 2 C s 43 7.782303 2 C s 184 -7.668916 7 C s 271 -5.625864 10 C s 360 5.468461 13 C py 391 4.970098 14 F s 246 4.482423 9 F s Vector 165 Occ=0.000000D+00 E= 7.674122D-01 MO Center= -2.4D-01, -1.7D-01, 6.2D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.346077 7 C s 39 -16.147536 2 C s 101 15.810646 4 C s 188 -12.555247 7 C s 358 -12.301622 13 C s 275 12.016846 10 C s 43 -7.959587 2 C s 180 -5.431809 7 C s 217 -5.432448 8 F s 362 -4.797623 13 C s Vector 166 Occ=0.000000D+00 E= 7.858734D-01 MO Center= -9.7D-01, 5.9D-01, -4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.764744 13 C s 275 -12.145021 10 C s 39 -11.612517 2 C s 188 11.281469 7 C s 271 -10.066928 10 C s 184 7.013559 7 C s 101 -6.587060 4 C s 97 6.506790 4 C s 362 6.156923 13 C s 14 6.118454 1 F s Vector 167 Occ=0.000000D+00 E= 7.993692D-01 MO Center= -2.5D-01, 1.8D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.260026 4 C s 271 -22.540081 10 C s 39 -20.304348 2 C s 358 18.172972 13 C s 275 7.503458 10 C s 93 -5.672460 4 C s 99 4.959927 4 C py 267 4.915729 10 C s 185 4.295669 7 C px 333 4.104275 12 F s Vector 168 Occ=0.000000D+00 E= 8.095443D-01 MO Center= 5.7D-01, 1.1D-01, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.676202 2 C s 271 6.615818 10 C s 275 5.731945 10 C s 362 -4.770706 13 C s 14 -4.228352 1 F s 35 -3.894001 2 C s 186 -3.853403 7 C py 184 -3.386574 7 C s 449 3.127195 16 F s 101 2.857820 4 C s Vector 169 Occ=0.000000D+00 E= 8.249828D-01 MO Center= -1.0D-01, -4.7D-01, 2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.241409 7 C s 271 -14.756505 10 C s 97 -10.965410 4 C s 101 -8.955309 4 C s 43 8.348106 2 C s 180 -5.658260 7 C s 187 5.429442 7 C pz 449 4.877643 16 F s 359 4.651026 13 C px 159 4.591981 6 F s Vector 170 Occ=0.000000D+00 E= 8.877623D-01 MO Center= -3.1D-01, 1.5D-01, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.976110 4 C s 275 -6.312932 10 C s 188 -4.159169 7 C s 130 -3.813595 5 F s 185 -3.655140 7 C px 189 3.357378 7 C px 102 3.018694 4 C px 333 2.983349 12 F s 100 2.942680 4 C pz 273 -2.812696 10 C py Vector 171 Occ=0.000000D+00 E= 9.136566D-01 MO Center= -3.0D-01, 1.3D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.649119 10 C s 97 -10.950882 4 C s 186 -7.692164 7 C py 358 -6.108566 13 C s 100 -5.755784 4 C pz 39 5.671609 2 C s 246 4.934219 9 F s 273 4.680903 10 C py 130 4.398412 5 F s 217 -4.165927 8 F s Vector 172 Occ=0.000000D+00 E= 9.721736D-01 MO Center= -6.6D-01, 3.4D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.965423 2 C s 271 7.280894 10 C s 275 4.965994 10 C s 40 4.723113 2 C px 101 3.820374 4 C s 333 -3.640644 12 F s 98 -3.528197 4 C px 362 -3.493310 13 C s 273 3.100719 10 C py 35 -2.870523 2 C s Vector 173 Occ=0.000000D+00 E= 9.820961D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.921232 10 C s 188 6.677021 7 C s 358 -5.856372 13 C s 271 4.605661 10 C s 362 4.172380 13 C s 100 -3.106808 4 C pz 304 -3.040041 11 F s 187 2.748874 7 C pz 101 -2.235354 4 C s 272 2.212878 10 C px Vector 174 Occ=0.000000D+00 E= 9.972646D-01 MO Center= -7.5D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.378982 10 C s 362 -4.583507 13 C s 101 4.424735 4 C s 188 -4.007143 7 C s 100 3.812939 4 C pz 159 3.652902 6 F s 186 -3.557103 7 C py 97 2.652121 4 C s 184 -2.229573 7 C s 420 2.209480 15 F s Vector 175 Occ=0.000000D+00 E= 1.026526D+00 MO Center= -8.9D-02, -5.4D-02, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.021859 2 C s 97 -8.725988 4 C s 358 -8.391738 13 C s 362 -5.602825 13 C s 271 5.319946 10 C s 275 5.030423 10 C s 272 -4.370003 10 C px 99 -3.861563 4 C py 184 3.347591 7 C s 188 3.153052 7 C s Vector 176 Occ=0.000000D+00 E= 1.028716D+00 MO Center= -1.9D-01, 2.1D-01, 6.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.275673 7 C s 101 -6.433614 4 C s 184 6.410807 7 C s 272 4.920851 10 C px 362 -4.725622 13 C s 185 -3.891128 7 C px 189 -3.240954 7 C px 98 -2.809787 4 C px 304 -2.749375 11 F s 97 -2.636233 4 C s Vector 177 Occ=0.000000D+00 E= 1.059539D+00 MO Center= 3.4D-02, -1.5D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.338233 2 C s 101 -6.473868 4 C s 185 -4.680141 7 C px 360 4.056274 13 C py 97 -3.718915 4 C s 186 -3.638267 7 C py 246 3.419143 9 F s 420 -3.365175 15 F s 274 -3.315761 10 C pz 98 -2.971322 4 C px Vector 178 Occ=0.000000D+00 E= 1.078323D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.791422 4 C s 188 -11.209847 7 C s 184 -6.892713 7 C s 97 5.047520 4 C s 100 4.526332 4 C pz 43 -4.304088 2 C s 39 -4.023565 2 C s 273 3.874520 10 C py 42 -3.334723 2 C pz 362 3.156818 13 C s Vector 179 Occ=0.000000D+00 E= 1.110436D+00 MO Center= -5.5D-01, 1.2D-01, -8.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.892544 7 C s 271 -7.843288 10 C s 275 -6.368270 10 C s 188 4.874346 7 C s 358 4.640820 13 C s 359 -3.833952 13 C px 449 -3.750545 16 F s 272 3.652190 10 C px 101 -3.362806 4 C s 97 -3.336235 4 C s Vector 180 Occ=0.000000D+00 E= 1.135455D+00 MO Center= 2.7D-02, 6.7D-02, 5.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.971591 4 C s 275 -9.029948 10 C s 97 8.262937 4 C s 271 -6.837365 10 C s 43 -5.626460 2 C s 39 -5.349324 2 C s 186 -4.643135 7 C py 99 4.150930 4 C py 217 -3.482882 8 F s 41 3.296786 2 C py Vector 181 Occ=0.000000D+00 E= 1.147290D+00 MO Center= -5.2D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.059969 7 C pz 275 -3.274241 10 C s 42 -3.232942 2 C pz 360 -2.796269 13 C py 246 2.778659 9 F s 72 -2.715398 3 F s 43 2.418648 2 C s 362 2.415503 13 C s 449 2.256552 16 F s 39 2.225720 2 C s Vector 182 Occ=0.000000D+00 E= 1.178448D+00 MO Center= -7.1D-01, 3.5D-01, -3.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.765262 7 C s 271 -8.665325 10 C s 358 5.057476 13 C s 184 3.711250 7 C s 272 3.480508 10 C px 14 3.437700 1 F s 361 -3.308641 13 C pz 275 -3.082158 10 C s 101 -2.675271 4 C s 42 -2.548852 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190173D+00 MO Center= -5.0D-01, 3.0D-01, 7.2D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.794821 4 C s 271 9.434307 10 C s 188 -8.817935 7 C s 184 -6.905280 7 C s 358 -5.498955 13 C s 361 4.215217 13 C pz 43 -4.020039 2 C s 42 -3.867101 2 C pz 275 3.353020 10 C s 97 3.273155 4 C s Vector 184 Occ=0.000000D+00 E= 1.205286D+00 MO Center= -3.2D-01, 1.2D-01, -3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.346393 7 C s 271 -5.846764 10 C s 188 4.481550 7 C s 97 -4.035696 4 C s 39 3.673327 2 C s 358 3.504706 13 C s 187 3.115246 7 C pz 41 -3.094188 2 C py 185 2.030557 7 C px 190 2.039860 7 C py Vector 185 Occ=0.000000D+00 E= 1.218395D+00 MO Center= -6.2D-01, 3.7D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.609858 2 C py 271 -4.949796 10 C s 39 -4.503404 2 C s 98 -4.135354 4 C px 184 3.473991 7 C s 99 2.582229 4 C py 10 -2.416690 1 F s 186 2.301679 7 C py 359 2.264625 13 C px 101 -2.030681 4 C s Vector 186 Occ=0.000000D+00 E= 1.244036D+00 MO Center= -6.6D-02, -1.3D-01, 2.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.579942 13 C s 271 -5.951900 10 C s 39 5.794379 2 C s 361 -5.084173 13 C pz 274 -4.256175 10 C pz 184 4.000960 7 C s 43 3.853453 2 C s 99 -3.010799 4 C py 101 -2.837319 4 C s 372 -2.571156 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255985D+00 MO Center= 2.8D-01, 9.0D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.875837 13 C s 39 3.221295 2 C s 98 3.174428 4 C px 449 -2.766829 16 F s 101 -2.347832 4 C s 275 2.233903 10 C s 359 -2.104714 13 C px 180 -2.057907 7 C s 185 1.977614 7 C px 304 1.883958 11 F s Vector 188 Occ=0.000000D+00 E= 1.259975D+00 MO Center= -1.5D-02, 9.6D-02, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.623782 4 C s 188 4.384078 7 C s 184 -3.751408 7 C s 101 -3.119363 4 C s 14 3.055389 1 F s 39 -2.956883 2 C s 333 -2.931375 12 F s 273 2.802719 10 C py 391 2.472163 14 F s 42 -2.280407 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265167D+00 MO Center= 1.6D-01, 2.4D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.279091 7 C s 271 -12.919478 10 C s 97 -8.942123 4 C s 101 5.403349 4 C s 267 4.720755 10 C s 180 -3.945928 7 C s 288 3.612492 10 C dyy 43 -3.352696 2 C s 285 3.153279 10 C dxx 290 3.103554 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286382D+00 MO Center= -9.7D-02, -1.7D-01, -5.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.706443 7 C s 97 -3.179076 4 C s 14 -3.149986 1 F s 43 -3.102650 2 C s 39 2.759494 2 C s 188 2.352068 7 C s 242 2.302042 9 F s 304 2.286234 11 F s 159 2.134895 6 F s 180 -2.093844 7 C s Vector 191 Occ=0.000000D+00 E= 1.294898D+00 MO Center= 1.9D-02, -7.9D-02, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.408423 10 C s 101 4.216953 4 C s 97 -3.893277 4 C s 188 -3.300003 7 C s 362 -3.124876 13 C s 72 -2.794644 3 F s 159 -2.344733 6 F s 272 -2.235063 10 C px 100 -2.195749 4 C pz 42 -2.047647 2 C pz Vector 192 Occ=0.000000D+00 E= 1.299584D+00 MO Center= 6.6D-01, 1.1D-01, 6.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.033016 10 C s 43 -6.076813 2 C s 101 5.866976 4 C s 362 -5.440687 13 C s 420 3.206576 15 F s 184 -2.511226 7 C s 188 -2.517090 7 C s 97 -2.476703 4 C s 186 -2.370735 7 C py 217 -2.285891 8 F s Vector 193 Occ=0.000000D+00 E= 1.310655D+00 MO Center= 1.6D-01, -2.6D-01, 5.3D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.100589 10 C s 391 2.523402 14 F s 101 2.455825 4 C s 97 2.387220 4 C s 72 2.182979 3 F s 184 -2.154947 7 C s 98 -2.065603 4 C px 449 -2.074216 16 F s 185 -1.964113 7 C px 43 -1.738848 2 C s Vector 194 Occ=0.000000D+00 E= 1.315384D+00 MO Center= 2.6D-01, -6.5D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.282446 10 C s 362 -8.133381 13 C s 43 -4.325526 2 C s 358 3.920644 13 C s 101 3.349080 4 C s 184 -3.074633 7 C s 246 -2.925902 9 F s 271 -2.652751 10 C s 203 2.321928 7 C dzz 185 2.301711 7 C px Vector 195 Occ=0.000000D+00 E= 1.320424D+00 MO Center= -2.5D-01, 4.7D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.828005 10 C s 188 -4.720690 7 C s 358 -4.138232 13 C s 97 -3.958556 4 C s 43 3.504619 2 C s 329 -3.437957 12 F s 362 3.305829 13 C s 101 -2.552721 4 C s 274 2.486748 10 C pz 184 2.463958 7 C s Vector 196 Occ=0.000000D+00 E= 1.323831D+00 MO Center= -2.0D-01, -1.7D-01, -6.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.802322 4 C px 188 3.722933 7 C s 184 -3.569292 7 C s 185 3.458246 7 C px 217 -3.066889 8 F s 39 2.387071 2 C s 68 2.187039 3 F s 274 1.984275 10 C pz 420 -1.937043 15 F s 41 -1.815714 2 C py Vector 197 Occ=0.000000D+00 E= 1.332874D+00 MO Center= 2.3D-01, 1.2D-01, 2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.114491 2 C s 101 -8.801541 4 C s 39 -4.396105 2 C s 188 -4.194031 7 C s 184 3.961111 7 C s 159 2.843538 6 F s 275 2.734435 10 C s 97 -2.552029 4 C s 103 -2.419882 4 C py 271 -2.402164 10 C s Vector 198 Occ=0.000000D+00 E= 1.341635D+00 MO Center= 5.9D-02, 1.9D-02, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.955950 4 C s 184 -9.548570 7 C s 97 9.055356 4 C s 358 5.582433 13 C s 188 5.381801 7 C s 43 4.379674 2 C s 93 -2.722015 4 C s 98 2.501507 4 C px 449 -2.400136 16 F s 180 2.321033 7 C s Vector 199 Occ=0.000000D+00 E= 1.343804D+00 MO Center= -8.3D-02, 5.8D-02, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.842010 13 C s 188 -7.211382 7 C s 97 6.495079 4 C s 101 6.482297 4 C s 39 -5.770373 2 C s 43 -5.051217 2 C s 271 -5.025638 10 C s 278 -3.627962 10 C pz 275 -3.544560 10 C s 449 -3.491911 16 F s Vector 200 Occ=0.000000D+00 E= 1.350265D+00 MO Center= -5.9D-01, -4.4D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.354969 10 C s 275 -6.375591 10 C s 101 5.589571 4 C s 97 -3.305957 4 C s 43 -2.704873 2 C s 267 -2.345088 10 C s 184 -2.195269 7 C s 188 2.180690 7 C s 242 2.150822 9 F s 159 -1.968704 6 F s Vector 201 Occ=0.000000D+00 E= 1.355675D+00 MO Center= 1.5D-01, 6.9D-02, 6.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.719516 7 C s 184 -7.695072 7 C s 275 -6.299855 10 C s 271 5.337080 10 C s 97 3.600891 4 C s 362 -3.434487 13 C s 274 -3.329701 10 C pz 278 2.902130 10 C pz 43 -2.856292 2 C s 187 -2.770776 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359678D+00 MO Center= -1.5D-01, -4.4D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.293085 7 C s 362 -5.754439 13 C s 101 -4.545095 4 C s 39 4.030342 2 C s 43 3.562048 2 C s 213 3.451439 8 F s 217 -3.323042 8 F s 271 2.644666 10 C s 191 2.630842 7 C pz 391 2.273941 14 F s Vector 203 Occ=0.000000D+00 E= 1.365020D+00 MO Center= 1.0D-01, 1.0D-01, 2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.075804 2 C s 101 -10.649532 4 C s 362 -9.474392 13 C s 275 9.353066 10 C s 103 -4.593559 4 C py 278 3.293206 10 C pz 188 -2.848356 7 C s 45 -2.810368 2 C py 387 -2.712339 14 F s 391 2.689327 14 F s Vector 204 Occ=0.000000D+00 E= 1.372667D+00 MO Center= -7.3D-02, 1.3D-01, -7.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.687277 4 C s 275 10.901509 10 C s 188 -10.207847 7 C s 362 -7.519439 13 C s 43 -6.954397 2 C s 97 -4.659476 4 C s 184 3.914956 7 C s 271 -3.732164 10 C s 39 -2.863469 2 C s 126 -2.756483 5 F s Vector 205 Occ=0.000000D+00 E= 1.379361D+00 MO Center= 4.2D-01, -2.0D-02, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.346590 10 C s 101 -9.898687 4 C s 189 -5.028663 7 C px 188 -4.881971 7 C s 271 -3.544880 10 C s 191 -3.480287 7 C pz 97 3.399927 4 C s 278 -3.083649 10 C pz 276 -2.846002 10 C px 102 -2.732766 4 C px Vector 206 Occ=0.000000D+00 E= 1.384361D+00 MO Center= 4.7D-01, -2.5D-01, 4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.976234 10 C s 188 -5.811922 7 C s 362 -5.663023 13 C s 43 5.307019 2 C s 358 -3.757759 13 C s 300 3.334903 11 F s 101 -2.539246 4 C s 387 2.355450 14 F s 272 -2.172621 10 C px 42 1.990716 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387390D+00 MO Center= 2.2D-02, 3.0D-01, 8.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.272754 4 C s 188 -5.051117 7 C s 362 -4.530109 13 C s 184 4.145511 7 C s 358 3.387610 13 C s 97 2.596358 4 C s 43 -2.529362 2 C s 189 2.497251 7 C px 126 2.210677 5 F s 242 -2.212486 9 F s Vector 208 Occ=0.000000D+00 E= 1.391959D+00 MO Center= -2.6D-02, 3.9D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.221476 7 C s 275 -15.502062 10 C s 101 -8.537267 4 C s 362 6.543176 13 C s 39 -5.333599 2 C s 97 4.232557 4 C s 102 -3.840853 4 C px 43 -3.336929 2 C s 300 -3.203029 11 F s 14 2.235746 1 F s Vector 209 Occ=0.000000D+00 E= 1.395700D+00 MO Center= -2.8D-02, -2.5D-01, 8.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.375117 7 C s 101 -10.571155 4 C s 184 7.008864 7 C s 358 -6.722984 13 C s 275 -5.500595 10 C s 274 3.542211 10 C pz 102 -3.075805 4 C px 278 2.624705 10 C pz 445 2.583871 16 F s 271 2.239345 10 C s Vector 210 Occ=0.000000D+00 E= 1.409316D+00 MO Center= 7.9D-02, 2.0D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.713000 4 C s 275 -16.386378 10 C s 362 6.095837 13 C s 189 5.895438 7 C px 271 5.186386 10 C s 184 -4.934158 7 C s 43 -4.863648 2 C s 358 -4.885625 13 C s 102 3.747072 4 C px 191 3.752789 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413563D+00 MO Center= -4.6D-01, 8.9D-01, 9.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.471099 2 C s 275 6.315512 10 C s 362 -5.675094 13 C s 43 -3.985863 2 C s 188 3.874029 7 C s 416 -3.396734 15 F s 10 -3.119129 1 F s 14 3.078486 1 F s 101 -2.666089 4 C s 97 -2.603823 4 C s Vector 212 Occ=0.000000D+00 E= 1.420430D+00 MO Center= 8.0D-01, -2.4D-01, 4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.375947 7 C s 275 -18.318536 10 C s 362 4.961883 13 C s 101 -3.833897 4 C s 191 3.699409 7 C pz 278 2.807122 10 C pz 276 2.522756 10 C px 277 2.504215 10 C py 97 -2.010554 4 C s 271 -1.959460 10 C s Vector 213 Occ=0.000000D+00 E= 1.426568D+00 MO Center= -3.9D-02, -4.1D-01, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -8.797353 13 C s 275 8.248007 10 C s 271 -4.958590 10 C s 43 4.929381 2 C s 358 4.578445 13 C s 278 4.495845 10 C pz 97 3.847815 4 C s 188 -3.398473 7 C s 213 -2.824219 8 F s 103 -2.807990 4 C py Vector 214 Occ=0.000000D+00 E= 1.430230D+00 MO Center= -3.8D-01, 7.1D-02, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.504779 7 C s 275 -20.674916 10 C s 101 -19.395422 4 C s 102 -4.654015 4 C px 191 4.161795 7 C pz 190 4.031942 7 C py 278 4.030159 10 C pz 246 -3.879346 9 F s 43 3.516445 2 C s 276 3.099762 10 C px Vector 215 Occ=0.000000D+00 E= 1.436818D+00 MO Center= 3.4D-01, -2.5D-01, 2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.219672 7 C s 101 -15.335524 4 C s 358 -5.784063 13 C s 43 5.465015 2 C s 97 5.474726 4 C s 275 -4.488855 10 C s 271 -3.803075 10 C s 362 -3.468541 13 C s 361 -3.064700 13 C pz 416 2.374623 15 F s Vector 216 Occ=0.000000D+00 E= 1.442558D+00 MO Center= -5.8D-01, 2.1D-01, 1.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.181481 7 C s 43 -9.103853 2 C s 184 -5.817027 7 C s 39 -4.607943 2 C s 103 3.966587 4 C py 189 -3.470044 7 C px 360 -3.173932 13 C py 99 -3.059267 4 C py 102 -2.712379 4 C px 41 -2.594226 2 C py Vector 217 Occ=0.000000D+00 E= 1.459506D+00 MO Center= -1.2D-01, 1.5D-01, 8.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.082735 2 C s 101 -5.234163 4 C s 271 4.276041 10 C s 188 3.765260 7 C s 362 3.280301 13 C s 72 -2.967482 3 F s 387 2.740818 14 F s 333 -2.560460 12 F s 97 -2.456949 4 C s 304 -2.412358 11 F s Vector 218 Occ=0.000000D+00 E= 1.464790D+00 MO Center= 1.2D-01, 3.6D-01, -1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.340238 13 C s 188 -8.942603 7 C s 275 -7.630592 10 C s 271 7.255004 10 C s 43 6.389735 2 C s 278 -3.897250 10 C pz 365 -2.672345 13 C pz 449 -2.491672 16 F s 130 2.359250 5 F s 101 -2.170668 4 C s Vector 219 Occ=0.000000D+00 E= 1.466394D+00 MO Center= 4.9D-02, 1.5D-02, 1.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.364373 4 C s 188 -9.244891 7 C s 39 -5.965878 2 C s 97 4.991116 4 C s 189 3.832746 7 C px 126 3.285546 5 F s 43 -3.259312 2 C s 130 -3.199676 5 F s 274 -2.827237 10 C pz 102 2.763961 4 C px Vector 220 Occ=0.000000D+00 E= 1.482333D+00 MO Center= -4.0D-01, 3.6D-01, 1.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.314845 10 C s 101 7.345013 4 C s 362 -7.279315 13 C s 184 -6.694324 7 C s 130 -4.303975 5 F s 358 4.154023 13 C s 333 -3.650729 12 F s 97 3.609127 4 C s 159 -3.418774 6 F s 329 3.213782 12 F s Vector 221 Occ=0.000000D+00 E= 1.486936D+00 MO Center= 5.0D-02, -2.2D-01, -3.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.523949 4 C s 358 4.530019 13 C s 271 -4.164641 10 C s 362 -3.570042 13 C s 246 -3.230329 9 F s 387 -3.069226 14 F s 188 2.962319 7 C s 274 -2.772629 10 C pz 191 2.607152 7 C pz 189 2.563776 7 C px Vector 222 Occ=0.000000D+00 E= 1.497013D+00 MO Center= -4.5D-01, 1.3D-01, -2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.360272 10 C s 43 -6.775684 2 C s 39 -4.564982 2 C s 362 -4.438654 13 C s 97 -4.273000 4 C s 271 3.572863 10 C s 68 -3.161413 3 F s 188 3.153542 7 C s 72 3.049291 3 F s 101 -2.714292 4 C s Vector 223 Occ=0.000000D+00 E= 1.501377D+00 MO Center= 5.8D-02, 2.5D-02, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.772124 10 C s 101 -14.189342 4 C s 362 -10.733802 13 C s 39 8.314133 2 C s 43 6.166772 2 C s 304 -5.086152 11 F s 185 4.956737 7 C px 276 -4.489042 10 C px 333 -4.027575 12 F s 97 3.782684 4 C s Vector 224 Occ=0.000000D+00 E= 1.509832D+00 MO Center= 3.3D-01, -2.1D-01, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.654414 13 C s 275 -7.182486 10 C s 188 7.058997 7 C s 391 -4.140585 14 F s 420 -3.876689 15 F s 354 -3.676396 13 C s 359 3.558766 13 C px 184 3.399383 7 C s 39 3.322825 2 C s 372 -3.083261 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516534D+00 MO Center= -6.9D-01, -2.0D-01, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.918876 4 C s 43 -10.831170 2 C s 358 8.029201 13 C s 39 6.209134 2 C s 362 -4.635937 13 C s 130 -4.183531 5 F s 217 -4.006643 8 F s 72 -3.206819 3 F s 103 3.055193 4 C py 449 -3.062320 16 F s Vector 226 Occ=0.000000D+00 E= 1.539723D+00 MO Center= 1.8D-01, -1.3D-01, 2.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.195288 10 C s 101 -10.705631 4 C s 362 -7.087028 13 C s 271 6.785295 10 C s 97 -4.934041 4 C s 358 3.953864 13 C s 189 -3.907766 7 C px 391 -3.594957 14 F s 43 3.430808 2 C s 188 -3.295767 7 C s Vector 227 Occ=0.000000D+00 E= 1.542405D+00 MO Center= -1.4D-01, 2.9D-01, -6.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.497832 4 C s 275 17.919049 10 C s 188 -15.670837 7 C s 43 -14.639662 2 C s 362 -9.998701 13 C s 97 -7.157814 4 C s 184 6.713788 7 C s 358 -6.435578 13 C s 333 -5.710435 12 F s 130 -5.304521 5 F s Vector 228 Occ=0.000000D+00 E= 1.545558D+00 MO Center= -3.3D-01, 1.2D-01, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.202412 10 C s 188 -11.514819 7 C s 358 8.814591 13 C s 271 -8.399995 10 C s 39 -6.979668 2 C s 184 6.120302 7 C s 362 -5.707549 13 C s 101 4.648759 4 C s 97 4.517493 4 C s 273 3.111437 10 C py Vector 229 Occ=0.000000D+00 E= 1.557578D+00 MO Center= 4.0D-01, -4.5D-02, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.762201 7 C s 362 -5.994835 13 C s 271 -4.754291 10 C s 184 -4.411894 7 C s 275 4.423748 10 C s 43 -3.878602 2 C s 97 -3.568502 4 C s 217 -2.581341 8 F s 290 2.459568 10 C dzz 40 2.228009 2 C px Vector 230 Occ=0.000000D+00 E= 1.582043D+00 MO Center= -6.1D-01, 3.2D-01, -4.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.510582 2 C s 101 -14.378462 4 C s 43 11.216768 2 C s 358 -5.164695 13 C s 97 4.414540 4 C s 35 -4.273645 2 C s 246 3.916731 9 F s 275 3.786534 10 C s 58 -3.511283 2 C dzz 449 3.274500 16 F s Vector 231 Occ=0.000000D+00 E= 1.582657D+00 MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.083240 4 C s 358 -10.055929 13 C s 43 -7.763879 2 C s 271 -6.624701 10 C s 97 5.608901 4 C s 275 -4.661855 10 C s 188 -4.287789 7 C s 184 3.895333 7 C s 333 3.687801 12 F s 354 3.339353 13 C s Vector 232 Occ=0.000000D+00 E= 1.590726D+00 MO Center= 5.0D-01, -2.7D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.372210 7 C s 101 -11.027538 4 C s 362 -9.885469 13 C s 275 8.352654 10 C s 217 -6.221084 8 F s 184 6.149013 7 C s 333 -5.542411 12 F s 246 -5.513882 9 F s 271 5.154637 10 C s 358 4.339655 13 C s Vector 233 Occ=0.000000D+00 E= 1.608964D+00 MO Center= 2.3D-02, -1.7D-01, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.781690 10 C s 97 -9.591320 4 C s 43 -5.571398 2 C s 358 5.091845 13 C s 184 -5.042446 7 C s 188 4.023581 7 C s 275 -3.932541 10 C s 333 -3.820399 12 F s 362 3.299271 13 C s 101 3.188572 4 C s Vector 234 Occ=0.000000D+00 E= 1.616426D+00 MO Center= -2.5D-01, 8.4D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.543206 4 C s 271 -13.458179 10 C s 275 -11.499342 10 C s 358 -10.455094 13 C s 101 9.160713 4 C s 43 -4.593575 2 C s 333 4.442995 12 F s 188 4.224524 7 C s 93 -4.077031 4 C s 130 -4.041438 5 F s Vector 235 Occ=0.000000D+00 E= 1.623630D+00 MO Center= 9.8D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.917506 7 C s 101 10.274449 4 C s 39 -8.220744 2 C s 180 -7.664429 7 C s 43 -7.371299 2 C s 198 -6.021645 7 C dxx 246 -5.957122 9 F s 358 -5.836035 13 C s 275 5.734969 10 C s 97 -5.437045 4 C s Vector 236 Occ=0.000000D+00 E= 1.646180D+00 MO Center= 4.7D-01, 9.4D-02, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.421182 13 C s 271 -11.893562 10 C s 97 11.456031 4 C s 101 8.504188 4 C s 43 -6.603087 2 C s 39 5.848667 2 C s 275 -5.858902 10 C s 354 -4.837330 13 C s 362 4.468058 13 C s 375 -3.955281 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664306D+00 MO Center= 4.6D-01, 6.4D-02, 8.1D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.309069 7 C s 188 13.230831 7 C s 101 -10.456073 4 C s 358 -7.072833 13 C s 275 -6.218314 10 C s 97 -5.824424 4 C s 43 4.871794 2 C s 180 -4.637710 7 C s 203 -3.880172 7 C dzz 39 -3.632143 2 C s Vector 238 Occ=0.000000D+00 E= 1.666125D+00 MO Center= -2.2D-02, -3.1D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.050844 7 C s 275 -10.074951 10 C s 358 -9.629425 13 C s 188 8.215053 7 C s 39 -7.173002 2 C s 271 -6.734904 10 C s 97 -6.656460 4 C s 362 5.191075 13 C s 180 -4.570389 7 C s 201 -4.182679 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694640D+00 MO Center= 1.1D-02, -1.5D-01, 8.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.712826 10 C s 97 20.708864 4 C s 358 -19.882185 13 C s 39 -10.187457 2 C s 101 9.218629 4 C s 275 6.779975 10 C s 267 -6.574694 10 C s 159 -5.425272 6 F s 43 -5.301164 2 C s 184 -5.195228 7 C s Vector 240 Occ=0.000000D+00 E= 1.709827D+00 MO Center= -1.8D-01, 2.9D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.421993 2 C s 97 -12.007338 4 C s 358 -11.120071 13 C s 43 5.779579 2 C s 184 -5.347137 7 C s 35 -4.854677 2 C s 272 -4.852499 10 C px 40 4.739149 2 C px 186 -4.651117 7 C py 271 4.597541 10 C s Vector 241 Occ=0.000000D+00 E= 1.750290D+00 MO Center= -1.8D-01, 4.4D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.544942 4 C s 39 19.167782 2 C s 271 13.466737 10 C s 101 9.087188 4 C s 358 -8.159777 13 C s 275 -7.684113 10 C s 35 -6.072711 2 C s 93 5.102467 4 C s 53 -4.576665 2 C dxx 56 -3.714027 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.772017D+00 MO Center= 7.1D-02, -2.3D-01, -4.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.721962 7 C s 271 -14.300338 10 C s 358 11.519457 13 C s 188 -10.451922 7 C s 97 -10.383068 4 C s 180 -5.558134 7 C s 275 5.548812 10 C s 198 -3.951647 7 C dxx 267 3.769704 10 C s 203 -3.679420 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793815D+00 MO Center= -1.6D-01, -6.4D-05, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.158404 10 C s 242 3.307552 9 F s 184 -3.022010 7 C s 304 -2.979636 11 F s 126 -2.921690 5 F s 275 2.883341 10 C s 100 2.792395 4 C pz 213 -2.745816 8 F s 387 -2.748908 14 F s 186 -2.375238 7 C py Vector 244 Occ=0.000000D+00 E= 1.830285D+00 MO Center= -2.6D-01, 3.4D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.459918 2 C s 271 6.982472 10 C s 97 5.621039 4 C s 184 4.382807 7 C s 445 -3.137017 16 F s 242 -3.093479 9 F s 187 -2.692320 7 C pz 10 -2.647355 1 F s 126 -2.332247 5 F s 329 -2.323001 12 F s Vector 245 Occ=0.000000D+00 E= 1.958220D+00 MO Center= 1.2D-02, -1.7D-01, 3.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.910740 7 C s 275 -4.697283 10 C s 97 -3.942316 4 C s 39 2.978902 2 C s 101 -2.862111 4 C s 358 -2.302513 13 C s 449 1.428778 16 F s 271 1.094344 10 C s 276 1.065986 10 C px 191 0.960229 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975375D+00 MO Center= 6.1D-01, -5.4D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.565176 4 C s 39 -4.189739 2 C s 184 -3.197203 7 C s 275 2.272184 10 C s 362 -1.890628 13 C s 271 1.804066 10 C s 188 1.693638 7 C s 43 -1.334530 2 C s 185 1.299719 7 C px 93 -1.150395 4 C s Vector 247 Occ=0.000000D+00 E= 1.991519D+00 MO Center= 2.8D-01, 7.8D-03, -3.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.951029 2 C s 97 -3.280673 4 C s 188 -2.068688 7 C s 43 1.963573 2 C s 358 1.793449 13 C s 189 1.438938 7 C px 40 1.387175 2 C px 35 -1.211516 2 C s 246 1.154765 9 F s 14 -1.040380 1 F s Vector 248 Occ=0.000000D+00 E= 2.002057D+00 MO Center= 1.6D-02, 4.4D-02, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.334192 2 C s 188 -2.849659 7 C s 184 -2.252183 7 C s 271 1.991161 10 C s 358 -1.952240 13 C s 97 -1.786551 4 C s 14 -1.608923 1 F s 100 1.505553 4 C pz 273 -1.467318 10 C py 101 1.435776 4 C s Vector 249 Occ=0.000000D+00 E= 2.009978D+00 MO Center= 3.4D-02, -7.3D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.089204 10 C s 101 3.632529 4 C s 188 -3.538076 7 C s 97 -2.577734 4 C s 43 -1.975045 2 C s 39 1.507826 2 C s 126 1.394442 5 F s 100 -1.134788 4 C pz 362 -1.096763 13 C s 445 1.069384 16 F s Vector 250 Occ=0.000000D+00 E= 2.028956D+00 MO Center= -4.2D-01, -8.2D-02, -6.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.694429 4 C s 39 -4.225268 2 C s 187 -2.305518 7 C pz 188 -2.193598 7 C s 272 -1.411717 10 C px 274 -1.386832 10 C pz 93 -1.344940 4 C s 184 -1.280507 7 C s 101 1.269312 4 C s 275 -1.264576 10 C s Vector 251 Occ=0.000000D+00 E= 2.037191D+00 MO Center= 6.0D-01, -1.1D-01, 9.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.377846 4 C s 39 -2.885780 2 C s 184 -2.740746 7 C s 188 -2.531694 7 C s 358 -2.478118 13 C s 43 -2.455411 2 C s 97 2.356447 4 C s 360 1.709767 13 C py 449 -1.537201 16 F s 391 1.520648 14 F s Vector 252 Occ=0.000000D+00 E= 2.043902D+00 MO Center= 8.0D-01, -2.3D-01, 1.2D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.773891 2 C s 184 -2.330479 7 C s 275 -2.085345 10 C s 362 2.077789 13 C s 272 2.040178 10 C px 300 -1.960954 11 F s 329 -1.909568 12 F s 97 1.730776 4 C s 358 1.687929 13 C s 359 -1.667885 13 C px Vector 253 Occ=0.000000D+00 E= 2.053890D+00 MO Center= 2.0D-02, 5.6D-02, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.876646 7 C s 362 -4.290691 13 C s 275 3.139740 10 C s 43 -2.901153 2 C s 39 2.605367 2 C s 184 2.226457 7 C s 358 1.837533 13 C s 333 -1.817077 12 F s 271 1.691501 10 C s 217 -1.653017 8 F s Vector 254 Occ=0.000000D+00 E= 2.064483D+00 MO Center= 1.0D-01, -2.2D-01, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.529901 10 C s 97 4.161763 4 C s 101 3.246346 4 C s 271 -2.969022 10 C s 188 2.345197 7 C s 358 1.835431 13 C s 43 -1.747484 2 C s 39 -1.645501 2 C s 191 1.430740 7 C pz 93 -1.273021 4 C s Vector 255 Occ=0.000000D+00 E= 2.073441D+00 MO Center= -3.0D-01, -3.3D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.585172 13 C s 101 4.095860 4 C s 362 -3.822542 13 C s 39 3.205058 2 C s 97 -2.803317 4 C s 274 -2.589604 10 C pz 184 -2.415471 7 C s 271 -1.532081 10 C s 189 1.488417 7 C px 278 1.442653 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086391D+00 MO Center= 1.1D-01, 4.8D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.570903 7 C s 43 -4.101595 2 C s 184 3.021111 7 C s 97 2.568837 4 C s 101 2.531680 4 C s 14 2.439690 1 F s 271 -2.400934 10 C s 39 -1.952610 2 C s 358 1.817104 13 C s 217 -1.578096 8 F s Vector 257 Occ=0.000000D+00 E= 2.090697D+00 MO Center= 4.6D-01, -4.1D-01, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.643298 2 C s 188 -5.108534 7 C s 358 4.568178 13 C s 184 -3.741285 7 C s 101 3.586207 4 C s 97 2.607799 4 C s 35 -1.801739 2 C s 362 1.430781 13 C s 242 -1.407417 9 F s 354 -1.412545 13 C s Vector 258 Occ=0.000000D+00 E= 2.101051D+00 MO Center= 2.7D-01, 1.3D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.638219 10 C s 97 4.019155 4 C s 358 2.388658 13 C s 101 -2.084315 4 C s 189 -2.025149 7 C px 271 -1.963568 10 C s 213 -1.856616 8 F s 362 -1.814703 13 C s 185 1.590987 7 C px 304 -1.482058 11 F s Vector 259 Occ=0.000000D+00 E= 2.112744D+00 MO Center= -4.4D-01, -1.0D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.048837 7 C s 101 -6.838562 4 C s 271 -5.894333 10 C s 184 -3.979652 7 C s 39 3.928580 2 C s 275 -3.175892 10 C s 99 -2.306238 4 C py 98 1.932693 4 C px 102 -1.900980 4 C px 213 1.562116 8 F s Vector 260 Occ=0.000000D+00 E= 2.116250D+00 MO Center= 1.1D-01, -1.7D-01, 1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.551015 4 C s 39 4.389957 2 C s 184 -3.379028 7 C s 271 -2.902283 10 C s 188 -2.845926 7 C s 101 2.125670 4 C s 130 -1.762331 5 F s 35 -1.602320 2 C s 185 1.302957 7 C px 53 -1.175379 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135492D+00 MO Center= -6.0D-01, 1.5D-02, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.588469 4 C s 275 3.756345 10 C s 184 -2.775875 7 C s 271 2.603930 10 C s 188 -2.022775 7 C s 93 -1.836166 4 C s 358 -1.585325 13 C s 100 1.509176 4 C pz 126 -1.492553 5 F s 116 -1.384391 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147401D+00 MO Center= 3.8D-01, 3.0D-01, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.496350 13 C s 184 -6.928168 7 C s 275 -2.734782 10 C s 274 -2.688360 10 C pz 362 2.600172 13 C s 354 -2.479301 13 C s 185 -2.373068 7 C px 39 -2.205502 2 C s 97 -2.089292 4 C s 217 1.883021 8 F s Vector 263 Occ=0.000000D+00 E= 2.181485D+00 MO Center= -6.1D-01, 3.3D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.942576 7 C s 271 -6.033467 10 C s 97 -3.611584 4 C s 358 3.540190 13 C s 188 3.323465 7 C s 246 -1.710640 9 F s 329 1.695747 12 F s 98 -1.561827 4 C px 361 -1.486706 13 C pz 272 1.263297 10 C px Vector 264 Occ=0.000000D+00 E= 2.202680D+00 MO Center= 3.8D-01, 4.7D-02, -3.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.149180 10 C s 97 -5.202864 4 C s 39 5.099604 2 C s 333 -3.095079 12 F s 186 -3.006917 7 C py 267 -2.715449 10 C s 273 2.408707 10 C py 275 2.255414 10 C s 358 -1.996247 13 C s 329 -1.920900 12 F s Vector 265 Occ=0.000000D+00 E= 2.220965D+00 MO Center= -6.6D-01, 4.6D-01, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.281395 4 C s 39 -4.724987 2 C s 188 4.118448 7 C s 362 -3.109016 13 C s 43 -2.899181 2 C s 101 2.677531 4 C s 93 -2.122141 4 C s 130 -1.840471 5 F s 217 -1.849095 8 F s 35 1.778978 2 C s Vector 266 Occ=0.000000D+00 E= 2.236721D+00 MO Center= -2.9D-01, 5.8D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.908094 10 C s 184 -4.144631 7 C s 39 -3.515887 2 C s 101 2.326385 4 C s 275 2.251567 10 C s 304 -2.250620 11 F s 97 1.644840 4 C s 42 -1.596881 2 C pz 188 -1.564453 7 C s 362 -1.487451 13 C s Vector 267 Occ=0.000000D+00 E= 2.280467D+00 MO Center= 6.8D-02, -3.5D-01, 8.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.772602 7 C s 358 -7.356880 13 C s 101 4.572714 4 C s 97 -3.674885 4 C s 180 -3.217133 7 C s 213 -2.488169 8 F s 217 -2.286091 8 F s 186 -2.085336 7 C py 43 -2.074869 2 C s 198 -2.073087 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.292264D+00 MO Center= 1.1D-01, -2.8D-01, 2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.911016 10 C s 184 -9.624708 7 C s 275 -4.288622 10 C s 187 -3.527778 7 C pz 188 3.268251 7 C s 267 -2.912644 10 C s 358 -2.906011 13 C s 43 -2.784970 2 C s 272 -2.323938 10 C px 97 -2.193638 4 C s Vector 269 Occ=0.000000D+00 E= 2.318347D+00 MO Center= 2.4D-01, 6.8D-02, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.278888 10 C s 275 4.580295 10 C s 184 4.079563 7 C s 358 3.358814 13 C s 242 -2.825998 9 F s 39 -2.535732 2 C s 362 -2.025584 13 C s 187 -1.980355 7 C pz 246 -1.906779 9 F s 333 -1.833413 12 F s Vector 270 Occ=0.000000D+00 E= 2.329341D+00 MO Center= -1.7D-01, 1.2D-02, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.665982 13 C s 184 4.415703 7 C s 39 -3.642422 2 C s 272 2.740457 10 C px 100 2.470532 4 C pz 304 -2.241133 11 F s 300 -1.703404 11 F s 159 1.676622 6 F s 273 -1.666522 10 C py 186 1.650154 7 C py Vector 271 Occ=0.000000D+00 E= 2.338739D+00 MO Center= 4.1D-02, 2.2D-01, -5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.841117 4 C s 184 -12.292171 7 C s 188 7.372889 7 C s 275 -4.919116 10 C s 101 -4.112712 4 C s 93 -3.219936 4 C s 180 2.937287 7 C s 271 2.644931 10 C s 186 -2.048325 7 C py 39 1.885305 2 C s Vector 272 Occ=0.000000D+00 E= 2.388277D+00 MO Center= 1.3D-01, -4.1D-01, 5.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.749315 10 C s 184 4.784098 7 C s 97 -3.357051 4 C s 101 -2.721543 4 C s 358 -2.599056 13 C s 100 -2.195576 4 C pz 267 -2.154986 10 C s 43 1.863385 2 C s 359 1.842176 13 C px 188 1.685741 7 C s Vector 273 Occ=0.000000D+00 E= 2.412338D+00 MO Center= 2.5D-01, 1.8D-01, 5.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.263847 7 C s 97 1.993182 4 C s 275 -1.707126 10 C s 101 -1.570946 4 C s 184 -1.069131 7 C s 329 -0.929239 12 F s 271 0.853385 10 C s 360 0.850322 13 C py 391 0.785060 14 F s 114 -0.760307 4 C dyy Vector 274 Occ=0.000000D+00 E= 2.426001D+00 MO Center= 5.7D-02, 1.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.258095 10 C s 358 -4.906450 13 C s 184 -3.765243 7 C s 361 2.000679 13 C pz 272 -1.957249 10 C px 186 -1.786603 7 C py 275 -1.592897 10 C s 329 -1.103579 12 F s 391 1.038151 14 F s 387 0.971489 14 F s Vector 275 Occ=0.000000D+00 E= 2.444633D+00 MO Center= -3.6D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.427265 4 C s 184 3.782021 7 C s 271 2.815059 10 C s 159 -1.825013 6 F s 275 1.671580 10 C s 43 -1.625988 2 C s 213 -1.496474 8 F s 100 -1.422226 4 C pz 155 -1.374108 6 F s 101 1.302310 4 C s Vector 276 Occ=0.000000D+00 E= 2.459683D+00 MO Center= -8.1D-01, 4.2D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.225284 10 C s 97 -2.583797 4 C s 188 2.282774 7 C s 184 -1.947499 7 C s 187 -1.903258 7 C pz 39 -1.641523 2 C s 185 -1.409629 7 C px 273 -1.396307 10 C py 267 -1.384449 10 C s 101 -1.155657 4 C s Vector 277 Occ=0.000000D+00 E= 2.501415D+00 MO Center= 8.8D-02, 2.5D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.149221 7 C s 39 -3.308911 2 C s 186 1.838430 7 C py 362 1.798167 13 C s 358 -1.496791 13 C s 274 1.442237 10 C pz 271 1.360676 10 C s 272 1.205429 10 C px 101 -1.196558 4 C s 189 -1.108318 7 C px Vector 278 Occ=0.000000D+00 E= 2.526107D+00 MO Center= 4.9D-04, -1.7D-01, 6.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.076692 10 C s 188 2.909101 7 C s 97 2.171730 4 C s 98 2.099064 4 C px 358 2.098700 13 C s 100 -1.999017 4 C pz 43 -1.918926 2 C s 362 -1.830655 13 C s 304 -1.731885 11 F s 39 -1.680264 2 C s Vector 279 Occ=0.000000D+00 E= 2.539627D+00 MO Center= -3.1D-01, 2.9D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.060105 7 C s 100 2.951083 4 C pz 273 -2.656609 10 C py 126 -2.407271 5 F s 42 2.348790 2 C pz 14 -2.082392 1 F s 358 -2.081208 13 C s 333 2.018141 12 F s 159 1.761974 6 F s 10 -1.645636 1 F s Vector 280 Occ=0.000000D+00 E= 2.555438D+00 MO Center= -4.2D-01, 4.2D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.475884 4 C s 184 5.590746 7 C s 358 -4.338106 13 C s 43 -3.986549 2 C s 275 3.815677 10 C s 362 -3.679578 13 C s 271 2.750506 10 C s 217 -2.533612 8 F s 97 2.102979 4 C s 159 -2.019365 6 F s Vector 281 Occ=0.000000D+00 E= 2.572026D+00 MO Center= -2.2D-01, 4.3D-01, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.150268 10 C s 97 2.444484 4 C s 362 -2.131980 13 C s 273 1.656720 10 C py 358 1.613566 13 C s 14 -1.539418 1 F s 42 1.487430 2 C pz 246 -1.332482 9 F s 187 -1.306629 7 C pz 43 -1.243912 2 C s Vector 282 Occ=0.000000D+00 E= 2.585551D+00 MO Center= 5.4D-01, -1.9D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.423839 7 C s 97 -5.544387 4 C s 271 3.917177 10 C s 360 3.339722 13 C py 387 2.846947 14 F s 272 -2.460773 10 C px 329 -2.454160 12 F s 391 2.386422 14 F s 275 -2.212752 10 C s 362 2.220437 13 C s Vector 283 Occ=0.000000D+00 E= 2.600837D+00 MO Center= 5.9D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.313543 13 C px 416 -3.430088 15 F s 39 3.306775 2 C s 445 2.579589 16 F s 420 -2.524043 15 F s 275 2.413444 10 C s 449 2.123180 16 F s 97 -1.865375 4 C s 186 -1.822903 7 C py 374 1.804166 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.632068D+00 MO Center= 5.2D-01, -2.5D-01, 8.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.304783 7 C s 271 -4.942019 10 C s 188 3.292235 7 C s 275 -3.137734 10 C s 358 -3.031177 13 C s 187 2.906314 7 C pz 360 2.692137 13 C py 97 2.317316 4 C s 272 2.311210 10 C px 213 -2.140507 8 F s Vector 285 Occ=0.000000D+00 E= 2.649428D+00 MO Center= 6.2D-01, -1.4D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.824093 7 C s 358 -3.615638 13 C s 300 2.916670 11 F s 97 -2.739591 4 C s 273 2.689161 10 C py 272 -2.612995 10 C px 100 -2.272210 4 C pz 329 -2.109472 12 F s 304 1.976213 11 F s 187 1.829441 7 C pz Vector 286 Occ=0.000000D+00 E= 2.652405D+00 MO Center= -2.3D-01, 4.6D-02, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.007156 10 C s 184 -5.756046 7 C s 39 4.491348 2 C s 97 -4.471796 4 C s 186 -2.877624 7 C py 100 -2.490234 4 C pz 267 -2.462062 10 C s 358 -2.374170 13 C s 246 2.146633 9 F s 242 2.070901 9 F s Vector 287 Occ=0.000000D+00 E= 2.671478D+00 MO Center= 5.8D-02, -1.9D-01, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.727773 4 C s 271 -3.808061 10 C s 275 -2.405013 10 C s 126 2.201750 5 F s 100 -2.081801 4 C pz 93 -1.944998 4 C s 155 -1.593720 6 F s 101 1.495916 4 C s 184 -1.445161 7 C s 159 -1.383290 6 F s Vector 288 Occ=0.000000D+00 E= 2.683632D+00 MO Center= -1.7D-01, 5.8D-02, -2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.509783 7 C py 271 -2.884305 10 C s 213 2.811363 8 F s 184 2.658986 7 C s 39 -2.494101 2 C s 100 1.970027 4 C pz 35 1.891538 2 C s 201 -1.855521 7 C dyy 242 -1.854349 9 F s 155 1.807684 6 F s Vector 289 Occ=0.000000D+00 E= 2.699091D+00 MO Center= -5.0D-01, -1.4D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.775490 6 F s 100 2.238453 4 C pz 186 -2.135082 7 C py 93 -2.091852 4 C s 116 -1.883572 4 C dzz 97 1.779219 4 C s 98 1.643548 4 C px 272 1.635648 10 C px 99 1.538317 4 C py 101 1.389379 4 C s Vector 290 Occ=0.000000D+00 E= 2.722161D+00 MO Center= 4.2D-01, -2.6D-01, -1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.294665 7 C s 97 -5.421957 4 C s 188 -3.611060 7 C s 362 2.811049 13 C s 180 -2.231806 7 C s 358 -2.233905 13 C s 187 2.169132 7 C pz 361 2.075338 13 C pz 201 -1.802292 7 C dyy 300 -1.671898 11 F s Vector 291 Occ=0.000000D+00 E= 2.736733D+00 MO Center= 1.9D-01, 1.4D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.895816 10 C s 184 -4.798318 7 C s 358 -2.916522 13 C s 273 -2.435107 10 C py 187 -2.283864 7 C pz 126 2.249752 5 F s 288 -2.165888 10 C dyy 267 -2.121369 10 C s 329 1.916717 12 F s 242 -1.753582 9 F s Vector 292 Occ=0.000000D+00 E= 2.789720D+00 MO Center= -5.3D-01, 3.5D-01, -7.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.301530 4 C s 39 -5.440814 2 C s 101 -4.649482 4 C s 184 -4.509828 7 C s 185 2.593186 7 C px 466 2.297986 17 H s 99 2.225690 4 C py 43 2.145214 2 C s 41 1.800400 2 C py 271 1.762996 10 C s Vector 293 Occ=0.000000D+00 E= 2.814819D+00 MO Center= -6.0D-01, 4.9D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.183565 10 C s 358 -5.679662 13 C s 101 5.565404 4 C s 39 5.053643 2 C s 275 -5.028627 10 C s 466 -2.755058 17 H s 267 -2.733671 10 C s 97 -2.440678 4 C s 272 -2.445631 10 C px 362 2.345327 13 C s Vector 294 Occ=0.000000D+00 E= 2.826911D+00 MO Center= -8.1D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.970565 10 C s 39 3.699901 2 C s 101 3.581958 4 C s 466 -2.623775 17 H s 43 -2.038784 2 C s 57 1.908120 2 C dyz 97 -1.766275 4 C s 99 -1.658533 4 C py 187 -1.636558 7 C pz 242 -1.601943 9 F s Vector 295 Occ=0.000000D+00 E= 2.914164D+00 MO Center= -1.6D-01, -8.0D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.905099 10 C s 271 -5.344893 10 C s 358 4.090367 13 C s 362 -2.952068 13 C s 97 2.867150 4 C s 466 -2.642535 17 H s 185 2.493850 7 C px 354 -2.343149 13 C s 101 -2.260354 4 C s 184 2.250896 7 C s Vector 296 Occ=0.000000D+00 E= 2.938574D+00 MO Center= 2.9D-01, 1.2D-01, -1.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.881504 9 F s 286 2.595792 10 C dxy 186 -2.132313 7 C py 43 2.066646 2 C s 185 -2.023902 7 C px 466 -1.843030 17 H s 203 -1.744240 7 C dzz 275 -1.711585 10 C s 187 1.558640 7 C pz 373 -1.539696 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982209D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.397639 4 C s 275 -3.576311 10 C s 101 3.119156 4 C s 466 -2.645197 17 H s 40 -2.545613 2 C px 43 -2.524386 2 C s 362 1.974034 13 C s 39 -1.943865 2 C s 358 -1.634636 13 C s 116 -1.531768 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000247D+00 MO Center= -6.7D-01, -4.7D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.079056 4 C s 39 3.720805 2 C s 184 3.455992 7 C s 99 -2.683346 4 C py 112 2.552711 4 C dxy 213 2.055649 8 F s 199 2.036352 7 C dxy 186 1.908269 7 C py 273 1.653829 10 C py 333 -1.631273 12 F s Vector 299 Occ=0.000000D+00 E= 3.048143D+00 MO Center= -1.5D-02, -2.4D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.059448 7 C s 271 -3.164975 10 C s 113 2.294010 4 C dxz 186 2.280904 7 C py 187 2.216998 7 C pz 272 2.047965 10 C px 200 1.993243 7 C dxz 100 -1.860851 4 C pz 180 -1.768288 7 C s 466 -1.650580 17 H s Vector 300 Occ=0.000000D+00 E= 3.117468D+00 MO Center= -1.1D-03, 3.6D-02, -1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.894250 7 C s 43 2.744544 2 C s 184 2.425099 7 C s 97 -2.274049 4 C s 274 1.939265 10 C pz 213 1.830089 8 F s 358 -1.406327 13 C s 201 -1.382656 7 C dyy 98 -1.368623 4 C px 99 1.372679 4 C py Vector 301 Occ=0.000000D+00 E= 3.135557D+00 MO Center= 4.0D-01, -1.3D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.795349 2 C s 184 2.343673 7 C s 287 -1.862896 10 C dxz 373 1.786485 13 C dxy 271 -1.732893 10 C s 272 1.664736 10 C px 300 -1.566891 11 F s 188 -1.540283 7 C s 376 1.504475 13 C dyz 374 -1.258850 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152184D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.831932 7 C s 271 1.919775 10 C s 329 1.836359 12 F s 273 -1.800368 10 C py 362 -1.776093 13 C s 184 -1.676434 7 C s 288 -1.615999 10 C dyy 376 1.573016 13 C dyz 289 1.508129 10 C dyz 275 -1.411106 10 C s Vector 303 Occ=0.000000D+00 E= 3.245777D+00 MO Center= -3.6D-02, -7.1D-02, -1.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.909429 10 C s 188 2.659695 7 C s 416 2.059371 15 F s 329 1.936303 12 F s 126 -1.871355 5 F s 155 -1.740879 6 F s 185 -1.740015 7 C px 358 -1.721679 13 C s 445 1.722483 16 F s 362 -1.688266 13 C s Vector 304 Occ=0.000000D+00 E= 3.306777D+00 MO Center= -4.9D-01, 7.0D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.928322 7 C s 39 2.219650 2 C s 242 -1.904326 9 F s 101 -1.645835 4 C s 275 -1.435830 10 C s 466 1.376016 17 H s 99 -1.251228 4 C py 246 -1.141917 9 F s 186 1.093512 7 C py 53 -1.053203 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.328643D+00 MO Center= -4.2D-02, -5.2D-02, -3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.403299 7 C s 300 1.040206 11 F s 155 1.031467 6 F s 100 0.996839 4 C pz 272 -0.966746 10 C px 35 -0.951800 2 C s 466 0.869837 17 H s 101 -0.850310 4 C s 39 0.754110 2 C s 184 -0.756529 7 C s Vector 306 Occ=0.000000D+00 E= 3.348850D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.725418 2 C dyz 68 1.447289 3 F s 38 1.434423 2 C pz 100 1.284020 4 C pz 55 1.254683 2 C dxz 42 1.208236 2 C pz 54 -1.058423 2 C dxy 126 -0.874166 5 F s 155 0.853183 6 F s 10 -0.792640 1 F s Vector 307 Occ=0.000000D+00 E= 3.365557D+00 MO Center= -2.2D-01, 1.5D-01, -9.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.557997 7 C s 101 -2.260885 4 C s 39 2.055001 2 C s 57 -1.644984 2 C dyz 10 1.439719 1 F s 300 -1.421848 11 F s 100 -1.351375 4 C pz 98 1.274731 4 C px 185 1.272172 7 C px 387 -1.277435 14 F s Vector 308 Occ=0.000000D+00 E= 3.383962D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.916953 4 C s 275 -2.274906 10 C s 188 -2.082577 7 C s 272 -2.061798 10 C px 39 -1.914649 2 C s 300 1.884816 11 F s 271 1.564865 10 C s 466 -1.527921 17 H s 445 1.225438 16 F s 41 1.156120 2 C py Vector 309 Occ=0.000000D+00 E= 3.398753D+00 MO Center= 2.4D-02, -5.4D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.988723 15 F s 275 1.803963 10 C s 39 -1.570205 2 C s 188 -1.516273 7 C s 360 -1.494480 13 C py 374 -1.496072 13 C dxz 271 -1.451712 10 C s 186 1.243851 7 C py 359 -1.180747 13 C px 361 -1.113168 13 C pz Vector 310 Occ=0.000000D+00 E= 3.430763D+00 MO Center= 1.1D-01, -5.9D-02, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.145575 4 C s 358 2.570579 13 C s 184 -1.985096 7 C s 466 -1.917347 17 H s 39 -1.625184 2 C s 242 -1.624714 9 F s 387 -1.572406 14 F s 360 -1.479306 13 C py 187 -1.449376 7 C pz 35 1.347420 2 C s Vector 311 Occ=0.000000D+00 E= 3.457241D+00 MO Center= -2.5D-02, -2.4D-02, 7.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.428895 4 C s 126 -1.840489 5 F s 300 -1.574096 11 F s 39 -1.538022 2 C s 213 -1.447761 8 F s 329 -1.448707 12 F s 274 -1.436942 10 C pz 416 -1.388014 15 F s 374 1.322125 13 C dxz 35 1.270739 2 C s Vector 312 Occ=0.000000D+00 E= 3.460380D+00 MO Center= -1.3D+00, 6.5D-01, -6.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.909454 7 C s 466 -2.386849 17 H s 43 -1.851925 2 C s 97 1.789857 4 C s 98 1.721881 4 C px 41 -1.643563 2 C py 40 -1.524123 2 C px 14 1.286657 1 F s 56 1.178802 2 C dyy 53 1.152194 2 C dxx Vector 313 Occ=0.000000D+00 E= 3.464924D+00 MO Center= -7.1D-01, 4.7D-01, -3.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.770963 13 C s 55 1.924338 2 C dxz 155 -1.658335 6 F s 100 -1.549805 4 C pz 242 -1.470023 9 F s 445 -1.453376 16 F s 42 1.330857 2 C pz 202 -1.333026 7 C dyz 466 -1.314879 17 H s 10 -1.121785 1 F s Vector 314 Occ=0.000000D+00 E= 3.483126D+00 MO Center= -1.4D-01, 9.3D-02, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.242393 10 C s 373 2.318876 13 C dxy 101 -2.139032 4 C s 155 2.043195 6 F s 445 1.885358 16 F s 115 -1.566640 4 C dyz 358 -1.529590 13 C s 41 -1.515996 2 C py 359 1.467269 13 C px 362 -1.413163 13 C s Vector 315 Occ=0.000000D+00 E= 3.517568D+00 MO Center= 1.5D-01, -3.4D-02, 7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.160253 7 C s 101 -4.355302 4 C s 376 -2.525446 13 C dyz 273 -1.801273 10 C py 300 -1.693268 11 F s 358 1.676850 13 C s 272 1.566362 10 C px 374 1.450138 13 C dxz 387 -1.441052 14 F s 391 -1.371816 14 F s Vector 316 Occ=0.000000D+00 E= 3.528613D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.149858 10 C s 374 -2.410349 13 C dxz 362 -2.275352 13 C s 376 -1.933869 13 C dyz 271 1.636694 10 C s 361 -1.598809 13 C pz 267 -1.418165 10 C s 290 -1.380415 10 C dzz 373 1.335484 13 C dxy 360 1.319981 13 C py Vector 317 Occ=0.000000D+00 E= 3.558613D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.497803 7 C s 358 4.497047 13 C s 361 -4.430557 13 C pz 275 -4.332868 10 C s 274 -3.526305 10 C pz 271 -2.531308 10 C s 272 1.936125 10 C px 377 1.885756 13 C dzz 101 -1.704055 4 C s 287 1.698296 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573065D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.689532 4 C s 188 -5.281614 7 C s 99 3.527233 4 C py 54 3.030353 2 C dxy 39 -2.563322 2 C s 41 2.524169 2 C py 275 1.990795 10 C s 43 -1.771583 2 C s 187 -1.451997 7 C pz 114 1.370658 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619080D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.453661 10 C s 185 3.184300 7 C px 187 2.827341 7 C pz 98 2.702392 4 C px 272 2.226490 10 C px 100 1.891825 4 C pz 111 1.801493 4 C dxx 97 1.717010 4 C s 200 1.688995 7 C dxz 274 1.592202 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630276D+00 MO Center= 1.9D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.661811 2 C s 188 2.560905 7 C s 185 1.956618 7 C px 43 -1.874389 2 C s 272 1.724694 10 C px 273 -1.646945 10 C py 200 -1.521194 7 C dxz 329 1.528702 12 F s 98 1.474977 4 C px 112 -1.432438 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655733D+00 MO Center= -3.5D-02, -6.0D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.243896 4 C s 43 -3.549770 2 C s 184 -3.348349 7 C s 98 2.715763 4 C px 274 -2.573246 10 C pz 188 -2.525278 7 C s 112 2.448769 4 C dxy 287 2.267135 10 C dxz 186 -2.108944 7 C py 187 -2.040022 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670781D+00 MO Center= -6.2D-01, 4.1D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.103616 4 C s 39 3.878419 2 C s 184 -3.671114 7 C s 40 3.021366 2 C px 43 -2.578994 2 C s 68 -2.280057 3 F s 329 2.138298 12 F s 466 2.104111 17 H s 36 1.926762 2 C px 99 -1.905769 4 C py Vector 323 Occ=0.000000D+00 E= 3.681146D+00 MO Center= -2.4D-01, 4.8D-02, -5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.458278 7 C s 101 -2.852274 4 C s 274 2.221857 10 C pz 187 2.152513 7 C pz 115 -2.055780 4 C dyz 287 -2.047302 10 C dxz 126 -2.022237 5 F s 466 1.726548 17 H s 98 -1.595869 4 C px 10 -1.489429 1 F s Vector 324 Occ=0.000000D+00 E= 3.696432D+00 MO Center= 5.7D-02, -7.4D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.634257 10 C dyz 97 2.476094 4 C s 271 -2.310695 10 C s 185 1.942122 7 C px 115 -1.716592 4 C dyz 98 1.615637 4 C px 113 1.609833 4 C dxz 287 -1.507196 10 C dxz 199 1.415799 7 C dxy 112 1.369787 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703443D+00 MO Center= -1.8D-01, -1.4D-02, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.928131 4 C s 275 -5.694252 10 C s 112 2.459405 4 C dxy 43 -2.251400 2 C s 186 -2.197962 7 C py 362 2.070826 13 C s 289 -1.798692 10 C dyz 286 -1.777372 10 C dxy 115 1.654598 4 C dyz 185 -1.479539 7 C px Vector 326 Occ=0.000000D+00 E= 3.718834D+00 MO Center= -2.9D-01, -9.9D-02, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.232729 7 C s 113 -3.560656 4 C dxz 184 2.745078 7 C s 202 2.181817 7 C dyz 200 -2.042896 7 C dxz 275 -1.933402 10 C s 289 1.589347 10 C dyz 187 1.483520 7 C pz 199 1.401733 7 C dxy 43 -1.266764 2 C s Vector 327 Occ=0.000000D+00 E= 3.793159D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.921854 7 C s 275 -5.665463 10 C s 199 -2.822724 7 C dxy 198 -2.674369 7 C dxx 112 -2.279855 4 C dxy 289 2.203763 10 C dyz 290 2.212854 10 C dzz 300 -2.091289 11 F s 329 1.856182 12 F s 200 -1.785645 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822411D+00 MO Center= -8.1D-02, -8.9D-02, -5.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.787216 8 F s 242 -3.742714 9 F s 186 2.784102 7 C py 200 -2.680167 7 C dxz 466 2.258081 17 H s 115 2.239271 4 C dyz 182 2.075722 7 C py 155 -2.037467 6 F s 188 1.998661 7 C s 201 -2.005601 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883044D+00 MO Center= -1.2D-01, -1.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.698690 2 C s 466 2.314408 17 H s 40 2.184397 2 C px 185 -2.042239 7 C px 242 1.996879 9 F s 358 -1.951617 13 C s 213 -1.789257 8 F s 99 -1.750073 4 C py 126 1.758408 5 F s 274 1.741895 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949678D+00 MO Center= -6.6D-01, 3.0D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.244728 13 C s 275 -3.121437 10 C s 43 2.970902 2 C s 188 -2.953837 7 C s 466 2.558521 17 H s 155 2.538810 6 F s 416 2.457824 15 F s 445 -2.325480 16 F s 126 -2.269970 5 F s 359 -2.129678 13 C px Vector 331 Occ=0.000000D+00 E= 4.001534D+00 MO Center= -1.4D+00, 1.3D+00, -9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.278037 3 F s 10 -4.244341 1 F s 275 -3.486309 10 C s 14 2.501163 1 F s 72 -2.436462 3 F s 362 2.346969 13 C s 329 -1.941445 12 F s 155 -1.844831 6 F s 38 1.791933 2 C pz 271 1.783419 10 C s Vector 332 Occ=0.000000D+00 E= 4.036897D+00 MO Center= 1.8D-01, -6.1D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.499460 14 F s 445 -5.355244 16 F s 101 -4.597687 4 C s 275 -3.098287 10 C s 43 2.746728 2 C s 188 2.677257 7 C s 356 2.320753 13 C py 360 2.330576 13 C py 389 2.287713 14 F py 126 -1.990926 5 F s Vector 333 Occ=0.000000D+00 E= 4.048580D+00 MO Center= -1.4D+00, 7.4D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.552455 15 F s 10 3.421567 1 F s 42 -3.116772 2 C pz 271 -3.126947 10 C s 188 -2.001274 7 C s 101 1.968175 4 C s 68 -1.916762 3 F s 387 -1.881459 14 F s 445 -1.561131 16 F s 72 -1.486873 3 F s Vector 334 Occ=0.000000D+00 E= 4.052240D+00 MO Center= 1.2D-01, 2.8D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.168525 15 F s 445 -3.459338 16 F s 184 -2.742795 7 C s 68 2.509249 3 F s 300 2.267790 11 F s 358 -2.139945 13 C s 387 -1.865588 14 F s 42 1.704854 2 C pz 359 -1.602629 13 C px 433 -1.606398 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.099885D+00 MO Center= -5.7D-01, -1.8D-01, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.010020 10 C s 155 4.804467 6 F s 126 -3.974993 5 F s 329 -3.722550 12 F s 213 3.418183 8 F s 362 3.339808 13 C s 97 -3.311659 4 C s 188 2.912713 7 C s 300 2.016753 11 F s 130 1.862465 5 F s Vector 336 Occ=0.000000D+00 E= 4.118944D+00 MO Center= -7.7D-02, 3.4D-01, -3.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.701237 4 C s 242 -4.973979 9 F s 43 -4.135237 2 C s 188 -4.128684 7 C s 416 3.106215 15 F s 10 -3.077098 1 F s 68 -3.029473 3 F s 329 2.997011 12 F s 97 -2.936780 4 C s 300 -2.705678 11 F s Vector 337 Occ=0.000000D+00 E= 4.127916D+00 MO Center= -1.5D+00, 4.8D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.935619 2 C s 184 3.474413 7 C s 155 -2.190053 6 F s 101 2.024159 4 C s 97 -1.821398 4 C s 199 -1.750047 7 C dxy 53 -1.615801 2 C dxx 35 -1.578909 2 C s 112 -1.460224 4 C dxy 40 1.378094 2 C px Vector 338 Occ=0.000000D+00 E= 4.141150D+00 MO Center= 6.0D-01, -1.0D-01, 7.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.056304 10 C s 188 5.030558 7 C s 300 -4.375341 11 F s 416 3.897497 15 F s 358 -3.629389 13 C s 445 3.133101 16 F s 213 3.096024 8 F s 39 -2.979839 2 C s 362 2.993953 13 C s 10 2.836184 1 F s Vector 339 Occ=0.000000D+00 E= 4.188169D+00 MO Center= 1.9D-01, -2.1D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.825171 11 F s 155 -5.272190 6 F s 101 -4.440721 4 C s 387 3.629924 14 F s 68 -2.978145 3 F s 275 2.962198 10 C s 126 2.853391 5 F s 329 -2.617570 12 F s 100 -2.407827 4 C pz 272 -2.246561 10 C px Vector 340 Occ=0.000000D+00 E= 4.226752D+00 MO Center= 2.0D-01, -2.1D-01, 3.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.943412 9 F s 213 4.664946 8 F s 358 4.346157 13 C s 97 3.992808 4 C s 43 3.539197 2 C s 445 -3.509850 16 F s 10 3.005103 1 F s 101 -2.629743 4 C s 387 -2.600215 14 F s 39 -2.371401 2 C s Vector 341 Occ=0.000000D+00 E= 4.254482D+00 MO Center= 3.6D-01, 2.0D-01, 8.4D-04, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.533842 10 C s 68 -4.020528 3 F s 329 -4.028465 12 F s 300 -3.802197 11 F s 101 -3.678719 4 C s 155 -3.591779 6 F s 10 -3.467862 1 F s 39 2.852981 2 C s 97 2.393490 4 C s 213 -2.277100 8 F s Vector 342 Occ=0.000000D+00 E= 4.276124D+00 MO Center= 2.9D-01, -1.7D-01, 6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.099782 7 C s 97 -3.573136 4 C s 445 3.273169 16 F s 275 -2.660245 10 C s 387 2.634730 14 F s 213 -2.579152 8 F s 362 2.512502 13 C s 10 1.907341 1 F s 358 -1.785744 13 C s 130 1.757028 5 F s Vector 343 Occ=0.000000D+00 E= 4.285614D+00 MO Center= -2.7D-02, -2.4D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.158196 4 C s 97 3.260840 4 C s 329 3.005285 12 F s 184 -2.901829 7 C s 126 -2.410143 5 F s 43 -2.085876 2 C s 271 -1.989864 10 C s 188 -1.672275 7 C s 10 -1.548916 1 F s 358 1.412324 13 C s Vector 344 Occ=0.000000D+00 E= 4.312775D+00 MO Center= -1.2D-01, -5.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.643712 4 C s 126 6.271115 5 F s 184 -5.407061 7 C s 43 -4.942853 2 C s 271 4.199484 10 C s 213 4.175083 8 F s 97 -4.055982 4 C s 329 -3.871095 12 F s 188 -3.608818 7 C s 155 3.241571 6 F s Vector 345 Occ=0.000000D+00 E= 4.322878D+00 MO Center= -1.3D-01, 7.3D-01, -5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.968843 10 C s 362 -4.239369 13 C s 242 4.210092 9 F s 329 4.171547 12 F s 271 -3.055989 10 C s 184 -2.992400 7 C s 300 2.677224 11 F s 126 -2.259169 5 F s 445 1.938699 16 F s 101 -1.850188 4 C s Vector 346 Occ=0.000000D+00 E= 4.328654D+00 MO Center= -6.6D-02, -1.9D-01, 4.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.239268 7 C s 184 -7.851881 7 C s 275 -6.243281 10 C s 242 4.968313 9 F s 101 -4.858038 4 C s 213 3.652753 8 F s 10 -3.261093 1 F s 445 -3.203992 16 F s 155 2.367379 6 F s 191 1.969481 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356493D+00 MO Center= 1.3D-01, -1.1D-01, -3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.917096 4 C s 275 -12.990796 10 C s 362 8.819735 13 C s 43 -8.385895 2 C s 188 -3.722349 7 C s 103 3.127262 4 C py 300 -3.006245 11 F s 126 2.903180 5 F s 155 2.719097 6 F s 304 2.712685 11 F s Vector 348 Occ=0.000000D+00 E= 4.368824D+00 MO Center= 4.6D-01, -8.3D-01, -8.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.743074 7 C s 275 -12.620164 10 C s 101 -11.396308 4 C s 213 4.969325 8 F s 217 -3.276799 8 F s 242 3.109324 9 F s 191 2.963080 7 C pz 102 -2.632376 4 C px 271 -2.635521 10 C s 246 -2.484023 9 F s Vector 349 Occ=0.000000D+00 E= 4.380974D+00 MO Center= 3.3D-01, -1.1D-01, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.151467 7 C s 275 -3.554410 10 C s 271 3.523738 10 C s 300 -3.453977 11 F s 213 -3.053183 8 F s 242 2.910091 9 F s 97 -2.649879 4 C s 449 2.530570 16 F s 101 2.497523 4 C s 445 -2.509315 16 F s Vector 350 Occ=0.000000D+00 E= 4.405543D+00 MO Center= -7.3D-02, -7.7D-02, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.105956 10 C s 362 -4.364246 13 C s 242 -3.628001 9 F s 271 3.040300 10 C s 358 -3.033752 13 C s 43 -2.913370 2 C s 188 2.806135 7 C s 184 2.520124 7 C s 97 2.275024 4 C s 126 -2.199970 5 F s Vector 351 Occ=0.000000D+00 E= 4.418370D+00 MO Center= -5.8D-01, 2.8D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.091453 4 C s 275 -6.207392 10 C s 43 -6.161507 2 C s 97 3.551190 4 C s 188 2.852345 7 C s 329 -2.752094 12 F s 126 2.578753 5 F s 130 -2.516347 5 F s 39 -2.381527 2 C s 213 -2.154005 8 F s Vector 352 Occ=0.000000D+00 E= 4.429201D+00 MO Center= 1.4D-02, 2.8D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.835886 10 C s 362 -5.828813 13 C s 329 5.516774 12 F s 101 4.802728 4 C s 126 4.466690 5 F s 43 -4.269020 2 C s 333 -4.063382 12 F s 130 -3.417014 5 F s 184 -3.322578 7 C s 213 2.286524 8 F s Vector 353 Occ=0.000000D+00 E= 4.477516D+00 MO Center= -2.6D-01, 8.7D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.223736 2 C s 101 -2.265663 4 C s 271 -1.938245 10 C s 97 1.891675 4 C s 213 1.877377 8 F s 362 -1.733886 13 C s 181 -1.666359 7 C px 184 -1.666636 7 C s 358 -1.673905 13 C s 39 1.642066 2 C s Vector 354 Occ=0.000000D+00 E= 4.860383D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.722865 4 C s 43 -5.632016 2 C s 188 -2.512828 7 C s 184 1.540678 7 C s 36 -1.414976 2 C px 275 -1.414360 10 C s 103 1.365967 4 C py 467 1.347904 17 H s 469 -1.204486 17 H px 97 -1.017095 4 C s Vector 355 Occ=0.000000D+00 E= 6.302520D+00 MO Center= 1.2D+00, -7.8D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.057087 7 C s 101 -2.174661 4 C s 278 1.983555 10 C pz 362 -1.823952 13 C s 275 -1.294078 10 C s 43 1.271058 2 C s 190 0.944951 7 C py 384 0.884605 14 F px 271 0.864731 10 C s 380 -0.712794 14 F px Vector 356 Occ=0.000000D+00 E= 6.312565D+00 MO Center= 3.1D-01, -4.6D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.722322 10 C s 188 1.648449 7 C s 43 -1.321537 2 C s 103 0.853493 4 C py 213 0.762513 8 F s 189 -0.756416 7 C px 362 0.707649 13 C s 97 0.697534 4 C s 414 0.671350 15 F py 273 -0.636754 10 C py Vector 357 Occ=0.000000D+00 E= 6.323068D+00 MO Center= -4.4D-01, 1.1D+00, -9.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.796370 2 C s 188 -2.774822 7 C s 39 1.995174 2 C s 97 -1.509763 4 C s 101 -1.247185 4 C s 362 0.885834 13 C s 14 -0.855275 1 F s 67 0.824042 3 F pz 191 -0.764557 7 C pz 103 -0.747603 4 C py Vector 358 Occ=0.000000D+00 E= 6.331607D+00 MO Center= -3.5D-01, 2.5D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.865266 2 C s 184 -1.033349 7 C s 72 -0.785154 3 F s 188 -0.754596 7 C s 443 -0.715265 16 F py 43 0.685635 2 C s 41 0.652040 2 C py 35 -0.577918 2 C s 439 0.571608 16 F py 14 -0.523487 1 F s Vector 359 Occ=0.000000D+00 E= 6.334372D+00 MO Center= 5.8D-01, -1.1D-01, 1.7D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.955769 10 C s 362 -2.331781 13 C s 43 -1.804858 2 C s 97 -1.474295 4 C s 360 -1.155968 13 C py 188 1.124768 7 C s 189 -1.048115 7 C px 391 -0.992595 14 F s 449 0.915974 16 F s 414 -0.887620 15 F py Vector 360 Occ=0.000000D+00 E= 6.343085D+00 MO Center= 2.9D-03, 2.0D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.268511 7 C s 39 -2.352764 2 C s 275 -2.310407 10 C s 43 -1.970043 2 C s 102 -1.225057 4 C px 101 -1.212223 4 C s 278 1.084077 10 C pz 184 1.037542 7 C s 276 0.759268 10 C px 35 0.667456 2 C s Vector 361 Occ=0.000000D+00 E= 6.354628D+00 MO Center= 4.2D-01, 5.3D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.597949 10 C s 362 -3.097543 13 C s 188 -3.035788 7 C s 358 -2.516815 13 C s 101 2.323809 4 C s 184 1.450269 7 C s 43 -1.365256 2 C s 365 0.922410 13 C pz 391 0.895061 14 F s 449 0.886546 16 F s Vector 362 Occ=0.000000D+00 E= 6.366038D+00 MO Center= -5.6D-01, 4.4D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.138984 10 C s 101 -3.913883 4 C s 189 -3.053349 7 C px 278 -1.915598 10 C pz 191 -1.786178 7 C pz 102 -1.516809 4 C px 97 1.316910 4 C s 39 -1.203500 2 C s 188 -1.175262 7 C s 358 1.097347 13 C s Vector 363 Occ=0.000000D+00 E= 6.380249D+00 MO Center= 7.5D-02, 8.4D-02, 7.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.419416 4 C s 188 -3.746946 7 C s 102 1.544461 4 C px 189 1.205082 7 C px 358 1.169013 13 C s 43 -1.072284 2 C s 184 1.030877 7 C s 97 -0.806327 4 C s 39 0.752693 2 C s 7 0.723511 1 F px Vector 364 Occ=0.000000D+00 E= 6.398792D+00 MO Center= -1.6D-01, 1.8D-01, -1.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.441753 10 C s 101 -2.337931 4 C s 188 -1.666749 7 C s 449 -1.083039 16 F s 362 -1.074588 13 C s 191 -1.013260 7 C pz 359 -0.993568 13 C px 189 -0.900983 7 C px 271 -0.877235 10 C s 384 -0.751933 14 F px Vector 365 Occ=0.000000D+00 E= 6.400101D+00 MO Center= 5.2D-01, -4.7D-02, 1.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.828514 4 C s 188 -2.989386 7 C s 97 -2.052409 4 C s 362 -2.002631 13 C s 39 1.726518 2 C s 275 1.333567 10 C s 358 -1.190382 13 C s 43 -0.985365 2 C s 272 -0.874159 10 C px 304 0.802499 11 F s Vector 366 Occ=0.000000D+00 E= 6.404633D+00 MO Center= 1.9D-01, 2.3D-01, 1.0D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.693308 7 C s 101 2.461187 4 C s 275 2.279755 10 C s 271 -1.705782 10 C s 360 -1.096838 13 C py 43 -1.064191 2 C s 391 -1.047013 14 F s 362 -1.037900 13 C s 189 0.801762 7 C px 329 0.791691 12 F s Vector 367 Occ=0.000000D+00 E= 6.410658D+00 MO Center= -5.9D-02, -6.9D-02, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.232051 13 C s 101 1.773661 4 C s 271 -1.723496 10 C s 275 1.599458 10 C s 188 -1.520987 7 C s 43 -0.981032 2 C s 354 -0.918838 13 C s 184 0.876090 7 C s 420 -0.812976 15 F s 39 0.738298 2 C s Vector 368 Occ=0.000000D+00 E= 6.416137D+00 MO Center= 7.6D-02, -3.6D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.984243 4 C s 275 2.715663 10 C s 188 -2.362730 7 C s 43 -1.322925 2 C s 362 -0.997098 13 C s 184 -0.985540 7 C s 217 -0.931507 8 F s 187 -0.899010 7 C pz 358 0.876085 13 C s 186 -0.831842 7 C py Vector 369 Occ=0.000000D+00 E= 6.422543D+00 MO Center= -3.9D-01, -3.3D-01, -7.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.733918 4 C s 188 -2.420596 7 C s 102 1.467493 4 C px 362 -0.965268 13 C s 43 -0.956305 2 C s 189 0.923351 7 C px 271 -0.907385 10 C s 130 -0.896447 5 F s 152 -0.858936 6 F px 98 -0.711061 4 C px Vector 370 Occ=0.000000D+00 E= 6.435842D+00 MO Center= 2.5D-01, -1.6D-01, -2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.251738 7 C s 362 -1.914323 13 C s 101 1.681362 4 C s 43 -1.488108 2 C s 184 -1.458137 7 C s 333 -1.258769 12 F s 130 -1.167522 5 F s 273 1.146567 10 C py 100 1.140435 4 C pz 278 0.871101 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446727D+00 MO Center= 3.8D-01, -2.8D-01, -4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.487884 10 C s 188 3.395106 7 C s 101 -1.793424 4 C s 97 1.767540 4 C s 271 1.658809 10 C s 362 1.294101 13 C s 187 -1.241481 7 C pz 217 -1.021153 8 F s 246 -1.012545 9 F s 186 -0.985889 7 C py Vector 372 Occ=0.000000D+00 E= 6.456447D+00 MO Center= 5.8D-01, -3.1D-01, 7.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.062643 13 C s 362 1.466018 13 C s 275 1.408494 10 C s 333 -1.317896 12 F s 43 -1.278732 2 C s 354 -1.255158 13 C s 449 -1.201669 16 F s 272 1.149474 10 C px 246 -1.134905 9 F s 186 1.019678 7 C py Vector 373 Occ=0.000000D+00 E= 6.463300D+00 MO Center= -7.8D-02, 2.2D-01, 2.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.936991 4 C s 43 -2.829089 2 C s 275 -2.299418 10 C s 39 2.215179 2 C s 362 2.067562 13 C s 103 1.517835 4 C py 97 -1.420749 4 C s 271 1.411910 10 C s 99 -1.183381 4 C py 272 -1.089415 10 C px Vector 374 Occ=0.000000D+00 E= 6.505523D+00 MO Center= -6.7D-01, 2.9D-01, 7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.174285 4 C s 188 -4.922862 7 C s 275 3.944839 10 C s 184 2.701851 7 C s 362 -1.905390 13 C s 43 -1.524214 2 C s 445 1.350575 16 F s 272 1.116345 10 C px 155 -1.092255 6 F s 102 1.079884 4 C px Vector 375 Occ=0.000000D+00 E= 6.517755D+00 MO Center= -6.5D-01, -3.3D-01, -7.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.872249 7 C s 101 -3.510844 4 C s 97 3.178617 4 C s 275 -2.984472 10 C s 184 -2.582419 7 C s 271 2.443854 10 C s 39 -2.071882 2 C s 358 -1.181217 13 C s 191 1.119687 7 C pz 130 -1.066644 5 F s Vector 376 Occ=0.000000D+00 E= 6.528905D+00 MO Center= 7.8D-01, 1.1D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.277018 10 C s 188 -1.643836 7 C s 101 -1.464405 4 C s 97 -1.268769 4 C s 185 1.214218 7 C px 159 1.183400 6 F s 186 1.179548 7 C py 217 0.992261 8 F s 43 0.958781 2 C s 328 -0.941344 12 F pz Vector 377 Occ=0.000000D+00 E= 6.545252D+00 MO Center= -6.2D-01, -2.2D-01, -6.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.615919 4 C s 362 -3.549951 13 C s 43 -3.320234 2 C s 188 3.044223 7 C s 97 2.964828 4 C s 275 2.854006 10 C s 217 -2.172202 8 F s 130 -1.788664 5 F s 184 1.662621 7 C s 39 1.649142 2 C s Vector 378 Occ=0.000000D+00 E= 6.558865D+00 MO Center= 6.0D-01, -2.4D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.165380 10 C s 362 -5.105380 13 C s 188 3.084692 7 C s 184 3.013285 7 C s 271 1.771925 10 C s 246 -1.746606 9 F s 278 1.753907 10 C pz 333 -1.667322 12 F s 101 -1.614326 4 C s 242 -1.528133 9 F s Vector 379 Occ=0.000000D+00 E= 6.575219D+00 MO Center= -4.3D-02, -1.9D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.529034 4 C s 184 -3.523354 7 C s 188 -3.104958 7 C s 271 -2.862937 10 C s 275 -2.858172 10 C s 101 2.732558 4 C s 189 1.836965 7 C px 39 1.663873 2 C s 304 1.591690 11 F s 43 1.499150 2 C s Vector 380 Occ=0.000000D+00 E= 6.583196D+00 MO Center= 1.2D+00, -3.5D-02, -2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.982051 10 C s 188 -7.543428 7 C s 271 4.896558 10 C s 184 -4.178200 7 C s 101 3.517964 4 C s 362 -3.072265 13 C s 333 -1.603887 12 F s 304 -1.523454 11 F s 267 -1.358861 10 C s 191 -1.134321 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618759D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.268362 4 C s 43 -5.370208 2 C s 39 -4.871882 2 C s 97 3.918562 4 C s 103 1.395268 4 C py 358 1.203215 13 C s 14 1.192686 1 F s 184 1.151707 7 C s 186 1.116066 7 C py 35 1.108277 2 C s Vector 382 Occ=0.000000D+00 E= 6.741619D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.234465 7 C s 275 -1.988646 10 C s 271 -1.569155 10 C s 101 1.488682 4 C s 184 1.452658 7 C s 97 1.276766 4 C s 43 -1.225757 2 C s 9 1.005492 1 F pz 39 -0.968606 2 C s 5 -0.746489 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781601D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.477515 4 C s 385 -1.111776 14 F py 97 1.081759 4 C s 188 -0.933388 7 C s 360 0.839073 13 C py 381 0.821097 14 F py 356 -0.670428 13 C py 273 -0.642604 10 C py 391 0.636773 14 F s 442 0.611480 16 F px Vector 384 Occ=0.000000D+00 E= 6.819230D+00 MO Center= 2.2D-01, -4.2D-01, -4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.890179 4 C pz 273 -0.781893 10 C py 329 0.696185 12 F s 211 -0.684718 8 F py 290 0.637683 10 C dzz 297 -0.639342 11 F px 104 0.594669 4 C pz 185 -0.595916 7 C px 154 -0.583668 6 F pz 155 0.584729 6 F s Vector 385 Occ=0.000000D+00 E= 6.829466D+00 MO Center= 4.9D-01, -2.6D-02, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.013100 7 C s 184 1.946598 7 C s 358 -1.352822 13 C s 362 -1.175237 13 C s 101 -1.016049 4 C s 442 -1.010891 16 F px 180 -0.929611 7 C s 271 0.889774 10 C s 355 -0.882512 13 C px 186 -0.859948 7 C py Vector 386 Occ=0.000000D+00 E= 6.878068D+00 MO Center= 5.9D-02, -6.2D-02, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.833035 7 C s 101 -2.892382 4 C s 275 -2.317157 10 C s 43 0.989276 2 C s 184 0.985353 7 C s 115 -0.807441 4 C dyz 297 -0.711614 11 F px 200 0.659136 7 C dxz 276 0.659547 10 C px 186 0.653535 7 C py Vector 387 Occ=0.000000D+00 E= 6.935387D+00 MO Center= 5.3D-01, -4.1D-01, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.177858 2 C s 358 -1.017755 13 C s 211 0.913264 8 F py 288 0.740999 10 C dyy 99 0.732591 4 C py 241 -0.732057 9 F pz 362 0.723898 13 C s 190 -0.709912 7 C py 327 0.699240 12 F py 97 0.667571 4 C s Vector 388 Occ=0.000000D+00 E= 8.668335D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.500493 13 C s 271 -9.887039 10 C s 184 3.457254 7 C s 354 3.259362 13 C s 372 -3.041017 13 C dxx 375 -3.044877 13 C dyy 377 -2.987622 13 C dzz 366 -2.487461 13 C dxx 369 -2.486124 13 C dyy 371 -2.442466 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677145D+00 MO Center= -3.4D-02, -3.3D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.347247 7 C s 97 -8.905696 4 C s 358 -4.488315 13 C s 271 -3.782865 10 C s 180 2.809803 7 C s 203 -2.780691 7 C dzz 198 -2.744341 7 C dxx 201 -2.721954 7 C dyy 39 2.421573 2 C s 195 -2.221272 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700174D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.532023 2 C s 97 -6.338988 4 C s 271 4.576284 10 C s 184 -4.216324 7 C s 35 3.357734 2 C s 53 -2.995630 2 C dxx 58 -2.849665 2 C dzz 56 -2.830008 2 C dyy 358 2.686836 13 C s 101 -2.548225 4 C s Vector 391 Occ=0.000000D+00 E= 8.722418D+00 MO Center= -5.9D-01, 2.6D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.594666 4 C s 271 -5.540205 10 C s 39 5.317604 2 C s 358 -3.596104 13 C s 35 3.181741 2 C s 93 2.722133 4 C s 267 -2.235538 10 C s 101 -2.150681 4 C s 114 -2.052820 4 C dyy 354 -2.049470 13 C s Vector 392 Occ=0.000000D+00 E= 8.772528D+00 MO Center= 2.5D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.570241 7 C s 271 6.366560 10 C s 97 4.354322 4 C s 180 3.291029 7 C s 267 3.076708 10 C s 93 2.546870 4 C s 192 -1.937258 7 C dxx 197 -1.916397 7 C dzz 198 -1.917676 7 C dxx 203 -1.894452 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983830D+00 MO Center= 4.2D-01, -3.2D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.597957 4 C s 188 -1.286735 7 C s 275 1.059698 10 C s 397 -0.952377 14 F dxz 39 -0.894248 2 C s 457 0.767595 16 F dyz 271 0.661348 10 C s 428 -0.610743 15 F dyz 426 0.576582 15 F dxz 101 0.570569 4 C s Vector 394 Occ=0.000000D+00 E= 8.992526D+00 MO Center= 8.1D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.787052 4 C s 428 -0.728807 15 F dyz 188 0.685996 7 C s 39 -0.584626 2 C s 395 0.553510 14 F dxx 425 0.532077 15 F dxy 400 -0.527324 14 F dzz 251 -0.518255 9 F dxy 223 0.489465 8 F dxz 43 -0.448196 2 C s Vector 395 Occ=0.000000D+00 E= 9.008217D+00 MO Center= 1.3D-01, 7.4D-03, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.297090 2 C s 188 -1.173517 7 C s 358 -1.020525 13 C s 184 -0.887112 7 C s 457 0.827731 16 F dyz 97 -0.659054 4 C s 425 0.658447 15 F dxy 454 0.627951 16 F dxy 14 -0.580569 1 F s 271 0.545737 10 C s Vector 396 Occ=0.000000D+00 E= 9.009929D+00 MO Center= -2.5D-01, -5.2D-01, -3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.139538 2 C s 188 0.768587 7 C s 97 -0.759827 4 C s 136 0.664870 5 F dxz 358 0.595664 13 C s 138 -0.546968 5 F dyz 167 -0.503094 6 F dyz 187 0.488602 7 C pz 425 0.465466 15 F dxy 254 0.443343 9 F dyz Vector 397 Occ=0.000000D+00 E= 9.009986D+00 MO Center= -5.9D-01, 4.1D-01, -5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.936425 7 C s 97 0.876267 4 C s 101 0.697937 4 C s 78 -0.680606 3 F dxz 184 -0.595852 7 C s 312 -0.516759 11 F dyz 271 -0.506395 10 C s 20 -0.419297 1 F dxz 80 0.413373 3 F dyz 339 0.404078 12 F dxz Vector 398 Occ=0.000000D+00 E= 9.020806D+00 MO Center= 7.7D-01, 1.5D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.224571 13 C s 39 1.131516 2 C s 312 -0.923626 11 F dyz 97 0.898705 4 C s 188 0.902527 7 C s 339 0.853594 12 F dxz 362 -0.775312 13 C s 275 0.595940 10 C s 213 0.549481 8 F s 318 0.450260 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023817D+00 MO Center= -9.0D-02, -1.2D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.914304 7 C s 101 -0.795218 4 C s 251 0.783932 9 F dxy 39 -0.688067 2 C s 126 -0.619975 5 F s 275 -0.560001 10 C s 271 -0.539865 10 C s 358 -0.540160 13 C s 78 0.484063 3 F dxz 329 -0.478235 12 F s Vector 400 Occ=0.000000D+00 E= 9.025766D+00 MO Center= 1.0D+00, -2.9D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.025041 4 C s 223 0.730271 8 F dxz 312 -0.677884 11 F dyz 188 0.608606 7 C s 362 -0.552259 13 C s 275 0.540872 10 C s 425 -0.492507 15 F dxy 426 0.491439 15 F dxz 35 0.488207 2 C s 164 0.418194 6 F dxy Vector 401 Occ=0.000000D+00 E= 9.067874D+00 MO Center= -2.5D-01, 6.3D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.824134 10 C s 80 0.599607 3 F dyz 362 0.540025 13 C s 39 -0.501528 2 C s 77 0.486339 3 F dxy 72 0.469604 3 F s 101 -0.462468 4 C s 285 -0.458815 10 C dxx 19 -0.453853 1 F dxy 14 -0.437443 1 F s Vector 402 Occ=0.000000D+00 E= 9.083041D+00 MO Center= -2.8D-01, -2.6D-01, -5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.034122 10 C s 358 0.841771 13 C s 135 0.585951 5 F dxy 251 -0.530542 9 F dxy 39 -0.481250 2 C s 164 -0.455121 6 F dxy 362 -0.451964 13 C s 187 -0.443496 7 C pz 136 0.439438 5 F dxz 267 0.439434 10 C s Vector 403 Occ=0.000000D+00 E= 9.087407D+00 MO Center= -1.5D-01, 6.4D-01, -6.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.198119 10 C s 275 1.043833 10 C s 101 0.763923 4 C s 77 0.757827 3 F dxy 43 -0.743757 2 C s 19 -0.595830 1 F dxy 80 0.596435 3 F dyz 362 -0.576261 13 C s 39 0.570020 2 C s 180 -0.558529 7 C s Vector 404 Occ=0.000000D+00 E= 9.098067D+00 MO Center= 5.0D-01, -6.2D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916752 14 F dxy 397 0.854261 14 F dxz 39 -0.597850 2 C s 180 0.552501 7 C s 402 -0.464614 14 F dxy 454 -0.464821 16 F dxy 271 0.443283 10 C s 403 -0.441800 14 F dxz 428 -0.415431 15 F dyz 358 -0.397150 13 C s Vector 405 Occ=0.000000D+00 E= 9.106005D+00 MO Center= 2.7D-01, 1.2D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.990714 7 C s 39 0.928227 2 C s 455 -0.685144 16 F dxz 101 0.643644 4 C s 275 -0.636783 10 C s 180 -0.566737 7 C s 271 -0.558827 10 C s 362 0.524715 13 C s 339 0.502346 12 F dxz 77 -0.484225 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114277D+00 MO Center= -9.4D-01, 3.7D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.618154 13 C s 97 -0.881942 4 C s 184 0.835333 7 C s 19 0.799064 1 F dxy 180 -0.676541 7 C s 43 0.591760 2 C s 185 -0.514042 7 C px 466 0.491322 17 H s 333 -0.455575 12 F s 188 -0.433843 7 C s Vector 407 Occ=0.000000D+00 E= 9.119212D+00 MO Center= -5.8D-01, 2.5D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.173147 4 C s 19 -0.944441 1 F dxy 164 -0.787349 6 F dxy 362 -0.741072 13 C s 275 0.722288 10 C s 358 -0.692279 13 C s 271 0.546957 10 C s 77 -0.509172 3 F dxy 25 0.492399 1 F dxy 254 0.494046 9 F dyz Vector 408 Occ=0.000000D+00 E= 9.126159D+00 MO Center= 6.0D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.613379 4 C s 358 -1.546524 13 C s 271 1.325328 10 C s 93 0.662773 4 C s 354 0.623913 13 C s 362 -0.563929 13 C s 184 0.550161 7 C s 189 0.542212 7 C px 372 0.497225 13 C dxx 360 0.470603 13 C py Vector 409 Occ=0.000000D+00 E= 9.133794D+00 MO Center= -2.7D-01, -1.9D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.311794 10 C s 101 1.050641 4 C s 362 -0.755549 13 C s 338 -0.711251 12 F dxy 188 -0.697050 7 C s 43 -0.625097 2 C s 39 -0.608622 2 C s 97 -0.565459 4 C s 223 -0.520042 8 F dxz 130 0.492009 5 F s Vector 410 Occ=0.000000D+00 E= 9.140921D+00 MO Center= 6.9D-01, 1.8D-01, -5.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.449157 10 C s 43 0.746271 2 C s 186 -0.733878 7 C py 309 -0.710456 11 F dxy 251 0.677370 9 F dxy 252 0.643204 9 F dxz 39 0.626836 2 C s 362 -0.616446 13 C s 225 0.602011 8 F dyz 273 0.533314 10 C py Vector 411 Occ=0.000000D+00 E= 9.148187D+00 MO Center= 4.3D-01, -2.3D-01, 8.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.361805 13 C s 354 -0.904554 13 C s 184 -0.848003 7 C s 97 0.678603 4 C s 164 -0.650672 6 F dxy 271 -0.647993 10 C s 188 0.633481 7 C s 339 -0.579844 12 F dxz 35 -0.559449 2 C s 43 -0.528910 2 C s Vector 412 Occ=0.000000D+00 E= 9.149647D+00 MO Center= -3.9D-01, 3.0D-01, -4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.315464 4 C s 39 -0.775150 2 C s 43 -0.669800 2 C s 77 -0.643109 3 F dxy 93 -0.636697 4 C s 35 0.550813 2 C s 114 -0.528789 4 C dyy 20 0.491795 1 F dxz 19 -0.462880 1 F dxy 159 -0.430705 6 F s Vector 413 Occ=0.000000D+00 E= 9.162334D+00 MO Center= -6.2D-01, 7.6D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.676677 4 C s 39 -1.284332 2 C s 97 1.138309 4 C s 43 -0.680616 2 C s 358 0.673454 13 C s 42 -0.610576 2 C pz 184 0.581476 7 C s 338 -0.579200 12 F dxy 19 -0.555487 1 F dxy 188 -0.544316 7 C s Vector 414 Occ=0.000000D+00 E= 9.173585D+00 MO Center= 2.2D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.851383 10 C s 267 -1.226017 10 C s 275 1.173720 10 C s 39 0.669537 2 C s 333 -0.583447 12 F s 304 -0.555899 11 F s 285 -0.516756 10 C dxx 288 -0.518472 10 C dyy 425 0.480193 15 F dxy 458 0.472215 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183607D+00 MO Center= -3.3D-01, 1.0D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.894641 7 C s 97 -1.457949 4 C s 100 -1.038475 4 C pz 358 -0.902419 13 C s 101 0.791836 4 C s 180 -0.768534 7 C s 273 0.698991 10 C py 188 -0.627095 7 C s 275 0.587111 10 C s 309 -0.566268 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186791D+00 MO Center= 1.8D-01, 7.1D-02, -3.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.287587 7 C s 271 -1.893143 10 C s 180 -1.434924 7 C s 97 -1.417891 4 C s 201 -0.800363 7 C dyy 198 -0.772634 7 C dxx 203 -0.755826 7 C dzz 272 0.749060 10 C px 339 0.676897 12 F dxz 312 0.650126 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216110D+00 MO Center= 1.4D-01, -7.6D-02, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.947289 2 C s 358 -1.731991 13 C s 271 -1.602496 10 C s 97 1.262020 4 C s 186 -0.903834 7 C py 275 -0.804655 10 C s 187 0.760660 7 C pz 35 -0.721085 2 C s 254 -0.698313 9 F dyz 213 -0.633117 8 F s Vector 418 Occ=0.000000D+00 E= 9.222549D+00 MO Center= 2.6D-01, -5.1D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.577671 10 C s 97 2.461053 4 C s 188 2.361486 7 C s 223 0.935690 8 F dxz 101 -0.913536 4 C s 155 -0.817180 6 F s 93 -0.777949 4 C s 267 -0.776138 10 C s 358 -0.757000 13 C s 275 -0.731636 10 C s Vector 419 Occ=0.000000D+00 E= 9.225993D+00 MO Center= 6.4D-02, -1.4D-01, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.565523 10 C s 97 -1.822891 4 C s 358 -1.496668 13 C s 101 1.117641 4 C s 275 -1.019828 10 C s 267 -0.973042 10 C s 242 0.824661 9 F s 93 0.763091 4 C s 213 -0.766180 8 F s 185 -0.749086 7 C px Vector 420 Occ=0.000000D+00 E= 9.241970D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.747095 10 C s 97 1.701539 4 C s 184 -1.567866 7 C s 275 -0.896284 10 C s 457 0.853361 16 F dyz 359 -0.739445 13 C px 399 -0.720489 14 F dyz 420 0.602306 15 F s 180 0.567161 7 C s 267 0.553900 10 C s Vector 421 Occ=0.000000D+00 E= 9.259330D+00 MO Center= 7.4D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.032150 7 C s 275 0.925556 10 C s 455 0.847957 16 F dxz 428 0.748971 15 F dyz 329 0.691013 12 F s 188 -0.617595 7 C s 396 0.578388 14 F dxy 399 -0.573420 14 F dyz 300 -0.538844 11 F s 271 -0.531586 10 C s Vector 422 Occ=0.000000D+00 E= 9.299030D+00 MO Center= -9.7D-01, 9.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.694952 2 C s 97 1.645228 4 C s 271 -1.146187 10 C s 93 -0.727275 4 C s 78 0.716840 3 F dxz 80 -0.705055 3 F dyz 275 0.695826 10 C s 40 0.644480 2 C px 184 -0.632290 7 C s 20 -0.596678 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307293D+00 MO Center= -1.1D+00, 2.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.119499 10 C s 184 -1.603023 7 C s 97 1.253850 4 C s 358 -1.212123 13 C s 20 -0.699782 1 F dxz 267 -0.579261 10 C s 225 0.557484 8 F dyz 180 0.544814 7 C s 19 -0.520421 1 F dxy 167 -0.479234 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318687D+00 MO Center= 1.8D-01, -6.4D-06, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.616071 7 C s 274 0.692277 10 C pz 39 -0.673197 2 C s 341 -0.628903 12 F dyz 271 -0.593389 10 C s 180 -0.566207 7 C s 97 -0.550392 4 C s 187 0.535917 7 C pz 20 0.523646 1 F dxz 310 -0.524878 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340171D+00 MO Center= 4.4D-01, 1.9D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.104157 7 C s 97 1.034008 4 C s 341 -0.897481 12 F dyz 362 0.621470 13 C s 347 0.580822 12 F dyz 358 -0.555906 13 C s 225 0.530506 8 F dyz 180 0.526233 7 C s 310 0.526299 11 F dxz 101 -0.521077 4 C s Vector 426 Occ=0.000000D+00 E= 9.374003D+00 MO Center= 2.6D-01, -3.6D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.279460 7 C s 271 1.597256 10 C s 39 -1.559931 2 C s 358 -1.113345 13 C s 180 -0.989886 7 C s 310 0.840533 11 F dxz 267 -0.787967 10 C s 35 0.648616 2 C s 43 -0.574177 2 C s 399 -0.561209 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426517D+00 MO Center= 7.4D-01, -3.4D-01, 9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.567954 10 C s 184 -2.179908 7 C s 97 -1.516136 4 C s 39 1.271528 2 C s 267 -1.172347 10 C s 180 1.035033 7 C s 310 -0.703303 11 F dxz 399 -0.677276 14 F dyz 358 0.628911 13 C s 198 0.558233 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432051D+00 MO Center= 8.2D-02, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.255541 10 C s 101 1.168767 4 C s 184 1.099431 7 C s 275 -0.889886 10 C s 188 -0.866706 7 C s 289 -0.728041 10 C dyz 185 -0.719974 7 C px 55 -0.650203 2 C dxz 310 -0.614964 11 F dxz 267 0.594248 10 C s Vector 429 Occ=0.000000D+00 E= 9.456141D+00 MO Center= 7.2D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115387 4 C s 358 1.202264 13 C s 184 -1.150367 7 C s 222 -1.035924 8 F dxy 341 -0.967015 12 F dyz 93 -0.889432 4 C s 271 -0.873879 10 C s 228 0.711473 8 F dxy 347 0.666894 12 F dyz 188 0.600609 7 C s Vector 430 Occ=0.000000D+00 E= 9.514493D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.752697 7 C s 275 -1.252452 10 C s 115 1.107414 4 C dyz 113 -0.841023 4 C dxz 39 -0.749392 2 C s 57 0.691096 2 C dyz 199 0.674264 7 C dxy 271 0.660752 10 C s 200 -0.643204 7 C dxz 55 -0.588808 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550048D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.026659 4 C s 39 -1.956110 2 C s 188 1.924580 7 C s 184 -1.900410 7 C s 101 -1.183386 4 C s 358 -0.989604 13 C s 271 0.926056 10 C s 116 -0.871489 4 C dzz 58 0.773203 2 C dzz 165 -0.768402 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580594D+00 MO Center= 4.5D-01, 4.4D-01, -5.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.870674 10 C s 271 -1.179505 10 C s 101 -1.121749 4 C s 358 1.114106 13 C s 97 0.942724 4 C s 188 -0.870994 7 C s 286 -0.857857 10 C dxy 338 0.840345 12 F dxy 184 0.782138 7 C s 39 -0.744469 2 C s Vector 433 Occ=0.000000D+00 E= 9.603851D+00 MO Center= 3.3D-02, 2.3D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.542208 4 C s 39 -1.127892 2 C s 338 -0.810918 12 F dxy 225 -0.773565 8 F dyz 286 0.772433 10 C dxy 271 -0.752841 10 C s 202 0.708435 7 C dyz 112 -0.630111 4 C dxy 344 0.625943 12 F dxy 267 0.610767 10 C s Vector 434 Occ=0.000000D+00 E= 9.608030D+00 MO Center= -4.7D-01, -2.6D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.218962 4 C s 200 0.994030 7 C dxz 112 -0.921368 4 C dxy 113 0.820805 4 C dxz 93 -0.783984 4 C s 202 -0.712431 7 C dyz 289 -0.686166 10 C dyz 225 0.675088 8 F dyz 39 -0.660738 2 C s 101 -0.553797 4 C s Vector 435 Occ=0.000000D+00 E= 9.657240D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.343769 13 C s 373 -1.296874 13 C dxy 396 0.937035 14 F dxy 416 0.916386 15 F s 372 -0.871614 13 C dxx 402 -0.751258 14 F dxy 290 0.722792 10 C dzz 287 0.676658 10 C dxz 426 -0.626801 15 F dxz 419 -0.588069 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674422D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.214705 13 C dyz 455 1.016907 16 F dxz 289 0.861163 10 C dyz 399 -0.854288 14 F dyz 461 -0.854081 16 F dxz 445 0.823041 16 F s 387 -0.804703 14 F s 184 0.773182 7 C s 287 -0.725258 10 C dxz 405 0.713219 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737209D+00 MO Center= -5.6D-02, -5.9D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.650461 13 C s 184 2.755568 7 C s 271 -2.374861 10 C s 275 2.249480 10 C s 97 -1.630626 4 C s 39 1.525472 2 C s 362 -1.512871 13 C s 375 -1.335687 13 C dyy 101 -1.311291 4 C s 445 1.253571 16 F s Vector 438 Occ=0.000000D+00 E= 9.756724D+00 MO Center= -5.8D-01, 2.8D-01, 8.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.738020 13 C s 39 -2.957162 2 C s 275 2.053102 10 C s 97 1.525538 4 C s 271 -1.458493 10 C s 362 -1.344049 13 C s 375 -1.322899 13 C dyy 68 -1.279123 3 F s 372 -1.253975 13 C dxx 387 1.123811 14 F s Vector 439 Occ=0.000000D+00 E= 9.775659D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.062934 1 F s 101 1.663929 4 C s 68 -1.638395 3 F s 42 -1.624530 2 C pz 100 -1.253020 4 C pz 38 -1.146886 2 C pz 188 1.125779 7 C s 22 -1.116503 1 F dyz 43 -1.116224 2 C s 57 -1.113361 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798555D+00 MO Center= 2.5D-01, -1.8D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -1.966068 11 F s 275 1.800586 10 C s 362 -1.674847 13 C s 188 1.637289 7 C s 155 -1.558994 6 F s 126 1.364772 5 F s 329 1.272487 12 F s 273 -1.203654 10 C py 43 -1.190157 2 C s 100 -1.191816 4 C pz Vector 441 Occ=0.000000D+00 E= 9.805014D+00 MO Center= 5.2D-01, 3.0D-01, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.730956 12 F s 273 -1.875663 10 C py 126 -1.585012 5 F s 242 1.434548 9 F s 331 -1.426366 12 F py 100 1.327461 4 C pz 213 -1.293913 8 F s 186 -1.259457 7 C py 333 1.239396 12 F s 416 1.208932 15 F s Vector 442 Occ=0.000000D+00 E= 9.819084D+00 MO Center= 8.2D-02, -6.2D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.547896 10 C s 126 2.073908 5 F s 300 1.745840 11 F s 416 1.473427 15 F s 272 -1.253615 10 C px 100 -1.234671 4 C pz 285 -1.162754 10 C dxx 184 -1.092663 7 C s 101 -1.072560 4 C s 288 -1.044128 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835550D+00 MO Center= 2.3D-01, -9.6D-01, -8.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.917641 8 F s 186 2.344450 7 C py 271 -1.840181 10 C s 39 -1.828494 2 C s 97 1.655735 4 C s 242 -1.642537 9 F s 215 1.508539 8 F py 155 1.311819 6 F s 201 -1.208997 7 C dyy 101 -1.162222 4 C s Vector 444 Occ=0.000000D+00 E= 9.850041D+00 MO Center= -1.3D-01, -4.3D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.887867 4 C s 155 1.903691 6 F s 387 1.722949 14 F s 360 1.556965 13 C py 116 -1.104545 4 C dzz 68 1.085037 3 F s 445 -1.082262 16 F s 271 -1.070134 10 C s 300 -1.053900 11 F s 389 0.969359 14 F py Vector 445 Occ=0.000000D+00 E= 9.857523D+00 MO Center= 7.0D-01, -1.9D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.393050 7 C s 242 2.646450 9 F s 358 -2.128956 13 C s 416 -1.957643 15 F s 359 1.702045 13 C px 187 1.691147 7 C pz 203 -1.356245 7 C dzz 101 -1.298718 4 C s 449 1.291349 16 F s 43 1.274770 2 C s Vector 446 Occ=0.000000D+00 E= 9.868379D+00 MO Center= 4.3D-01, -4.0D-01, 3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.135297 7 C s 213 -1.708414 8 F s 184 -1.698701 7 C s 445 1.663891 16 F s 271 1.559336 10 C s 242 -1.270113 9 F s 300 1.227396 11 F s 362 -1.058836 13 C s 39 0.990995 2 C s 186 -0.984191 7 C py Vector 447 Occ=0.000000D+00 E= 9.877989D+00 MO Center= 7.1D-01, -2.4D-01, 5.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.486509 10 C s 97 -2.199007 4 C s 275 -2.190139 10 C s 300 1.895074 11 F s 387 1.824696 14 F s 329 1.467543 12 F s 155 -1.344655 6 F s 285 -1.326180 10 C dxx 272 -1.291024 10 C px 358 -1.245879 13 C s Vector 448 Occ=0.000000D+00 E= 2.298607D+01 MO Center= -8.3D-01, 1.1D+00, -4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.494621 10 C s 64 5.436169 3 F s 101 -4.751584 4 C s 6 -4.186346 1 F s 188 4.185938 7 C s 68 3.779944 3 F s 10 -3.014468 1 F s 383 2.851000 14 F s 362 2.640311 13 C s 43 2.423727 2 C s Vector 449 Occ=0.000000D+00 E= 2.302391D+01 MO Center= 1.2D+00, 4.1D-02, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.832809 15 F s 416 5.084699 15 F s 441 -3.789504 16 F s 424 -2.760976 15 F dxx 445 -2.770402 16 F s 427 -2.747165 15 F dyy 429 -2.758014 15 F dzz 275 -2.580198 10 C s 296 2.370928 11 F s 433 -2.337393 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305862D+01 MO Center= 1.7D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.569430 14 F s 101 -4.968940 4 C s 387 4.189506 14 F s 441 -3.339808 16 F s 64 -2.649696 3 F s 6 2.547896 1 F s 412 -2.541407 15 F s 445 -2.426658 16 F s 395 -2.251929 14 F dxx 398 -2.256958 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316960D+01 MO Center= -1.8D-01, -2.7D-01, -9.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.419291 6 F s 296 4.299225 11 F s 155 4.209089 6 F s 188 -3.425321 7 C s 300 3.340149 11 F s 64 -2.948182 3 F s 101 2.870356 4 C s 122 -2.275794 5 F s 163 -2.199626 6 F dxx 168 -2.204220 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324007D+01 MO Center= 5.9D-03, 2.2D-02, -9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.910899 9 F s 242 4.379388 9 F s 209 -3.703294 8 F s 6 3.630600 1 F s 213 -3.337522 8 F s 43 2.704014 2 C s 10 2.679555 1 F s 64 2.335131 3 F s 250 -2.032121 9 F dxx 253 -2.029579 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327136D+01 MO Center= 3.2D-01, 2.5D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.555252 11 F s 300 4.005901 11 F s 64 3.295474 3 F s 325 -3.157306 12 F s 329 -2.789929 12 F s 43 2.672382 2 C s 151 -2.658731 6 F s 68 2.634922 3 F s 122 2.609851 5 F s 126 2.476389 5 F s Vector 454 Occ=0.000000D+00 E= 2.330440D+01 MO Center= -1.6D-01, -1.8D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.841577 1 F s 209 3.585337 8 F s 383 3.588855 14 F s 275 -3.541780 10 C s 10 3.284505 1 F s 213 3.252686 8 F s 441 3.157274 16 F s 387 2.936939 14 F s 362 2.701509 13 C s 445 2.551336 16 F s Vector 455 Occ=0.000000D+00 E= 2.337602D+01 MO Center= -6.4D-03, -7.9D-02, 6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.896491 16 F s 445 4.079021 16 F s 238 3.225847 9 F s 383 3.196792 14 F s 6 -3.003112 1 F s 242 2.992053 9 F s 362 2.715006 13 C s 387 2.685512 14 F s 10 -2.386730 1 F s 209 -2.305883 8 F s Vector 456 Occ=0.000000D+00 E= 2.348533D+01 MO Center= -1.5D-02, -5.9D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.642384 7 C s 101 -10.528988 4 C s 275 -7.773030 10 C s 209 4.117126 8 F s 122 -3.979195 5 F s 238 3.801239 9 F s 126 -3.476812 5 F s 213 3.419301 8 F s 242 3.105796 9 F s 325 -2.823391 12 F s Vector 457 Occ=0.000000D+00 E= 2.351825D+01 MO Center= -2.7D-01, -1.6D-01, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.132330 10 C s 101 10.779186 4 C s 43 -6.520882 2 C s 122 5.008001 5 F s 126 4.739810 5 F s 362 4.244420 13 C s 325 -3.940030 12 F s 329 -3.669088 12 F s 188 3.426183 7 C s 151 3.091950 6 F s Vector 458 Occ=0.000000D+00 E= 2.355131D+01 MO Center= 6.3D-01, 1.0D-01, -2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.172949 7 C s 275 6.767192 10 C s 362 -6.280131 13 C s 325 4.784799 12 F s 329 4.597745 12 F s 184 -3.964958 7 C s 209 3.692794 8 F s 213 3.686616 8 F s 242 3.385853 9 F s 238 3.363016 9 F s Vector 459 Occ=0.000000D+00 E= 3.558566D+01 MO Center= -8.2D-01, 3.3D-01, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.709485 2 C s 97 6.825395 4 C s 184 6.115622 7 C s 35 3.348687 2 C s 271 3.301003 10 C s 358 3.284811 13 C s 31 -3.024389 2 C s 56 -2.276071 2 C dyy 93 2.287232 4 C s 53 -2.247558 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579121D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.041442 10 C s 39 -7.916891 2 C s 358 6.240539 13 C s 184 3.843625 7 C s 263 -2.853052 10 C s 267 2.666198 10 C s 290 -2.586162 10 C dzz 31 2.533303 2 C s 97 -2.509708 4 C s 354 2.478649 13 C s Vector 461 Occ=0.000000D+00 E= 3.601052D+01 MO Center= -2.6D-01, -7.8D-02, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.319440 13 C s 97 -8.827607 4 C s 39 8.165046 2 C s 184 -3.782876 7 C s 350 -3.075740 13 C s 375 -2.897100 13 C dyy 377 -2.898662 13 C dzz 372 -2.867996 13 C dxx 89 2.526487 4 C s 111 2.438429 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635638D+01 MO Center= -3.2D-01, -1.8D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.713853 4 C s 358 8.228342 13 C s 184 -6.794046 7 C s 39 -5.492021 2 C s 271 -5.275066 10 C s 89 -3.158330 4 C s 116 -3.018297 4 C dzz 114 -2.948301 4 C dyy 111 -2.911081 4 C dxx 93 2.413987 4 C s Vector 463 Occ=0.000000D+00 E= 3.638687D+01 MO Center= 6.0D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.325050 7 C s 271 -11.949431 10 C s 358 4.732406 13 C s 39 -3.298103 2 C s 176 -3.241049 7 C s 97 -3.201635 4 C s 201 -3.147932 7 C dyy 198 -3.119980 7 C dxx 203 -3.079913 7 C dzz 263 3.062087 10 C s Vector 464 Occ=0.000000D+00 E= 8.517685D+01 MO Center= -8.2D-01, 1.2D+00, -6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.964965 10 C s 101 4.224758 4 C s 188 -3.584821 7 C s 64 -3.533526 3 F s 68 -3.433936 3 F s 60 2.869144 3 F s 6 2.676129 1 F s 10 2.668208 1 F s 362 -2.529684 13 C s 43 -2.206141 2 C s Vector 465 Occ=0.000000D+00 E= 8.529351D+01 MO Center= 1.0D+00, 6.0D-02, 2.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.078415 15 F s 412 3.893869 15 F s 275 -3.180584 10 C s 408 -3.184812 15 F s 445 -2.668564 16 F s 441 -2.587561 16 F s 437 2.122762 16 F s 407 2.084539 15 F s 188 2.073674 7 C s 300 1.735561 11 F s Vector 466 Occ=0.000000D+00 E= 8.542186D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.091374 4 C s 387 -3.758348 14 F s 383 -3.556114 14 F s 379 2.912846 14 F s 43 -2.143841 2 C s 416 2.092600 15 F s 445 2.010454 16 F s 412 1.987028 15 F s 441 1.983251 16 F s 378 -1.903851 14 F s Vector 467 Occ=0.000000D+00 E= 8.579219D+01 MO Center= -2.2D-01, -2.5D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.730124 6 F s 151 3.394821 6 F s 300 2.903531 11 F s 147 -2.778195 6 F s 296 2.645147 11 F s 188 -2.499810 7 C s 292 -2.164951 11 F s 101 1.955078 4 C s 68 -1.814124 3 F s 146 1.808428 6 F s Vector 468 Occ=0.000000D+00 E= 8.610259D+01 MO Center= -2.7D-01, 4.0D-01, -8.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.477408 9 F s 43 3.275621 2 C s 10 2.823219 1 F s 238 2.715750 9 F s 6 2.653669 1 F s 68 2.371654 3 F s 213 -2.271794 8 F s 234 -2.278758 9 F s 2 -2.139301 1 F s 64 2.090238 3 F s Vector 469 Occ=0.000000D+00 E= 8.620326D+01 MO Center= 4.5D-01, 3.1D-02, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.562164 11 F s 296 2.835977 11 F s 329 -2.565761 12 F s 43 2.447769 2 C s 292 -2.361809 11 F s 155 -2.236924 6 F s 126 2.119984 5 F s 325 -2.018061 12 F s 68 1.965523 3 F s 213 1.914147 8 F s Vector 470 Occ=0.000000D+00 E= 8.636815D+01 MO Center= -8.1D-02, -2.4D-01, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.927667 10 C s 213 -3.335315 8 F s 10 -3.059844 1 F s 362 -2.622940 13 C s 209 -2.572320 8 F s 6 -2.528855 1 F s 188 -2.266572 7 C s 387 -2.249899 14 F s 205 2.151515 8 F s 2 2.088854 1 F s Vector 471 Occ=0.000000D+00 E= 8.655106D+01 MO Center= 1.7D-01, -2.1D-01, 9.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.033887 16 F s 441 3.435452 16 F s 362 2.997841 13 C s 242 2.956135 9 F s 437 -2.803141 16 F s 387 2.493746 14 F s 238 2.283305 9 F s 188 2.147968 7 C s 383 2.139614 14 F s 234 -1.905317 9 F s Vector 472 Occ=0.000000D+00 E= 8.691985D+01 MO Center= -1.1D-02, -5.8D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.274327 7 C s 101 -10.128886 4 C s 275 -7.683814 10 C s 126 -3.104854 5 F s 213 3.007870 8 F s 242 2.643898 9 F s 209 2.619528 8 F s 122 -2.519293 5 F s 238 2.357073 9 F s 329 -2.179109 12 F s Vector 473 Occ=0.000000D+00 E= 8.706632D+01 MO Center= -1.6D-01, -6.9D-02, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.356114 10 C s 101 10.722845 4 C s 43 -6.006395 2 C s 362 4.484710 13 C s 126 4.190782 5 F s 329 -3.679662 12 F s 122 3.121757 5 F s 325 -2.791206 12 F s 118 -2.601628 5 F s 97 -2.573911 4 C s Vector 474 Occ=0.000000D+00 E= 8.721681D+01 MO Center= 5.1D-01, -4.1D-02, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.677260 7 C s 362 -5.591016 13 C s 275 5.344734 10 C s 329 3.960683 12 F s 184 -3.900263 7 C s 213 3.515005 8 F s 242 3.344445 9 F s 43 -3.031195 2 C s 325 2.840047 12 F s 333 -2.506548 12 F s center of mass -------------- x = 0.03749179 y = -0.00355772 z = 0.03255462 moments of inertia (a.u.) ------------------ 3447.676962059545 320.338853496300 -778.589954748732 320.338853496300 3949.715729856151 223.961091309285 -778.589954748732 223.961091309285 2946.883384456550 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.682593 -1.159867 -1.159867 1.637142 1 0 1 0 0.111810 -0.323076 -0.323076 0.757963 1 0 0 1 -0.075600 -1.304699 -1.304699 2.533798 2 2 0 0 -60.273723 -449.530702 -449.530702 838.787682 2 1 1 0 -1.527676 79.254684 79.254684 -160.037045 2 1 0 1 1.942848 -189.378956 -189.378956 380.700759 2 0 2 0 -65.700063 -324.634984 -324.634984 583.569905 2 0 1 1 -0.608655 54.790268 54.790268 -110.189191 2 0 0 2 -65.192580 -564.802051 -564.802051 1064.411523 Line search: step= 1.00 grad=-2.4D-06 hess= 3.9D-07 energy= -1289.819261 mode=accept new step= 1.00 predicted energy= -1289.819261 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 15 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58374583 1.81764995 0.14561266 2 C 6.0000 -1.73017173 1.18825493 -1.04128099 3 F 9.0000 -1.08217453 1.89380061 -1.99491046 4 C 6.0000 -1.17712989 -0.25137677 -0.96724016 5 F 9.0000 -1.81281849 -0.88589272 0.04522602 6 F 9.0000 -1.53778840 -0.85245970 -2.12861827 7 C 6.0000 0.35876405 -0.49805662 -0.82421201 8 F 9.0000 0.53113954 -1.83770375 -0.82808532 9 F 9.0000 0.95720197 0.01237927 -1.92073602 10 C 6.0000 1.15051697 0.07475973 0.39926468 11 F 9.0000 2.42511229 -0.33936068 0.23492971 12 F 9.0000 1.12541005 1.42015425 0.34191706 13 C 6.0000 0.72306865 -0.35344823 1.83587105 14 F 9.0000 0.65487415 -1.68226917 1.93512946 15 F 9.0000 1.63744002 0.09574957 2.69858135 16 F 9.0000 -0.45833738 0.17001710 2.16166602 17 H 1.0000 -2.79077052 1.13171592 -1.28999686 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.1394916288 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6371420795 0.7579629003 2.5337983870 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 339.7 Time prior to 1st pass: 339.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192609700 -2.78D+03 1.09D-06 1.84D-07 341.5 d= 0,ls=0.0,diis 2 -1289.8192609487 2.13D-08 6.81D-07 4.91D-07 343.5 Total DFT energy = -1289.819260948737 One electron energy = -4755.586900777047 Coulomb energy = 2119.295346851162 Exchange-Corr. energy = -142.667198651681 Nuclear repulsion energy = 1489.139491628829 Numeric. integr. density = 130.000012458836 Total iterative time = 3.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475961D+01 MO Center= -4.6D-01, 1.7D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028097 16 F s Vector 2 Occ=2.000000D+00 E=-2.475955D+01 MO Center= 6.5D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027510 14 F s Vector 3 Occ=2.000000D+00 E=-2.475764D+01 MO Center= 1.6D+00, 9.6D-02, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466895 15 F s 416 0.026371 15 F s 275 -0.026191 10 C s Vector 4 Occ=2.000000D+00 E=-2.475701D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466692 12 F s 275 0.056491 10 C s 329 0.031924 12 F s 362 -0.028549 13 C s Vector 5 Occ=2.000000D+00 E=-2.475608D+01 MO Center= -1.8D+00, -8.9D-01, 4.5D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057844 4 C s 126 0.031649 5 F s 43 -0.028695 2 C s Vector 6 Occ=2.000000D+00 E=-2.475414D+01 MO Center= 2.4D+00, -3.4D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042609 10 C s 300 0.029768 11 F s Vector 7 Occ=2.000000D+00 E=-2.475314D+01 MO Center= 5.3D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548753 8 F s 205 0.466714 8 F s 188 0.052699 7 C s 213 0.031678 8 F s Vector 8 Occ=2.000000D+00 E=-2.475279D+01 MO Center= 9.6D-01, 1.2D-02, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466715 9 F s 188 0.051935 7 C s 242 0.031624 9 F s Vector 9 Occ=2.000000D+00 E=-2.475276D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548739 6 F s 147 0.466786 6 F s 101 0.045133 4 C s 155 0.029523 6 F s Vector 10 Occ=2.000000D+00 E=-2.474142D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027119 1 F s Vector 11 Occ=2.000000D+00 E=-2.474096D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466889 3 F s 68 0.026128 3 F s Vector 12 Occ=2.000000D+00 E=-1.047925D+01 MO Center= 7.2D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100137 13 C s 377 -0.026068 13 C dzz 375 -0.025312 13 C dyy 372 -0.025075 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042382D+01 MO Center= 1.1D+00, 5.5D-02, 3.6D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.555634 10 C s 263 0.445146 10 C s 175 0.105039 7 C s 271 0.100328 10 C s 176 0.084240 7 C s 290 -0.027059 10 C dzz 285 -0.025633 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042334D+01 MO Center= 3.9D-01, -4.8D-01, -7.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.555611 7 C s 176 0.445069 7 C s 262 -0.105106 10 C s 184 0.100006 7 C s 263 -0.084101 10 C s 198 -0.026427 7 C dxx 203 -0.025861 7 C dzz 201 -0.025294 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041646D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452982 4 C s 97 0.105996 4 C s 111 -0.027072 4 C dxx 114 -0.026875 4 C dyy 116 -0.026257 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039500D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453141 2 C s 39 0.091740 2 C s Vector 17 Occ=2.000000D+00 E=-1.368295D+00 MO Center= 7.0D-01, -3.7D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280509 16 F s 383 0.275290 14 F s 412 0.275255 15 F s 445 0.216946 16 F s 387 0.213608 14 F s 354 0.210252 13 C s 416 0.207616 15 F s 325 0.098067 12 F s 296 0.097517 11 F s 437 -0.094652 16 F s Vector 18 Occ=2.000000D+00 E=-1.341355D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241648 9 F s 209 0.239371 8 F s 242 0.200160 9 F s 213 0.199020 8 F s 151 0.196013 6 F s 122 0.188819 5 F s 155 0.161919 6 F s 126 0.156451 5 F s 180 0.150965 7 C s 296 0.150143 11 F s Vector 19 Occ=2.000000D+00 E=-1.326587D+00 MO Center= 6.6D-02, 6.8D-04, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.262867 12 F s 296 -0.255238 11 F s 122 0.249465 5 F s 151 0.226915 6 F s 329 -0.205623 12 F s 300 -0.200803 11 F s 126 0.197065 5 F s 155 0.181461 6 F s 101 0.141281 4 C s 267 -0.127676 10 C s Vector 20 Occ=2.000000D+00 E=-1.312502D+00 MO Center= 1.4D-01, 1.9D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263679 8 F s 238 0.236904 9 F s 325 -0.217277 12 F s 6 -0.204794 1 F s 213 0.195377 8 F s 64 -0.185702 3 F s 242 0.181417 9 F s 329 -0.159150 12 F s 10 -0.155625 1 F s 296 -0.150514 11 F s Vector 21 Occ=2.000000D+00 E=-1.304755D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.305689 3 F s 6 0.300773 1 F s 68 0.225905 3 F s 10 0.222892 1 F s 122 -0.209599 5 F s 151 -0.171831 6 F s 126 -0.153302 5 F s 238 0.138883 9 F s 35 0.123961 2 C s 155 -0.122464 6 F s Vector 22 Occ=2.000000D+00 E=-1.278856D+00 MO Center= 4.1D-01, -3.9D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.397649 16 F s 383 -0.334040 14 F s 445 0.278665 16 F s 387 -0.229456 14 F s 296 -0.177138 11 F s 325 0.152709 12 F s 437 -0.131577 16 F s 300 -0.124630 11 F s 379 0.110310 14 F s 329 0.106229 12 F s Vector 23 Occ=2.000000D+00 E=-1.274202D+00 MO Center= 1.1D+00, -3.4D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470085 15 F s 416 0.328272 15 F s 383 -0.286348 14 F s 387 -0.205019 14 F s 441 -0.159968 16 F s 408 -0.155136 15 F s 445 -0.113177 16 F s 275 -0.106659 10 C s 407 -0.100822 15 F s 379 0.094791 14 F s Vector 24 Occ=2.000000D+00 E=-1.268483D+00 MO Center= -1.5D-01, -5.9D-01, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.276601 6 F s 209 -0.258564 8 F s 238 0.233267 9 F s 122 -0.228336 5 F s 155 0.207356 6 F s 213 -0.192223 8 F s 242 0.176945 9 F s 126 -0.167922 5 F s 296 -0.158870 11 F s 325 0.142768 12 F s Vector 25 Occ=2.000000D+00 E=-1.264708D+00 MO Center= 4.3D-01, -6.6D-03, 7.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.319423 11 F s 325 -0.277776 12 F s 151 0.234043 6 F s 300 0.228687 11 F s 122 -0.210793 5 F s 329 -0.201170 12 F s 441 0.182044 16 F s 155 0.160327 6 F s 126 -0.150868 5 F s 445 0.129643 16 F s Vector 26 Occ=2.000000D+00 E=-1.261050D+00 MO Center= 3.4D-01, -5.5D-01, -9.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.323896 9 F s 209 0.319982 8 F s 242 -0.236594 9 F s 213 0.234862 8 F s 122 -0.200382 5 F s 325 0.183060 12 F s 151 0.181527 6 F s 296 -0.162097 11 F s 126 -0.149219 5 F s 329 0.138012 12 F s Vector 27 Occ=2.000000D+00 E=-1.249237D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.400416 3 F s 6 0.393549 1 F s 68 -0.277025 3 F s 10 0.274611 1 F s 151 0.134103 6 F s 60 0.131885 3 F s 2 -0.129783 1 F s 122 -0.128498 5 F s 155 0.098581 6 F s 126 -0.097320 5 F s Vector 28 Occ=2.000000D+00 E=-8.604479D-01 MO Center= 1.3D-01, -1.7D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288631 7 C s 267 0.265851 10 C s 93 0.243265 4 C s 275 -0.191479 10 C s 101 -0.155469 4 C s 43 0.149661 2 C s 362 0.146744 13 C s 354 0.135920 13 C s 209 -0.121445 8 F s 35 0.120576 2 C s Vector 29 Occ=2.000000D+00 E=-8.215536D-01 MO Center= -3.0D-01, 1.3D-01, -8.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275130 4 C s 267 -0.254069 10 C s 35 0.241009 2 C s 354 -0.218554 13 C s 101 -0.183620 4 C s 275 0.174991 10 C s 151 -0.119696 6 F s 296 0.108297 11 F s 122 -0.104962 5 F s 155 -0.102562 6 F s Vector 30 Occ=2.000000D+00 E=-7.756443D-01 MO Center= -1.5D-01, 5.9D-02, -9.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.322920 7 C s 180 0.294081 7 C s 35 -0.253988 2 C s 354 -0.249207 13 C s 362 0.200158 13 C s 238 -0.114604 9 F s 209 -0.113185 8 F s 270 -0.111840 10 C pz 213 -0.104617 8 F s 412 0.104147 15 F s Vector 31 Occ=2.000000D+00 E=-7.337816D-01 MO Center= 4.0D-02, -3.0D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.464180 10 C s 101 -0.344835 4 C s 362 -0.314557 13 C s 354 0.241429 13 C s 43 0.219733 2 C s 267 -0.200845 10 C s 35 -0.199712 2 C s 93 0.182995 4 C s 181 -0.123922 7 C px 412 -0.098914 15 F s Vector 32 Occ=2.000000D+00 E=-6.962059D-01 MO Center= 1.5D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452324 7 C s 101 0.416244 4 C s 275 0.346817 10 C s 93 -0.170327 4 C s 180 0.168141 7 C s 362 -0.156819 13 C s 43 -0.149039 2 C s 354 0.141292 13 C s 267 -0.137700 10 C s 35 0.127526 2 C s Vector 33 Occ=2.000000D+00 E=-6.635998D-01 MO Center= -2.1D-03, -9.6D-02, 4.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.283406 4 C s 188 -0.254834 7 C s 275 0.197613 10 C s 43 -0.187774 2 C s 270 0.132134 10 C pz 357 -0.117671 13 C pz 94 0.112255 4 C px 35 0.110099 2 C s 125 0.109211 5 F pz 93 -0.107385 4 C s Vector 34 Occ=2.000000D+00 E=-6.539011D-01 MO Center= 8.8D-01, -1.4D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198779 7 C s 362 -0.194329 13 C s 275 0.148750 10 C s 413 0.133928 15 F px 415 0.116893 15 F pz 268 -0.113768 10 C px 412 0.112324 15 F s 357 -0.111010 13 C pz 416 0.106799 15 F s 327 0.106158 12 F py Vector 35 Occ=2.000000D+00 E=-6.514861D-01 MO Center= 4.6D-01, -2.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333102 7 C s 275 -0.279951 10 C s 442 0.188177 16 F px 327 -0.142808 12 F py 446 0.141330 16 F px 385 -0.136856 14 F py 356 0.134258 13 C py 438 0.130907 16 F px 355 -0.123224 13 C px 362 0.123141 13 C s Vector 36 Occ=2.000000D+00 E=-6.406760D-01 MO Center= -3.1D-01, -4.2D-01, -2.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.399784 4 C s 43 -0.278001 2 C s 211 -0.162433 8 F py 125 0.132801 5 F pz 215 -0.128784 8 F py 97 0.127822 4 C s 385 0.123581 14 F py 442 -0.120506 16 F px 182 0.115726 7 C py 207 -0.112840 8 F py Vector 37 Occ=2.000000D+00 E=-6.339997D-01 MO Center= -1.4D-01, 1.6D-01, -2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.337765 7 C s 275 -0.327278 10 C s 9 -0.130239 1 F pz 37 0.130223 2 C py 184 0.128529 7 C s 39 -0.118431 2 C s 95 -0.117216 4 C py 385 0.116131 14 F py 13 -0.105582 1 F pz 356 -0.097755 13 C py Vector 38 Occ=2.000000D+00 E=-6.309666D-01 MO Center= -3.8D-01, -2.0D-01, 8.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.183307 4 C s 96 -0.152943 4 C pz 154 0.117711 6 F pz 413 0.115963 15 F px 153 0.115294 6 F py 123 -0.107799 5 F px 355 -0.105608 13 C px 415 0.103966 15 F pz 92 -0.101405 4 C pz 188 -0.101576 7 C s Vector 39 Occ=2.000000D+00 E=-6.132219D-01 MO Center= -2.8D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.220555 10 C s 67 0.126219 3 F pz 124 -0.110225 5 F py 183 0.110628 7 C pz 327 0.109368 12 F py 154 0.106415 6 F pz 38 -0.104891 2 C pz 362 -0.102652 13 C s 68 -0.101072 3 F s 43 -0.099896 2 C s Vector 40 Occ=2.000000D+00 E=-6.088694D-01 MO Center= 6.8D-01, 2.5D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225406 11 F px 301 0.165798 11 F px 293 0.155430 11 F px 268 -0.154166 10 C px 101 -0.136888 4 C s 327 -0.134615 12 F py 300 0.125408 11 F s 275 0.117999 10 C s 43 0.110759 2 C s 264 -0.102115 10 C px Vector 41 Occ=2.000000D+00 E=-6.012550D-01 MO Center= -6.5D-02, -1.1D-01, -8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.227768 4 C s 241 -0.183602 9 F pz 211 0.181979 8 F py 188 -0.147033 7 C s 9 0.137258 1 F pz 245 -0.134718 9 F pz 182 -0.130802 7 C py 275 -0.130691 10 C s 215 0.129933 8 F py 237 -0.126725 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893543D-01 MO Center= -8.4D-01, 7.1D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192921 2 C px 67 0.169078 3 F pz 7 0.153370 1 F px 43 -0.150366 2 C s 71 0.134585 3 F pz 11 0.129779 1 F px 32 0.130390 2 C px 39 -0.130163 2 C s 211 0.126219 8 F py 188 -0.120615 7 C s Vector 43 Occ=2.000000D+00 E=-5.872684D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197203 7 C s 9 -0.176031 1 F pz 38 0.164092 2 C pz 65 0.141164 3 F px 154 0.141378 6 F pz 275 -0.140199 10 C s 8 -0.132302 1 F py 13 -0.131829 1 F pz 96 -0.127545 4 C pz 5 -0.121063 1 F pz Vector 44 Occ=2.000000D+00 E=-5.287524D-01 MO Center= 1.2D+00, -9.0D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.342721 10 C s 188 -0.264474 7 C s 101 0.200406 4 C s 326 0.194861 12 F px 362 -0.181138 13 C s 330 0.171362 12 F px 415 -0.163018 15 F pz 298 0.159839 11 F py 302 0.137739 11 F py 322 0.136668 12 F px Vector 45 Occ=2.000000D+00 E=-5.222410D-01 MO Center= -8.9D-04, -4.1D-01, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.209544 4 C s 444 0.168370 16 F pz 299 0.159828 11 F pz 43 -0.156208 2 C s 152 -0.155750 6 F px 448 0.152268 16 F pz 239 -0.143074 9 F px 123 -0.141522 5 F px 303 0.139086 11 F pz 127 -0.129903 5 F px Vector 46 Occ=2.000000D+00 E=-5.152664D-01 MO Center= 8.5D-02, -3.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.503432 7 C s 101 -0.322265 4 C s 275 -0.234449 10 C s 384 -0.196144 14 F px 388 -0.164516 14 F px 444 0.163436 16 F pz 278 0.144802 10 C pz 328 0.145212 12 F pz 448 0.137993 16 F pz 380 -0.136625 14 F px Vector 47 Occ=2.000000D+00 E=-5.148606D-01 MO Center= 7.1D-01, -4.3D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.219661 14 F pz 414 -0.188817 15 F py 275 -0.185559 10 C s 390 0.182572 14 F pz 443 -0.180958 16 F py 418 -0.159572 15 F py 382 0.152976 14 F pz 447 -0.150653 16 F py 444 -0.142496 16 F pz 410 -0.131669 15 F py Vector 48 Occ=2.000000D+00 E=-5.066473D-01 MO Center= -2.3D-01, -2.3D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191966 14 F px 153 0.170789 6 F py 388 0.164636 14 F px 157 0.147981 6 F py 8 0.139020 1 F py 380 0.134134 14 F px 12 0.122582 1 F py 149 0.118844 6 F py 124 0.113217 5 F py 212 0.110396 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014416D-01 MO Center= -5.4D-02, 3.0D-01, 8.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412962 4 C s 188 -0.404339 7 C s 328 0.236045 12 F pz 189 0.210850 7 C px 332 0.208858 12 F pz 102 0.179392 4 C px 324 0.165147 12 F pz 124 -0.158603 5 F py 123 0.136321 5 F px 8 -0.134535 1 F py Vector 50 Occ=2.000000D+00 E=-4.927081D-01 MO Center= 1.2D-01, 7.8D-02, 9.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.274365 7 C s 101 -0.198222 4 C s 66 -0.159299 3 F py 210 0.153251 8 F px 328 -0.147473 12 F pz 70 -0.140114 3 F py 332 -0.130338 12 F pz 214 0.129040 8 F px 443 -0.113353 16 F py 386 -0.111844 14 F pz Vector 51 Occ=2.000000D+00 E=-4.875472D-01 MO Center= -8.3D-01, -4.0D-01, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.487455 10 C s 188 -0.397989 7 C s 101 0.332561 4 C s 362 -0.254063 13 C s 123 -0.197254 5 F px 152 0.194218 6 F px 153 -0.176760 6 F py 127 -0.174565 5 F px 156 0.163991 6 F px 157 -0.153701 6 F py Vector 52 Occ=2.000000D+00 E=-4.848121D-01 MO Center= 6.0D-01, -1.1D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.553244 4 C s 43 -0.305219 2 C s 299 -0.227382 11 F pz 239 -0.217581 9 F px 275 -0.202738 10 C s 303 -0.199110 11 F pz 243 -0.189315 9 F px 295 -0.158825 11 F pz 235 -0.152194 9 F px 444 -0.145175 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802623D-01 MO Center= 1.9D-01, -7.0D-02, 6.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.374378 10 C s 188 -0.294956 7 C s 386 -0.165361 14 F pz 413 -0.159364 15 F px 390 -0.152634 14 F pz 414 -0.141147 15 F py 212 0.140335 8 F pz 216 0.129403 8 F pz 417 -0.129168 15 F px 65 -0.126300 3 F px Vector 54 Occ=2.000000D+00 E=-4.739731D-01 MO Center= 4.1D-01, -2.7D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.260555 10 C s 210 0.209754 8 F px 188 -0.189088 7 C s 214 0.179435 8 F px 362 -0.154543 13 C s 443 0.148292 16 F py 206 0.146357 8 F px 239 -0.130188 9 F px 447 0.128769 16 F py 386 0.123954 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715386D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188235 1 F px 275 0.182336 10 C s 11 0.163691 1 F px 413 0.162834 15 F px 65 -0.150385 3 F px 417 0.138182 15 F px 69 -0.133937 3 F px 3 0.131408 1 F px 299 -0.123510 11 F pz 444 0.122496 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657344D-01 MO Center= -5.0D-02, -3.2D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364246 7 C s 152 -0.156130 6 F px 210 0.150590 8 F px 156 -0.137796 6 F px 153 -0.136004 6 F py 241 -0.134493 9 F pz 101 -0.132779 4 C s 214 0.130017 8 F px 326 0.128104 12 F px 157 -0.122044 6 F py Vector 57 Occ=2.000000D+00 E=-4.638367D-01 MO Center= 5.3D-01, -2.3D-01, 2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228571 11 F py 302 0.203223 11 F py 188 0.178238 7 C s 275 -0.174400 10 C s 414 -0.166003 15 F py 294 0.159502 11 F py 152 0.146702 6 F px 418 -0.146432 15 F py 125 -0.134695 5 F pz 156 0.132589 6 F px Vector 58 Occ=2.000000D+00 E=-4.577770D-01 MO Center= 5.8D-01, -2.2D-01, -8.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.204766 4 C s 326 0.202195 12 F px 330 0.183761 12 F px 240 -0.179483 9 F py 298 -0.162943 11 F py 244 -0.159094 9 F py 302 -0.143627 11 F py 322 0.141668 12 F px 43 -0.132328 2 C s 210 -0.131673 8 F px Vector 59 Occ=2.000000D+00 E=-4.575246D-01 MO Center= 1.3D-01, 1.1D-01, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.476202 10 C s 188 -0.203154 7 C s 212 -0.203548 8 F pz 240 0.193743 9 F py 362 -0.181978 13 C s 216 -0.179951 8 F pz 244 0.170693 9 F py 326 0.155967 12 F px 208 -0.142387 8 F pz 101 0.137677 4 C s Vector 60 Occ=2.000000D+00 E=-4.531563D-01 MO Center= 2.4D-01, -1.2D-02, 6.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.220544 7 C s 101 0.211134 4 C s 384 0.185381 14 F px 414 0.169343 15 F py 388 0.165689 14 F px 443 -0.154589 16 F py 418 0.150936 15 F py 447 -0.141825 16 F py 66 -0.139854 3 F py 380 0.129134 14 F px Vector 61 Occ=2.000000D+00 E=-4.502949D-01 MO Center= -4.4D-01, 1.5D-01, 1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.260237 4 C s 188 -0.191891 7 C s 275 0.160910 10 C s 362 -0.156805 13 C s 414 0.143702 15 F py 444 -0.135037 16 F pz 418 0.129357 15 F py 65 0.124676 3 F px 212 0.124909 8 F pz 448 -0.121761 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468982D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221612 3 F pz 8 0.203821 1 F py 71 -0.194652 3 F pz 9 -0.185244 1 F pz 12 0.182536 1 F py 13 -0.160882 1 F pz 63 -0.153528 3 F pz 4 0.142882 1 F py 66 -0.142624 3 F py 153 -0.132612 6 F py Vector 63 Occ=2.000000D+00 E=-4.302571D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.194109 10 C s 7 0.157569 1 F px 239 -0.144581 9 F px 101 -0.141451 4 C s 11 0.137922 1 F px 123 0.138091 5 F px 243 -0.135030 9 F px 444 0.129649 16 F pz 127 0.121608 5 F px 65 0.116476 3 F px Vector 64 Occ=2.000000D+00 E=-3.980830D-01 MO Center= 2.9D-01, 2.3D-01, 4.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172731 10 C pz 328 -0.160342 12 F pz 299 -0.153120 11 F pz 332 -0.152538 12 F pz 303 -0.150215 11 F pz 362 0.126430 13 C s 188 -0.124934 7 C s 357 -0.119440 13 C pz 266 0.117673 10 C pz 65 -0.115025 3 F px Vector 65 Occ=2.000000D+00 E=-3.769290D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190472 4 C s 43 -0.164237 2 C s 181 -0.150717 7 C px 94 0.143229 4 C px 95 -0.139261 4 C py 65 0.121454 3 F px 99 -0.120175 4 C py 7 0.118687 1 F px 239 0.116043 9 F px 466 0.115217 17 H s Vector 66 Occ=0.000000D+00 E=-1.586403D-02 MO Center= -1.2D+00, 8.9D-01, -9.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.493410 4 C s 43 -2.632366 2 C s 468 1.910941 17 H s 188 -1.759254 7 C s 275 -1.384514 10 C s 362 0.827889 13 C s 189 0.762368 7 C px 102 0.754390 4 C px 45 0.594867 2 C py 467 0.528930 17 H s Vector 67 Occ=0.000000D+00 E=-1.269455D-02 MO Center= -1.6D-01, -1.7D-01, -6.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.184631 2 C s 362 1.858773 13 C s 101 -1.429398 4 C s 188 -1.386472 7 C s 275 -1.006565 10 C s 103 -0.678271 4 C py 278 -0.600331 10 C pz 45 -0.523856 2 C py 184 0.509694 7 C s 365 -0.470463 13 C pz Vector 68 Occ=0.000000D+00 E=-4.477758D-03 MO Center= -2.5D+00, -4.6D-03, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.944061 17 H s 43 -2.493999 2 C s 188 -1.530270 7 C s 101 1.264750 4 C s 44 1.171265 2 C px 362 0.784162 13 C s 39 -0.552654 2 C s 190 -0.546897 7 C py 275 -0.536303 10 C s 467 0.525924 17 H s Vector 69 Occ=0.000000D+00 E= 1.176120D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.283914 10 C s 362 -3.055887 13 C s 43 -2.429886 2 C s 188 -1.503024 7 C s 358 -1.491430 13 C s 276 -1.378520 10 C px 277 -0.840615 10 C py 420 0.776397 15 F s 189 -0.700965 7 C px 468 0.618731 17 H s Vector 70 Occ=0.000000D+00 E= 3.085454D-02 MO Center= -5.7D-01, -8.4D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.001478 4 C s 43 -4.523194 2 C s 103 1.872908 4 C py 102 1.377979 4 C px 45 1.349346 2 C py 44 -1.264743 2 C px 362 -1.156108 13 C s 191 1.111139 7 C pz 184 -0.680419 7 C s 275 -0.672167 10 C s Vector 71 Occ=0.000000D+00 E= 3.678866D-02 MO Center= -9.3D-01, 7.9D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.541569 4 C s 188 -4.944501 7 C s 43 -1.980187 2 C s 362 1.827898 13 C s 45 1.503425 2 C py 190 -1.260473 7 C py 103 1.205400 4 C py 39 1.166557 2 C s 358 1.050271 13 C s 72 -0.988587 3 F s Vector 72 Occ=0.000000D+00 E= 4.079530D-02 MO Center= 6.5D-01, -8.9D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.376358 13 C s 275 6.929641 10 C s 188 4.929306 7 C s 101 -3.802548 4 C s 365 3.127019 13 C pz 278 2.658464 10 C pz 358 1.631501 13 C s 190 1.578577 7 C py 277 -1.304285 10 C py 276 -1.292935 10 C px Vector 73 Occ=0.000000D+00 E= 5.049890D-02 MO Center= 1.2D-01, -1.7D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.834527 10 C s 188 -9.191140 7 C s 43 8.489011 2 C s 101 -4.603155 4 C s 362 -3.422449 13 C s 103 -3.387815 4 C py 191 -2.929353 7 C pz 276 -2.265520 10 C px 45 -1.972129 2 C py 364 -1.508242 13 C py Vector 74 Occ=0.000000D+00 E= 5.199438D-02 MO Center= 4.5D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.498646 10 C s 101 6.410199 4 C s 43 -5.532244 2 C s 362 3.526979 13 C s 103 2.027268 4 C py 276 1.607679 10 C px 277 1.605563 10 C py 363 1.482413 13 C px 468 1.430333 17 H s 191 1.214784 7 C pz Vector 75 Occ=0.000000D+00 E= 6.571374D-02 MO Center= 2.4D-01, 2.0D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.413687 10 C s 362 -3.950347 13 C s 276 -2.184859 10 C px 101 -1.748274 4 C s 189 -1.664399 7 C px 102 -1.605262 4 C px 188 1.227757 7 C s 45 1.187783 2 C py 271 -1.033816 10 C s 365 1.036631 13 C pz Vector 76 Occ=0.000000D+00 E= 6.877360D-02 MO Center= 7.7D-02, -5.8D-01, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.967776 7 C s 101 -17.650889 4 C s 275 -14.067825 10 C s 43 7.229145 2 C s 102 -4.144837 4 C px 362 3.970508 13 C s 276 3.619335 10 C px 190 3.334435 7 C py 103 -2.985061 4 C py 191 2.929769 7 C pz Vector 77 Occ=0.000000D+00 E= 7.276959D-02 MO Center= -4.5D-01, -4.4D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.624335 4 C s 188 -8.113020 7 C s 275 7.218985 10 C s 43 -4.620936 2 C s 362 -4.633994 13 C s 104 2.997794 4 C pz 191 -2.655110 7 C pz 103 2.023873 4 C py 102 1.721313 4 C px 365 1.630118 13 C pz Vector 78 Occ=0.000000D+00 E= 7.619424D-02 MO Center= -4.1D-01, 3.6D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.963688 4 C s 43 -14.338656 2 C s 188 -8.512816 7 C s 103 4.104694 4 C py 45 3.263919 2 C py 275 2.999028 10 C s 468 2.972938 17 H s 190 -1.996760 7 C py 364 -1.685496 13 C py 276 -1.637971 10 C px Vector 79 Occ=0.000000D+00 E= 9.000563D-02 MO Center= 1.4D-01, -5.7D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.110075 2 C s 104 1.761359 4 C pz 275 -1.726010 10 C s 276 1.727075 10 C px 363 -1.609632 13 C px 190 -1.402455 7 C py 102 1.352051 4 C px 364 1.286187 13 C py 46 -1.215619 2 C pz 191 1.098317 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610610D-02 MO Center= 7.8D-02, -6.4D-02, 4.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.030123 2 C s 188 -3.937486 7 C s 362 3.204233 13 C s 468 -2.866639 17 H s 277 -2.819120 10 C py 101 -2.373486 4 C s 275 2.130629 10 C s 365 -1.955863 13 C pz 184 -1.879236 7 C s 45 -1.732631 2 C py Vector 81 Occ=0.000000D+00 E= 9.893306D-02 MO Center= -3.2D-01, 1.1D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.811383 2 C s 275 -4.714609 10 C s 362 3.557279 13 C s 277 3.347573 10 C py 101 -3.238036 4 C s 191 2.786934 7 C pz 45 -2.536442 2 C py 102 2.490809 4 C px 104 -2.054121 4 C pz 189 2.002902 7 C px Vector 82 Occ=0.000000D+00 E= 1.032908D-01 MO Center= -6.4D-01, 3.5D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.951680 4 C s 275 -9.074161 10 C s 44 -4.764239 2 C px 102 4.615232 4 C px 468 -4.065821 17 H s 276 2.709352 10 C px 277 2.572991 10 C py 188 2.285365 7 C s 278 2.150487 10 C pz 190 1.381266 7 C py Vector 83 Occ=0.000000D+00 E= 1.059704D-01 MO Center= -9.8D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.720854 4 C s 188 -11.693318 7 C s 43 -10.258972 2 C s 275 -4.758719 10 C s 102 4.597340 4 C px 468 4.285672 17 H s 189 3.790946 7 C px 276 2.569585 10 C px 278 2.318574 10 C pz 362 2.204462 13 C s Vector 84 Occ=0.000000D+00 E= 1.102325D-01 MO Center= -6.3D-01, 1.6D-01, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.113917 10 C s 362 -12.094165 13 C s 188 -6.561500 7 C s 468 -4.679332 17 H s 365 3.926426 13 C pz 104 -2.931698 4 C pz 101 2.739718 4 C s 44 -2.342791 2 C px 102 -2.336273 4 C px 271 2.045886 10 C s Vector 85 Occ=0.000000D+00 E= 1.160561D-01 MO Center= -8.1D-01, 2.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.339069 10 C s 188 -3.616358 7 C s 362 -2.620022 13 C s 103 -2.529102 4 C py 468 2.179446 17 H s 278 -2.042640 10 C pz 101 -1.767052 4 C s 277 -1.615973 10 C py 365 1.597460 13 C pz 276 -1.510181 10 C px Vector 86 Occ=0.000000D+00 E= 1.185110D-01 MO Center= -1.1D+00, 6.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.990669 4 C s 43 -11.089958 2 C s 45 4.667146 2 C py 468 -3.972501 17 H s 103 3.619654 4 C py 102 -3.497449 4 C px 362 3.378945 13 C s 44 -3.320017 2 C px 46 -2.292044 2 C pz 276 -1.419615 10 C px Vector 87 Occ=0.000000D+00 E= 1.289092D-01 MO Center= 2.9D-01, 9.1D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.134421 10 C s 188 -22.909878 7 C s 362 -21.562457 13 C s 101 20.048438 4 C s 43 -12.755841 2 C s 191 -7.163666 7 C pz 278 6.601946 10 C pz 276 -4.821681 10 C px 365 4.840669 13 C pz 190 -4.778774 7 C py Vector 88 Occ=0.000000D+00 E= 1.413609D-01 MO Center= 4.4D-01, -1.0D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.981025 4 C s 188 -16.423444 7 C s 189 14.035626 7 C px 275 -8.330266 10 C s 102 6.474373 4 C px 43 -4.899018 2 C s 278 3.854014 10 C pz 276 -3.757819 10 C px 44 -3.164652 2 C px 190 2.978987 7 C py Vector 89 Occ=0.000000D+00 E= 1.500074D-01 MO Center= -6.8D-02, -1.5D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.308543 7 C s 275 -40.338868 10 C s 101 -14.273330 4 C s 278 11.021965 10 C pz 191 10.032229 7 C pz 102 -9.914465 4 C px 43 -9.396217 2 C s 276 8.434873 10 C px 190 6.125462 7 C py 104 -5.191378 4 C pz Vector 90 Occ=0.000000D+00 E= 1.569739D-01 MO Center= 2.4D-01, -1.7D-02, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.217025 13 C s 43 -17.091674 2 C s 278 -12.350694 10 C pz 189 -10.725206 7 C px 102 -8.678991 4 C px 103 8.278121 4 C py 275 -7.448738 10 C s 365 -5.388703 13 C pz 190 -5.203704 7 C py 45 4.591272 2 C py Vector 91 Occ=0.000000D+00 E= 1.595544D-01 MO Center= 6.2D-01, -1.8D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.530108 4 C s 275 -35.182431 10 C s 188 -18.649103 7 C s 362 17.118300 13 C s 189 11.587721 7 C px 277 7.549137 10 C py 102 7.458949 4 C px 43 -7.297298 2 C s 191 6.394200 7 C pz 190 -5.896744 7 C py Vector 92 Occ=0.000000D+00 E= 1.652651D-01 MO Center= 3.9D-01, -1.2D-02, 9.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.945248 2 C s 275 -18.391529 10 C s 188 14.095650 7 C s 278 11.462708 10 C pz 189 9.753896 7 C px 362 -9.704966 13 C s 103 -8.243733 4 C py 191 6.760644 7 C pz 102 6.437353 4 C px 101 -5.957431 4 C s Vector 93 Occ=0.000000D+00 E= 1.716012D-01 MO Center= -4.6D-01, -2.8D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.772608 2 C s 188 -29.075036 7 C s 101 -20.148140 4 C s 362 14.557470 13 C s 103 -11.552952 4 C py 191 -6.691706 7 C pz 45 -6.329563 2 C py 365 -4.358640 13 C pz 189 4.284985 7 C px 102 3.976636 4 C px Vector 94 Occ=0.000000D+00 E= 1.816388D-01 MO Center= 1.3D-01, -1.7D-01, 4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.824294 7 C s 101 -16.840083 4 C s 362 -13.161661 13 C s 43 8.050738 2 C s 278 6.545663 10 C pz 103 -3.917488 4 C py 190 3.294020 7 C py 365 3.263542 13 C pz 191 1.626817 7 C pz 45 -1.572595 2 C py Vector 95 Occ=0.000000D+00 E= 1.858314D-01 MO Center= -3.4D-01, 3.4D-01, 6.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.404123 13 C s 43 -14.301595 2 C s 188 10.879123 7 C s 189 -9.905557 7 C px 102 -9.346640 4 C px 101 -9.168530 4 C s 278 -9.140561 10 C pz 275 -7.543257 10 C s 103 6.167253 4 C py 365 -5.286166 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879046D-01 MO Center= -1.3D-01, 2.1D-01, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 43.332399 10 C s 188 -26.117050 7 C s 362 -24.725487 13 C s 101 24.364710 4 C s 43 -10.920961 2 C s 276 -7.558373 10 C px 365 6.122019 13 C pz 44 -4.403250 2 C px 191 -3.652006 7 C pz 102 2.934099 4 C px Vector 97 Occ=0.000000D+00 E= 1.997680D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.626511 4 C s 43 -30.323411 2 C s 188 -25.808021 7 C s 362 8.966352 13 C s 103 8.816400 4 C py 45 6.493625 2 C py 102 6.080207 4 C px 275 -5.982659 10 C s 278 -4.875883 10 C pz 189 3.736181 7 C px Vector 98 Occ=0.000000D+00 E= 2.090556D-01 MO Center= -8.3D-01, 2.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.168506 4 C s 43 -12.346230 2 C s 188 -10.118483 7 C s 189 4.843083 7 C px 102 4.705545 4 C px 468 4.424301 17 H s 39 -4.210984 2 C s 467 3.291582 17 H s 362 -3.117984 13 C s 184 -2.812578 7 C s Vector 99 Occ=0.000000D+00 E= 2.167569D-01 MO Center= 8.9D-01, -3.1D-01, 6.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.630995 10 C s 188 -21.276253 7 C s 362 -19.594876 13 C s 43 11.851822 2 C s 276 -5.396263 10 C px 103 -5.299385 4 C py 365 4.221546 13 C pz 278 4.139278 10 C pz 277 -3.790732 10 C py 102 3.557472 4 C px Vector 100 Occ=0.000000D+00 E= 2.213468D-01 MO Center= -5.4D-01, 5.0D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.755828 4 C s 188 -4.346303 7 C s 43 -2.835503 2 C s 271 -2.463317 10 C s 102 2.070305 4 C px 189 2.052237 7 C px 358 1.838789 13 C s 159 -1.647684 6 F s 44 -1.434750 2 C px 100 -1.414037 4 C pz Vector 101 Occ=0.000000D+00 E= 2.309256D-01 MO Center= 4.5D-01, -1.9D-01, -9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 37.166982 7 C s 101 -27.908369 4 C s 275 -22.661333 10 C s 43 13.184142 2 C s 191 5.517284 7 C pz 278 4.191750 10 C pz 190 3.991822 7 C py 102 -3.910084 4 C px 103 -3.288962 4 C py 271 -2.740995 10 C s Vector 102 Occ=0.000000D+00 E= 2.334582D-01 MO Center= -2.2D-01, 1.7D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.683718 4 C s 43 -11.526267 2 C s 275 -8.070295 10 C s 189 5.059013 7 C px 188 -4.221084 7 C s 102 3.220730 4 C px 358 3.175430 13 C s 191 2.986912 7 C pz 45 2.929993 2 C py 449 -2.465720 16 F s Vector 103 Occ=0.000000D+00 E= 2.389971D-01 MO Center= -3.6D-01, -4.0D-02, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.830921 7 C s 275 10.470923 10 C s 101 -8.672997 4 C s 362 -8.407397 13 C s 97 -6.407644 4 C s 189 -5.401423 7 C px 39 5.095306 2 C s 43 -4.762099 2 C s 102 -3.380220 4 C px 365 2.310506 13 C pz Vector 104 Occ=0.000000D+00 E= 2.455321D-01 MO Center= 3.5D-01, -1.3D-01, 1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.664430 10 C s 362 -13.453831 13 C s 358 8.387150 13 C s 188 7.652095 7 C s 365 4.007292 13 C pz 101 -3.609351 4 C s 43 -3.484139 2 C s 276 -3.439520 10 C px 278 3.174435 10 C pz 189 -2.847419 7 C px Vector 105 Occ=0.000000D+00 E= 2.498172D-01 MO Center= -1.4D-01, 5.9D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.875848 4 C s 275 -12.998446 10 C s 43 -11.710465 2 C s 189 5.890758 7 C px 188 -4.753649 7 C s 358 -3.878621 13 C s 277 3.684973 10 C py 103 3.627641 4 C py 191 3.618117 7 C pz 102 3.537595 4 C px Vector 106 Occ=0.000000D+00 E= 2.510192D-01 MO Center= 3.0D-02, 9.7D-02, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.567897 2 C s 101 -9.526207 4 C s 188 -8.965708 7 C s 275 8.546221 10 C s 358 -3.032695 13 C s 103 -2.547497 4 C py 97 2.462414 4 C s 278 -2.450480 10 C pz 45 -2.289744 2 C py 276 -2.159447 10 C px Vector 107 Occ=0.000000D+00 E= 2.637258D-01 MO Center= -7.6D-02, -5.4D-01, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.121205 4 C s 188 -9.786790 7 C s 43 -8.677583 2 C s 358 6.305135 13 C s 184 -4.958075 7 C s 275 -4.323394 10 C s 189 3.582909 7 C px 102 3.560216 4 C px 97 -3.248772 4 C s 246 2.362463 9 F s Vector 108 Occ=0.000000D+00 E= 2.711001D-01 MO Center= 4.8D-01, -4.4D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.512090 4 C s 188 -18.337377 7 C s 43 -15.304336 2 C s 275 12.034043 10 C s 362 -8.112658 13 C s 184 6.632551 7 C s 189 4.612417 7 C px 102 4.261396 4 C px 103 3.589692 4 C py 45 3.286764 2 C py Vector 109 Occ=0.000000D+00 E= 2.741267D-01 MO Center= 6.3D-01, 6.2D-01, -4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.716178 7 C s 101 -15.325950 4 C s 275 -10.808794 10 C s 43 7.084382 2 C s 271 6.638253 10 C s 362 3.971575 13 C s 276 2.909017 10 C px 39 -2.758515 2 C s 304 -2.496494 11 F s 97 -2.409787 4 C s Vector 110 Occ=0.000000D+00 E= 2.798278D-01 MO Center= -6.1D-02, -3.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.548947 10 C s 362 -18.815801 13 C s 101 -11.582971 4 C s 188 -6.241859 7 C s 365 5.462034 13 C pz 191 -5.388383 7 C pz 276 -5.053203 10 C px 189 -4.978184 7 C px 277 -4.333071 10 C py 358 3.859276 13 C s Vector 111 Occ=0.000000D+00 E= 2.931797D-01 MO Center= 1.2D-02, 3.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.708199 4 C s 188 -19.461508 7 C s 275 -14.210027 10 C s 189 8.466693 7 C px 39 -8.422499 2 C s 102 6.691537 4 C px 468 4.862685 17 H s 271 -4.583373 10 C s 44 4.240889 2 C px 304 3.483490 11 F s Vector 112 Occ=0.000000D+00 E= 3.030132D-01 MO Center= -4.0D-01, -3.1D-01, -2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.719922 7 C s 275 -18.083990 10 C s 101 -12.579984 4 C s 191 6.313891 7 C pz 278 5.274779 10 C pz 102 -4.389789 4 C px 362 -4.315985 13 C s 276 4.244699 10 C px 190 4.070005 7 C py 97 3.862917 4 C s Vector 113 Occ=0.000000D+00 E= 3.088069D-01 MO Center= 3.7D-02, -3.5D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.265670 7 C s 275 -16.644027 10 C s 101 14.752086 4 C s 43 -8.649249 2 C s 191 5.988952 7 C pz 97 5.742777 4 C s 184 -4.300621 7 C s 278 4.275250 10 C pz 271 4.057585 10 C s 103 4.014337 4 C py Vector 114 Occ=0.000000D+00 E= 3.148661D-01 MO Center= 1.3D-01, -4.3D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.539303 7 C s 275 -8.133674 10 C s 184 3.530854 7 C s 191 3.315444 7 C pz 101 -3.142026 4 C s 190 2.845182 7 C py 43 -2.827496 2 C s 189 -2.825353 7 C px 246 -2.188097 9 F s 358 -2.137876 13 C s Vector 115 Occ=0.000000D+00 E= 3.173807D-01 MO Center= 4.0D-01, 3.8D-01, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.909265 10 C s 101 -4.744121 4 C s 276 -3.844234 10 C px 362 -3.107672 13 C s 358 3.035635 13 C s 39 -2.841288 2 C s 102 -2.284682 4 C px 104 -2.247140 4 C pz 184 2.236386 7 C s 72 1.851591 3 F s Vector 116 Occ=0.000000D+00 E= 3.211259D-01 MO Center= 7.5D-01, 3.1D-01, 8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.044198 10 C s 101 -8.202151 4 C s 362 -4.520643 13 C s 276 -3.855306 10 C px 188 3.439641 7 C s 184 -3.348678 7 C s 189 -3.176601 7 C px 391 -2.602112 14 F s 271 2.217951 10 C s 333 -2.186687 12 F s Vector 117 Occ=0.000000D+00 E= 3.274773D-01 MO Center= 5.3D-01, 2.8D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.512251 13 C s 44 -2.917703 2 C px 184 2.174182 7 C s 275 -2.141797 10 C s 468 -2.114322 17 H s 39 2.044519 2 C s 97 -1.947917 4 C s 101 1.766267 4 C s 190 1.702769 7 C py 103 -1.597121 4 C py Vector 118 Occ=0.000000D+00 E= 3.303738D-01 MO Center= 2.0D-01, -3.9D-01, 7.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.613652 4 C s 188 4.800981 7 C s 43 -3.749027 2 C s 362 -3.636832 13 C s 275 -3.570025 10 C s 278 2.915521 10 C pz 102 2.430977 4 C px 39 -1.746493 2 C s 191 1.637233 7 C pz 271 1.645260 10 C s Vector 119 Occ=0.000000D+00 E= 3.347802D-01 MO Center= 4.5D-01, 1.5D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.921873 4 C s 362 -8.614328 13 C s 278 6.548781 10 C pz 102 4.014276 4 C px 189 3.329550 7 C px 43 -3.188758 2 C s 97 3.152476 4 C s 271 -2.606168 10 C s 159 -2.376385 6 F s 190 2.193325 7 C py Vector 120 Occ=0.000000D+00 E= 3.402928D-01 MO Center= -2.0D-01, -2.7D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.385088 13 C s 275 13.300996 10 C s 188 6.070006 7 C s 101 -4.610716 4 C s 278 3.920361 10 C pz 102 -3.702872 4 C px 277 -3.138263 10 C py 365 2.849208 13 C pz 304 -2.343708 11 F s 276 -2.158357 10 C px Vector 121 Occ=0.000000D+00 E= 3.515958D-01 MO Center= -5.4D-01, -5.4D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.268149 2 C s 101 -10.275677 4 C s 275 -4.320623 10 C s 188 3.648628 7 C s 103 -3.470115 4 C py 102 3.418192 4 C px 39 2.605030 2 C s 45 -2.519943 2 C py 278 1.989145 10 C pz 362 -1.960447 13 C s Vector 122 Occ=0.000000D+00 E= 3.545098D-01 MO Center= -2.2D-01, 4.1D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.455085 13 C s 97 3.280659 4 C s 14 2.624099 1 F s 44 -2.482869 2 C px 468 -2.318819 17 H s 104 -2.167499 4 C pz 278 -2.122191 10 C pz 102 -1.982702 4 C px 43 -1.966658 2 C s 358 1.612823 13 C s Vector 123 Occ=0.000000D+00 E= 3.559350D-01 MO Center= -2.8D-01, 8.2D-01, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.689456 2 C s 101 -3.481518 4 C s 271 2.915293 10 C s 102 -2.412468 4 C px 72 -1.945248 3 F s 449 1.804551 16 F s 217 1.770472 8 F s 190 1.701212 7 C py 44 1.660965 2 C px 191 -1.637143 7 C pz Vector 124 Occ=0.000000D+00 E= 3.613137D-01 MO Center= 1.6D-02, -4.1D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.450873 7 C pz 189 4.303514 7 C px 43 3.888755 2 C s 101 -3.190446 4 C s 104 -2.424575 4 C pz 130 2.218508 5 F s 333 -2.078296 12 F s 103 -2.052415 4 C py 276 -1.764366 10 C px 102 1.703652 4 C px Vector 125 Occ=0.000000D+00 E= 3.671614D-01 MO Center= -1.1D-02, -5.6D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.105118 10 C s 101 6.806667 4 C s 188 -6.295191 7 C s 43 -4.155455 2 C s 102 -3.718045 4 C px 190 -3.719653 7 C py 278 3.666557 10 C pz 362 -3.657890 13 C s 103 3.000642 4 C py 39 2.622809 2 C s Vector 126 Occ=0.000000D+00 E= 3.722077D-01 MO Center= -5.3D-02, 8.0D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.572171 2 C s 101 -10.557316 4 C s 103 -4.894612 4 C py 277 -4.576184 10 C py 39 4.486250 2 C s 97 -4.463089 4 C s 278 -3.882561 10 C pz 275 3.087243 10 C s 364 3.006386 13 C py 189 -2.353207 7 C px Vector 127 Occ=0.000000D+00 E= 3.744592D-01 MO Center= -9.4D-01, 6.5D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.397123 13 C s 43 -7.872360 2 C s 275 -4.881979 10 C s 468 4.128354 17 H s 97 -3.725058 4 C s 184 2.729255 7 C s 358 -2.599088 13 C s 365 -2.527464 13 C pz 190 2.429462 7 C py 217 -2.244309 8 F s Vector 128 Occ=0.000000D+00 E= 3.837956D-01 MO Center= -1.4D-01, 1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.815890 10 C s 362 -7.367363 13 C s 104 6.032982 4 C pz 276 -5.819151 10 C px 43 -5.313817 2 C s 188 -4.513764 7 C s 101 4.476810 4 C s 184 -4.350710 7 C s 191 -3.937090 7 C pz 271 2.782716 10 C s Vector 129 Occ=0.000000D+00 E= 3.881033D-01 MO Center= 6.2D-02, 2.1D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.277326 2 C s 189 6.262772 7 C px 101 -6.139681 4 C s 362 -5.971407 13 C s 278 4.826100 10 C pz 103 -4.580937 4 C py 39 3.929933 2 C s 104 -3.938622 4 C pz 190 2.938106 7 C py 276 -2.771849 10 C px Vector 130 Occ=0.000000D+00 E= 3.927120D-01 MO Center= -4.9D-01, 4.0D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.893763 4 C s 43 -17.687853 2 C s 275 -8.008351 10 C s 271 4.039036 10 C s 189 3.928080 7 C px 358 -3.738165 13 C s 362 -3.476654 13 C s 102 3.431108 4 C px 420 3.442144 15 F s 39 3.124067 2 C s Vector 131 Occ=0.000000D+00 E= 4.048491D-01 MO Center= 1.2D-01, -3.8D-01, 8.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.449296 7 C s 43 -17.617621 2 C s 362 -12.219702 13 C s 189 -7.867489 7 C px 103 6.980114 4 C py 102 -6.699840 4 C px 101 -6.064952 4 C s 191 5.360352 7 C pz 365 3.565394 13 C pz 45 3.468705 2 C py Vector 132 Occ=0.000000D+00 E= 4.076236D-01 MO Center= 6.3D-02, -2.3D-02, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.733363 10 C s 188 -19.407543 7 C s 278 -11.845132 10 C pz 189 -11.371848 7 C px 190 -8.530738 7 C py 101 -6.272497 4 C s 191 -5.903269 7 C pz 103 5.461541 4 C py 43 -4.221059 2 C s 104 3.245784 4 C pz Vector 133 Occ=0.000000D+00 E= 4.142255D-01 MO Center= -5.3D-03, 2.2D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 35.240563 7 C s 275 -31.870747 10 C s 101 -20.369326 4 C s 43 16.390210 2 C s 362 12.437621 13 C s 191 7.490466 7 C pz 276 4.342747 10 C px 72 -3.733875 3 F s 45 -3.434127 2 C py 277 3.243766 10 C py Vector 134 Occ=0.000000D+00 E= 4.175509D-01 MO Center= 1.5D-01, 1.2D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.889655 4 C s 188 -37.236077 7 C s 43 -17.688999 2 C s 362 12.162800 13 C s 275 -9.788086 10 C s 189 9.063238 7 C px 102 7.442513 4 C px 278 -6.576603 10 C pz 103 6.322483 4 C py 190 -5.279185 7 C py Vector 135 Occ=0.000000D+00 E= 4.227257D-01 MO Center= 3.3D-01, -4.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.315349 7 C s 101 -24.218752 4 C s 43 9.460731 2 C s 275 -9.495579 10 C s 271 6.474520 10 C s 190 5.681147 7 C py 103 -4.863482 4 C py 304 -4.175806 11 F s 184 -3.823854 7 C s 189 -3.734553 7 C px Vector 136 Occ=0.000000D+00 E= 4.296785D-01 MO Center= 3.7D-01, -1.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.493466 7 C s 101 -20.931789 4 C s 275 -20.210920 10 C s 43 5.498596 2 C s 276 5.357021 10 C px 278 4.955766 10 C pz 358 -4.564028 13 C s 102 -4.458590 4 C px 449 4.242569 16 F s 97 3.873950 4 C s Vector 137 Occ=0.000000D+00 E= 4.418181D-01 MO Center= 3.3D-01, -1.5D-01, 5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -53.461129 10 C s 188 49.881892 7 C s 362 32.225882 13 C s 43 -17.436690 2 C s 102 -10.853849 4 C px 101 -10.108039 4 C s 276 9.121709 10 C px 103 8.810483 4 C py 189 -8.220252 7 C px 365 -7.165851 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424296D-01 MO Center= -4.3D-01, -5.5D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.063594 4 C s 188 -23.160654 7 C s 362 -11.353767 13 C s 189 8.329462 7 C px 102 7.544821 4 C px 184 6.237729 7 C s 97 -5.971383 4 C s 278 4.702721 10 C pz 365 3.225860 13 C pz 14 -3.169931 1 F s Vector 139 Occ=0.000000D+00 E= 4.523304D-01 MO Center= 2.5D-01, 8.7D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.856340 10 C s 188 -27.828988 7 C s 362 -23.091304 13 C s 43 11.871945 2 C s 101 -10.488067 4 C s 191 -7.657241 7 C pz 276 -6.136459 10 C px 365 5.197358 13 C pz 277 -4.989588 10 C py 103 -4.147091 4 C py Vector 140 Occ=0.000000D+00 E= 4.616527D-01 MO Center= 3.9D-01, -7.1D-02, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 59.426372 10 C s 188 -40.368617 7 C s 43 -17.452703 2 C s 191 -12.396875 7 C pz 101 11.765773 4 C s 189 -9.819882 7 C px 276 -8.721077 10 C px 278 -8.757522 10 C pz 362 -7.212828 13 C s 277 -6.067607 10 C py Vector 141 Occ=0.000000D+00 E= 4.671560D-01 MO Center= 2.5D-02, 7.8D-02, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.486404 10 C s 101 19.812541 4 C s 362 -16.494070 13 C s 188 -11.460424 7 C s 184 -9.795038 7 C s 43 -7.031147 2 C s 102 4.484946 4 C px 358 4.446106 13 C s 72 -4.110519 3 F s 39 4.083980 2 C s Vector 142 Occ=0.000000D+00 E= 4.791386D-01 MO Center= -1.9D-01, -1.6D-01, -9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.733880 7 C s 101 -19.575637 4 C s 275 11.358425 10 C s 97 -10.216792 4 C s 184 9.669861 7 C s 102 -6.410142 4 C px 246 -6.304263 9 F s 362 -6.041637 13 C s 189 -5.812325 7 C px 159 4.901044 6 F s Vector 143 Occ=0.000000D+00 E= 4.902898D-01 MO Center= 6.1D-01, -1.9D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.079778 7 C s 362 -26.430754 13 C s 101 -24.475289 4 C s 275 22.792235 10 C s 278 10.081004 10 C pz 43 8.171048 2 C s 184 7.963636 7 C s 97 -7.252111 4 C s 190 6.342926 7 C py 217 -6.116906 8 F s Vector 144 Occ=0.000000D+00 E= 5.001292D-01 MO Center= -4.0D-01, 2.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 50.766448 4 C s 43 -35.380949 2 C s 362 -14.170134 13 C s 275 11.938875 10 C s 103 9.975044 4 C py 184 -9.934062 7 C s 39 -8.984583 2 C s 45 7.036513 2 C py 271 -5.081227 10 C s 130 -4.964541 5 F s Vector 145 Occ=0.000000D+00 E= 5.062880D-01 MO Center= -3.5D-01, 2.8D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.023492 10 C s 101 25.444796 4 C s 188 -23.376001 7 C s 362 -14.457260 13 C s 43 -11.633561 2 C s 97 9.641949 4 C s 333 -6.815959 12 F s 130 -6.352600 5 F s 276 -6.014919 10 C px 277 -4.417949 10 C py Vector 146 Occ=0.000000D+00 E= 5.226011D-01 MO Center= 3.6D-01, -6.0D-02, -8.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 44.520339 7 C s 362 -19.337698 13 C s 271 -15.170547 10 C s 101 -13.690313 4 C s 275 7.210955 10 C s 217 -6.669560 8 F s 278 6.614020 10 C pz 189 -6.294002 7 C px 190 5.805603 7 C py 102 -5.623501 4 C px Vector 147 Occ=0.000000D+00 E= 5.265793D-01 MO Center= 8.9D-02, -1.1D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.582741 4 C s 271 16.594522 10 C s 43 -10.162675 2 C s 184 -9.829224 7 C s 188 -9.501756 7 C s 39 -6.945619 2 C s 275 -6.867697 10 C s 103 5.108585 4 C py 358 -4.962259 13 C s 333 -4.591853 12 F s Vector 148 Occ=0.000000D+00 E= 5.506388D-01 MO Center= -1.1D+00, 2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.828111 4 C s 43 -32.526068 2 C s 275 -16.934402 10 C s 358 12.708323 13 C s 39 -10.022691 2 C s 103 8.905169 4 C py 188 -6.761547 7 C s 184 6.487585 7 C s 45 6.196083 2 C py 189 5.933892 7 C px Vector 149 Occ=0.000000D+00 E= 5.632066D-01 MO Center= -8.3D-01, 6.0D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.142656 13 C s 184 10.877579 7 C s 101 8.443846 4 C s 97 7.375901 4 C s 274 6.287138 10 C pz 43 -5.464843 2 C s 39 -4.030756 2 C s 42 3.920549 2 C pz 271 3.794200 10 C s 14 -3.393788 1 F s Vector 150 Occ=0.000000D+00 E= 5.693809D-01 MO Center= -6.1D-01, 4.2D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.762058 10 C s 188 -11.540915 7 C s 362 -9.804862 13 C s 358 -8.719755 13 C s 39 4.788773 2 C s 184 -4.810938 7 C s 449 4.236467 16 F s 97 3.943127 4 C s 101 3.383022 4 C s 40 3.305480 2 C px Vector 151 Occ=0.000000D+00 E= 5.891700D-01 MO Center= -1.2D+00, 1.3D-01, -7.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.680209 4 C s 43 -13.331350 2 C s 39 8.228935 2 C s 97 -6.610292 4 C s 358 -4.725890 13 C s 98 4.113889 4 C px 188 -4.093875 7 C s 184 -4.011062 7 C s 102 3.430171 4 C px 275 -3.338849 10 C s Vector 152 Occ=0.000000D+00 E= 6.122381D-01 MO Center= -9.6D-01, 6.3D-01, -7.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.910223 7 C s 184 -15.218151 7 C s 362 -10.251571 13 C s 39 -7.928369 2 C s 275 7.758953 10 C s 101 -6.617837 4 C s 43 -5.986136 2 C s 98 5.840802 4 C px 41 -5.103620 2 C py 72 4.412772 3 F s Vector 153 Occ=0.000000D+00 E= 6.280052D-01 MO Center= 1.3D-01, -3.4D-01, 5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.259250 10 C s 275 15.820105 10 C s 97 -10.144085 4 C s 358 10.007976 13 C s 184 -8.231350 7 C s 43 -7.974421 2 C s 39 -5.292386 2 C s 361 5.036034 13 C pz 273 -4.638967 10 C py 420 -4.445570 15 F s Vector 154 Occ=0.000000D+00 E= 6.319595D-01 MO Center= -5.9D-01, 4.6D-01, 9.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.707114 4 C s 188 -15.220720 7 C s 184 -12.004812 7 C s 101 8.355005 4 C s 275 7.260001 10 C s 271 7.052718 10 C s 93 -4.958164 4 C s 14 -4.180362 1 F s 449 -3.867714 16 F s 391 3.654004 14 F s Vector 155 Occ=0.000000D+00 E= 6.411397D-01 MO Center= 3.2D-01, -5.6D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.587154 13 C s 101 -8.057311 4 C s 39 7.912182 2 C s 275 7.555667 10 C s 97 6.033814 4 C s 354 -5.902665 13 C s 420 -5.286524 15 F s 43 4.396939 2 C s 99 -3.848890 4 C py 449 -3.553381 16 F s Vector 156 Occ=0.000000D+00 E= 6.499639D-01 MO Center= 4.3D-01, 6.0D-02, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.087526 13 C s 97 10.666452 4 C s 101 -10.518052 4 C s 184 -9.159024 7 C s 275 8.384906 10 C s 271 -7.329726 10 C s 274 -6.793185 10 C pz 185 -5.820482 7 C px 188 5.581585 7 C s 362 -5.493126 13 C s Vector 157 Occ=0.000000D+00 E= 6.561646D-01 MO Center= 4.3D-02, -3.4D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.823276 7 C s 188 6.814352 7 C s 275 4.546818 10 C s 189 -4.258731 7 C px 362 -3.817523 13 C s 130 -3.732193 5 F s 72 3.644569 3 F s 358 3.465091 13 C s 246 -3.438171 9 F s 43 -3.349354 2 C s Vector 158 Occ=0.000000D+00 E= 6.718599D-01 MO Center= 2.3D-01, -2.7D-01, -2.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.186687 7 C s 188 -13.247702 7 C s 275 12.542253 10 C s 101 11.927350 4 C s 271 -9.873063 10 C s 358 9.497624 13 C s 39 -8.946382 2 C s 43 -7.684839 2 C s 362 -5.949331 13 C s 246 -5.670758 9 F s Vector 159 Occ=0.000000D+00 E= 6.763356D-01 MO Center= -2.3D-01, 4.4D-01, -5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.310841 10 C s 39 13.320771 2 C s 97 -9.358959 4 C s 101 -7.569669 4 C s 14 -5.824304 1 F s 275 5.437219 10 C s 159 4.570591 6 F s 267 -4.404643 10 C s 43 4.207620 2 C s 304 -4.100338 11 F s Vector 160 Occ=0.000000D+00 E= 6.876922D-01 MO Center= -1.9D-01, 3.7D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.689986 2 C s 275 16.237144 10 C s 101 15.638685 4 C s 358 15.490739 13 C s 184 10.604295 7 C s 271 -9.060730 10 C s 362 -8.950351 13 C s 97 -8.564829 4 C s 43 -7.226664 2 C s 72 -6.563793 3 F s Vector 161 Occ=0.000000D+00 E= 6.975703D-01 MO Center= 2.5D-01, -2.9D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.844520 7 C s 97 21.564702 4 C s 271 20.874128 10 C s 184 -11.460396 7 C s 362 -9.691043 13 C s 304 -8.566144 11 F s 358 -8.448854 13 C s 333 -7.929657 12 F s 101 -7.670773 4 C s 39 -6.514185 2 C s Vector 162 Occ=0.000000D+00 E= 7.115591D-01 MO Center= -1.9D-01, 1.2D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.286520 4 C s 358 -18.084578 13 C s 275 -12.629576 10 C s 43 -10.770242 2 C s 271 8.919232 10 C s 97 6.283445 4 C s 159 -5.712617 6 F s 420 5.532724 15 F s 103 4.704298 4 C py 354 4.272547 13 C s Vector 163 Occ=0.000000D+00 E= 7.295349D-01 MO Center= 2.4D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.470512 10 C s 271 -15.222742 10 C s 97 15.104840 4 C s 362 -9.300281 13 C s 39 -7.599744 2 C s 188 -6.961300 7 C s 333 5.954789 12 F s 184 4.364056 7 C s 43 4.154259 2 C s 217 -4.164614 8 F s Vector 164 Occ=0.000000D+00 E= 7.531373D-01 MO Center= 4.0D-01, -1.3D-01, 6.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.724378 7 C s 275 -20.368424 10 C s 101 -13.279437 4 C s 39 13.134694 2 C s 43 7.782927 2 C s 184 -7.670528 7 C s 271 -5.625616 10 C s 360 5.468337 13 C py 391 4.969801 14 F s 246 4.482793 9 F s Vector 165 Occ=0.000000D+00 E= 7.674129D-01 MO Center= -2.4D-01, -1.7D-01, 6.3D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.345575 7 C s 39 -16.145319 2 C s 101 15.809695 4 C s 188 -12.553796 7 C s 358 -12.302754 13 C s 275 12.015181 10 C s 43 -7.958889 2 C s 180 -5.431691 7 C s 217 -5.432724 8 F s 362 -4.797211 13 C s Vector 166 Occ=0.000000D+00 E= 7.858741D-01 MO Center= -9.7D-01, 5.9D-01, -4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.764056 13 C s 275 -12.145404 10 C s 39 -11.612009 2 C s 188 11.281564 7 C s 271 -10.066026 10 C s 184 7.013731 7 C s 101 -6.586573 4 C s 97 6.505974 4 C s 362 6.157015 13 C s 14 6.118467 1 F s Vector 167 Occ=0.000000D+00 E= 7.993702D-01 MO Center= -2.5D-01, 1.8D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.260042 4 C s 271 -22.540230 10 C s 39 -20.305094 2 C s 358 18.172775 13 C s 275 7.503129 10 C s 93 -5.672476 4 C s 99 4.959935 4 C py 267 4.915759 10 C s 185 4.295589 7 C px 333 4.104244 12 F s Vector 168 Occ=0.000000D+00 E= 8.095468D-01 MO Center= 5.7D-01, 1.1D-01, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.676058 2 C s 271 6.615094 10 C s 275 5.731804 10 C s 362 -4.770526 13 C s 14 -4.228399 1 F s 35 -3.893975 2 C s 186 -3.853474 7 C py 184 -3.386236 7 C s 449 3.127328 16 F s 101 2.857460 4 C s Vector 169 Occ=0.000000D+00 E= 8.249833D-01 MO Center= -1.0D-01, -4.7D-01, 2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.241512 7 C s 271 -14.756672 10 C s 97 -10.965492 4 C s 101 -8.955523 4 C s 43 8.348171 2 C s 180 -5.658293 7 C s 187 5.429476 7 C pz 449 4.877572 16 F s 359 4.650980 13 C px 159 4.591983 6 F s Vector 170 Occ=0.000000D+00 E= 8.877650D-01 MO Center= -3.1D-01, 1.5D-01, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.976076 4 C s 275 -6.312563 10 C s 188 -4.159252 7 C s 130 -3.813554 5 F s 185 -3.655143 7 C px 189 3.357359 7 C px 102 3.018694 4 C px 333 2.983235 12 F s 100 2.942577 4 C pz 273 -2.812606 10 C py Vector 171 Occ=0.000000D+00 E= 9.136582D-01 MO Center= -3.0D-01, 1.3D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.649169 10 C s 97 -10.950816 4 C s 186 -7.692079 7 C py 358 -6.108556 13 C s 100 -5.755897 4 C pz 39 5.671415 2 C s 246 4.934167 9 F s 273 4.680782 10 C py 130 4.398523 5 F s 217 -4.165887 8 F s Vector 172 Occ=0.000000D+00 E= 9.721751D-01 MO Center= -6.6D-01, 3.4D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.965678 2 C s 271 7.281156 10 C s 275 4.966063 10 C s 40 4.723200 2 C px 101 3.820026 4 C s 333 -3.640739 12 F s 98 -3.528298 4 C px 362 -3.493378 13 C s 273 3.100716 10 C py 35 -2.870553 2 C s Vector 173 Occ=0.000000D+00 E= 9.820974D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.921600 10 C s 188 6.677043 7 C s 358 -5.856364 13 C s 271 4.605761 10 C s 362 4.172740 13 C s 100 -3.106968 4 C pz 304 -3.039902 11 F s 187 2.748871 7 C pz 101 -2.235273 4 C s 272 2.212761 10 C px Vector 174 Occ=0.000000D+00 E= 9.972651D-01 MO Center= -7.5D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.378846 10 C s 362 -4.583448 13 C s 101 4.424789 4 C s 188 -4.007076 7 C s 100 3.812740 4 C pz 159 3.652799 6 F s 186 -3.557134 7 C py 97 2.652014 4 C s 184 -2.229993 7 C s 420 2.209499 15 F s Vector 175 Occ=0.000000D+00 E= 1.026529D+00 MO Center= -8.9D-02, -5.4D-02, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.021678 2 C s 97 -8.726626 4 C s 358 -8.391816 13 C s 362 -5.603422 13 C s 271 5.319991 10 C s 275 5.030559 10 C s 272 -4.369125 10 C px 99 -3.861602 4 C py 184 3.348763 7 C s 188 3.155479 7 C s Vector 176 Occ=0.000000D+00 E= 1.028718D+00 MO Center= -1.9D-01, 2.1D-01, 6.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.275185 7 C s 101 -6.433602 4 C s 184 6.410411 7 C s 272 4.921499 10 C px 362 -4.724803 13 C s 185 -3.891054 7 C px 189 -3.240968 7 C px 98 -2.809385 4 C px 304 -2.749709 11 F s 97 -2.635067 4 C s Vector 177 Occ=0.000000D+00 E= 1.059541D+00 MO Center= 3.4D-02, -1.5D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.338208 2 C s 101 -6.473913 4 C s 185 -4.680112 7 C px 360 4.056330 13 C py 97 -3.718838 4 C s 186 -3.638210 7 C py 246 3.419181 9 F s 420 -3.365216 15 F s 274 -3.315773 10 C pz 98 -2.971238 4 C px Vector 178 Occ=0.000000D+00 E= 1.078324D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.791568 4 C s 188 -11.209582 7 C s 184 -6.892528 7 C s 97 5.047522 4 C s 100 4.526255 4 C pz 43 -4.304252 2 C s 39 -4.023676 2 C s 273 3.874499 10 C py 42 -3.334657 2 C pz 362 3.156653 13 C s Vector 179 Occ=0.000000D+00 E= 1.110438D+00 MO Center= -5.5D-01, 1.2D-01, -8.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.892401 7 C s 271 -7.843359 10 C s 275 -6.368351 10 C s 188 4.874329 7 C s 358 4.640777 13 C s 359 -3.833986 13 C px 449 -3.750520 16 F s 272 3.652307 10 C px 101 -3.362570 4 C s 97 -3.336094 4 C s Vector 180 Occ=0.000000D+00 E= 1.135457D+00 MO Center= 2.7D-02, 6.7D-02, 5.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.971506 4 C s 275 -9.029676 10 C s 97 8.262836 4 C s 271 -6.837294 10 C s 43 -5.626480 2 C s 39 -5.349478 2 C s 186 -4.643033 7 C py 99 4.151030 4 C py 217 -3.482831 8 F s 41 3.296963 2 C py Vector 181 Occ=0.000000D+00 E= 1.147292D+00 MO Center= -5.2D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.059953 7 C pz 275 -3.274200 10 C s 42 -3.232910 2 C pz 360 -2.796321 13 C py 246 2.778699 9 F s 72 -2.715364 3 F s 43 2.418451 2 C s 362 2.415586 13 C s 449 2.256573 16 F s 39 2.225571 2 C s Vector 182 Occ=0.000000D+00 E= 1.178450D+00 MO Center= -7.1D-01, 3.5D-01, -3.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.764840 7 C s 271 -8.664862 10 C s 358 5.057173 13 C s 184 3.710985 7 C s 272 3.480474 10 C px 14 3.437933 1 F s 361 -3.308395 13 C pz 275 -3.082018 10 C s 101 -2.674612 4 C s 42 -2.549102 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190174D+00 MO Center= -5.0D-01, 3.0D-01, 7.4D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.794555 4 C s 271 9.434835 10 C s 188 -8.818102 7 C s 184 -6.905657 7 C s 358 -5.499123 13 C s 361 4.215339 13 C pz 43 -4.019842 2 C s 42 -3.866940 2 C pz 275 3.353132 10 C s 97 3.273421 4 C s Vector 184 Occ=0.000000D+00 E= 1.205287D+00 MO Center= -3.2D-01, 1.2D-01, -3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.346067 7 C s 271 -5.846227 10 C s 188 4.481408 7 C s 97 -4.035546 4 C s 39 3.673445 2 C s 358 3.504378 13 C s 187 3.115189 7 C pz 41 -3.094424 2 C py 185 2.030662 7 C px 190 2.039880 7 C py Vector 185 Occ=0.000000D+00 E= 1.218395D+00 MO Center= -6.2D-01, 3.7D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.609617 2 C py 271 -4.950016 10 C s 39 -4.502959 2 C s 98 -4.135447 4 C px 184 3.474624 7 C s 99 2.582044 4 C py 10 -2.416643 1 F s 186 2.301868 7 C py 359 2.264626 13 C px 101 -2.031011 4 C s Vector 186 Occ=0.000000D+00 E= 1.244037D+00 MO Center= -6.6D-02, -1.3D-01, 2.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.579997 13 C s 271 -5.952152 10 C s 39 5.794546 2 C s 361 -5.084123 13 C pz 274 -4.256112 10 C pz 184 4.001162 7 C s 43 3.853412 2 C s 99 -3.010781 4 C py 101 -2.837364 4 C s 372 -2.571184 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255987D+00 MO Center= 2.8D-01, 9.0D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.876056 13 C s 39 3.220989 2 C s 98 3.174439 4 C px 449 -2.767255 16 F s 101 -2.347667 4 C s 275 2.232896 10 C s 359 -2.104698 13 C px 180 -2.057737 7 C s 185 1.977822 7 C px 304 1.884273 11 F s Vector 188 Occ=0.000000D+00 E= 1.259975D+00 MO Center= -1.5D-02, 9.6D-02, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.623873 4 C s 188 4.384099 7 C s 184 -3.751292 7 C s 101 -3.118614 4 C s 14 3.055201 1 F s 39 -2.957312 2 C s 333 -2.931282 12 F s 273 2.802827 10 C py 391 2.472235 14 F s 42 -2.280288 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265168D+00 MO Center= 1.6D-01, 2.4D-01, -2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.278984 7 C s 271 -12.918958 10 C s 97 -8.942211 4 C s 101 5.403086 4 C s 267 4.720622 10 C s 180 -3.945992 7 C s 288 3.612414 10 C dyy 43 -3.352669 2 C s 285 3.153173 10 C dxx 290 3.103506 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286381D+00 MO Center= -9.7D-02, -1.7D-01, -5.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.706266 7 C s 97 -3.179434 4 C s 14 -3.150234 1 F s 43 -3.102251 2 C s 39 2.759478 2 C s 188 2.352115 7 C s 242 2.302066 9 F s 304 2.286260 11 F s 159 2.135047 6 F s 180 -2.093753 7 C s Vector 191 Occ=0.000000D+00 E= 1.294899D+00 MO Center= 1.9D-02, -7.9D-02, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.407690 10 C s 101 4.217443 4 C s 97 -3.893454 4 C s 188 -3.299859 7 C s 362 -3.124521 13 C s 72 -2.794543 3 F s 159 -2.344788 6 F s 272 -2.235068 10 C px 100 -2.195789 4 C pz 42 -2.047624 2 C pz Vector 192 Occ=0.000000D+00 E= 1.299587D+00 MO Center= 6.6D-01, 1.1D-01, 6.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.031803 10 C s 43 -6.077657 2 C s 101 5.867557 4 C s 362 -5.440186 13 C s 420 3.206234 15 F s 184 -2.511540 7 C s 188 -2.515707 7 C s 97 -2.476556 4 C s 186 -2.370936 7 C py 217 -2.286243 8 F s Vector 193 Occ=0.000000D+00 E= 1.310655D+00 MO Center= 1.6D-01, -2.6D-01, 5.3D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.099600 10 C s 391 2.523424 14 F s 101 2.456540 4 C s 97 2.386996 4 C s 72 2.182733 3 F s 184 -2.153952 7 C s 98 -2.065799 4 C px 449 -2.074735 16 F s 185 -1.964364 7 C px 43 -1.738926 2 C s Vector 194 Occ=0.000000D+00 E= 1.315383D+00 MO Center= 2.6D-01, -6.5D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.282063 10 C s 362 -8.133204 13 C s 43 -4.325334 2 C s 358 3.920489 13 C s 101 3.349025 4 C s 184 -3.074317 7 C s 246 -2.926107 9 F s 271 -2.651508 10 C s 203 2.321876 7 C dzz 185 2.300846 7 C px Vector 195 Occ=0.000000D+00 E= 1.320425D+00 MO Center= -2.5D-01, 4.7D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.828487 10 C s 188 -4.718572 7 C s 358 -4.138819 13 C s 97 -3.957856 4 C s 43 3.503698 2 C s 329 -3.438208 12 F s 362 3.305709 13 C s 101 -2.551784 4 C s 274 2.487514 10 C pz 184 2.461631 7 C s Vector 196 Occ=0.000000D+00 E= 1.323831D+00 MO Center= -2.0D-01, -1.7D-01, -6.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.802406 4 C px 188 3.726552 7 C s 184 -3.570967 7 C s 185 3.458659 7 C px 217 -3.066616 8 F s 39 2.387773 2 C s 68 2.187587 3 F s 274 1.983188 10 C pz 420 -1.937696 15 F s 41 -1.815575 2 C py Vector 197 Occ=0.000000D+00 E= 1.332874D+00 MO Center= 2.3D-01, 1.2D-01, 2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.113423 2 C s 101 -8.800165 4 C s 39 -4.397545 2 C s 188 -4.195284 7 C s 184 3.961279 7 C s 159 2.843567 6 F s 275 2.731964 10 C s 97 -2.551792 4 C s 103 -2.419554 4 C py 271 -2.401572 10 C s Vector 198 Occ=0.000000D+00 E= 1.341637D+00 MO Center= 5.8D-02, 1.9D-02, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.950250 4 C s 184 -9.546916 7 C s 97 9.061177 4 C s 358 5.583154 13 C s 188 5.376157 7 C s 43 4.374695 2 C s 93 -2.723501 4 C s 98 2.502854 4 C px 449 -2.403445 16 F s 180 2.320318 7 C s Vector 199 Occ=0.000000D+00 E= 1.343803D+00 MO Center= -8.3D-02, 5.8D-02, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.840495 13 C s 188 -7.215502 7 C s 97 6.487900 4 C s 101 6.491979 4 C s 39 -5.767608 2 C s 43 -5.056480 2 C s 271 -5.025414 10 C s 278 -3.627594 10 C pz 275 -3.543139 10 C s 449 -3.489775 16 F s Vector 200 Occ=0.000000D+00 E= 1.350266D+00 MO Center= -5.9D-01, -4.4D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.354866 10 C s 275 -6.378239 10 C s 101 5.592431 4 C s 97 -3.304415 4 C s 43 -2.707045 2 C s 267 -2.344991 10 C s 184 -2.196663 7 C s 188 2.181482 7 C s 242 2.151252 9 F s 159 -1.968989 6 F s Vector 201 Occ=0.000000D+00 E= 1.355676D+00 MO Center= 1.5D-01, 6.9D-02, 6.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.720248 7 C s 184 -7.694296 7 C s 275 -6.296742 10 C s 271 5.336164 10 C s 97 3.600314 4 C s 362 -3.436461 13 C s 274 -3.329574 10 C pz 278 2.902463 10 C pz 43 -2.856301 2 C s 187 -2.770520 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359677D+00 MO Center= -1.5D-01, -4.4D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.292148 7 C s 362 -5.752466 13 C s 101 -4.544146 4 C s 39 4.030466 2 C s 43 3.561318 2 C s 213 3.451048 8 F s 217 -3.322655 8 F s 271 2.645486 10 C s 191 2.630746 7 C pz 391 2.273470 14 F s Vector 203 Occ=0.000000D+00 E= 1.365020D+00 MO Center= 1.0D-01, 1.0D-01, 2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.075342 2 C s 101 -10.650130 4 C s 362 -9.474973 13 C s 275 9.351099 10 C s 103 -4.593457 4 C py 278 3.293850 10 C pz 188 -2.844460 7 C s 45 -2.810200 2 C py 387 -2.712340 14 F s 391 2.689557 14 F s Vector 204 Occ=0.000000D+00 E= 1.372667D+00 MO Center= -7.3D-02, 1.3D-01, -7.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.689524 4 C s 275 10.897468 10 C s 188 -10.206953 7 C s 362 -7.519358 13 C s 43 -6.953592 2 C s 97 -4.661125 4 C s 184 3.915139 7 C s 271 -3.730489 10 C s 39 -2.862733 2 C s 126 -2.756219 5 F s Vector 205 Occ=0.000000D+00 E= 1.379362D+00 MO Center= 4.2D-01, -2.0D-02, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.350934 10 C s 101 -9.897984 4 C s 189 -5.028424 7 C px 188 -4.883474 7 C s 271 -3.545642 10 C s 191 -3.480561 7 C pz 97 3.397500 4 C s 278 -3.082678 10 C pz 276 -2.846378 10 C px 102 -2.732584 4 C px Vector 206 Occ=0.000000D+00 E= 1.384360D+00 MO Center= 4.7D-01, -2.5D-01, 4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.978799 10 C s 188 -5.816326 7 C s 362 -5.665081 13 C s 43 5.308152 2 C s 358 -3.756990 13 C s 300 3.335286 11 F s 101 -2.536588 4 C s 387 2.354861 14 F s 272 -2.173002 10 C px 42 1.990628 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387392D+00 MO Center= 2.2D-02, 3.0D-01, 8.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.271104 4 C s 188 -5.051997 7 C s 362 -4.531076 13 C s 184 4.145637 7 C s 358 3.387867 13 C s 97 2.597484 4 C s 43 -2.529299 2 C s 189 2.496526 7 C px 126 2.210217 5 F s 242 -2.212247 9 F s Vector 208 Occ=0.000000D+00 E= 1.391958D+00 MO Center= -2.6D-02, 3.9D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.219553 7 C s 275 -15.502631 10 C s 101 -8.533279 4 C s 362 6.542648 13 C s 39 -5.334167 2 C s 97 4.232635 4 C s 102 -3.840118 4 C px 43 -3.337899 2 C s 300 -3.202793 11 F s 14 2.235491 1 F s Vector 209 Occ=0.000000D+00 E= 1.395699D+00 MO Center= -2.8D-02, -2.5D-01, 8.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.378104 7 C s 101 -10.571390 4 C s 184 7.008944 7 C s 358 -6.723290 13 C s 275 -5.504816 10 C s 274 3.542378 10 C pz 102 -3.076053 4 C px 278 2.624915 10 C pz 445 2.582980 16 F s 271 2.239566 10 C s Vector 210 Occ=0.000000D+00 E= 1.409315D+00 MO Center= 7.9D-02, 2.0D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.713608 4 C s 275 -16.385651 10 C s 362 6.095584 13 C s 189 5.895448 7 C px 271 5.185871 10 C s 184 -4.934143 7 C s 43 -4.863545 2 C s 358 -4.885172 13 C s 102 3.747247 4 C px 191 3.752735 7 C pz Vector 211 Occ=0.000000D+00 E= 1.413565D+00 MO Center= -4.6D-01, 8.9D-01, 9.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.470868 2 C s 275 6.309040 10 C s 362 -5.672864 13 C s 43 -3.986067 2 C s 188 3.879959 7 C s 416 -3.396967 15 F s 10 -3.119170 1 F s 14 3.078691 1 F s 101 -2.666835 4 C s 97 -2.604221 4 C s Vector 212 Occ=0.000000D+00 E= 1.420429D+00 MO Center= 8.0D-01, -2.4D-01, 4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.375646 7 C s 275 -18.322519 10 C s 362 4.964598 13 C s 101 -3.831952 4 C s 191 3.699916 7 C pz 278 2.805910 10 C pz 276 2.523107 10 C px 277 2.504767 10 C py 97 -2.010324 4 C s 271 -1.959599 10 C s Vector 213 Occ=0.000000D+00 E= 1.426567D+00 MO Center= -4.0D-02, -4.1D-01, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -8.797240 13 C s 275 8.242944 10 C s 271 -4.959835 10 C s 43 4.931211 2 C s 358 4.577547 13 C s 278 4.496960 10 C pz 97 3.848457 4 C s 188 -3.392501 7 C s 213 -2.823798 8 F s 103 -2.808503 4 C py Vector 214 Occ=0.000000D+00 E= 1.430229D+00 MO Center= -3.8D-01, 7.1D-02, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.506616 7 C s 275 -20.674805 10 C s 101 -19.398244 4 C s 102 -4.654422 4 C px 191 4.161795 7 C pz 190 4.032033 7 C py 278 4.030117 10 C pz 246 -3.879549 9 F s 43 3.517658 2 C s 276 3.099898 10 C px Vector 215 Occ=0.000000D+00 E= 1.436820D+00 MO Center= 3.4D-01, -2.5D-01, 2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.214572 7 C s 101 -15.333221 4 C s 358 -5.785004 13 C s 43 5.464568 2 C s 97 5.473561 4 C s 275 -4.487001 10 C s 271 -3.801881 10 C s 362 -3.467236 13 C s 361 -3.064756 13 C pz 416 2.375171 15 F s Vector 216 Occ=0.000000D+00 E= 1.442559D+00 MO Center= -5.8D-01, 2.1D-01, 1.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.183293 7 C s 43 -9.102417 2 C s 184 -5.816408 7 C s 39 -4.607875 2 C s 103 3.965924 4 C py 189 -3.470160 7 C px 360 -3.173898 13 C py 99 -3.059059 4 C py 102 -2.712652 4 C px 41 -2.593843 2 C py Vector 217 Occ=0.000000D+00 E= 1.459503D+00 MO Center= -1.2D-01, 1.5D-01, 8.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.083010 2 C s 101 -5.235504 4 C s 271 4.276495 10 C s 188 3.764673 7 C s 362 3.280923 13 C s 72 -2.967436 3 F s 387 2.740803 14 F s 333 -2.560414 12 F s 97 -2.456306 4 C s 304 -2.412281 11 F s Vector 218 Occ=0.000000D+00 E= 1.464789D+00 MO Center= 1.2D-01, 3.6D-01, -1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.338802 13 C s 188 -8.945888 7 C s 275 -7.630648 10 C s 271 7.253228 10 C s 43 6.389122 2 C s 278 -3.896521 10 C pz 365 -2.671966 13 C pz 449 -2.491059 16 F s 130 2.357892 5 F s 101 -2.165032 4 C s Vector 219 Occ=0.000000D+00 E= 1.466395D+00 MO Center= 4.8D-02, 1.5D-02, 1.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.363488 4 C s 188 -9.240085 7 C s 39 -5.965982 2 C s 97 4.990184 4 C s 189 3.832290 7 C px 126 3.286195 5 F s 43 -3.261836 2 C s 130 -3.200222 5 F s 274 -2.827757 10 C pz 102 2.763054 4 C px Vector 220 Occ=0.000000D+00 E= 1.482334D+00 MO Center= -4.0D-01, 3.6D-01, 1.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.314871 10 C s 101 7.345185 4 C s 362 -7.279475 13 C s 184 -6.694560 7 C s 130 -4.304258 5 F s 358 4.154338 13 C s 333 -3.650873 12 F s 97 3.609488 4 C s 159 -3.418939 6 F s 329 3.213620 12 F s Vector 221 Occ=0.000000D+00 E= 1.486936D+00 MO Center= 5.0D-02, -2.2D-01, -3.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.524193 4 C s 358 4.529370 13 C s 271 -4.165507 10 C s 362 -3.571213 13 C s 246 -3.230551 9 F s 387 -3.069488 14 F s 188 2.962830 7 C s 274 -2.772933 10 C pz 191 2.607356 7 C pz 189 2.563910 7 C px Vector 222 Occ=0.000000D+00 E= 1.497014D+00 MO Center= -4.5D-01, 1.3D-01, -2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.360776 10 C s 43 -6.775146 2 C s 39 -4.564149 2 C s 362 -4.439036 13 C s 97 -4.272555 4 C s 271 3.572353 10 C s 68 -3.161089 3 F s 188 3.154787 7 C s 72 3.049084 3 F s 101 -2.715526 4 C s Vector 223 Occ=0.000000D+00 E= 1.501376D+00 MO Center= 5.8D-02, 2.5D-02, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.772565 10 C s 101 -14.189932 4 C s 362 -10.734166 13 C s 39 8.314559 2 C s 43 6.166785 2 C s 304 -5.086100 11 F s 185 4.956654 7 C px 276 -4.489095 10 C px 333 -4.027636 12 F s 97 3.782480 4 C s Vector 224 Occ=0.000000D+00 E= 1.509834D+00 MO Center= 3.3D-01, -2.1D-01, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.655447 13 C s 275 -7.184423 10 C s 188 7.058451 7 C s 391 -4.140428 14 F s 420 -3.876674 15 F s 354 -3.676563 13 C s 359 3.558538 13 C px 184 3.399466 7 C s 39 3.323860 2 C s 372 -3.083358 13 C dxx Vector 225 Occ=0.000000D+00 E= 1.516534D+00 MO Center= -6.9D-01, -2.0D-01, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.921608 4 C s 43 -10.832251 2 C s 358 8.027223 13 C s 39 6.208454 2 C s 362 -4.635597 13 C s 130 -4.183983 5 F s 217 -4.006504 8 F s 72 -3.206935 3 F s 103 3.055582 4 C py 449 -3.062318 16 F s Vector 226 Occ=0.000000D+00 E= 1.539724D+00 MO Center= 1.8D-01, -1.3D-01, 2.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.190238 10 C s 101 -10.707301 4 C s 362 -7.085140 13 C s 271 6.785749 10 C s 97 -4.933843 4 C s 358 3.954064 13 C s 189 -3.907743 7 C px 391 -3.595174 14 F s 43 3.431684 2 C s 188 -3.292265 7 C s Vector 227 Occ=0.000000D+00 E= 1.542406D+00 MO Center= -1.4D-01, 2.9D-01, -6.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 28.495252 4 C s 275 17.924315 10 C s 188 -15.671524 7 C s 43 -14.639314 2 C s 362 -10.000617 13 C s 97 -7.158556 4 C s 184 6.713973 7 C s 358 -6.433957 13 C s 333 -5.711339 12 F s 130 -5.304215 5 F s Vector 228 Occ=0.000000D+00 E= 1.545559D+00 MO Center= -3.3D-01, 1.2D-01, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.201956 10 C s 188 -11.513221 7 C s 358 8.816081 13 C s 271 -8.398924 10 C s 39 -6.979187 2 C s 184 6.119735 7 C s 362 -5.706822 13 C s 101 4.644127 4 C s 97 4.517778 4 C s 273 3.111200 10 C py Vector 229 Occ=0.000000D+00 E= 1.557579D+00 MO Center= 4.0D-01, -4.5D-02, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.764681 7 C s 362 -5.994199 13 C s 271 -4.752964 10 C s 184 -4.412089 7 C s 275 4.422046 10 C s 43 -3.878262 2 C s 97 -3.568749 4 C s 217 -2.581472 8 F s 290 2.459309 10 C dzz 40 2.227697 2 C px Vector 230 Occ=0.000000D+00 E= 1.582043D+00 MO Center= -6.1D-01, 3.2D-01, -4.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.511730 2 C s 101 -14.373503 4 C s 43 11.214037 2 C s 358 -5.168126 13 C s 97 4.416180 4 C s 35 -4.273939 2 C s 246 3.915795 9 F s 275 3.785248 10 C s 58 -3.511506 2 C dzz 449 3.274959 16 F s Vector 231 Occ=0.000000D+00 E= 1.582656D+00 MO Center= -2.8D-01, -2.3D-01, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.088306 4 C s 358 -10.053505 13 C s 43 -7.768249 2 C s 271 -6.623313 10 C s 97 5.607366 4 C s 275 -4.661992 10 C s 188 -4.287181 7 C s 184 3.895173 7 C s 333 3.687476 12 F s 354 3.338800 13 C s Vector 232 Occ=0.000000D+00 E= 1.590725D+00 MO Center= 5.0D-01, -2.7D-01, -3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.371686 7 C s 101 -11.026727 4 C s 362 -9.885101 13 C s 275 8.352092 10 C s 217 -6.220865 8 F s 184 6.149203 7 C s 333 -5.542372 12 F s 246 -5.513967 9 F s 271 5.155196 10 C s 358 4.340688 13 C s Vector 233 Occ=0.000000D+00 E= 1.608965D+00 MO Center= 2.3D-02, -1.7D-01, -3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.781769 10 C s 97 -9.591435 4 C s 43 -5.571303 2 C s 358 5.091541 13 C s 184 -5.041927 7 C s 188 4.024291 7 C s 275 -3.933674 10 C s 333 -3.820238 12 F s 362 3.299697 13 C s 101 3.188277 4 C s Vector 234 Occ=0.000000D+00 E= 1.616427D+00 MO Center= -2.5D-01, 8.4D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.543984 4 C s 271 -13.458306 10 C s 275 -11.499670 10 C s 358 -10.455995 13 C s 101 9.161129 4 C s 43 -4.593622 2 C s 333 4.443137 12 F s 188 4.224394 7 C s 93 -4.077237 4 C s 130 -4.041638 5 F s Vector 235 Occ=0.000000D+00 E= 1.623631D+00 MO Center= 9.8D-02, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.917288 7 C s 101 10.274888 4 C s 39 -8.220336 2 C s 180 -7.664414 7 C s 43 -7.371308 2 C s 198 -6.021649 7 C dxx 246 -5.956957 9 F s 358 -5.836078 13 C s 275 5.735067 10 C s 97 -5.436498 4 C s Vector 236 Occ=0.000000D+00 E= 1.646182D+00 MO Center= 4.7D-01, 9.4D-02, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.421085 13 C s 271 -11.893035 10 C s 97 11.456190 4 C s 101 8.503483 4 C s 43 -6.602660 2 C s 39 5.849162 2 C s 275 -5.858128 10 C s 354 -4.837341 13 C s 362 4.467786 13 C s 375 -3.955319 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664306D+00 MO Center= 4.6D-01, 6.4D-02, 7.9D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.301596 7 C s 188 13.227434 7 C s 101 -10.455350 4 C s 358 -7.068772 13 C s 275 -6.213964 10 C s 97 -5.821743 4 C s 43 4.872744 2 C s 180 -4.635936 7 C s 203 -3.879176 7 C dzz 39 -3.628954 2 C s Vector 238 Occ=0.000000D+00 E= 1.666126D+00 MO Center= -2.2D-02, -3.1D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.058864 7 C s 275 -10.077231 10 C s 358 -9.632235 13 C s 188 8.220060 7 C s 39 -7.174453 2 C s 271 -6.734725 10 C s 97 -6.658645 4 C s 362 5.190858 13 C s 180 -4.572284 7 C s 201 -4.183959 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694640D+00 MO Center= 1.1D-02, -1.5D-01, 8.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.713411 10 C s 97 20.707474 4 C s 358 -19.882698 13 C s 39 -10.186193 2 C s 101 9.218166 4 C s 275 6.780555 10 C s 267 -6.574839 10 C s 159 -5.425168 6 F s 43 -5.300630 2 C s 184 -5.194948 7 C s Vector 240 Occ=0.000000D+00 E= 1.709828D+00 MO Center= -1.8D-01, 2.9D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.422682 2 C s 97 -12.009152 4 C s 358 -11.118855 13 C s 43 5.779998 2 C s 184 -5.346458 7 C s 35 -4.854869 2 C s 272 -4.852632 10 C px 40 4.739186 2 C px 186 -4.650986 7 C py 271 4.595437 10 C s Vector 241 Occ=0.000000D+00 E= 1.750290D+00 MO Center= -1.8D-01, 4.4D-02, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.544987 4 C s 39 19.167747 2 C s 271 13.466759 10 C s 101 9.087277 4 C s 358 -8.159723 13 C s 275 -7.683894 10 C s 35 -6.072674 2 C s 93 5.102491 4 C s 53 -4.576637 2 C dxx 56 -3.714009 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.772017D+00 MO Center= 7.1D-02, -2.3D-01, -4.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.722227 7 C s 271 -14.301128 10 C s 358 11.520265 13 C s 188 -10.451652 7 C s 97 -10.382675 4 C s 180 -5.558209 7 C s 275 5.548999 10 C s 198 -3.951690 7 C dxx 267 3.769879 10 C s 203 -3.679495 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793815D+00 MO Center= -1.6D-01, -3.4D-05, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.158703 10 C s 242 3.307666 9 F s 184 -3.022622 7 C s 304 -2.979649 11 F s 126 -2.921689 5 F s 275 2.883262 10 C s 100 2.792405 4 C pz 213 -2.745687 8 F s 387 -2.748832 14 F s 186 -2.375202 7 C py Vector 244 Occ=0.000000D+00 E= 1.830285D+00 MO Center= -2.6D-01, 3.4D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.460005 2 C s 271 6.982498 10 C s 97 5.620902 4 C s 184 4.382851 7 C s 445 -3.136963 16 F s 242 -3.093459 9 F s 187 -2.692304 7 C pz 10 -2.647353 1 F s 126 -2.332321 5 F s 329 -2.322953 12 F s Vector 245 Occ=0.000000D+00 E= 1.958221D+00 MO Center= 1.2D-02, -1.7D-01, 3.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.910933 7 C s 275 -4.697089 10 C s 97 -3.941586 4 C s 39 2.978367 2 C s 101 -2.862136 4 C s 358 -2.302461 13 C s 449 1.428681 16 F s 271 1.094409 10 C s 276 1.065958 10 C px 191 0.960280 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975376D+00 MO Center= 6.1D-01, -5.4D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.565563 4 C s 39 -4.190454 2 C s 184 -3.197057 7 C s 275 2.272645 10 C s 362 -1.890721 13 C s 271 1.804005 10 C s 188 1.693165 7 C s 43 -1.334533 2 C s 185 1.299769 7 C px 93 -1.150465 4 C s Vector 247 Occ=0.000000D+00 E= 1.991518D+00 MO Center= 2.8D-01, 7.8D-03, -3.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.951500 2 C s 97 -3.280826 4 C s 188 -2.068730 7 C s 43 1.963668 2 C s 358 1.793458 13 C s 189 1.438910 7 C px 40 1.387217 2 C px 35 -1.211614 2 C s 246 1.154793 9 F s 14 -1.040516 1 F s Vector 248 Occ=0.000000D+00 E= 2.002055D+00 MO Center= 1.6D-02, 4.4D-02, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.333919 2 C s 188 -2.850035 7 C s 184 -2.252334 7 C s 271 1.991166 10 C s 358 -1.952649 13 C s 97 -1.786744 4 C s 14 -1.608955 1 F s 100 1.505364 4 C pz 273 -1.467693 10 C py 101 1.436394 4 C s Vector 249 Occ=0.000000D+00 E= 2.009979D+00 MO Center= 3.4D-02, -7.3D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.089228 10 C s 101 3.632383 4 C s 188 -3.537474 7 C s 97 -2.577117 4 C s 43 -1.975148 2 C s 39 1.506822 2 C s 126 1.394505 5 F s 100 -1.135035 4 C pz 362 -1.097049 13 C s 445 1.069356 16 F s Vector 250 Occ=0.000000D+00 E= 2.028957D+00 MO Center= -4.2D-01, -8.2D-02, -6.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.694301 4 C s 39 -4.224841 2 C s 187 -2.305412 7 C pz 188 -2.192795 7 C s 272 -1.411361 10 C px 274 -1.386817 10 C pz 93 -1.344938 4 C s 184 -1.280157 7 C s 101 1.268315 4 C s 275 -1.265038 10 C s Vector 251 Occ=0.000000D+00 E= 2.037191D+00 MO Center= 6.0D-01, -1.1D-01, 9.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.378201 4 C s 39 -2.886414 2 C s 184 -2.740921 7 C s 188 -2.532483 7 C s 358 -2.477909 13 C s 43 -2.455223 2 C s 97 2.357299 4 C s 360 1.709772 13 C py 449 -1.537286 16 F s 391 1.520688 14 F s Vector 252 Occ=0.000000D+00 E= 2.043906D+00 MO Center= 8.0D-01, -2.3D-01, 1.2D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.774436 2 C s 184 -2.330787 7 C s 275 -2.085381 10 C s 362 2.077983 13 C s 272 2.040240 10 C px 300 -1.960924 11 F s 329 -1.909568 12 F s 97 1.730138 4 C s 358 1.687749 13 C s 359 -1.667867 13 C px Vector 253 Occ=0.000000D+00 E= 2.053889D+00 MO Center= 2.0D-02, 5.6D-02, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.876872 7 C s 362 -4.290170 13 C s 275 3.138663 10 C s 43 -2.901581 2 C s 39 2.605658 2 C s 184 2.225600 7 C s 358 1.838253 13 C s 333 -1.817088 12 F s 271 1.691375 10 C s 217 -1.652944 8 F s Vector 254 Occ=0.000000D+00 E= 2.064482D+00 MO Center= 1.0D-01, -2.2D-01, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -4.530293 10 C s 97 4.161840 4 C s 101 3.245663 4 C s 271 -2.969011 10 C s 188 2.344606 7 C s 358 1.835239 13 C s 43 -1.746992 2 C s 39 -1.646034 2 C s 191 1.430562 7 C pz 93 -1.272974 4 C s Vector 255 Occ=0.000000D+00 E= 2.073441D+00 MO Center= -3.0D-01, -3.3D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.585197 13 C s 101 4.095730 4 C s 362 -3.822493 13 C s 39 3.204788 2 C s 97 -2.803315 4 C s 274 -2.589727 10 C pz 184 -2.415340 7 C s 271 -1.532053 10 C s 189 1.488498 7 C px 278 1.442625 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086391D+00 MO Center= 1.1D-01, 4.8D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.568900 7 C s 43 -4.102332 2 C s 184 3.019565 7 C s 97 2.570287 4 C s 101 2.533141 4 C s 14 2.439501 1 F s 271 -2.401453 10 C s 39 -1.950124 2 C s 358 1.819448 13 C s 217 -1.577842 8 F s Vector 257 Occ=0.000000D+00 E= 2.090697D+00 MO Center= 4.6D-01, -4.1D-01, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.644315 2 C s 188 -5.111232 7 C s 358 4.567300 13 C s 184 -3.742698 7 C s 101 3.585518 4 C s 97 2.607135 4 C s 35 -1.802148 2 C s 362 1.431396 13 C s 242 -1.407228 9 F s 354 -1.412372 13 C s Vector 258 Occ=0.000000D+00 E= 2.101051D+00 MO Center= 2.7D-01, 1.3D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.638513 10 C s 97 4.019851 4 C s 358 2.388806 13 C s 101 -2.083990 4 C s 189 -2.025025 7 C px 271 -1.963884 10 C s 213 -1.856621 8 F s 362 -1.814479 13 C s 185 1.591254 7 C px 304 -1.481985 11 F s Vector 259 Occ=0.000000D+00 E= 2.112744D+00 MO Center= -4.4D-01, -1.0D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.049059 7 C s 101 -6.838922 4 C s 271 -5.894023 10 C s 184 -3.979482 7 C s 39 3.927701 2 C s 275 -3.175694 10 C s 99 -2.306099 4 C py 98 1.932553 4 C px 102 -1.901076 4 C px 213 1.562002 8 F s Vector 260 Occ=0.000000D+00 E= 2.116250D+00 MO Center= 1.1D-01, -1.7D-01, 1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.549555 4 C s 39 4.390029 2 C s 184 -3.379192 7 C s 271 -2.902986 10 C s 188 -2.843658 7 C s 101 2.124928 4 C s 130 -1.762021 5 F s 35 -1.602060 2 C s 185 1.302642 7 C px 53 -1.175167 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135491D+00 MO Center= -6.0D-01, 1.5D-02, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.588606 4 C s 275 3.756214 10 C s 184 -2.776394 7 C s 271 2.603729 10 C s 188 -2.023189 7 C s 93 -1.836180 4 C s 358 -1.584489 13 C s 100 1.509185 4 C pz 126 -1.492508 5 F s 116 -1.384374 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147403D+00 MO Center= 3.8D-01, 3.0D-01, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.496345 13 C s 184 -6.928241 7 C s 275 -2.735000 10 C s 274 -2.688296 10 C pz 362 2.600333 13 C s 354 -2.479331 13 C s 185 -2.373090 7 C px 39 -2.205638 2 C s 97 -2.089658 4 C s 217 1.883043 8 F s Vector 263 Occ=0.000000D+00 E= 2.181487D+00 MO Center= -6.1D-01, 3.3D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.942808 7 C s 271 -6.033424 10 C s 97 -3.611535 4 C s 358 3.540439 13 C s 188 3.323628 7 C s 246 -1.710714 9 F s 329 1.695786 12 F s 98 -1.561865 4 C px 361 -1.486737 13 C pz 272 1.263299 10 C px Vector 264 Occ=0.000000D+00 E= 2.202680D+00 MO Center= 3.8D-01, 4.7D-02, -3.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.149086 10 C s 97 -5.202237 4 C s 39 5.099375 2 C s 333 -3.095107 12 F s 186 -3.006977 7 C py 267 -2.715415 10 C s 273 2.408816 10 C py 275 2.255361 10 C s 358 -1.996372 13 C s 329 -1.920958 12 F s Vector 265 Occ=0.000000D+00 E= 2.220966D+00 MO Center= -6.6D-01, 4.6D-01, -4.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.281792 4 C s 39 -4.724983 2 C s 188 4.118256 7 C s 362 -3.108786 13 C s 43 -2.899091 2 C s 101 2.677494 4 C s 93 -2.122230 4 C s 130 -1.840505 5 F s 217 -1.849019 8 F s 35 1.778990 2 C s Vector 266 Occ=0.000000D+00 E= 2.236724D+00 MO Center= -2.9D-01, 5.8D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.908301 10 C s 184 -4.144810 7 C s 39 -3.516067 2 C s 101 2.326603 4 C s 275 2.251577 10 C s 304 -2.250642 11 F s 97 1.645609 4 C s 42 -1.596925 2 C pz 188 -1.564117 7 C s 362 -1.487656 13 C s Vector 267 Occ=0.000000D+00 E= 2.280466D+00 MO Center= 6.8D-02, -3.5D-01, 8.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.772675 7 C s 358 -7.356671 13 C s 101 4.572587 4 C s 97 -3.674577 4 C s 180 -3.217158 7 C s 213 -2.488176 8 F s 217 -2.286144 8 F s 186 -2.085351 7 C py 43 -2.074832 2 C s 198 -2.073112 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.292263D+00 MO Center= 1.1D-01, -2.8D-01, 2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.911096 10 C s 184 -9.624411 7 C s 275 -4.288652 10 C s 187 -3.527783 7 C pz 188 3.268332 7 C s 267 -2.912677 10 C s 358 -2.906133 13 C s 43 -2.784985 2 C s 272 -2.323882 10 C px 97 -2.193798 4 C s Vector 269 Occ=0.000000D+00 E= 2.318347D+00 MO Center= 2.4D-01, 6.8D-02, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.278815 10 C s 275 4.579835 10 C s 184 4.078133 7 C s 358 3.358281 13 C s 242 -2.825828 9 F s 39 -2.535248 2 C s 362 -2.025389 13 C s 187 -1.980236 7 C pz 246 -1.906531 9 F s 333 -1.833346 12 F s Vector 270 Occ=0.000000D+00 E= 2.329342D+00 MO Center= -1.7D-01, 1.2D-02, -4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.666351 13 C s 184 4.415191 7 C s 39 -3.642598 2 C s 272 2.740557 10 C px 100 2.470351 4 C pz 304 -2.241300 11 F s 300 -1.703639 11 F s 159 1.676541 6 F s 273 -1.666601 10 C py 186 1.650138 7 C py Vector 271 Occ=0.000000D+00 E= 2.338740D+00 MO Center= 4.1D-02, 2.2D-01, -5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.841097 4 C s 184 -12.292624 7 C s 188 7.372689 7 C s 275 -4.919384 10 C s 101 -4.112604 4 C s 93 -3.219957 4 C s 180 2.937403 7 C s 271 2.644623 10 C s 186 -2.048527 7 C py 39 1.885668 2 C s Vector 272 Occ=0.000000D+00 E= 2.388276D+00 MO Center= 1.3D-01, -4.1D-01, 5.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.749441 10 C s 184 4.784193 7 C s 97 -3.357075 4 C s 101 -2.721489 4 C s 358 -2.599141 13 C s 100 -2.195697 4 C pz 267 -2.155041 10 C s 43 1.863341 2 C s 359 1.842122 13 C px 188 1.685778 7 C s Vector 273 Occ=0.000000D+00 E= 2.412340D+00 MO Center= 2.5D-01, 1.8D-01, 5.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.263723 7 C s 97 1.993383 4 C s 275 -1.707080 10 C s 101 -1.570798 4 C s 184 -1.069424 7 C s 329 -0.929342 12 F s 271 0.853208 10 C s 360 0.850380 13 C py 391 0.785155 14 F s 114 -0.760301 4 C dyy Vector 274 Occ=0.000000D+00 E= 2.426001D+00 MO Center= 5.7D-02, 1.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.257910 10 C s 358 -4.906350 13 C s 184 -3.765282 7 C s 361 2.000655 13 C pz 272 -1.957208 10 C px 186 -1.786537 7 C py 275 -1.592709 10 C s 329 -1.103516 12 F s 391 1.038074 14 F s 387 0.971468 14 F s Vector 275 Occ=0.000000D+00 E= 2.444632D+00 MO Center= -3.6D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.427167 4 C s 184 3.781878 7 C s 271 2.815599 10 C s 159 -1.825057 6 F s 275 1.671493 10 C s 43 -1.626025 2 C s 213 -1.496467 8 F s 100 -1.422295 4 C pz 155 -1.374107 6 F s 101 1.302324 4 C s Vector 276 Occ=0.000000D+00 E= 2.459684D+00 MO Center= -8.1D-01, 4.2D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.225158 10 C s 97 -2.583811 4 C s 188 2.282797 7 C s 184 -1.947790 7 C s 187 -1.903266 7 C pz 39 -1.641461 2 C s 185 -1.409616 7 C px 273 -1.396261 10 C py 267 -1.384414 10 C s 101 -1.155658 4 C s Vector 277 Occ=0.000000D+00 E= 2.501417D+00 MO Center= 8.8D-02, 2.5D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.149262 7 C s 39 -3.308807 2 C s 186 1.838403 7 C py 362 1.798168 13 C s 358 -1.496848 13 C s 274 1.442215 10 C pz 271 1.360751 10 C s 272 1.205435 10 C px 101 -1.196581 4 C s 189 -1.108284 7 C px Vector 278 Occ=0.000000D+00 E= 2.526107D+00 MO Center= 4.8D-04, -1.7D-01, 6.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.076827 10 C s 188 2.909029 7 C s 97 2.171561 4 C s 98 2.099016 4 C px 358 2.098716 13 C s 100 -1.999082 4 C pz 43 -1.918874 2 C s 362 -1.830678 13 C s 304 -1.731869 11 F s 39 -1.680336 2 C s Vector 279 Occ=0.000000D+00 E= 2.539629D+00 MO Center= -3.1D-01, 2.9D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.060634 7 C s 100 2.951071 4 C pz 273 -2.656472 10 C py 126 -2.407317 5 F s 42 2.348806 2 C pz 14 -2.082438 1 F s 358 -2.081333 13 C s 333 2.018074 12 F s 159 1.761910 6 F s 10 -1.645646 1 F s Vector 280 Occ=0.000000D+00 E= 2.555439D+00 MO Center= -4.2D-01, 4.2D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.475903 4 C s 184 5.590821 7 C s 358 -4.337998 13 C s 43 -3.986544 2 C s 275 3.815673 10 C s 362 -3.679584 13 C s 271 2.750489 10 C s 217 -2.533563 8 F s 97 2.102740 4 C s 159 -2.019413 6 F s Vector 281 Occ=0.000000D+00 E= 2.572029D+00 MO Center= -2.2D-01, 4.3D-01, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.150049 10 C s 97 2.444022 4 C s 362 -2.131810 13 C s 273 1.656865 10 C py 358 1.613618 13 C s 14 -1.539247 1 F s 42 1.487258 2 C pz 246 -1.332571 9 F s 187 -1.306735 7 C pz 43 -1.244017 2 C s Vector 282 Occ=0.000000D+00 E= 2.585553D+00 MO Center= 5.4D-01, -1.9D-01, 8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.423895 7 C s 97 -5.544267 4 C s 271 3.917596 10 C s 360 3.339532 13 C py 387 2.846757 14 F s 272 -2.460879 10 C px 329 -2.454076 12 F s 391 2.386248 14 F s 275 -2.213448 10 C s 362 2.220902 13 C s Vector 283 Occ=0.000000D+00 E= 2.600843D+00 MO Center= 5.9D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.313461 13 C px 416 -3.430110 15 F s 39 3.306599 2 C s 445 2.579445 16 F s 420 -2.524249 15 F s 275 2.413513 10 C s 449 2.122848 16 F s 97 -1.866613 4 C s 186 -1.822643 7 C py 374 1.804199 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.632069D+00 MO Center= 5.2D-01, -2.5D-01, 8.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.304794 7 C s 271 -4.942415 10 C s 188 3.292210 7 C s 275 -3.137489 10 C s 358 -3.031139 13 C s 187 2.906381 7 C pz 360 2.692046 13 C py 97 2.317385 4 C s 272 2.311355 10 C px 213 -2.140561 8 F s Vector 285 Occ=0.000000D+00 E= 2.649430D+00 MO Center= 6.2D-01, -1.4D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.824040 7 C s 358 -3.615448 13 C s 300 2.916845 11 F s 97 -2.739415 4 C s 273 2.689248 10 C py 272 -2.613091 10 C px 100 -2.272243 4 C pz 329 -2.109518 12 F s 304 1.976333 11 F s 187 1.829284 7 C pz Vector 286 Occ=0.000000D+00 E= 2.652406D+00 MO Center= -2.3D-01, 4.7D-02, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.006995 10 C s 184 -5.755623 7 C s 39 4.491198 2 C s 97 -4.471814 4 C s 186 -2.877622 7 C py 100 -2.490299 4 C pz 267 -2.462068 10 C s 358 -2.374490 13 C s 246 2.146681 9 F s 242 2.070984 9 F s Vector 287 Occ=0.000000D+00 E= 2.671479D+00 MO Center= 5.8D-02, -1.9D-01, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.727995 4 C s 271 -3.808545 10 C s 275 -2.404988 10 C s 126 2.201597 5 F s 100 -2.081525 4 C pz 93 -1.945098 4 C s 155 -1.593531 6 F s 101 1.495948 4 C s 184 -1.445042 7 C s 159 -1.383194 6 F s Vector 288 Occ=0.000000D+00 E= 2.683633D+00 MO Center= -1.7D-01, 5.8D-02, -2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.509898 7 C py 271 -2.884502 10 C s 213 2.811471 8 F s 184 2.658968 7 C s 39 -2.494205 2 C s 100 1.969978 4 C pz 35 1.891546 2 C s 201 -1.855550 7 C dyy 242 -1.854416 9 F s 155 1.807601 6 F s Vector 289 Occ=0.000000D+00 E= 2.699091D+00 MO Center= -5.0D-01, -1.4D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.775525 6 F s 100 2.238434 4 C pz 186 -2.135065 7 C py 93 -2.091861 4 C s 116 -1.883600 4 C dzz 97 1.779243 4 C s 98 1.643494 4 C px 272 1.635472 10 C px 99 1.538364 4 C py 101 1.389294 4 C s Vector 290 Occ=0.000000D+00 E= 2.722163D+00 MO Center= 4.2D-01, -2.6D-01, -1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.294905 7 C s 97 -5.421900 4 C s 188 -3.611234 7 C s 362 2.811066 13 C s 180 -2.231888 7 C s 358 -2.233699 13 C s 187 2.169224 7 C pz 361 2.075297 13 C pz 201 -1.802370 7 C dyy 300 -1.671903 11 F s Vector 291 Occ=0.000000D+00 E= 2.736735D+00 MO Center= 1.9D-01, 1.4D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.895587 10 C s 184 -4.798122 7 C s 358 -2.916519 13 C s 273 -2.435302 10 C py 187 -2.283810 7 C pz 126 2.249768 5 F s 288 -2.165921 10 C dyy 267 -2.121341 10 C s 329 1.916882 12 F s 242 -1.753585 9 F s Vector 292 Occ=0.000000D+00 E= 2.789722D+00 MO Center= -5.3D-01, 3.5D-01, -7.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.301515 4 C s 39 -5.441021 2 C s 101 -4.649588 4 C s 184 -4.509525 7 C s 185 2.593154 7 C px 466 2.298104 17 H s 99 2.225783 4 C py 43 2.145323 2 C s 41 1.800472 2 C py 271 1.762713 10 C s Vector 293 Occ=0.000000D+00 E= 2.814819D+00 MO Center= -6.0D-01, 4.9D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.183655 10 C s 358 -5.679692 13 C s 101 5.565473 4 C s 39 5.053663 2 C s 275 -5.028634 10 C s 466 -2.755130 17 H s 267 -2.733651 10 C s 97 -2.440545 4 C s 272 -2.445594 10 C px 362 2.345332 13 C s Vector 294 Occ=0.000000D+00 E= 2.826911D+00 MO Center= -8.1D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.970348 10 C s 39 3.699603 2 C s 101 3.581673 4 C s 466 -2.623660 17 H s 43 -2.038684 2 C s 57 1.908168 2 C dyz 97 -1.766022 4 C s 99 -1.658404 4 C py 187 -1.636570 7 C pz 242 -1.601982 9 F s Vector 295 Occ=0.000000D+00 E= 2.914165D+00 MO Center= -1.6D-01, -8.0D-02, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.905039 10 C s 271 -5.344845 10 C s 358 4.090273 13 C s 362 -2.951957 13 C s 97 2.867217 4 C s 466 -2.642555 17 H s 185 2.493874 7 C px 354 -2.343114 13 C s 101 -2.260317 4 C s 184 2.250919 7 C s Vector 296 Occ=0.000000D+00 E= 2.938574D+00 MO Center= 2.9D-01, 1.2D-01, -1.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.881515 9 F s 286 2.595763 10 C dxy 186 -2.132289 7 C py 43 2.066683 2 C s 185 -2.023879 7 C px 466 -1.843077 17 H s 203 -1.744242 7 C dzz 275 -1.711508 10 C s 187 1.558673 7 C pz 373 -1.539691 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982210D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.397626 4 C s 275 -3.576392 10 C s 101 3.119154 4 C s 466 -2.645109 17 H s 40 -2.545584 2 C px 43 -2.524411 2 C s 362 1.974053 13 C s 39 -1.943927 2 C s 358 -1.634641 13 C s 116 -1.531766 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000247D+00 MO Center= -6.7D-01, -4.7D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.079174 4 C s 39 3.720844 2 C s 184 3.456089 7 C s 99 -2.683341 4 C py 112 2.552696 4 C dxy 213 2.055677 8 F s 199 2.036348 7 C dxy 186 1.908299 7 C py 273 1.653806 10 C py 333 -1.631271 12 F s Vector 299 Occ=0.000000D+00 E= 3.048143D+00 MO Center= -1.5D-02, -2.4D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.059377 7 C s 271 -3.164938 10 C s 113 2.294041 4 C dxz 186 2.280898 7 C py 187 2.216993 7 C pz 272 2.047969 10 C px 200 1.993278 7 C dxz 100 -1.860871 4 C pz 180 -1.768257 7 C s 466 -1.650520 17 H s Vector 300 Occ=0.000000D+00 E= 3.117469D+00 MO Center= -1.1D-03, 3.6D-02, -1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.894114 7 C s 43 2.744517 2 C s 184 2.425020 7 C s 97 -2.273999 4 C s 274 1.939238 10 C pz 213 1.830045 8 F s 358 -1.406408 13 C s 201 -1.382629 7 C dyy 98 -1.368597 4 C px 99 1.372639 4 C py Vector 301 Occ=0.000000D+00 E= 3.135559D+00 MO Center= 4.0D-01, -1.3D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.795342 2 C s 184 2.343526 7 C s 287 -1.862912 10 C dxz 373 1.786495 13 C dxy 271 -1.732738 10 C s 272 1.664728 10 C px 300 -1.566917 11 F s 188 -1.540181 7 C s 376 1.504511 13 C dyz 374 -1.258871 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152187D+00 MO Center= 6.9D-01, -2.8D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.832063 7 C s 271 1.919749 10 C s 329 1.836325 12 F s 273 -1.800334 10 C py 362 -1.776103 13 C s 184 -1.676592 7 C s 288 -1.615986 10 C dyy 376 1.573040 13 C dyz 289 1.508182 10 C dyz 275 -1.411205 10 C s Vector 303 Occ=0.000000D+00 E= 3.245780D+00 MO Center= -3.6D-02, -7.1D-02, -1.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.909408 10 C s 188 2.659830 7 C s 416 2.059389 15 F s 329 1.936263 12 F s 126 -1.871321 5 F s 155 -1.740890 6 F s 185 -1.739992 7 C px 358 -1.721652 13 C s 445 1.722519 16 F s 362 -1.688310 13 C s Vector 304 Occ=0.000000D+00 E= 3.306779D+00 MO Center= -4.9D-01, 7.0D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.928429 7 C s 39 2.219712 2 C s 242 -1.904350 9 F s 101 -1.645954 4 C s 275 -1.435738 10 C s 466 1.376080 17 H s 99 -1.251354 4 C py 246 -1.141898 9 F s 186 1.093510 7 C py 53 -1.053244 2 C dxx Vector 305 Occ=0.000000D+00 E= 3.328648D+00 MO Center= -4.2D-02, -5.2D-02, -3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.403717 7 C s 300 1.039926 11 F s 155 1.031345 6 F s 100 0.996596 4 C pz 272 -0.966556 10 C px 35 -0.951836 2 C s 466 0.869945 17 H s 101 -0.850413 4 C s 39 0.754191 2 C s 184 -0.756511 7 C s Vector 306 Occ=0.000000D+00 E= 3.348849D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.725641 2 C dyz 68 1.447453 3 F s 38 1.434461 2 C pz 100 1.284449 4 C pz 55 1.254676 2 C dxz 42 1.208264 2 C pz 54 -1.058520 2 C dxy 126 -0.874253 5 F s 155 0.853615 6 F s 10 -0.792740 1 F s Vector 307 Occ=0.000000D+00 E= 3.365561D+00 MO Center= -2.2D-01, 1.5D-01, -9.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.557974 7 C s 101 -2.261193 4 C s 39 2.055080 2 C s 57 -1.644772 2 C dyz 10 1.439628 1 F s 300 -1.421747 11 F s 100 -1.351271 4 C pz 98 1.274726 4 C px 185 1.272173 7 C px 387 -1.277425 14 F s Vector 308 Occ=0.000000D+00 E= 3.383968D+00 MO Center= 2.2D-01, 1.5D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.916869 4 C s 275 -2.274888 10 C s 188 -2.082384 7 C s 272 -2.061648 10 C px 39 -1.914696 2 C s 300 1.884679 11 F s 271 1.564764 10 C s 466 -1.527916 17 H s 445 1.225378 16 F s 41 1.156196 2 C py Vector 309 Occ=0.000000D+00 E= 3.398755D+00 MO Center= 2.4D-02, -5.4D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.988694 15 F s 275 1.804130 10 C s 39 -1.570041 2 C s 188 -1.516275 7 C s 360 -1.494343 13 C py 374 -1.496061 13 C dxz 271 -1.451723 10 C s 186 1.243797 7 C py 359 -1.180843 13 C px 361 -1.113081 13 C pz Vector 310 Occ=0.000000D+00 E= 3.430767D+00 MO Center= 1.1D-01, -5.9D-02, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.145703 4 C s 358 2.570526 13 C s 184 -1.985051 7 C s 466 -1.917399 17 H s 39 -1.625307 2 C s 242 -1.624743 9 F s 387 -1.572470 14 F s 360 -1.479365 13 C py 187 -1.449315 7 C pz 35 1.347511 2 C s Vector 311 Occ=0.000000D+00 E= 3.457244D+00 MO Center= -2.5D-02, -2.4D-02, 7.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.429012 4 C s 126 -1.840539 5 F s 300 -1.574068 11 F s 39 -1.537607 2 C s 213 -1.447859 8 F s 329 -1.448699 12 F s 274 -1.436774 10 C pz 416 -1.388058 15 F s 374 1.322067 13 C dxz 35 1.270447 2 C s Vector 312 Occ=0.000000D+00 E= 3.460378D+00 MO Center= -1.3D+00, 6.5D-01, -6.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.909090 7 C s 466 -2.387018 17 H s 43 -1.852012 2 C s 97 1.789937 4 C s 98 1.721730 4 C px 41 -1.643495 2 C py 40 -1.524253 2 C px 14 1.286567 1 F s 56 1.178875 2 C dyy 53 1.152336 2 C dxx Vector 313 Occ=0.000000D+00 E= 3.464924D+00 MO Center= -7.1D-01, 4.7D-01, -3.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.771093 13 C s 55 1.924247 2 C dxz 155 -1.658360 6 F s 100 -1.549670 4 C pz 242 -1.470161 9 F s 445 -1.453335 16 F s 42 1.330917 2 C pz 202 -1.333009 7 C dyz 466 -1.314784 17 H s 10 -1.121924 1 F s Vector 314 Occ=0.000000D+00 E= 3.483129D+00 MO Center= -1.4D-01, 9.2D-02, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.242502 10 C s 373 2.319028 13 C dxy 101 -2.138909 4 C s 155 2.043223 6 F s 445 1.885407 16 F s 115 -1.566803 4 C dyz 358 -1.529619 13 C s 41 -1.515766 2 C py 359 1.467437 13 C px 362 -1.413215 13 C s Vector 315 Occ=0.000000D+00 E= 3.517572D+00 MO Center= 1.5D-01, -3.5D-02, 7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.160533 7 C s 101 -4.355339 4 C s 376 -2.525466 13 C dyz 273 -1.801223 10 C py 300 -1.693214 11 F s 358 1.676903 13 C s 272 1.566516 10 C px 374 1.450363 13 C dxz 387 -1.441071 14 F s 391 -1.371809 14 F s Vector 316 Occ=0.000000D+00 E= 3.528619D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.149829 10 C s 374 -2.410256 13 C dxz 362 -2.275412 13 C s 376 -1.933981 13 C dyz 271 1.636640 10 C s 361 -1.598844 13 C pz 267 -1.418142 10 C s 290 -1.380363 10 C dzz 373 1.335523 13 C dxy 360 1.319893 13 C py Vector 317 Occ=0.000000D+00 E= 3.558620D+00 MO Center= 5.2D-01, -1.8D-01, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.496659 7 C s 358 4.496918 13 C s 361 -4.430398 13 C pz 275 -4.332416 10 C s 274 -3.526191 10 C pz 271 -2.531391 10 C s 272 1.936110 10 C px 377 1.885699 13 C dzz 101 -1.702907 4 C s 287 1.698240 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.573063D+00 MO Center= -1.1D+00, 5.5D-01, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.689585 4 C s 188 -5.282446 7 C s 99 3.526980 4 C py 54 3.030257 2 C dxy 39 -2.563066 2 C s 41 2.524080 2 C py 275 1.991614 10 C s 43 -1.771623 2 C s 187 -1.451775 7 C pz 114 1.370618 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619083D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.453465 10 C s 185 3.184266 7 C px 187 2.827088 7 C pz 98 2.702654 4 C px 272 2.226208 10 C px 100 1.891836 4 C pz 111 1.801636 4 C dxx 97 1.716927 4 C s 200 1.688838 7 C dxz 274 1.591795 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630282D+00 MO Center= 1.9D-01, -2.3D-01, -4.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.661848 2 C s 188 2.560867 7 C s 185 1.956847 7 C px 43 -1.874259 2 C s 272 1.724659 10 C px 273 -1.646881 10 C py 200 -1.521131 7 C dxz 329 1.528711 12 F s 98 1.475208 4 C px 112 -1.432602 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655738D+00 MO Center= -3.5D-02, -6.0D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.244310 4 C s 43 -3.550007 2 C s 184 -3.348401 7 C s 98 2.715552 4 C px 274 -2.573284 10 C pz 188 -2.525213 7 C s 112 2.449064 4 C dxy 287 2.267067 10 C dxz 186 -2.109054 7 C py 187 -2.040078 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670784D+00 MO Center= -6.2D-01, 4.1D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.103316 4 C s 39 3.878490 2 C s 184 -3.670447 7 C s 40 3.021467 2 C px 43 -2.578894 2 C s 68 -2.279983 3 F s 329 2.138301 12 F s 466 2.104512 17 H s 36 1.926967 2 C px 99 -1.905696 4 C py Vector 323 Occ=0.000000D+00 E= 3.681149D+00 MO Center= -2.4D-01, 4.8D-02, -5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.458998 7 C s 101 -2.852711 4 C s 274 2.222202 10 C pz 187 2.152961 7 C pz 115 -2.055936 4 C dyz 287 -2.047576 10 C dxz 126 -2.022314 5 F s 466 1.726154 17 H s 98 -1.595827 4 C px 10 -1.489280 1 F s Vector 324 Occ=0.000000D+00 E= 3.696437D+00 MO Center= 5.7D-02, -7.4D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.633713 10 C dyz 97 2.476486 4 C s 271 -2.310652 10 C s 185 1.941916 7 C px 115 -1.716170 4 C dyz 98 1.615380 4 C px 113 1.610573 4 C dxz 287 -1.506789 10 C dxz 199 1.415585 7 C dxy 112 1.369836 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703447D+00 MO Center= -1.8D-01, -1.4D-02, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.927869 4 C s 275 -5.694442 10 C s 112 2.459010 4 C dxy 43 -2.251246 2 C s 186 -2.197889 7 C py 362 2.070663 13 C s 289 -1.798991 10 C dyz 286 -1.777398 10 C dxy 115 1.655097 4 C dyz 185 -1.479908 7 C px Vector 326 Occ=0.000000D+00 E= 3.718837D+00 MO Center= -2.9D-01, -9.9D-02, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.232810 7 C s 113 -3.560304 4 C dxz 184 2.744950 7 C s 202 2.182060 7 C dyz 200 -2.042841 7 C dxz 275 -1.932900 10 C s 289 1.590031 10 C dyz 187 1.483496 7 C pz 199 1.401968 7 C dxy 43 -1.266731 2 C s Vector 327 Occ=0.000000D+00 E= 3.793164D+00 MO Center= 2.1D-01, -1.8D-01, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.921986 7 C s 275 -5.665489 10 C s 199 -2.822705 7 C dxy 198 -2.674340 7 C dxx 112 -2.279829 4 C dxy 289 2.203805 10 C dyz 290 2.212849 10 C dzz 300 -2.091262 11 F s 329 1.856063 12 F s 200 -1.785728 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822414D+00 MO Center= -8.1D-02, -8.9D-02, -5.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.787191 8 F s 242 -3.742725 9 F s 186 2.784145 7 C py 200 -2.680079 7 C dxz 466 2.258079 17 H s 115 2.239168 4 C dyz 182 2.075732 7 C py 155 -2.037412 6 F s 188 1.998367 7 C s 201 -2.005621 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.883048D+00 MO Center= -1.2D-01, -1.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.698598 2 C s 466 2.314329 17 H s 40 2.184318 2 C px 185 -2.042301 7 C px 242 1.996947 9 F s 358 -1.951581 13 C s 213 -1.789377 8 F s 99 -1.750005 4 C py 126 1.758318 5 F s 274 1.742000 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949680D+00 MO Center= -6.6D-01, 3.0D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.244728 13 C s 275 -3.121447 10 C s 43 2.970837 2 C s 188 -2.953922 7 C s 466 2.558425 17 H s 155 2.538891 6 F s 416 2.457821 15 F s 445 -2.325670 16 F s 126 -2.270031 5 F s 359 -2.129733 13 C px Vector 331 Occ=0.000000D+00 E= 4.001536D+00 MO Center= -1.4D+00, 1.3D+00, -9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.277860 3 F s 10 -4.244216 1 F s 275 -3.486233 10 C s 14 2.501139 1 F s 72 -2.436496 3 F s 362 2.347027 13 C s 329 -1.941479 12 F s 155 -1.844816 6 F s 38 1.791918 2 C pz 271 1.783306 10 C s Vector 332 Occ=0.000000D+00 E= 4.036896D+00 MO Center= 1.8D-01, -6.1D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.498643 14 F s 445 -5.356425 16 F s 101 -4.597108 4 C s 275 -3.098397 10 C s 43 2.746758 2 C s 188 2.676749 7 C s 356 2.320510 13 C py 360 2.330137 13 C py 389 2.287431 14 F py 126 -1.990908 5 F s Vector 333 Occ=0.000000D+00 E= 4.048579D+00 MO Center= -1.4D+00, 7.4D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.545647 15 F s 10 3.422653 1 F s 42 -3.118314 2 C pz 271 -3.127191 10 C s 188 -2.001586 7 C s 101 1.968809 4 C s 68 -1.919589 3 F s 387 -1.881115 14 F s 445 -1.557047 16 F s 72 -1.487255 3 F s Vector 334 Occ=0.000000D+00 E= 4.052245D+00 MO Center= 1.2D-01, 2.8D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.171882 15 F s 445 -3.459863 16 F s 184 -2.743987 7 C s 68 2.507306 3 F s 300 2.269844 11 F s 358 -2.138540 13 C s 387 -1.869392 14 F s 42 1.702009 2 C pz 359 -1.603119 13 C px 433 -1.607167 15 F dyy Vector 335 Occ=0.000000D+00 E= 4.099885D+00 MO Center= -5.7D-01, -1.8D-01, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.010013 10 C s 155 4.804472 6 F s 126 -3.975046 5 F s 329 -3.722553 12 F s 213 3.418083 8 F s 362 3.339747 13 C s 97 -3.311668 4 C s 188 2.912777 7 C s 300 2.017054 11 F s 130 1.862440 5 F s Vector 336 Occ=0.000000D+00 E= 4.118946D+00 MO Center= -7.7D-02, 3.4D-01, -3.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.701516 4 C s 242 -4.974039 9 F s 43 -4.135262 2 C s 188 -4.129157 7 C s 416 3.106322 15 F s 10 -3.077223 1 F s 68 -3.029417 3 F s 329 2.996811 12 F s 97 -2.936967 4 C s 300 -2.705523 11 F s Vector 337 Occ=0.000000D+00 E= 4.127916D+00 MO Center= -1.5D+00, 4.8D-01, -9.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.935517 2 C s 184 3.474479 7 C s 155 -2.190181 6 F s 101 2.024370 4 C s 97 -1.821285 4 C s 199 -1.750036 7 C dxy 53 -1.615798 2 C dxx 35 -1.578887 2 C s 112 -1.460180 4 C dxy 40 1.378097 2 C px Vector 338 Occ=0.000000D+00 E= 4.141152D+00 MO Center= 6.0D-01, -1.0D-01, 7.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.056775 10 C s 188 5.030325 7 C s 300 -4.375574 11 F s 416 3.898226 15 F s 358 -3.629401 13 C s 445 3.132713 16 F s 213 3.095959 8 F s 39 -2.980015 2 C s 362 2.994337 13 C s 10 2.836080 1 F s Vector 339 Occ=0.000000D+00 E= 4.188169D+00 MO Center= 1.9D-01, -2.1D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.825265 11 F s 155 -5.272144 6 F s 101 -4.441169 4 C s 387 3.630096 14 F s 68 -2.977939 3 F s 275 2.962483 10 C s 126 2.853448 5 F s 329 -2.617378 12 F s 100 -2.407831 4 C pz 272 -2.246534 10 C px Vector 340 Occ=0.000000D+00 E= 4.226754D+00 MO Center= 2.0D-01, -2.1D-01, 3.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.943370 9 F s 213 4.665340 8 F s 358 4.346381 13 C s 97 3.993083 4 C s 43 3.538933 2 C s 445 -3.510252 16 F s 10 3.004992 1 F s 101 -2.629273 4 C s 387 -2.600663 14 F s 39 -2.371346 2 C s Vector 341 Occ=0.000000D+00 E= 4.254485D+00 MO Center= 3.6D-01, 2.0D-01, 6.3D-04, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.533376 10 C s 68 -4.020724 3 F s 329 -4.028514 12 F s 300 -3.802241 11 F s 101 -3.678689 4 C s 155 -3.592124 6 F s 10 -3.467889 1 F s 39 2.852828 2 C s 97 2.394011 4 C s 213 -2.277112 8 F s Vector 342 Occ=0.000000D+00 E= 4.276127D+00 MO Center= 2.9D-01, -1.7D-01, 6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.099478 7 C s 97 -3.571646 4 C s 445 3.272810 16 F s 275 -2.660912 10 C s 387 2.634076 14 F s 213 -2.578866 8 F s 362 2.512808 13 C s 10 1.907187 1 F s 358 -1.784613 13 C s 130 1.756987 5 F s Vector 343 Occ=0.000000D+00 E= 4.285614D+00 MO Center= -2.7D-02, -2.4D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.159748 4 C s 97 3.261315 4 C s 329 3.005502 12 F s 184 -2.903369 7 C s 126 -2.410044 5 F s 43 -2.086634 2 C s 271 -1.990105 10 C s 188 -1.673014 7 C s 10 -1.549117 1 F s 358 1.412653 13 C s Vector 344 Occ=0.000000D+00 E= 4.312777D+00 MO Center= -1.2D-01, -5.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.641965 4 C s 126 6.270907 5 F s 184 -5.407683 7 C s 43 -4.942745 2 C s 271 4.199577 10 C s 213 4.175368 8 F s 97 -4.055969 4 C s 329 -3.871293 12 F s 188 -3.606960 7 C s 155 3.241350 6 F s Vector 345 Occ=0.000000D+00 E= 4.322879D+00 MO Center= -1.3D-01, 7.3D-01, -5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.970926 10 C s 362 -4.239609 13 C s 242 4.208743 9 F s 329 4.171779 12 F s 271 -3.056509 10 C s 184 -2.990442 7 C s 300 2.677079 11 F s 126 -2.259800 5 F s 445 1.939481 16 F s 101 -1.851113 4 C s Vector 346 Occ=0.000000D+00 E= 4.328654D+00 MO Center= -6.6D-02, -1.9D-01, 4.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.240069 7 C s 184 -7.851757 7 C s 275 -6.241449 10 C s 242 4.969210 9 F s 101 -4.859641 4 C s 213 3.652225 8 F s 10 -3.261271 1 F s 445 -3.203543 16 F s 155 2.367245 6 F s 191 1.969313 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356493D+00 MO Center= 1.3D-01, -1.1D-01, -3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.916558 4 C s 275 -12.990412 10 C s 362 8.818875 13 C s 43 -8.386154 2 C s 188 -3.720581 7 C s 103 3.127319 4 C py 300 -3.006179 11 F s 126 2.903179 5 F s 155 2.719221 6 F s 304 2.712591 11 F s Vector 348 Occ=0.000000D+00 E= 4.368821D+00 MO Center= 4.6D-01, -8.3D-01, -8.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.743239 7 C s 275 -12.618428 10 C s 101 -11.397573 4 C s 213 4.969221 8 F s 217 -3.276882 8 F s 242 3.109341 9 F s 191 2.962961 7 C pz 102 -2.632474 4 C px 271 -2.635901 10 C s 246 -2.484071 9 F s Vector 349 Occ=0.000000D+00 E= 4.380971D+00 MO Center= 3.3D-01, -1.1D-01, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.150278 7 C s 275 -3.551773 10 C s 271 3.523437 10 C s 300 -3.453532 11 F s 213 -3.053239 8 F s 242 2.910211 9 F s 97 -2.650183 4 C s 449 2.530345 16 F s 101 2.496782 4 C s 445 -2.508795 16 F s Vector 350 Occ=0.000000D+00 E= 4.405545D+00 MO Center= -7.3D-02, -7.7D-02, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.107514 10 C s 362 -4.364788 13 C s 242 -3.627908 9 F s 271 3.040610 10 C s 358 -3.033757 13 C s 43 -2.912925 2 C s 188 2.805315 7 C s 184 2.520330 7 C s 97 2.274616 4 C s 126 -2.200132 5 F s Vector 351 Occ=0.000000D+00 E= 4.418372D+00 MO Center= -5.8D-01, 2.8D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.091645 4 C s 275 -6.207907 10 C s 43 -6.162261 2 C s 97 3.550850 4 C s 188 2.854139 7 C s 329 -2.751923 12 F s 126 2.578978 5 F s 130 -2.516527 5 F s 39 -2.381565 2 C s 213 -2.153767 8 F s Vector 352 Occ=0.000000D+00 E= 4.429203D+00 MO Center= 1.4D-02, 2.8D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.837157 10 C s 362 -5.829072 13 C s 329 5.516968 12 F s 101 4.802435 4 C s 126 4.466591 5 F s 43 -4.268443 2 C s 333 -4.063490 12 F s 130 -3.416863 5 F s 184 -3.322760 7 C s 213 2.286483 8 F s Vector 353 Occ=0.000000D+00 E= 4.477519D+00 MO Center= -2.6D-01, 8.7D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.223328 2 C s 101 -2.265247 4 C s 271 -1.938126 10 C s 97 1.891927 4 C s 213 1.877171 8 F s 362 -1.733905 13 C s 181 -1.666359 7 C px 184 -1.666271 7 C s 358 -1.674139 13 C s 39 1.641848 2 C s Vector 354 Occ=0.000000D+00 E= 4.860379D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.722880 4 C s 43 -5.632046 2 C s 188 -2.512813 7 C s 184 1.540672 7 C s 36 -1.414976 2 C px 275 -1.414367 10 C s 103 1.365975 4 C py 467 1.347907 17 H s 469 -1.204486 17 H px 97 -1.017078 4 C s Vector 355 Occ=0.000000D+00 E= 6.302519D+00 MO Center= 1.2D+00, -7.8D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.056396 7 C s 101 -2.175069 4 C s 278 1.983772 10 C pz 362 -1.825259 13 C s 275 -1.291542 10 C s 43 1.271194 2 C s 190 0.944995 7 C py 384 0.884470 14 F px 271 0.864906 10 C s 380 -0.712685 14 F px Vector 356 Occ=0.000000D+00 E= 6.312564D+00 MO Center= 3.1D-01, -4.6D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -1.722030 10 C s 188 1.650756 7 C s 43 -1.320793 2 C s 103 0.853219 4 C py 213 0.762420 8 F s 189 -0.756673 7 C px 362 0.706463 13 C s 97 0.696621 4 C s 414 0.670923 15 F py 273 -0.636844 10 C py Vector 357 Occ=0.000000D+00 E= 6.323072D+00 MO Center= -4.4D-01, 1.1D+00, -9.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.795910 2 C s 188 -2.771794 7 C s 39 1.993985 2 C s 97 -1.509931 4 C s 101 -1.249085 4 C s 362 0.884604 13 C s 14 -0.854926 1 F s 67 0.823913 3 F pz 191 -0.764508 7 C pz 103 -0.747602 4 C py Vector 358 Occ=0.000000D+00 E= 6.331607D+00 MO Center= -3.5D-01, 2.5D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.865931 2 C s 184 -1.034151 7 C s 72 -0.785202 3 F s 188 -0.755942 7 C s 443 -0.715754 16 F py 43 0.686112 2 C s 41 0.651991 2 C py 35 -0.578115 2 C s 439 0.571988 16 F py 14 -0.523822 1 F s Vector 359 Occ=0.000000D+00 E= 6.334386D+00 MO Center= 5.8D-01, -1.1D-01, 1.7D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.955952 10 C s 362 -2.332739 13 C s 43 -1.806996 2 C s 97 -1.473669 4 C s 360 -1.155627 13 C py 188 1.126865 7 C s 189 -1.048116 7 C px 391 -0.992219 14 F s 449 0.916078 16 F s 414 -0.887842 15 F py Vector 360 Occ=0.000000D+00 E= 6.343081D+00 MO Center= 2.7D-03, 2.0D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.269003 7 C s 39 -2.352454 2 C s 275 -2.313664 10 C s 43 -1.969434 2 C s 102 -1.224593 4 C px 101 -1.211335 4 C s 278 1.084686 10 C pz 184 1.037663 7 C s 276 0.759488 10 C px 35 0.667334 2 C s Vector 361 Occ=0.000000D+00 E= 6.354633D+00 MO Center= 4.2D-01, 5.3D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.595016 10 C s 362 -3.096946 13 C s 188 -3.036956 7 C s 358 -2.517144 13 C s 101 2.326635 4 C s 184 1.449743 7 C s 43 -1.364678 2 C s 365 0.922283 13 C pz 391 0.895418 14 F s 449 0.886128 16 F s Vector 362 Occ=0.000000D+00 E= 6.366035D+00 MO Center= -5.6D-01, 4.4D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.140650 10 C s 101 -3.913795 4 C s 189 -3.053530 7 C px 278 -1.915103 10 C pz 191 -1.786295 7 C pz 102 -1.517095 4 C px 97 1.317261 4 C s 39 -1.204926 2 C s 188 -1.174995 7 C s 358 1.096148 13 C s Vector 363 Occ=0.000000D+00 E= 6.380246D+00 MO Center= 7.6D-02, 8.4D-02, 7.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.420506 4 C s 188 -3.747843 7 C s 102 1.544656 4 C px 189 1.205288 7 C px 358 1.170223 13 C s 43 -1.072575 2 C s 184 1.030739 7 C s 97 -0.806841 4 C s 39 0.753157 2 C s 7 0.723347 1 F px Vector 364 Occ=0.000000D+00 E= 6.398794D+00 MO Center= -1.6D-01, 1.8D-01, -1.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.442668 10 C s 101 -2.330649 4 C s 188 -1.671277 7 C s 362 -1.077700 13 C s 449 -1.082993 16 F s 191 -1.013403 7 C pz 359 -0.993693 13 C px 189 -0.899844 7 C px 271 -0.877386 10 C s 384 -0.752052 14 F px Vector 365 Occ=0.000000D+00 E= 6.400094D+00 MO Center= 5.2D-01, -4.5D-02, 1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.831073 4 C s 188 -2.985567 7 C s 97 -2.052718 4 C s 362 -2.000159 13 C s 39 1.728151 2 C s 275 1.325105 10 C s 358 -1.191480 13 C s 43 -0.984742 2 C s 272 -0.874380 10 C px 304 0.802611 11 F s Vector 366 Occ=0.000000D+00 E= 6.404627D+00 MO Center= 1.9D-01, 2.3D-01, 1.0D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.693234 7 C s 101 2.460265 4 C s 275 2.280404 10 C s 271 -1.706168 10 C s 360 -1.096867 13 C py 43 -1.064379 2 C s 391 -1.046626 14 F s 362 -1.039016 13 C s 189 0.801594 7 C px 329 0.791469 12 F s Vector 367 Occ=0.000000D+00 E= 6.410659D+00 MO Center= -5.9D-02, -6.9D-02, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.231131 13 C s 101 1.771968 4 C s 271 -1.723016 10 C s 275 1.598004 10 C s 188 -1.519301 7 C s 43 -0.980325 2 C s 354 -0.918584 13 C s 184 0.876072 7 C s 420 -0.813000 15 F s 39 0.738328 2 C s Vector 368 Occ=0.000000D+00 E= 6.416132D+00 MO Center= 7.6D-02, -3.7D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.982170 4 C s 275 2.716905 10 C s 188 -2.362406 7 C s 43 -1.322609 2 C s 362 -0.996847 13 C s 184 -0.985437 7 C s 217 -0.931527 8 F s 187 -0.899154 7 C pz 358 0.876944 13 C s 186 -0.831758 7 C py Vector 369 Occ=0.000000D+00 E= 6.422540D+00 MO Center= -3.9D-01, -3.3D-01, -7.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.734710 4 C s 188 -2.422115 7 C s 102 1.467805 4 C px 362 -0.965206 13 C s 43 -0.955996 2 C s 189 0.923748 7 C px 271 -0.907374 10 C s 130 -0.895935 5 F s 152 -0.858725 6 F px 98 -0.710729 4 C px Vector 370 Occ=0.000000D+00 E= 6.435837D+00 MO Center= 2.4D-01, -1.6D-01, -2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.250145 7 C s 362 -1.914685 13 C s 101 1.683578 4 C s 43 -1.488802 2 C s 184 -1.458206 7 C s 333 -1.258887 12 F s 130 -1.167697 5 F s 273 1.146489 10 C py 100 1.140476 4 C pz 278 0.871242 10 C pz Vector 371 Occ=0.000000D+00 E= 6.446721D+00 MO Center= 3.8D-01, -2.8D-01, -4.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.487053 10 C s 188 3.395370 7 C s 101 -1.793809 4 C s 97 1.767626 4 C s 271 1.658629 10 C s 362 1.293641 13 C s 187 -1.241782 7 C pz 217 -1.020938 8 F s 246 -1.013007 9 F s 186 -0.985574 7 C py Vector 372 Occ=0.000000D+00 E= 6.456446D+00 MO Center= 5.8D-01, -3.1D-01, 7.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.063074 13 C s 362 1.464875 13 C s 275 1.410573 10 C s 333 -1.317687 12 F s 43 -1.277253 2 C s 354 -1.255251 13 C s 449 -1.201358 16 F s 272 1.150130 10 C px 246 -1.134779 9 F s 186 1.020202 7 C py Vector 373 Occ=0.000000D+00 E= 6.463297D+00 MO Center= -7.9D-02, 2.2D-01, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.936088 4 C s 43 -2.829437 2 C s 275 -2.300324 10 C s 39 2.214654 2 C s 362 2.068875 13 C s 103 1.517931 4 C py 97 -1.420382 4 C s 271 1.412881 10 C s 99 -1.183197 4 C py 272 -1.089099 10 C px Vector 374 Occ=0.000000D+00 E= 6.505514D+00 MO Center= -6.7D-01, 2.9D-01, 7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.174621 4 C s 188 -4.923309 7 C s 275 3.944567 10 C s 184 2.702145 7 C s 362 -1.904802 13 C s 43 -1.524607 2 C s 445 1.350496 16 F s 272 1.116308 10 C px 155 -1.092266 6 F s 102 1.079807 4 C px Vector 375 Occ=0.000000D+00 E= 6.517755D+00 MO Center= -6.5D-01, -3.3D-01, -7.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.871841 7 C s 101 -3.510833 4 C s 97 3.178707 4 C s 275 -2.983935 10 C s 184 -2.582038 7 C s 271 2.443845 10 C s 39 -2.072034 2 C s 358 -1.181264 13 C s 191 1.119611 7 C pz 130 -1.066675 5 F s Vector 376 Occ=0.000000D+00 E= 6.528900D+00 MO Center= 7.8D-01, 1.1D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.277272 10 C s 188 -1.644134 7 C s 101 -1.463022 4 C s 97 -1.268639 4 C s 185 1.214323 7 C px 159 1.183399 6 F s 186 1.179301 7 C py 217 0.992019 8 F s 43 0.958234 2 C s 328 -0.941386 12 F pz Vector 377 Occ=0.000000D+00 E= 6.545252D+00 MO Center= -6.2D-01, -2.2D-01, -6.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.615751 4 C s 362 -3.551003 13 C s 43 -3.320835 2 C s 188 3.045648 7 C s 97 2.964667 4 C s 275 2.855007 10 C s 217 -2.172674 8 F s 130 -1.788663 5 F s 184 1.663791 7 C s 39 1.648646 2 C s Vector 378 Occ=0.000000D+00 E= 6.558860D+00 MO Center= 6.0D-01, -2.4D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.165869 10 C s 362 -5.105049 13 C s 188 3.083210 7 C s 184 3.013054 7 C s 271 1.772157 10 C s 246 -1.746230 9 F s 278 1.753650 10 C pz 333 -1.667202 12 F s 101 -1.615117 4 C s 242 -1.527965 9 F s Vector 379 Occ=0.000000D+00 E= 6.575217D+00 MO Center= -4.3D-02, -1.9D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.529510 4 C s 184 -3.521845 7 C s 188 -3.102652 7 C s 271 -2.863978 10 C s 275 -2.859854 10 C s 101 2.732842 4 C s 189 1.837055 7 C px 39 1.663430 2 C s 304 1.591878 11 F s 43 1.498476 2 C s Vector 380 Occ=0.000000D+00 E= 6.583187D+00 MO Center= 1.2D+00, -3.5D-02, -2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.981110 10 C s 188 -7.544466 7 C s 271 4.895766 10 C s 184 -4.179171 7 C s 101 3.518819 4 C s 362 -3.071797 13 C s 333 -1.603605 12 F s 304 -1.523090 11 F s 267 -1.358580 10 C s 191 -1.134261 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618766D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.267965 4 C s 43 -5.370222 2 C s 39 -4.872051 2 C s 97 3.918135 4 C s 103 1.395280 4 C py 358 1.203124 13 C s 14 1.192704 1 F s 184 1.151903 7 C s 186 1.116066 7 C py 35 1.108341 2 C s Vector 382 Occ=0.000000D+00 E= 6.741627D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.234132 7 C s 275 -1.988466 10 C s 271 -1.569091 10 C s 101 1.488870 4 C s 184 1.452504 7 C s 97 1.276780 4 C s 43 -1.225813 2 C s 9 1.005487 1 F pz 39 -0.968607 2 C s 5 -0.746487 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781595D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.477703 4 C s 385 -1.111723 14 F py 97 1.081926 4 C s 188 -0.933759 7 C s 360 0.839105 13 C py 381 0.821059 14 F py 356 -0.670392 13 C py 273 -0.642610 10 C py 391 0.636747 14 F s 442 0.611736 16 F px Vector 384 Occ=0.000000D+00 E= 6.819226D+00 MO Center= 2.2D-01, -4.2D-01, -4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.890260 4 C pz 273 -0.781962 10 C py 329 0.696254 12 F s 211 -0.684733 8 F py 290 0.637603 10 C dzz 297 -0.639395 11 F px 104 0.594631 4 C pz 185 -0.595832 7 C px 154 -0.583628 6 F pz 155 0.584700 6 F s Vector 385 Occ=0.000000D+00 E= 6.829466D+00 MO Center= 4.9D-01, -2.6D-02, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.013428 7 C s 184 1.946751 7 C s 358 -1.352607 13 C s 362 -1.174937 13 C s 101 -1.015964 4 C s 442 -1.010784 16 F px 180 -0.929702 7 C s 271 0.889495 10 C s 355 -0.882534 13 C px 186 -0.859884 7 C py Vector 386 Occ=0.000000D+00 E= 6.878066D+00 MO Center= 5.9D-02, -6.2D-02, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.832982 7 C s 101 -2.892334 4 C s 275 -2.317550 10 C s 43 0.989288 2 C s 184 0.985198 7 C s 115 -0.807417 4 C dyz 297 -0.711525 11 F px 200 0.659102 7 C dxz 276 0.659585 10 C px 186 0.653599 7 C py Vector 387 Occ=0.000000D+00 E= 6.935382D+00 MO Center= 5.3D-01, -4.1D-01, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.177834 2 C s 358 -1.017673 13 C s 211 0.913244 8 F py 288 0.741001 10 C dyy 99 0.732583 4 C py 241 -0.732078 9 F pz 362 0.724042 13 C s 190 -0.709951 7 C py 327 0.699230 12 F py 97 0.667629 4 C s Vector 388 Occ=0.000000D+00 E= 8.668347D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.502135 13 C s 271 -9.885221 10 C s 184 3.454084 7 C s 354 3.260028 13 C s 372 -3.041464 13 C dxx 375 -3.045310 13 C dyy 377 -2.988058 13 C dzz 366 -2.487872 13 C dxx 369 -2.486538 13 C dyy 371 -2.442885 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677150D+00 MO Center= -3.4D-02, -3.3D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.347009 7 C s 97 -8.908124 4 C s 358 -4.483771 13 C s 271 -3.784047 10 C s 180 2.809592 7 C s 203 -2.780602 7 C dzz 198 -2.744276 7 C dxx 201 -2.721863 7 C dyy 39 2.424085 2 C s 195 -2.221172 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700171D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.532341 2 C s 97 -6.335330 4 C s 271 4.576702 10 C s 184 -4.219968 7 C s 35 3.358120 2 C s 53 -2.995798 2 C dxx 58 -2.849796 2 C dzz 56 -2.830145 2 C dyy 358 2.686563 13 C s 101 -2.548741 4 C s Vector 391 Occ=0.000000D+00 E= 8.722418D+00 MO Center= -5.9D-01, 2.6D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.595691 4 C s 271 -5.540822 10 C s 39 5.315893 2 C s 358 -3.596213 13 C s 35 3.181379 2 C s 93 2.722674 4 C s 267 -2.235407 10 C s 101 -2.150342 4 C s 114 -2.053106 4 C dyy 354 -2.049462 13 C s Vector 392 Occ=0.000000D+00 E= 8.772536D+00 MO Center= 2.5D-01, -1.8D-01, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.570460 7 C s 271 6.367816 10 C s 97 4.352643 4 C s 180 3.291026 7 C s 267 3.077147 10 C s 93 2.546319 4 C s 192 -1.937268 7 C dxx 197 -1.916421 7 C dzz 198 -1.917701 7 C dxx 203 -1.894502 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983828D+00 MO Center= 4.2D-01, -3.2D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.597270 4 C s 188 -1.287360 7 C s 275 1.059680 10 C s 397 -0.952602 14 F dxz 39 -0.893925 2 C s 457 0.768027 16 F dyz 271 0.661379 10 C s 428 -0.610321 15 F dyz 426 0.576355 15 F dxz 101 0.570653 4 C s Vector 394 Occ=0.000000D+00 E= 8.992527D+00 MO Center= 8.1D-01, -7.3D-01, 1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.787962 4 C s 428 -0.728655 15 F dyz 188 0.685735 7 C s 39 -0.586003 2 C s 395 0.553454 14 F dxx 425 0.531389 15 F dxy 400 -0.527287 14 F dzz 251 -0.518232 9 F dxy 223 0.489316 8 F dxz 43 -0.448470 2 C s Vector 395 Occ=0.000000D+00 E= 9.008211D+00 MO Center= 1.3D-01, 7.2D-03, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.296658 2 C s 188 -1.171850 7 C s 358 -1.021610 13 C s 184 -0.886101 7 C s 457 0.828117 16 F dyz 97 -0.659866 4 C s 425 0.657435 15 F dxy 454 0.627754 16 F dxy 14 -0.580506 1 F s 271 0.546870 10 C s Vector 396 Occ=0.000000D+00 E= 9.009929D+00 MO Center= -2.6D-01, -5.2D-01, -3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.142264 2 C s 188 0.774967 7 C s 97 -0.766747 4 C s 136 0.666590 5 F dxz 358 0.591617 13 C s 138 -0.550023 5 F dyz 167 -0.505680 6 F dyz 187 0.490789 7 C pz 425 0.463875 15 F dxy 254 0.442874 9 F dyz Vector 397 Occ=0.000000D+00 E= 9.009991D+00 MO Center= -5.8D-01, 4.1D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.932171 7 C s 97 0.869944 4 C s 101 0.695329 4 C s 78 -0.682060 3 F dxz 184 -0.596390 7 C s 312 -0.519602 11 F dyz 271 -0.505962 10 C s 20 -0.419772 1 F dxz 80 0.413567 3 F dyz 339 0.404281 12 F dxz Vector 398 Occ=0.000000D+00 E= 9.020799D+00 MO Center= 7.7D-01, 1.5D-01, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.225134 13 C s 39 1.132254 2 C s 312 -0.923934 11 F dyz 97 0.899164 4 C s 188 0.902733 7 C s 339 0.853403 12 F dxz 362 -0.775916 13 C s 275 0.596847 10 C s 213 0.549317 8 F s 318 0.450420 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.023817D+00 MO Center= -9.0D-02, -1.2D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.914097 7 C s 101 -0.795144 4 C s 251 0.784100 9 F dxy 39 -0.687330 2 C s 126 -0.619837 5 F s 275 -0.560104 10 C s 271 -0.539907 10 C s 358 -0.539654 13 C s 78 0.484607 3 F dxz 329 -0.478074 12 F s Vector 400 Occ=0.000000D+00 E= 9.025760D+00 MO Center= 1.0D+00, -2.9D-01, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.025135 4 C s 223 0.729563 8 F dxz 312 -0.677121 11 F dyz 188 0.609207 7 C s 362 -0.551758 13 C s 275 0.539841 10 C s 425 -0.492997 15 F dxy 426 0.491779 15 F dxz 35 0.488467 2 C s 164 0.418926 6 F dxy Vector 401 Occ=0.000000D+00 E= 9.067875D+00 MO Center= -2.5D-01, 6.3D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.823514 10 C s 80 0.599321 3 F dyz 362 0.540278 13 C s 39 -0.501982 2 C s 77 0.486000 3 F dxy 72 0.469667 3 F s 101 -0.462960 4 C s 285 -0.458674 10 C dxx 19 -0.453571 1 F dxy 14 -0.437399 1 F s Vector 402 Occ=0.000000D+00 E= 9.083040D+00 MO Center= -2.8D-01, -2.6D-01, -5.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.032809 10 C s 358 0.841937 13 C s 135 0.585603 5 F dxy 251 -0.530577 9 F dxy 39 -0.481923 2 C s 164 -0.454719 6 F dxy 362 -0.451298 13 C s 187 -0.443336 7 C pz 136 0.439122 5 F dxz 267 0.439109 10 C s Vector 403 Occ=0.000000D+00 E= 9.087405D+00 MO Center= -1.5D-01, 6.4D-01, -6.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.197829 10 C s 275 1.044820 10 C s 101 0.763235 4 C s 77 0.758404 3 F dxy 43 -0.743699 2 C s 19 -0.595966 1 F dxy 80 0.596759 3 F dyz 362 -0.576270 13 C s 39 0.569498 2 C s 180 -0.559094 7 C s Vector 404 Occ=0.000000D+00 E= 9.098067D+00 MO Center= 5.0D-01, -6.2D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916771 14 F dxy 397 0.854323 14 F dxz 39 -0.597741 2 C s 180 0.552475 7 C s 402 -0.464625 14 F dxy 454 -0.464849 16 F dxy 271 0.443192 10 C s 403 -0.441834 14 F dxz 428 -0.415442 15 F dyz 358 -0.396907 13 C s Vector 405 Occ=0.000000D+00 E= 9.106002D+00 MO Center= 2.7D-01, 1.2D-01, 1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.990485 7 C s 39 0.928065 2 C s 455 -0.685215 16 F dxz 101 0.642412 4 C s 275 -0.637270 10 C s 180 -0.566385 7 C s 271 -0.559417 10 C s 362 0.525412 13 C s 339 0.502424 12 F dxz 77 -0.484321 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114281D+00 MO Center= -9.4D-01, 3.7D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.617542 13 C s 97 -0.880794 4 C s 184 0.835707 7 C s 19 0.798127 1 F dxy 180 -0.676458 7 C s 43 0.591598 2 C s 185 -0.514007 7 C px 466 0.491423 17 H s 333 -0.455403 12 F s 188 -0.434534 7 C s Vector 407 Occ=0.000000D+00 E= 9.119212D+00 MO Center= -5.8D-01, 2.5D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.173561 4 C s 19 -0.944978 1 F dxy 164 -0.787304 6 F dxy 362 -0.741105 13 C s 275 0.722299 10 C s 358 -0.693830 13 C s 271 0.546629 10 C s 77 -0.509206 3 F dxy 25 0.492677 1 F dxy 254 0.494226 9 F dyz Vector 408 Occ=0.000000D+00 E= 9.126158D+00 MO Center= 6.0D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.613668 4 C s 358 -1.546864 13 C s 271 1.325663 10 C s 93 0.662767 4 C s 354 0.624165 13 C s 362 -0.563940 13 C s 184 0.550516 7 C s 189 0.542325 7 C px 372 0.497184 13 C dxx 360 0.470491 13 C py Vector 409 Occ=0.000000D+00 E= 9.133791D+00 MO Center= -2.7D-01, -1.9D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.311625 10 C s 101 1.050997 4 C s 362 -0.755303 13 C s 338 -0.711580 12 F dxy 188 -0.697314 7 C s 43 -0.625289 2 C s 39 -0.608852 2 C s 97 -0.565497 4 C s 223 -0.520095 8 F dxz 130 0.491980 5 F s Vector 410 Occ=0.000000D+00 E= 9.140916D+00 MO Center= 6.9D-01, 1.8D-01, -5.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.448561 10 C s 43 0.745897 2 C s 186 -0.733773 7 C py 309 -0.710452 11 F dxy 251 0.677421 9 F dxy 252 0.643164 9 F dxz 39 0.626995 2 C s 362 -0.616821 13 C s 225 0.601972 8 F dyz 273 0.533280 10 C py Vector 411 Occ=0.000000D+00 E= 9.148184D+00 MO Center= 4.3D-01, -2.3D-01, 8.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.361370 13 C s 354 -0.904039 13 C s 184 -0.847559 7 C s 97 0.682075 4 C s 164 -0.650191 6 F dxy 271 -0.648755 10 C s 188 0.633611 7 C s 339 -0.579730 12 F dxz 35 -0.558327 2 C s 43 -0.530436 2 C s Vector 412 Occ=0.000000D+00 E= 9.149646D+00 MO Center= -3.9D-01, 3.0D-01, -4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.314899 4 C s 39 -0.775504 2 C s 43 -0.669180 2 C s 77 -0.643594 3 F dxy 93 -0.636725 4 C s 35 0.551432 2 C s 114 -0.528797 4 C dyy 20 0.492062 1 F dxz 19 -0.463672 1 F dxy 159 -0.430625 6 F s Vector 413 Occ=0.000000D+00 E= 9.162339D+00 MO Center= -6.2D-01, 7.6D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.676154 4 C s 39 -1.284057 2 C s 97 1.138254 4 C s 43 -0.680174 2 C s 358 0.673375 13 C s 42 -0.610619 2 C pz 184 0.581153 7 C s 338 -0.579227 12 F dxy 19 -0.555448 1 F dxy 188 -0.544175 7 C s Vector 414 Occ=0.000000D+00 E= 9.173583D+00 MO Center= 2.2D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.851555 10 C s 267 -1.226134 10 C s 275 1.173777 10 C s 39 0.669649 2 C s 333 -0.583338 12 F s 304 -0.556022 11 F s 285 -0.516777 10 C dxx 288 -0.518444 10 C dyy 425 0.480405 15 F dxy 458 0.472084 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183606D+00 MO Center= -3.3D-01, 1.0D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.896753 7 C s 97 -1.458233 4 C s 100 -1.038183 4 C pz 358 -0.902158 13 C s 101 0.792442 4 C s 180 -0.769087 7 C s 273 0.698816 10 C py 188 -0.627368 7 C s 275 0.587306 10 C s 309 -0.566049 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186785D+00 MO Center= 1.8D-01, 7.1D-02, -3.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.286202 7 C s 271 -1.893308 10 C s 180 -1.434534 7 C s 97 -1.416363 4 C s 201 -0.800178 7 C dyy 198 -0.772390 7 C dxx 203 -0.755614 7 C dzz 272 0.749353 10 C px 339 0.676827 12 F dxz 312 0.649988 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216108D+00 MO Center= 1.4D-01, -7.6D-02, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.947630 2 C s 358 -1.732230 13 C s 271 -1.601769 10 C s 97 1.261720 4 C s 186 -0.904064 7 C py 275 -0.804867 10 C s 187 0.760636 7 C pz 35 -0.721202 2 C s 254 -0.698292 9 F dyz 213 -0.633292 8 F s Vector 418 Occ=0.000000D+00 E= 9.222543D+00 MO Center= 2.6D-01, -5.1D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.579815 10 C s 97 2.459860 4 C s 188 2.361450 7 C s 223 0.935945 8 F dxz 101 -0.912586 4 C s 155 -0.817241 6 F s 93 -0.777431 4 C s 267 -0.776921 10 C s 358 -0.758293 13 C s 275 -0.732425 10 C s Vector 419 Occ=0.000000D+00 E= 9.225989D+00 MO Center= 6.3D-02, -1.4D-01, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.563720 10 C s 97 -1.825477 4 C s 358 -1.495786 13 C s 101 1.118522 4 C s 275 -1.018925 10 C s 267 -0.972527 10 C s 242 0.824676 9 F s 93 0.763931 4 C s 213 -0.766098 8 F s 185 -0.749224 7 C px Vector 420 Occ=0.000000D+00 E= 9.241968D+00 MO Center= 5.2D-01, -2.1D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.746853 10 C s 97 1.701644 4 C s 184 -1.568594 7 C s 275 -0.896421 10 C s 457 0.853260 16 F dyz 359 -0.739491 13 C px 399 -0.720618 14 F dyz 420 0.602339 15 F s 180 0.567364 7 C s 267 0.553770 10 C s Vector 421 Occ=0.000000D+00 E= 9.259324D+00 MO Center= 7.4D-01, -1.6D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.032198 7 C s 275 0.925375 10 C s 455 0.847979 16 F dxz 428 0.749008 15 F dyz 329 0.691041 12 F s 188 -0.617653 7 C s 396 0.578295 14 F dxy 399 -0.573379 14 F dyz 300 -0.538847 11 F s 271 -0.531568 10 C s Vector 422 Occ=0.000000D+00 E= 9.299038D+00 MO Center= -9.7D-01, 9.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.694719 2 C s 97 1.644717 4 C s 271 -1.146339 10 C s 93 -0.727019 4 C s 78 0.716779 3 F dxz 80 -0.705039 3 F dyz 275 0.695945 10 C s 40 0.644343 2 C px 184 -0.631649 7 C s 20 -0.596497 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307297D+00 MO Center= -1.1D+00, 2.5D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.119168 10 C s 184 -1.602639 7 C s 97 1.253974 4 C s 358 -1.212134 13 C s 20 -0.699652 1 F dxz 267 -0.579242 10 C s 225 0.557618 8 F dyz 180 0.544701 7 C s 19 -0.520360 1 F dxy 167 -0.479367 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318683D+00 MO Center= 1.8D-01, 4.4D-04, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.616281 7 C s 274 0.692269 10 C pz 39 -0.673337 2 C s 341 -0.628878 12 F dyz 271 -0.593914 10 C s 180 -0.566252 7 C s 97 -0.551188 4 C s 187 0.535937 7 C pz 20 0.523965 1 F dxz 310 -0.524917 11 F dxz Vector 425 Occ=0.000000D+00 E= 9.340168D+00 MO Center= 4.4D-01, 1.9D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.103832 7 C s 97 1.034015 4 C s 341 -0.897398 12 F dyz 362 0.621424 13 C s 347 0.580770 12 F dyz 358 -0.555798 13 C s 225 0.530464 8 F dyz 180 0.526098 7 C s 310 0.526419 11 F dxz 101 -0.521054 4 C s Vector 426 Occ=0.000000D+00 E= 9.373999D+00 MO Center= 2.6D-01, -3.6D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.280096 7 C s 271 1.597140 10 C s 39 -1.560081 2 C s 358 -1.113421 13 C s 180 -0.990158 7 C s 310 0.840531 11 F dxz 267 -0.787923 10 C s 35 0.648637 2 C s 43 -0.574200 2 C s 399 -0.561120 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426512D+00 MO Center= 7.4D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.567441 10 C s 184 -2.179138 7 C s 97 -1.515846 4 C s 39 1.271121 2 C s 267 -1.172087 10 C s 180 1.034825 7 C s 310 -0.703572 11 F dxz 399 -0.677204 14 F dyz 358 0.628548 13 C s 198 0.558155 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.432050D+00 MO Center= 8.1D-02, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.257036 10 C s 101 1.168790 4 C s 184 1.100548 7 C s 275 -0.889846 10 C s 188 -0.866552 7 C s 289 -0.727788 10 C dyz 185 -0.719993 7 C px 55 -0.650082 2 C dxz 310 -0.614587 11 F dxz 267 0.594911 10 C s Vector 429 Occ=0.000000D+00 E= 9.456135D+00 MO Center= 7.2D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115331 4 C s 358 1.202125 13 C s 184 -1.150142 7 C s 222 -1.035906 8 F dxy 341 -0.967115 12 F dyz 93 -0.889399 4 C s 271 -0.873671 10 C s 228 0.711467 8 F dxy 347 0.666965 12 F dyz 188 0.600761 7 C s Vector 430 Occ=0.000000D+00 E= 9.514494D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.752678 7 C s 275 -1.252583 10 C s 115 1.107446 4 C dyz 113 -0.840974 4 C dxz 39 -0.749341 2 C s 57 0.691110 2 C dyz 199 0.674267 7 C dxy 271 0.660805 10 C s 200 -0.643143 7 C dxz 55 -0.588858 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550049D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.026357 4 C s 39 -1.955866 2 C s 188 1.924769 7 C s 184 -1.900583 7 C s 101 -1.183067 4 C s 358 -0.989881 13 C s 271 0.926349 10 C s 116 -0.871407 4 C dzz 58 0.773087 2 C dzz 165 -0.768346 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580589D+00 MO Center= 4.5D-01, 4.4D-01, -5.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.870616 10 C s 271 -1.178936 10 C s 101 -1.122036 4 C s 358 1.113750 13 C s 97 0.942991 4 C s 188 -0.870451 7 C s 286 -0.857973 10 C dxy 338 0.840510 12 F dxy 184 0.781630 7 C s 39 -0.744585 2 C s Vector 433 Occ=0.000000D+00 E= 9.603850D+00 MO Center= 3.4D-02, 2.3D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.541515 4 C s 39 -1.127602 2 C s 338 -0.810783 12 F dxy 225 -0.774179 8 F dyz 286 0.772342 10 C dxy 271 -0.752769 10 C s 202 0.709106 7 C dyz 112 -0.629297 4 C dxy 344 0.625840 12 F dxy 267 0.610729 10 C s Vector 434 Occ=0.000000D+00 E= 9.608030D+00 MO Center= -4.7D-01, -2.6D-01, -7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.220566 4 C s 200 0.993501 7 C dxz 112 -0.921986 4 C dxy 113 0.820461 4 C dxz 93 -0.784463 4 C s 202 -0.711759 7 C dyz 289 -0.685894 10 C dyz 225 0.674346 8 F dyz 39 -0.661901 2 C s 101 -0.553747 4 C s Vector 435 Occ=0.000000D+00 E= 9.657239D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.343389 13 C s 373 -1.296977 13 C dxy 396 0.937129 14 F dxy 416 0.916126 15 F s 372 -0.871426 13 C dxx 402 -0.751334 14 F dxy 290 0.722858 10 C dzz 287 0.676726 10 C dxz 426 -0.626708 15 F dxz 419 -0.587996 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674416D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.214657 13 C dyz 455 1.016896 16 F dxz 289 0.861079 10 C dyz 399 -0.854294 14 F dyz 461 -0.854086 16 F dxz 445 0.823314 16 F s 387 -0.804675 14 F s 184 0.773253 7 C s 287 -0.725155 10 C dxz 405 0.713224 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737205D+00 MO Center= -5.5D-02, -5.9D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.651870 13 C s 184 2.755610 7 C s 271 -2.375509 10 C s 275 2.250442 10 C s 97 -1.630076 4 C s 39 1.524317 2 C s 362 -1.513654 13 C s 375 -1.336162 13 C dyy 101 -1.311560 4 C s 445 1.254131 16 F s Vector 438 Occ=0.000000D+00 E= 9.756726D+00 MO Center= -5.8D-01, 2.8D-01, 8.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.736584 13 C s 39 -2.957766 2 C s 275 2.052304 10 C s 97 1.526358 4 C s 271 -1.457577 10 C s 362 -1.343643 13 C s 375 -1.322364 13 C dyy 68 -1.279401 3 F s 372 -1.253529 13 C dxx 387 1.123359 14 F s Vector 439 Occ=0.000000D+00 E= 9.775671D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.062839 1 F s 101 1.664196 4 C s 68 -1.638393 3 F s 42 -1.624471 2 C pz 100 -1.253164 4 C pz 38 -1.146834 2 C pz 188 1.126042 7 C s 22 -1.116446 1 F dyz 43 -1.116514 2 C s 57 -1.113315 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.798547D+00 MO Center= 2.5D-01, -1.8D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -1.967477 11 F s 275 1.800109 10 C s 362 -1.674714 13 C s 188 1.637153 7 C s 155 -1.557569 6 F s 126 1.362487 5 F s 329 1.274887 12 F s 273 -1.205402 10 C py 43 -1.190383 2 C s 100 -1.189850 4 C pz Vector 441 Occ=0.000000D+00 E= 9.805015D+00 MO Center= 5.2D-01, 3.0D-01, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.729341 12 F s 273 -1.874332 10 C py 126 -1.587044 5 F s 242 1.435673 9 F s 331 -1.425494 12 F py 100 1.329238 4 C pz 213 -1.293860 8 F s 186 -1.259545 7 C py 333 1.239006 12 F s 416 1.208777 15 F s Vector 442 Occ=0.000000D+00 E= 9.819086D+00 MO Center= 8.3D-02, -6.2D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.548501 10 C s 126 2.073575 5 F s 300 1.745435 11 F s 416 1.473372 15 F s 272 -1.253293 10 C px 100 -1.234680 4 C pz 285 -1.162832 10 C dxx 184 -1.092652 7 C s 101 -1.072368 4 C s 288 -1.044793 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835543D+00 MO Center= 2.3D-01, -9.6D-01, -8.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.917865 8 F s 186 2.344555 7 C py 271 -1.840125 10 C s 39 -1.828492 2 C s 97 1.655042 4 C s 242 -1.642193 9 F s 215 1.508671 8 F py 155 1.311446 6 F s 201 -1.209194 7 C dyy 101 -1.162029 4 C s Vector 444 Occ=0.000000D+00 E= 9.850037D+00 MO Center= -1.3D-01, -4.3D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.888752 4 C s 155 1.902998 6 F s 387 1.722833 14 F s 360 1.556989 13 C py 116 -1.104364 4 C dzz 68 1.085044 3 F s 445 -1.083869 16 F s 271 -1.070434 10 C s 300 -1.054516 11 F s 389 0.969360 14 F py Vector 445 Occ=0.000000D+00 E= 9.857523D+00 MO Center= 7.0D-01, -1.9D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.392753 7 C s 242 2.646295 9 F s 358 -2.129303 13 C s 416 -1.958753 15 F s 359 1.701959 13 C px 187 1.691179 7 C pz 203 -1.356115 7 C dzz 101 -1.298798 4 C s 449 1.291038 16 F s 43 1.274754 2 C s Vector 446 Occ=0.000000D+00 E= 9.868368D+00 MO Center= 4.3D-01, -4.0D-01, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.135660 7 C s 213 -1.708048 8 F s 184 -1.698612 7 C s 445 1.663445 16 F s 271 1.559516 10 C s 242 -1.270620 9 F s 300 1.227422 11 F s 362 -1.058556 13 C s 39 0.990938 2 C s 186 -0.983964 7 C py Vector 447 Occ=0.000000D+00 E= 9.877985D+00 MO Center= 7.1D-01, -2.4D-01, 5.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.485507 10 C s 97 -2.198974 4 C s 275 -2.190252 10 C s 300 1.894100 11 F s 387 1.824790 14 F s 329 1.467890 12 F s 155 -1.344657 6 F s 285 -1.325630 10 C dxx 272 -1.290380 10 C px 358 -1.246147 13 C s Vector 448 Occ=0.000000D+00 E= 2.298608D+01 MO Center= -8.3D-01, 1.1D+00, -4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.494961 10 C s 64 5.436005 3 F s 101 -4.751960 4 C s 6 -4.186097 1 F s 188 4.186296 7 C s 68 3.779817 3 F s 10 -3.014315 1 F s 383 2.851474 14 F s 362 2.640405 13 C s 43 2.423958 2 C s Vector 449 Occ=0.000000D+00 E= 2.302392D+01 MO Center= 1.2D+00, 4.1D-02, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.831689 15 F s 416 5.083858 15 F s 441 -3.790946 16 F s 424 -2.760528 15 F dxx 445 -2.771442 16 F s 427 -2.746710 15 F dyy 429 -2.757562 15 F dzz 275 -2.578033 10 C s 296 2.371926 11 F s 433 -2.337019 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305861D+01 MO Center= 1.7D-01, -3.9D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.569104 14 F s 101 -4.968357 4 C s 387 4.189320 14 F s 441 -3.338197 16 F s 64 -2.650364 3 F s 6 2.548027 1 F s 412 -2.544176 15 F s 445 -2.425479 16 F s 395 -2.251799 14 F dxx 398 -2.256831 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316959D+01 MO Center= -1.8D-01, -2.7D-01, -9.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.418956 6 F s 296 4.299750 11 F s 155 4.208784 6 F s 188 -3.425529 7 C s 300 3.340621 11 F s 64 -2.947901 3 F s 101 2.870147 4 C s 122 -2.275465 5 F s 163 -2.199487 6 F dxx 168 -2.204080 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324007D+01 MO Center= 6.1D-03, 2.2D-02, -9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.911016 9 F s 242 4.379514 9 F s 209 -3.703844 8 F s 6 3.629875 1 F s 213 -3.338032 8 F s 43 2.703393 2 C s 10 2.678962 1 F s 64 2.334359 3 F s 250 -2.032170 9 F dxx 253 -2.029628 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327135D+01 MO Center= 3.2D-01, 2.5D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.555013 11 F s 300 4.005732 11 F s 64 3.296014 3 F s 325 -3.156883 12 F s 329 -2.789543 12 F s 43 2.672959 2 C s 151 -2.659296 6 F s 68 2.635321 3 F s 122 2.609810 5 F s 126 2.476336 5 F s Vector 454 Occ=0.000000D+00 E= 2.330440D+01 MO Center= -1.6D-01, -1.8D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.841759 1 F s 209 3.584954 8 F s 383 3.589025 14 F s 275 -3.541926 10 C s 10 3.284617 1 F s 213 3.252354 8 F s 441 3.157490 16 F s 387 2.937070 14 F s 362 2.701554 13 C s 445 2.551564 16 F s Vector 455 Occ=0.000000D+00 E= 2.337601D+01 MO Center= -6.5D-03, -7.9D-02, 6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.896046 16 F s 445 4.078668 16 F s 238 3.225433 9 F s 383 3.196764 14 F s 6 -3.003698 1 F s 242 2.991687 9 F s 362 2.714934 13 C s 387 2.685483 14 F s 10 -2.387203 1 F s 209 -2.306437 8 F s Vector 456 Occ=0.000000D+00 E= 2.348532D+01 MO Center= -1.5D-02, -5.9D-01, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.643096 7 C s 101 -10.527776 4 C s 275 -7.773921 10 C s 209 4.117231 8 F s 122 -3.978499 5 F s 238 3.801809 9 F s 126 -3.476149 5 F s 213 3.419417 8 F s 242 3.106339 9 F s 325 -2.823681 12 F s Vector 457 Occ=0.000000D+00 E= 2.351825D+01 MO Center= -2.7D-01, -1.6D-01, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.131546 10 C s 101 10.780392 4 C s 43 -6.521080 2 C s 122 5.008491 5 F s 126 4.740239 5 F s 362 4.244545 13 C s 325 -3.939968 12 F s 329 -3.669051 12 F s 188 3.424258 7 C s 151 3.092165 6 F s Vector 458 Occ=0.000000D+00 E= 2.355130D+01 MO Center= 6.3D-01, 1.0D-01, -2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.172360 7 C s 275 6.767252 10 C s 362 -6.279997 13 C s 325 4.784903 12 F s 329 4.597826 12 F s 184 -3.964866 7 C s 209 3.692516 8 F s 213 3.686370 8 F s 242 3.385842 9 F s 238 3.362979 9 F s Vector 459 Occ=0.000000D+00 E= 3.558566D+01 MO Center= -8.2D-01, 3.3D-01, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.709931 2 C s 97 6.825598 4 C s 184 6.115306 7 C s 35 3.348812 2 C s 271 3.300487 10 C s 358 3.284545 13 C s 31 -3.024532 2 C s 56 -2.276195 2 C dyy 93 2.287251 4 C s 53 -2.247689 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579122D+01 MO Center= 1.1D-01, 2.6D-01, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.041419 10 C s 39 -7.916618 2 C s 358 6.240792 13 C s 184 3.844102 7 C s 263 -2.853067 10 C s 267 2.666238 10 C s 290 -2.586170 10 C dzz 31 2.533172 2 C s 97 -2.509194 4 C s 354 2.478727 13 C s Vector 461 Occ=0.000000D+00 E= 3.601052D+01 MO Center= -2.6D-01, -7.8D-02, 2.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.319202 13 C s 97 -8.828007 4 C s 39 8.165144 2 C s 184 -3.782689 7 C s 350 -3.075683 13 C s 375 -2.897044 13 C dyy 377 -2.898605 13 C dzz 372 -2.867937 13 C dxx 89 2.526596 4 C s 111 2.438527 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635638D+01 MO Center= -3.2D-01, -1.8D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.713840 4 C s 358 8.228189 13 C s 184 -6.795340 7 C s 39 -5.491449 2 C s 271 -5.274186 10 C s 89 -3.158288 4 C s 116 -3.018279 4 C dzz 114 -2.948296 4 C dyy 111 -2.911054 4 C dxx 93 2.413914 4 C s Vector 463 Occ=0.000000D+00 E= 3.638689D+01 MO Center= 6.0D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.324400 7 C s 271 -11.950021 10 C s 358 4.733087 13 C s 39 -3.298434 2 C s 176 -3.240865 7 C s 97 -3.200559 4 C s 201 -3.147763 7 C dyy 198 -3.119821 7 C dxx 203 -3.079735 7 C dzz 263 3.062262 10 C s Vector 464 Occ=0.000000D+00 E= 8.517687D+01 MO Center= -8.2D-01, 1.2D+00, -6.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.965167 10 C s 101 4.224897 4 C s 188 -3.584970 7 C s 64 -3.533531 3 F s 68 -3.433936 3 F s 60 2.869148 3 F s 6 2.676099 1 F s 10 2.668183 1 F s 362 -2.529769 13 C s 43 -2.206226 2 C s Vector 465 Occ=0.000000D+00 E= 8.529352D+01 MO Center= 1.0D+00, 6.0D-02, 2.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.077980 15 F s 412 3.893454 15 F s 275 -3.179871 10 C s 408 -3.184476 15 F s 445 -2.669020 16 F s 441 -2.588010 16 F s 437 2.123125 16 F s 407 2.084320 15 F s 188 2.073689 7 C s 300 1.735801 11 F s Vector 466 Occ=0.000000D+00 E= 8.542186D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.090991 4 C s 387 -3.758231 14 F s 383 -3.555976 14 F s 379 2.912735 14 F s 43 -2.143481 2 C s 416 2.093370 15 F s 445 2.009954 16 F s 412 1.987763 15 F s 441 1.982764 16 F s 378 -1.903778 14 F s Vector 467 Occ=0.000000D+00 E= 8.579218D+01 MO Center= -2.2D-01, -2.5D-01, -1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.730015 6 F s 151 3.394736 6 F s 300 2.903696 11 F s 147 -2.778124 6 F s 296 2.645276 11 F s 188 -2.499911 7 C s 292 -2.165058 11 F s 101 1.954978 4 C s 68 -1.814042 3 F s 146 1.808382 6 F s Vector 468 Occ=0.000000D+00 E= 8.610260D+01 MO Center= -2.7D-01, 4.0D-01, -8.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.477568 9 F s 43 3.275396 2 C s 10 2.822991 1 F s 238 2.715870 9 F s 6 2.653475 1 F s 68 2.371465 3 F s 213 -2.272081 8 F s 234 -2.278859 9 F s 2 -2.139141 1 F s 64 2.090074 3 F s Vector 469 Occ=0.000000D+00 E= 8.620325D+01 MO Center= 4.5D-01, 3.1D-02, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.562134 11 F s 296 2.835944 11 F s 329 -2.565629 12 F s 43 2.448101 2 C s 292 -2.361780 11 F s 155 -2.237067 6 F s 126 2.119963 5 F s 325 -2.017962 12 F s 68 1.965756 3 F s 213 1.913854 8 F s Vector 470 Occ=0.000000D+00 E= 8.636814D+01 MO Center= -8.2D-02, -2.4D-01, 2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.927785 10 C s 213 -3.335269 8 F s 10 -3.059940 1 F s 362 -2.622939 13 C s 209 -2.572280 8 F s 6 -2.528950 1 F s 188 -2.266833 7 C s 387 -2.249906 14 F s 205 2.151482 8 F s 2 2.088931 1 F s Vector 471 Occ=0.000000D+00 E= 8.655104D+01 MO Center= 1.7D-01, -2.1D-01, 9.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 4.033801 16 F s 441 3.435369 16 F s 362 2.997806 13 C s 242 2.956040 9 F s 437 -2.803073 16 F s 387 2.493778 14 F s 238 2.283228 9 F s 188 2.147614 7 C s 383 2.139642 14 F s 234 -1.905254 9 F s Vector 472 Occ=0.000000D+00 E= 8.691985D+01 MO Center= -1.0D-02, -5.8D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.274601 7 C s 101 -10.128337 4 C s 275 -7.684297 10 C s 126 -3.104578 5 F s 213 3.007888 8 F s 242 2.644115 9 F s 209 2.619536 8 F s 122 -2.519090 5 F s 238 2.357233 9 F s 329 -2.179263 12 F s Vector 473 Occ=0.000000D+00 E= 8.706631D+01 MO Center= -1.6D-01, -6.9D-02, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.355801 10 C s 101 10.723352 4 C s 43 -6.006438 2 C s 362 4.484803 13 C s 126 4.190928 5 F s 329 -3.679677 12 F s 122 3.121878 5 F s 325 -2.791210 12 F s 118 -2.601727 5 F s 97 -2.573962 4 C s Vector 474 Occ=0.000000D+00 E= 8.721680D+01 MO Center= 5.1D-01, -4.1D-02, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.677065 7 C s 362 -5.590922 13 C s 275 5.344642 10 C s 329 3.960668 12 F s 184 -3.900240 7 C s 213 3.514920 8 F s 242 3.344462 9 F s 43 -3.031373 2 C s 325 2.840039 12 F s 333 -2.506555 12 F s center of mass -------------- x = 0.03749179 y = -0.00355772 z = 0.03255462 moments of inertia (a.u.) ------------------ 3447.676962059545 320.338853496300 -778.589954748732 320.338853496300 3949.715729856151 223.961091309285 -778.589954748732 223.961091309285 2946.883384456550 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.682542 -1.159842 -1.159842 1.637142 1 0 1 0 0.111915 -0.323024 -0.323024 0.757963 1 0 0 1 -0.075522 -1.304660 -1.304660 2.533798 2 2 0 0 -60.274285 -449.530983 -449.530983 838.787682 2 1 1 0 -1.527485 79.254780 79.254780 -160.037045 2 1 0 1 1.943290 -189.378735 -189.378735 380.700759 2 0 2 0 -65.700194 -324.635049 -324.635049 583.569905 2 0 1 1 -0.608728 54.790231 54.790231 -110.189191 2 0 0 2 -65.192538 -564.802030 -564.802030 1064.411523 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.992846 3.434860 0.275168 -0.000027 -0.000078 -0.000070 2 C -3.269550 2.245476 -1.967736 0.000172 0.000199 0.000129 3 F -2.045013 3.578764 -3.769834 -0.000061 0.000061 -0.000109 4 C -2.224453 -0.475033 -1.827819 0.000002 -0.000001 0.000133 5 F -3.425730 -1.674095 0.085465 -0.000092 -0.000101 -0.000032 6 F -2.905999 -1.610915 -4.022505 -0.000024 -0.000068 0.000033 7 C 0.677966 -0.941191 -1.557535 0.000010 -0.000021 0.000140 8 F 1.003708 -3.472757 -1.564854 0.000125 -0.000084 -0.000097 9 F 1.808849 0.023393 -3.629665 -0.000011 0.000136 -0.000080 10 C 2.174162 0.141275 0.754501 -0.000250 -0.000065 -0.000236 11 F 4.582798 -0.641299 0.443953 0.000034 0.000007 0.000025 12 F 2.126717 2.683702 0.646130 0.000179 -0.000026 -0.000016 13 C 1.366402 -0.667920 3.469293 0.000072 0.000291 0.000257 14 F 1.237533 -3.179028 3.656864 -0.000025 -0.000118 0.000037 15 F 3.094313 0.180940 5.099579 -0.000065 -0.000060 -0.000018 16 F -0.866132 0.321286 4.084956 -0.000014 -0.000045 -0.000066 17 H -5.273792 2.138633 -2.437741 -0.000024 -0.000025 -0.000030 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.39 | ---------------------------------------- | WALL | 0.01 | 4.45 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -1289.81926095 -2.0D-06 0.00018 0.00005 0.00292 0.00949 348.8 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35140 -0.00010 2 Stretch 2 3 1.35170 0.00008 3 Stretch 2 4 1.54398 0.00013 4 Stretch 2 17 1.09084 0.00003 5 Stretch 4 5 1.35344 0.00007 6 Stretch 4 6 1.35653 0.00001 7 Stretch 4 7 1.56214 0.00005 8 Stretch 7 8 1.35070 0.00010 9 Stretch 7 9 1.34946 0.00011 10 Stretch 7 10 1.56585 -0.00006 11 Stretch 10 11 1.35022 0.00003 12 Stretch 10 12 1.34685 -0.00003 13 Stretch 10 13 1.55882 0.00018 14 Stretch 13 14 1.33427 0.00012 15 Stretch 13 15 1.33496 -0.00008 16 Stretch 13 16 1.33262 -0.00002 17 Bend 1 2 3 108.94000 0.00001 18 Bend 1 2 4 110.69114 -0.00002 19 Bend 1 2 17 109.25272 0.00001 20 Bend 2 4 5 107.74426 0.00002 21 Bend 2 4 6 106.07340 0.00002 22 Bend 2 4 7 120.25200 -0.00004 23 Bend 3 2 4 110.41442 0.00007 24 Bend 3 2 17 109.40845 -0.00003 25 Bend 4 2 17 108.11160 -0.00004 26 Bend 4 7 8 106.36962 0.00003 27 Bend 4 7 9 107.57094 0.00000 28 Bend 4 7 10 120.72483 -0.00005 29 Bend 5 4 6 107.92925 -0.00004 30 Bend 5 4 7 108.61869 0.00003 31 Bend 6 4 7 105.65343 0.00001 32 Bend 7 10 11 105.66551 -0.00000 33 Bend 7 10 12 108.82798 0.00002 34 Bend 7 10 13 118.74741 0.00003 35 Bend 8 7 9 108.43526 -0.00001 36 Bend 8 7 10 107.48984 0.00002 37 Bend 9 7 10 105.80082 0.00001 38 Bend 10 13 14 110.86417 0.00002 39 Bend 10 13 15 108.38041 0.00005 40 Bend 10 13 16 111.13108 -0.00005 41 Bend 11 10 12 108.58971 -0.00003 42 Bend 11 10 13 106.66469 0.00001 43 Bend 12 10 13 107.97083 -0.00003 44 Bend 14 13 15 108.78672 -0.00003 45 Bend 14 13 16 109.12972 -0.00001 46 Bend 15 13 16 108.48483 0.00001 47 Torsion 1 2 4 5 56.21567 0.00000 48 Torsion 1 2 4 6 171.59242 -0.00002 49 Torsion 1 2 4 7 -68.86240 -0.00002 50 Torsion 2 4 7 8 -178.15866 0.00001 51 Torsion 2 4 7 9 -62.13518 0.00002 52 Torsion 2 4 7 10 59.22818 -0.00000 53 Torsion 3 2 4 5 176.93139 0.00004 54 Torsion 3 2 4 6 -67.69186 0.00002 55 Torsion 3 2 4 7 51.85332 0.00002 56 Torsion 4 7 10 11 178.62690 -0.00001 57 Torsion 4 7 10 12 -64.92245 -0.00003 58 Torsion 4 7 10 13 59.05344 -0.00003 59 Torsion 5 4 2 17 -63.41307 0.00002 60 Torsion 5 4 7 8 57.17538 -0.00001 61 Torsion 5 4 7 9 173.19886 -0.00001 62 Torsion 5 4 7 10 -65.43778 -0.00003 63 Torsion 6 4 2 17 51.96368 -0.00000 64 Torsion 6 4 7 8 -58.40382 0.00002 65 Torsion 6 4 7 9 57.61966 0.00002 66 Torsion 6 4 7 10 178.98302 0.00000 67 Torsion 7 4 2 17 171.50886 -0.00000 68 Torsion 7 10 13 14 52.09325 -0.00001 69 Torsion 7 10 13 15 171.42195 0.00000 70 Torsion 7 10 13 16 -69.46039 0.00002 71 Torsion 8 7 10 11 56.55223 -0.00003 72 Torsion 8 7 10 12 173.00287 -0.00006 73 Torsion 8 7 10 13 -63.02124 -0.00005 74 Torsion 9 7 10 11 -59.15365 -0.00003 75 Torsion 9 7 10 12 57.29699 -0.00006 76 Torsion 9 7 10 13 -178.72711 -0.00005 77 Torsion 11 10 13 14 -66.96442 -0.00003 78 Torsion 11 10 13 15 52.36428 -0.00002 79 Torsion 11 10 13 16 171.48194 0.00000 80 Torsion 12 10 13 14 176.48892 0.00001 81 Torsion 12 10 13 15 -64.18238 0.00002 82 Torsion 12 10 13 16 54.93528 0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 349.1 Time prior to 1st pass: 349.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8191657459 -2.78D+03 1.58D-04 5.90D-04 350.9 d= 0,ls=0.0,diis 2 -1289.8192632395 -9.75D-05 9.10D-06 7.12D-06 352.8 d= 0,ls=0.0,diis 3 -1289.8192638600 -6.21D-07 2.96D-06 3.88D-06 354.6 Total DFT energy = -1289.819263860021 One electron energy = -4755.560707033492 Coulomb energy = 2119.282480307815 Exchange-Corr. energy = -142.667596133504 Nuclear repulsion energy = 1489.126558999160 Numeric. integr. density = 130.000008740066 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475961D+01 MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027506 14 F s Vector 2 Occ=2.000000D+00 E=-2.475947D+01 MO Center= -4.6D-01, 1.6D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028096 16 F s Vector 3 Occ=2.000000D+00 E=-2.475775D+01 MO Center= 1.6D+00, 1.0D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466895 15 F s 416 0.026385 15 F s 275 -0.026161 10 C s Vector 4 Occ=2.000000D+00 E=-2.475707D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466691 12 F s 275 0.056513 10 C s 329 0.031932 12 F s 362 -0.028491 13 C s Vector 5 Occ=2.000000D+00 E=-2.475608D+01 MO Center= -1.8D+00, -8.9D-01, 4.2D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057891 4 C s 126 0.031647 5 F s 43 -0.028794 2 C s Vector 6 Occ=2.000000D+00 E=-2.475403D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548741 11 F s 292 0.466779 11 F s 275 0.042403 10 C s 300 0.029769 11 F s Vector 7 Occ=2.000000D+00 E=-2.475315D+01 MO Center= 5.3D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466714 8 F s 188 0.052642 7 C s 213 0.031703 8 F s Vector 8 Occ=2.000000D+00 E=-2.475276D+01 MO Center= 9.6D-01, 5.3D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051913 7 C s 242 0.031619 9 F s Vector 9 Occ=2.000000D+00 E=-2.475266D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045375 4 C s 155 0.029536 6 F s Vector 10 Occ=2.000000D+00 E=-2.474137D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027113 1 F s Vector 11 Occ=2.000000D+00 E=-2.474105D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466888 3 F s 68 0.026141 3 F s Vector 12 Occ=2.000000D+00 E=-1.047929D+01 MO Center= 7.3D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100065 13 C s 377 -0.026057 13 C dzz 375 -0.025312 13 C dyy 372 -0.025065 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042388D+01 MO Center= 1.1D+00, 5.8D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556681 10 C s 263 0.445983 10 C s 271 0.100700 10 C s 175 0.099345 7 C s 176 0.079678 7 C s 290 -0.027122 10 C dzz 285 -0.025711 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042337D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556658 7 C s 176 0.445909 7 C s 184 0.100215 7 C s 262 -0.099412 10 C s 263 -0.079539 10 C s 198 -0.026463 7 C dxx 203 -0.025908 7 C dzz 201 -0.025340 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041640D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452983 4 C s 97 0.105888 4 C s 111 -0.027056 4 C dxx 114 -0.026865 4 C dyy 116 -0.026246 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039495D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453141 2 C s 39 0.091764 2 C s Vector 17 Occ=2.000000D+00 E=-1.368322D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280106 16 F s 383 0.275528 14 F s 412 0.275381 15 F s 445 0.216680 16 F s 387 0.213767 14 F s 354 0.210332 13 C s 416 0.207771 15 F s 325 0.098145 12 F s 296 0.097433 11 F s 437 -0.094521 16 F s Vector 18 Occ=2.000000D+00 E=-1.341362D+00 MO Center= 1.2D-01, -4.9D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241783 9 F s 209 0.239670 8 F s 213 0.199327 8 F s 242 0.200294 9 F s 151 0.195396 6 F s 122 0.188684 5 F s 155 0.161571 6 F s 126 0.156309 5 F s 180 0.151152 7 C s 296 0.150098 11 F s Vector 19 Occ=2.000000D+00 E=-1.326560D+00 MO Center= 6.7D-02, 3.8D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263606 12 F s 296 -0.255153 11 F s 122 0.249567 5 F s 151 0.226442 6 F s 329 -0.206145 12 F s 300 -0.200734 11 F s 126 0.197182 5 F s 155 0.181103 6 F s 101 0.142211 4 C s 267 -0.127862 10 C s Vector 20 Occ=2.000000D+00 E=-1.312546D+00 MO Center= 1.4D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263985 8 F s 238 0.236397 9 F s 325 -0.217174 12 F s 6 -0.204744 1 F s 213 0.195533 8 F s 64 -0.186228 3 F s 242 0.181017 9 F s 329 -0.159026 12 F s 10 -0.155565 1 F s 296 -0.149392 11 F s Vector 21 Occ=2.000000D+00 E=-1.304722D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.306132 3 F s 6 0.300196 1 F s 68 0.226208 3 F s 10 0.222507 1 F s 122 -0.210345 5 F s 151 -0.171543 6 F s 126 -0.153870 5 F s 238 0.138386 9 F s 35 0.123827 2 C s 155 -0.122288 6 F s Vector 22 Occ=2.000000D+00 E=-1.278838D+00 MO Center= 4.1D-01, -4.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.396778 16 F s 383 -0.336063 14 F s 445 0.278144 16 F s 387 -0.230932 14 F s 296 -0.177451 11 F s 325 0.151979 12 F s 437 -0.131295 16 F s 300 -0.124880 11 F s 379 0.110980 14 F s 329 0.105603 12 F s Vector 23 Occ=2.000000D+00 E=-1.274266D+00 MO Center= 1.1D+00, -3.3D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470686 15 F s 416 0.328753 15 F s 383 -0.283855 14 F s 387 -0.203310 14 F s 441 -0.163219 16 F s 408 -0.155337 15 F s 445 -0.115493 16 F s 275 -0.106856 10 C s 407 -0.100953 15 F s 379 0.093968 14 F s Vector 24 Occ=2.000000D+00 E=-1.268479D+00 MO Center= -1.6D-01, -6.0D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277391 6 F s 209 -0.260141 8 F s 238 0.235138 9 F s 122 -0.228349 5 F s 155 0.207883 6 F s 213 -0.193495 8 F s 242 0.178391 9 F s 126 -0.167885 5 F s 296 -0.156582 11 F s 325 0.139743 12 F s Vector 25 Occ=2.000000D+00 E=-1.264688D+00 MO Center= 4.9D-01, 9.3D-03, 9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.324234 11 F s 325 -0.282287 12 F s 300 0.232328 11 F s 151 0.228507 6 F s 122 -0.204396 5 F s 329 -0.204548 12 F s 441 0.182872 16 F s 155 0.156223 6 F s 126 -0.146099 5 F s 445 0.130352 16 F s Vector 26 Occ=2.000000D+00 E=-1.261070D+00 MO Center= 2.9D-01, -5.6D-01, -9.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.324205 9 F s 209 0.318085 8 F s 242 -0.236676 9 F s 213 0.233482 8 F s 122 -0.205598 5 F s 151 0.188321 6 F s 325 0.177483 12 F s 296 -0.155738 11 F s 126 -0.152884 5 F s 155 0.139472 6 F s Vector 27 Occ=2.000000D+00 E=-1.249229D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399759 3 F s 6 0.393862 1 F s 68 -0.276516 3 F s 10 0.274873 1 F s 151 0.134819 6 F s 60 0.131663 3 F s 2 -0.129889 1 F s 122 -0.129024 5 F s 155 0.099086 6 F s 126 -0.097644 5 F s Vector 28 Occ=2.000000D+00 E=-8.604992D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288622 7 C s 267 0.266451 10 C s 93 0.242686 4 C s 275 -0.194704 10 C s 101 -0.153105 4 C s 43 0.148999 2 C s 362 0.147968 13 C s 354 0.136262 13 C s 209 -0.121495 8 F s 35 0.120170 2 C s Vector 29 Occ=2.000000D+00 E=-8.215845D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275396 4 C s 267 -0.253617 10 C s 35 0.241099 2 C s 354 -0.218502 13 C s 101 -0.183452 4 C s 275 0.175594 10 C s 151 -0.119867 6 F s 296 0.108126 11 F s 122 -0.105222 5 F s 155 -0.102658 6 F s Vector 30 Occ=2.000000D+00 E=-7.756734D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.322397 7 C s 180 0.294138 7 C s 35 -0.254002 2 C s 354 -0.249041 13 C s 362 0.200758 13 C s 238 -0.114663 9 F s 209 -0.113129 8 F s 270 -0.111840 10 C pz 213 -0.104508 8 F s 412 0.104083 15 F s Vector 31 Occ=2.000000D+00 E=-7.338086D-01 MO Center= 4.1D-02, -3.1D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.463026 10 C s 101 -0.346566 4 C s 362 -0.314654 13 C s 354 0.241564 13 C s 43 0.219750 2 C s 267 -0.200795 10 C s 35 -0.199590 2 C s 93 0.183019 4 C s 181 -0.123909 7 C px 412 -0.099042 15 F s Vector 32 Occ=2.000000D+00 E=-6.961941D-01 MO Center= 1.6D-01, -1.7D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.452033 7 C s 101 0.416063 4 C s 275 0.345716 10 C s 93 -0.170347 4 C s 180 0.168006 7 C s 362 -0.155180 13 C s 43 -0.149667 2 C s 354 0.141439 13 C s 267 -0.137724 10 C s 35 0.127523 2 C s Vector 33 Occ=2.000000D+00 E=-6.636011D-01 MO Center= -6.3D-04, -9.5D-02, 4.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.282582 4 C s 188 -0.254923 7 C s 275 0.199961 10 C s 43 -0.188284 2 C s 270 0.132215 10 C pz 357 -0.117627 13 C pz 94 0.111908 4 C px 35 0.109911 2 C s 125 0.108629 5 F pz 93 -0.107307 4 C s Vector 34 Occ=2.000000D+00 E=-6.539458D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.200041 7 C s 362 -0.194935 13 C s 275 0.150643 10 C s 413 0.134060 15 F px 415 0.116494 15 F pz 268 -0.113179 10 C px 412 0.112359 15 F s 357 -0.111618 13 C pz 327 0.107636 12 F py 416 0.106762 15 F s Vector 35 Occ=2.000000D+00 E=-6.515065D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.333036 7 C s 275 -0.276812 10 C s 442 0.188117 16 F px 327 -0.141855 12 F py 446 0.141265 16 F px 385 -0.136736 14 F py 356 0.133016 13 C py 438 0.130868 16 F px 355 -0.124403 13 C px 445 -0.123604 16 F s Vector 36 Occ=2.000000D+00 E=-6.407124D-01 MO Center= -3.1D-01, -4.2D-01, -2.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401658 4 C s 43 -0.280297 2 C s 211 -0.162504 8 F py 125 0.132655 5 F pz 215 -0.128794 8 F py 97 0.127217 4 C s 385 0.125043 14 F py 442 -0.120888 16 F px 182 0.115577 7 C py 207 -0.112883 8 F py Vector 37 Occ=2.000000D+00 E=-6.340345D-01 MO Center= -1.3D-01, 1.6D-01, -1.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.338378 7 C s 275 -0.328165 10 C s 9 -0.129411 1 F pz 37 0.129957 2 C py 184 0.129555 7 C s 95 -0.117809 4 C py 39 -0.116438 2 C s 385 0.116096 14 F py 13 -0.104921 1 F pz 356 -0.098174 13 C py Vector 38 Occ=2.000000D+00 E=-6.309458D-01 MO Center= -3.9D-01, -1.9D-01, 7.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.180602 4 C s 96 -0.153161 4 C pz 154 0.117644 6 F pz 153 0.115374 6 F py 413 0.114936 15 F px 123 -0.108855 5 F px 355 -0.104952 13 C px 415 0.103047 15 F pz 92 -0.101559 4 C pz 416 0.101028 15 F s Vector 39 Occ=2.000000D+00 E=-6.131951D-01 MO Center= -2.8D-01, 3.4D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221661 10 C s 67 0.126455 3 F pz 124 -0.110205 5 F py 183 0.110396 7 C pz 327 0.109398 12 F py 154 0.107258 6 F pz 38 -0.104716 2 C pz 362 -0.103051 13 C s 68 -0.101160 3 F s 43 -0.097808 2 C s Vector 40 Occ=2.000000D+00 E=-6.088126D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225894 11 F px 301 0.166185 11 F px 293 0.155770 11 F px 268 -0.154600 10 C px 327 -0.135494 12 F py 101 -0.134308 4 C s 300 0.125501 11 F s 275 0.115905 10 C s 43 0.110461 2 C s 264 -0.102395 10 C px Vector 41 Occ=2.000000D+00 E=-6.013182D-01 MO Center= -6.7D-02, -1.1D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.229453 4 C s 241 -0.183976 9 F pz 211 0.183028 8 F py 188 -0.145764 7 C s 9 0.137201 1 F pz 245 -0.134972 9 F pz 275 -0.132748 10 C s 182 -0.131025 7 C py 215 0.130751 8 F py 237 -0.126982 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893581D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.192983 2 C px 67 0.169277 3 F pz 7 0.153313 1 F px 43 -0.149792 2 C s 71 0.134696 3 F pz 32 0.130448 2 C px 11 0.129714 1 F px 39 -0.129062 2 C s 211 0.125085 8 F py 188 -0.120349 7 C s Vector 43 Occ=2.000000D+00 E=-5.872311D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.197729 7 C s 9 -0.176321 1 F pz 38 0.163971 2 C pz 65 0.141453 3 F px 154 0.142126 6 F pz 275 -0.140109 10 C s 8 -0.131808 1 F py 13 -0.132072 1 F pz 96 -0.127697 4 C pz 5 -0.121262 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288093D-01 MO Center= 1.2D+00, -9.0D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.341283 10 C s 188 -0.260350 7 C s 101 0.200579 4 C s 326 0.194918 12 F px 362 -0.180781 13 C s 330 0.171434 12 F px 415 -0.163112 15 F pz 298 0.159904 11 F py 302 0.137736 11 F py 322 0.136712 12 F px Vector 45 Occ=2.000000D+00 E=-5.221565D-01 MO Center= 2.8D-03, -4.1D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.206427 4 C s 444 0.169869 16 F pz 299 0.160189 11 F pz 43 -0.154590 2 C s 152 -0.155079 6 F px 448 0.153537 16 F pz 239 -0.142737 9 F px 123 -0.140856 5 F px 303 0.139397 11 F pz 127 -0.129282 5 F px Vector 46 Occ=2.000000D+00 E=-5.152734D-01 MO Center= 9.2D-02, -3.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.496912 7 C s 101 -0.325545 4 C s 275 -0.220852 10 C s 384 -0.194384 14 F px 444 0.169023 16 F pz 388 -0.163184 14 F px 328 0.146671 12 F pz 448 0.142449 16 F pz 278 0.140514 10 C pz 380 -0.135417 14 F px Vector 47 Occ=2.000000D+00 E=-5.148529D-01 MO Center= 7.0D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221000 14 F pz 275 -0.198041 10 C s 443 -0.187339 16 F py 414 -0.184694 15 F py 390 0.183692 14 F pz 418 -0.156043 15 F py 447 -0.156243 16 F py 382 0.153885 14 F pz 188 0.140230 7 C s 444 -0.133963 16 F pz Vector 48 Occ=2.000000D+00 E=-5.066591D-01 MO Center= -2.2D-01, -2.3D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191936 14 F px 153 0.170144 6 F py 388 0.164600 14 F px 157 0.147398 6 F py 8 0.138595 1 F py 380 0.134112 14 F px 12 0.122190 1 F py 149 0.118396 6 F py 124 0.113423 5 F py 212 0.110700 8 F pz Vector 49 Occ=2.000000D+00 E=-5.015031D-01 MO Center= -5.0D-02, 3.0D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412702 4 C s 188 -0.402472 7 C s 328 0.236741 12 F pz 189 0.210643 7 C px 332 0.209463 12 F pz 102 0.179306 4 C px 324 0.165636 12 F pz 124 -0.158344 5 F py 123 0.135733 5 F px 8 -0.134161 1 F py Vector 50 Occ=2.000000D+00 E=-4.927812D-01 MO Center= 1.2D-01, 7.6D-02, 8.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.268868 7 C s 101 -0.195198 4 C s 66 -0.160166 3 F py 210 0.154512 8 F px 328 -0.145899 12 F pz 70 -0.140782 3 F py 214 0.130129 8 F px 332 -0.128954 12 F pz 443 -0.113077 16 F py 62 -0.111794 3 F py Vector 51 Occ=2.000000D+00 E=-4.875585D-01 MO Center= -8.4D-01, -4.0D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.489799 10 C s 188 -0.401121 7 C s 101 0.332664 4 C s 362 -0.253957 13 C s 123 -0.197988 5 F px 152 0.193737 6 F px 153 -0.177999 6 F py 127 -0.175103 5 F px 156 0.163561 6 F px 157 -0.154850 6 F py Vector 52 Occ=2.000000D+00 E=-4.846121D-01 MO Center= 6.1D-01, -1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.556365 4 C s 43 -0.307579 2 C s 299 -0.227152 11 F pz 239 -0.217381 9 F px 275 -0.202252 10 C s 303 -0.198927 11 F pz 243 -0.189143 9 F px 295 -0.158671 11 F pz 235 -0.152062 9 F px 444 -0.145544 16 F pz Vector 53 Occ=2.000000D+00 E=-4.803125D-01 MO Center= 1.9D-01, -5.8D-02, 6.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375701 10 C s 188 -0.296653 7 C s 386 -0.163479 14 F pz 413 -0.158672 15 F px 390 -0.150936 14 F pz 414 -0.141614 15 F py 212 0.140541 8 F pz 216 0.129500 8 F pz 417 -0.128640 15 F px 43 -0.127642 2 C s Vector 54 Occ=2.000000D+00 E=-4.740459D-01 MO Center= 4.1D-01, -2.9D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.251480 10 C s 210 0.210096 8 F px 188 -0.183355 7 C s 214 0.179669 8 F px 362 -0.151683 13 C s 443 0.148984 16 F py 206 0.146583 8 F px 239 -0.129158 9 F px 447 0.129421 16 F py 386 0.125566 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715442D-01 MO Center= -1.1D-01, 4.8D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188039 1 F px 275 0.181294 10 C s 11 0.163558 1 F px 413 0.163079 15 F px 65 -0.150083 3 F px 417 0.138537 15 F px 69 -0.133681 3 F px 3 0.131276 1 F px 299 -0.124352 11 F pz 444 0.122424 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657265D-01 MO Center= -3.3D-02, -3.1D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.365548 7 C s 152 -0.154550 6 F px 210 0.149282 8 F px 156 -0.136336 6 F px 153 -0.134790 6 F py 241 -0.134259 9 F pz 101 -0.128286 4 C s 214 0.128801 8 F px 326 0.126976 12 F px 157 -0.120896 6 F py Vector 57 Occ=2.000000D+00 E=-4.638470D-01 MO Center= 5.1D-01, -2.2D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.227613 11 F py 302 0.202449 11 F py 275 -0.183137 10 C s 188 0.177178 7 C s 414 -0.165875 15 F py 294 0.158834 11 F py 152 0.149583 6 F px 418 -0.146306 15 F py 125 -0.134684 5 F pz 156 0.135071 6 F px Vector 58 Occ=2.000000D+00 E=-4.578074D-01 MO Center= 5.7D-01, -2.6D-01, -5.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.192158 4 C s 240 -0.193016 9 F py 326 0.189883 12 F px 330 0.172860 12 F px 244 -0.171020 9 F py 298 -0.155448 11 F py 210 -0.136357 8 F px 302 -0.136893 11 F py 236 -0.134705 9 F py 322 0.133059 12 F px Vector 59 Occ=2.000000D+00 E=-4.575642D-01 MO Center= 1.2D-01, 1.5D-01, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480972 10 C s 188 -0.200121 7 C s 212 -0.198385 8 F pz 362 -0.185892 13 C s 240 0.179262 9 F py 216 -0.175335 8 F pz 326 0.169163 12 F px 244 0.157913 9 F py 101 0.150744 4 C s 330 0.149887 12 F px Vector 60 Occ=2.000000D+00 E=-4.531207D-01 MO Center= 2.6D-01, -2.6D-02, 6.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.229651 7 C s 101 0.217968 4 C s 384 0.187160 14 F px 414 0.170218 15 F py 388 0.167293 14 F px 443 -0.156275 16 F py 418 0.151751 15 F py 447 -0.143351 16 F py 66 -0.138634 3 F py 380 0.130368 14 F px Vector 61 Occ=2.000000D+00 E=-4.502714D-01 MO Center= -4.5D-01, 1.6D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.259024 4 C s 188 -0.194019 7 C s 275 0.164441 10 C s 362 -0.157267 13 C s 414 0.140813 15 F py 444 -0.135170 16 F pz 418 0.126812 15 F py 65 0.124295 3 F px 212 0.124468 8 F pz 448 -0.121788 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468790D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221519 3 F pz 8 0.204019 1 F py 71 -0.194603 3 F pz 9 -0.184526 1 F pz 12 0.182675 1 F py 13 -0.160254 1 F pz 63 -0.153468 3 F pz 4 0.143013 1 F py 66 -0.141856 3 F py 153 -0.133209 6 F py Vector 63 Occ=2.000000D+00 E=-4.302693D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.195646 10 C s 7 0.157694 1 F px 239 -0.144469 9 F px 101 -0.141946 4 C s 11 0.138060 1 F px 123 0.138168 5 F px 243 -0.134910 9 F px 444 0.130022 16 F pz 127 0.121706 5 F px 65 0.116184 3 F px Vector 64 Occ=2.000000D+00 E=-3.980700D-01 MO Center= 2.9D-01, 2.3D-01, 3.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172724 10 C pz 328 -0.160268 12 F pz 299 -0.153116 11 F pz 332 -0.152405 12 F pz 303 -0.150231 11 F pz 188 -0.126522 7 C s 362 0.125686 13 C s 357 -0.119393 13 C pz 266 0.117679 10 C pz 65 -0.114977 3 F px Vector 65 Occ=2.000000D+00 E=-3.769502D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190526 4 C s 43 -0.164041 2 C s 181 -0.150674 7 C px 94 0.142952 4 C px 95 -0.139602 4 C py 65 0.121211 3 F px 99 -0.120174 4 C py 7 0.118713 1 F px 239 0.115862 9 F px 466 0.115201 17 H s Vector 66 Occ=0.000000D+00 E=-1.584592D-02 MO Center= -1.2D+00, 8.9D-01, -9.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.477749 4 C s 43 -2.597781 2 C s 468 1.906057 17 H s 188 -1.779789 7 C s 275 -1.421981 10 C s 362 0.866283 13 C s 189 0.770445 7 C px 102 0.757027 4 C px 45 0.585868 2 C py 44 0.527954 2 C px Vector 67 Occ=0.000000D+00 E=-1.269301D-02 MO Center= -1.8D-01, -1.6D-01, -6.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.239344 2 C s 362 1.847764 13 C s 101 -1.479999 4 C s 188 -1.350570 7 C s 275 -0.993715 10 C s 103 -0.680011 4 C py 278 -0.600464 10 C pz 45 -0.534724 2 C py 184 0.508072 7 C s 365 -0.469961 13 C pz Vector 68 Occ=0.000000D+00 E=-4.472705D-03 MO Center= -2.5D+00, -9.4D-03, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.942538 17 H s 43 -2.475205 2 C s 188 -1.526512 7 C s 101 1.251833 4 C s 44 1.173958 2 C px 362 0.804840 13 C s 275 -0.562672 10 C s 39 -0.551124 2 C s 190 -0.549123 7 C py 467 0.524851 17 H s Vector 69 Occ=0.000000D+00 E= 1.176547D-02 MO Center= 4.8D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.342222 10 C s 362 -3.079944 13 C s 43 -2.421022 2 C s 188 -1.511585 7 C s 358 -1.492559 13 C s 276 -1.385520 10 C px 277 -0.851813 10 C py 420 0.776083 15 F s 189 -0.712077 7 C px 468 0.620473 17 H s Vector 70 Occ=0.000000D+00 E= 3.082971D-02 MO Center= -5.6D-01, -8.3D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.928444 4 C s 43 -4.476200 2 C s 103 1.852847 4 C py 102 1.372813 4 C px 45 1.336892 2 C py 44 -1.263873 2 C px 362 -1.174867 13 C s 191 1.103268 7 C pz 184 -0.678824 7 C s 275 -0.629890 10 C s Vector 71 Occ=0.000000D+00 E= 3.674903D-02 MO Center= -9.3D-01, 7.9D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.640216 4 C s 188 -4.992459 7 C s 43 -2.029926 2 C s 362 1.855663 13 C s 45 1.513210 2 C py 190 -1.273489 7 C py 103 1.223613 4 C py 39 1.161879 2 C s 358 1.042957 13 C s 72 -0.989479 3 F s Vector 72 Occ=0.000000D+00 E= 4.079016D-02 MO Center= 6.5D-01, -9.2D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.398584 13 C s 275 6.973995 10 C s 188 4.951754 7 C s 101 -3.854341 4 C s 365 3.133049 13 C pz 278 2.663883 10 C pz 358 1.635462 13 C s 190 1.583642 7 C py 277 -1.313286 10 C py 276 -1.296052 10 C px Vector 73 Occ=0.000000D+00 E= 5.051586D-02 MO Center= 1.2D-01, -1.7D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.774388 10 C s 188 -9.191587 7 C s 43 8.468557 2 C s 101 -4.584036 4 C s 103 -3.382373 4 C py 362 -3.369087 13 C s 191 -2.921334 7 C pz 276 -2.255673 10 C px 45 -1.970169 2 C py 364 -1.507545 13 C py Vector 74 Occ=0.000000D+00 E= 5.197188D-02 MO Center= 4.8D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.515244 10 C s 101 6.409861 4 C s 43 -5.555819 2 C s 362 3.525758 13 C s 103 2.030536 4 C py 276 1.605973 10 C px 277 1.606974 10 C py 363 1.482136 13 C px 468 1.432653 17 H s 191 1.228561 7 C pz Vector 75 Occ=0.000000D+00 E= 6.577550D-02 MO Center= 2.3D-01, 1.8D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.189571 10 C s 362 -3.892972 13 C s 101 -2.122036 4 C s 276 -2.132523 10 C px 189 -1.709701 7 C px 102 -1.679132 4 C px 188 1.627875 7 C s 45 1.165718 2 C py 271 -1.024556 10 C s 365 1.012362 13 C pz Vector 76 Occ=0.000000D+00 E= 6.879623D-02 MO Center= 8.7D-02, -5.7D-01, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.842312 7 C s 101 -17.610002 4 C s 275 -14.018055 10 C s 43 7.310772 2 C s 102 -4.094766 4 C px 362 3.898409 13 C s 276 3.641305 10 C px 190 3.369287 7 C py 103 -2.992050 4 C py 191 2.882933 7 C pz Vector 77 Occ=0.000000D+00 E= 7.282886D-02 MO Center= -4.6D-01, -4.3D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.794446 4 C s 188 -8.292164 7 C s 275 7.419682 10 C s 43 -4.717789 2 C s 362 -4.702662 13 C s 104 3.001292 4 C pz 191 -2.681869 7 C pz 103 2.058279 4 C py 102 1.752847 4 C px 365 1.656596 13 C pz Vector 78 Occ=0.000000D+00 E= 7.613798D-02 MO Center= -4.1D-01, 3.6D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.891515 4 C s 43 -14.299649 2 C s 188 -8.490893 7 C s 103 4.081883 4 C py 45 3.263169 2 C py 275 3.008501 10 C s 468 2.962000 17 H s 190 -1.992245 7 C py 364 -1.687205 13 C py 276 -1.634689 10 C px Vector 79 Occ=0.000000D+00 E= 8.998760D-02 MO Center= 1.3D-01, -5.7D-01, -2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.037899 2 C s 104 1.772242 4 C pz 275 -1.775380 10 C s 276 1.734933 10 C px 363 -1.604257 13 C px 190 -1.421615 7 C py 102 1.364959 4 C px 364 1.287610 13 C py 46 -1.213442 2 C pz 191 1.089508 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610343D-02 MO Center= 1.0D-01, -6.1D-02, 6.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.992881 2 C s 188 -4.087337 7 C s 362 3.133188 13 C s 277 -2.861542 10 C py 468 -2.861723 17 H s 101 -2.276081 4 C s 275 2.273269 10 C s 365 -1.934677 13 C pz 184 -1.882540 7 C s 45 -1.707848 2 C py Vector 81 Occ=0.000000D+00 E= 9.890847D-02 MO Center= -3.4D-01, 1.0D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.905512 2 C s 275 -4.779398 10 C s 362 3.596279 13 C s 277 3.325390 10 C py 101 -3.242570 4 C s 191 2.798315 7 C pz 45 -2.556630 2 C py 102 2.497824 4 C px 104 -2.070536 4 C pz 189 2.012329 7 C px Vector 82 Occ=0.000000D+00 E= 1.032851D-01 MO Center= -6.5D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.688725 4 C s 275 -9.092175 10 C s 44 -4.763439 2 C px 102 4.575832 4 C px 468 -4.097075 17 H s 276 2.676453 10 C px 277 2.587224 10 C py 188 2.465933 7 C s 278 2.111482 10 C pz 190 1.386693 7 C py Vector 83 Occ=0.000000D+00 E= 1.060000D-01 MO Center= -9.6D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.789308 4 C s 188 -11.652443 7 C s 43 -10.221336 2 C s 275 -4.851059 10 C s 102 4.643438 4 C px 468 4.223282 17 H s 189 3.768258 7 C px 276 2.612162 10 C px 278 2.333564 10 C pz 362 2.219900 13 C s Vector 84 Occ=0.000000D+00 E= 1.102393D-01 MO Center= -6.4D-01, 1.6D-01, 1.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.215264 10 C s 362 -12.106263 13 C s 188 -6.596435 7 C s 468 -4.720261 17 H s 365 3.924338 13 C pz 104 -2.910912 4 C pz 101 2.773953 4 C s 44 -2.374998 2 C px 102 -2.345852 4 C px 271 2.056019 10 C s Vector 85 Occ=0.000000D+00 E= 1.160916D-01 MO Center= -8.1D-01, 2.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.400960 10 C s 188 -3.647704 7 C s 362 -2.702020 13 C s 103 -2.580933 4 C py 468 2.250216 17 H s 278 -2.021843 10 C pz 101 -1.967688 4 C s 365 1.618333 13 C pz 277 -1.605802 10 C py 276 -1.507434 10 C px Vector 86 Occ=0.000000D+00 E= 1.185403D-01 MO Center= -1.1D+00, 6.9D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.905417 4 C s 43 -11.080894 2 C s 45 4.658519 2 C py 468 -3.931264 17 H s 103 3.565615 4 C py 102 -3.477954 4 C px 362 3.388922 13 C s 44 -3.294456 2 C px 46 -2.313316 2 C pz 276 -1.433506 10 C px Vector 87 Occ=0.000000D+00 E= 1.289286D-01 MO Center= 2.9D-01, 8.9D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.065746 10 C s 188 -22.857135 7 C s 362 -21.556290 13 C s 101 20.035601 4 C s 43 -12.736625 2 C s 191 -7.150463 7 C pz 278 6.635494 10 C pz 365 4.835957 13 C pz 190 -4.775929 7 C py 276 -4.793475 10 C px Vector 88 Occ=0.000000D+00 E= 1.414269D-01 MO Center= 4.3D-01, -1.0D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.790020 4 C s 188 -15.638396 7 C s 189 14.045538 7 C px 275 -8.675546 10 C s 102 6.394539 4 C px 43 -4.968145 2 C s 278 4.017602 10 C pz 276 -3.691086 10 C px 44 -3.180205 2 C px 190 3.080472 7 C py Vector 89 Occ=0.000000D+00 E= 1.498937D-01 MO Center= -6.1D-02, -1.5D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.342022 7 C s 275 -40.127319 10 C s 101 -14.442497 4 C s 278 11.006395 10 C pz 191 9.992535 7 C pz 102 -9.908270 4 C px 43 -9.274163 2 C s 276 8.458707 10 C px 190 6.143444 7 C py 104 -5.166885 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570334D-01 MO Center= 2.1D-01, -1.6D-02, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.039300 13 C s 43 -17.479708 2 C s 278 -12.320208 10 C pz 189 -10.937829 7 C px 102 -8.883243 4 C px 103 8.386853 4 C py 275 -6.850708 10 C s 365 -5.376492 13 C pz 190 -5.136418 7 C py 45 4.701555 2 C py Vector 91 Occ=0.000000D+00 E= 1.596144D-01 MO Center= 6.3D-01, -1.8D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.929510 4 C s 275 -35.173326 10 C s 188 -18.934003 7 C s 362 17.538270 13 C s 189 11.437103 7 C px 43 -7.855518 2 C s 277 7.587060 10 C py 102 7.361492 4 C px 191 6.329653 7 C pz 190 -6.025585 7 C py Vector 92 Occ=0.000000D+00 E= 1.652459D-01 MO Center= 4.0D-01, -1.6D-02, 9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.534145 2 C s 275 -18.950681 10 C s 188 14.262673 7 C s 278 11.180620 10 C pz 189 9.606096 7 C px 362 -9.060461 13 C s 103 -8.053270 4 C py 191 6.759222 7 C pz 102 6.277838 4 C px 101 -5.828044 4 C s Vector 93 Occ=0.000000D+00 E= 1.716289D-01 MO Center= -4.5D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.730256 2 C s 188 -28.850216 7 C s 101 -20.048840 4 C s 362 14.792203 13 C s 103 -11.546014 4 C py 191 -6.601102 7 C pz 45 -6.320310 2 C py 365 -4.418596 13 C pz 189 4.367321 7 C px 102 3.950828 4 C px Vector 94 Occ=0.000000D+00 E= 1.816499D-01 MO Center= 1.1D-01, -1.5D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.179338 7 C s 101 -16.784084 4 C s 362 -12.952140 13 C s 43 7.678499 2 C s 278 6.455250 10 C pz 103 -3.761441 4 C py 190 3.300422 7 C py 365 3.215187 13 C pz 102 -1.632760 4 C px 191 1.631802 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857350D-01 MO Center= -3.2D-01, 2.9D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.312830 13 C s 43 -14.410166 2 C s 188 11.168547 7 C s 189 -9.931572 7 C px 102 -9.422078 4 C px 278 -9.347267 10 C pz 101 -9.251435 4 C s 275 -8.661791 10 C s 103 6.299128 4 C py 365 -5.508649 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878966D-01 MO Center= -1.4D-01, 2.4D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.961988 10 C s 188 -25.715810 7 C s 101 24.017041 4 C s 362 -23.907832 13 C s 43 -11.350428 2 C s 276 -7.489605 10 C px 365 5.915005 13 C pz 44 -4.472114 2 C px 191 -3.724989 7 C pz 103 2.926678 4 C py Vector 97 Occ=0.000000D+00 E= 1.998197D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.908850 4 C s 43 -30.461393 2 C s 188 -26.166572 7 C s 362 8.912325 13 C s 103 8.844682 4 C py 45 6.521467 2 C py 102 6.123821 4 C px 275 -5.725206 10 C s 278 -4.921347 10 C pz 189 3.744491 7 C px Vector 98 Occ=0.000000D+00 E= 2.090074D-01 MO Center= -8.3D-01, 1.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.784901 4 C s 43 -12.157728 2 C s 188 -9.691371 7 C s 189 4.810043 7 C px 102 4.648207 4 C px 468 4.403805 17 H s 39 -4.179570 2 C s 467 3.278833 17 H s 362 -3.034054 13 C s 184 -2.813028 7 C s Vector 99 Occ=0.000000D+00 E= 2.166471D-01 MO Center= 9.1D-01, -3.1D-01, 6.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.678650 10 C s 188 -21.608365 7 C s 362 -19.505378 13 C s 43 11.468131 2 C s 276 -5.364988 10 C px 103 -5.211434 4 C py 365 4.202383 13 C pz 278 4.086892 10 C pz 277 -3.834099 10 C py 102 3.624108 4 C px Vector 100 Occ=0.000000D+00 E= 2.214179D-01 MO Center= -5.5D-01, 5.0D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.019699 4 C s 188 -4.198064 7 C s 43 -3.128717 2 C s 271 -2.438945 10 C s 102 2.039014 4 C px 189 2.013139 7 C px 358 1.912754 13 C s 159 -1.656790 6 F s 44 -1.480394 2 C px 100 -1.413661 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308800D-01 MO Center= 4.0D-01, -2.0D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.964451 7 C s 101 -29.389243 4 C s 275 -21.530001 10 C s 43 14.161259 2 C s 191 5.218358 7 C pz 102 -4.089517 4 C px 278 4.090667 10 C pz 190 4.007996 7 C py 103 -3.470750 4 C py 45 -2.682973 2 C py Vector 102 Occ=0.000000D+00 E= 2.333418D-01 MO Center= -1.7D-01, 1.8D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.473961 4 C s 43 -10.545111 2 C s 275 -9.982801 10 C s 189 4.956803 7 C px 191 3.420675 7 C pz 358 3.176059 13 C s 102 2.904555 4 C px 362 2.787696 13 C s 45 2.745622 2 C py 271 -2.637098 10 C s Vector 103 Occ=0.000000D+00 E= 2.390089D-01 MO Center= -3.7D-01, -3.9D-02, -6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.784979 7 C s 275 10.035493 10 C s 101 -8.361595 4 C s 362 -8.150112 13 C s 97 -6.402978 4 C s 189 -5.341563 7 C px 39 5.090998 2 C s 43 -4.934233 2 C s 102 -3.333433 4 C px 358 -2.270671 13 C s Vector 104 Occ=0.000000D+00 E= 2.455938D-01 MO Center= 3.4D-01, -1.5D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.141781 10 C s 362 -13.526310 13 C s 358 8.274183 13 C s 188 7.562808 7 C s 101 -4.237309 4 C s 365 4.024135 13 C pz 276 -3.494971 10 C px 43 -3.173329 2 C s 278 3.096497 10 C pz 189 -3.022757 7 C px Vector 105 Occ=0.000000D+00 E= 2.499609D-01 MO Center= -1.4D-01, 6.1D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.913458 4 C s 275 -12.424527 10 C s 43 -11.598079 2 C s 189 5.870515 7 C px 188 -5.279525 7 C s 358 -3.904963 13 C s 277 3.644770 10 C py 102 3.574198 4 C px 103 3.588230 4 C py 191 3.520965 7 C pz Vector 106 Occ=0.000000D+00 E= 2.510040D-01 MO Center= 1.5D-02, 1.1D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.112675 4 C s 43 9.927088 2 C s 188 -8.994450 7 C s 275 8.470322 10 C s 358 -3.138163 13 C s 103 -2.624516 4 C py 97 2.561137 4 C s 278 -2.542576 10 C pz 45 -2.375429 2 C py 276 -2.116046 10 C px Vector 107 Occ=0.000000D+00 E= 2.636264D-01 MO Center= -7.9D-02, -5.5D-01, -6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.062933 4 C s 188 -9.851758 7 C s 43 -8.669259 2 C s 358 6.304025 13 C s 184 -4.922009 7 C s 275 -4.079976 10 C s 102 3.561277 4 C px 189 3.557812 7 C px 97 -3.282597 4 C s 246 2.332510 9 F s Vector 108 Occ=0.000000D+00 E= 2.710867D-01 MO Center= 5.0D-01, -4.5D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.580615 4 C s 188 -18.696078 7 C s 43 -15.223898 2 C s 275 12.325269 10 C s 362 -8.299663 13 C s 184 6.678920 7 C s 189 4.669226 7 C px 102 4.295365 4 C px 103 3.521778 4 C py 217 -3.291320 8 F s Vector 109 Occ=0.000000D+00 E= 2.742569D-01 MO Center= 6.1D-01, 6.3D-01, -5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.428439 7 C s 101 -15.131430 4 C s 275 -10.142780 10 C s 43 6.951601 2 C s 271 6.581610 10 C s 362 3.605083 13 C s 39 -2.779501 2 C s 276 2.791322 10 C px 304 -2.503477 11 F s 97 -2.424821 4 C s Vector 110 Occ=0.000000D+00 E= 2.797994D-01 MO Center= -5.7D-02, -3.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.666122 10 C s 362 -18.989312 13 C s 101 -11.905733 4 C s 188 -5.743288 7 C s 365 5.502606 13 C pz 191 -5.331997 7 C pz 189 -5.079844 7 C px 276 -5.058621 10 C px 277 -4.377954 10 C py 358 3.823902 13 C s Vector 111 Occ=0.000000D+00 E= 2.933973D-01 MO Center= 9.0D-03, 3.9D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.416431 4 C s 188 -18.788772 7 C s 275 -14.555965 10 C s 39 -8.425819 2 C s 189 8.378115 7 C px 102 6.625548 4 C px 468 4.879214 17 H s 271 -4.588787 10 C s 44 4.260738 2 C px 304 3.484791 11 F s Vector 112 Occ=0.000000D+00 E= 3.028750D-01 MO Center= -3.9D-01, -3.2D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.484057 7 C s 275 -18.653528 10 C s 101 -12.473523 4 C s 191 6.476531 7 C pz 278 5.395341 10 C pz 102 -4.402935 4 C px 276 4.315349 10 C px 362 -4.332170 13 C s 190 4.176419 7 C py 97 4.030505 4 C s Vector 113 Occ=0.000000D+00 E= 3.086966D-01 MO Center= 3.7D-02, -3.5D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.940331 7 C s 275 -16.195459 10 C s 101 14.700583 4 C s 43 -8.579397 2 C s 191 5.901425 7 C pz 97 5.615047 4 C s 184 -4.322138 7 C s 271 4.146775 10 C s 278 4.144584 10 C pz 103 4.066313 4 C py Vector 114 Occ=0.000000D+00 E= 3.149755D-01 MO Center= 1.6D-01, -4.2D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.322111 7 C s 275 -6.979774 10 C s 101 -3.879282 4 C s 184 3.650405 7 C s 191 3.209491 7 C pz 189 -3.038624 7 C px 43 -2.739157 2 C s 190 2.741653 7 C py 246 -2.163473 9 F s 103 1.922619 4 C py Vector 115 Occ=0.000000D+00 E= 3.172942D-01 MO Center= 4.0D-01, 3.7D-01, -3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.628149 10 C s 101 -4.677403 4 C s 276 -4.010894 10 C px 362 -3.283356 13 C s 358 3.156021 13 C s 39 -2.838489 2 C s 102 -2.246903 4 C px 104 -2.241835 4 C pz 184 2.011006 7 C s 72 1.872597 3 F s Vector 116 Occ=0.000000D+00 E= 3.211995D-01 MO Center= 7.4D-01, 3.0D-01, 8.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.202595 10 C s 101 -8.331814 4 C s 362 -4.475640 13 C s 276 -3.840808 10 C px 184 -3.316567 7 C s 188 3.235244 7 C s 189 -3.195970 7 C px 391 -2.608269 14 F s 277 -2.174493 10 C py 333 -2.161927 12 F s Vector 117 Occ=0.000000D+00 E= 3.275123D-01 MO Center= 5.5D-01, 2.5D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.485986 13 C s 44 -2.940199 2 C px 184 2.254263 7 C s 275 -2.259976 10 C s 101 2.165385 4 C s 468 -2.087293 17 H s 39 2.012648 2 C s 97 -1.996393 4 C s 190 1.699949 7 C py 363 -1.585420 13 C px Vector 118 Occ=0.000000D+00 E= 3.303213D-01 MO Center= 1.5D-01, -3.4D-01, 6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.403968 4 C s 188 4.792524 7 C s 43 -3.690980 2 C s 362 -3.661307 13 C s 275 -3.430712 10 C s 278 2.904793 10 C pz 102 2.398927 4 C px 39 -1.799646 2 C s 271 1.709861 10 C s 191 1.632939 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347514D-01 MO Center= 4.5D-01, 1.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.765676 4 C s 362 -8.870569 13 C s 278 6.600098 10 C pz 102 3.937067 4 C px 189 3.359157 7 C px 43 -3.171403 2 C s 97 3.139374 4 C s 271 -2.581077 10 C s 159 -2.351454 6 F s 190 2.231837 7 C py Vector 120 Occ=0.000000D+00 E= 3.403057D-01 MO Center= -1.9D-01, -2.7D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.263881 13 C s 275 13.249791 10 C s 188 6.185477 7 C s 101 -5.017757 4 C s 278 3.846416 10 C pz 102 -3.785249 4 C px 277 -3.115627 10 C py 365 2.835157 13 C pz 304 -2.345997 11 F s 276 -2.153135 10 C px Vector 121 Occ=0.000000D+00 E= 3.515739D-01 MO Center= -5.3D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.052435 2 C s 101 -10.184186 4 C s 275 -4.442940 10 C s 188 3.895674 7 C s 103 -3.425735 4 C py 102 3.392950 4 C px 39 2.584471 2 C s 45 -2.509825 2 C py 278 1.988721 10 C pz 362 -1.927007 13 C s Vector 122 Occ=0.000000D+00 E= 3.544423D-01 MO Center= -2.3D-01, 4.0D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.436141 13 C s 97 3.247626 4 C s 14 2.671776 1 F s 44 -2.460142 2 C px 468 -2.345190 17 H s 104 -2.262619 4 C pz 102 -2.175269 4 C px 43 -2.157192 2 C s 278 -2.089397 10 C pz 358 1.697292 13 C s Vector 123 Occ=0.000000D+00 E= 3.559915D-01 MO Center= -2.6D-01, 8.2D-01, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.086012 2 C s 101 -3.575635 4 C s 271 2.870964 10 C s 102 -2.138970 4 C px 72 -1.892305 3 F s 449 1.895472 16 F s 44 1.772722 2 C px 275 -1.769959 10 C s 217 1.718746 8 F s 190 1.645603 7 C py Vector 124 Occ=0.000000D+00 E= 3.612358D-01 MO Center= 1.1D-02, -4.0D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.482966 7 C pz 189 4.262857 7 C px 43 3.878106 2 C s 101 -3.244994 4 C s 104 -2.423926 4 C pz 130 2.204985 5 F s 333 -2.093342 12 F s 103 -2.030699 4 C py 276 -1.770248 10 C px 102 1.713855 4 C px Vector 125 Occ=0.000000D+00 E= 3.671658D-01 MO Center= -7.0D-03, -5.5D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.985866 10 C s 101 7.065431 4 C s 188 -6.328376 7 C s 43 -4.385323 2 C s 278 3.766969 10 C pz 102 -3.720300 4 C px 190 -3.710213 7 C py 362 -3.643050 13 C s 103 3.090569 4 C py 39 2.581149 2 C s Vector 126 Occ=0.000000D+00 E= 3.721552D-01 MO Center= -5.8D-02, 8.2D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.411908 2 C s 101 -10.344173 4 C s 103 -4.817232 4 C py 277 -4.581536 10 C py 39 4.493030 2 C s 97 -4.470137 4 C s 278 -3.887222 10 C pz 275 3.328265 10 C s 364 3.010570 13 C py 189 -2.338859 7 C px Vector 127 Occ=0.000000D+00 E= 3.745439D-01 MO Center= -9.4D-01, 6.4D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.445121 13 C s 43 -7.791052 2 C s 275 -4.880433 10 C s 468 4.139366 17 H s 97 -3.698467 4 C s 184 2.778787 7 C s 358 -2.619232 13 C s 365 -2.535047 13 C pz 190 2.430134 7 C py 217 -2.247449 8 F s Vector 128 Occ=0.000000D+00 E= 3.838115D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.978777 10 C s 362 -7.515647 13 C s 104 6.045486 4 C pz 276 -5.845795 10 C px 43 -5.259252 2 C s 188 -4.644046 7 C s 101 4.490694 4 C s 184 -4.342319 7 C s 191 -3.944169 7 C pz 271 2.771242 10 C s Vector 129 Occ=0.000000D+00 E= 3.881370D-01 MO Center= 5.7D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.348779 2 C s 189 6.290882 7 C px 362 -6.192779 13 C s 101 -5.898131 4 C s 278 4.794523 10 C pz 103 -4.613912 4 C py 39 3.938050 2 C s 104 -3.890260 4 C pz 190 2.893647 7 C py 276 -2.784556 10 C px Vector 130 Occ=0.000000D+00 E= 3.925591D-01 MO Center= -4.9D-01, 3.7D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.734464 4 C s 43 -17.320719 2 C s 275 -7.763140 10 C s 271 3.978705 10 C s 189 3.938326 7 C px 358 -3.808346 13 C s 102 3.522463 4 C px 420 3.428080 15 F s 39 3.071715 2 C s 362 -3.085116 13 C s Vector 131 Occ=0.000000D+00 E= 4.047702D-01 MO Center= 1.2D-01, -3.5D-01, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.011559 7 C s 43 -17.856708 2 C s 362 -12.484372 13 C s 189 -7.441312 7 C px 103 6.840782 4 C py 102 -6.571195 4 C px 101 -5.521994 4 C s 191 5.547277 7 C pz 365 3.579799 13 C pz 45 3.534211 2 C py Vector 132 Occ=0.000000D+00 E= 4.075590D-01 MO Center= 7.4D-02, -1.9D-02, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.055413 10 C s 188 -18.482416 7 C s 278 -11.706579 10 C pz 189 -11.619803 7 C px 190 -8.570235 7 C py 101 -6.331167 4 C s 103 5.741879 4 C py 191 -5.766171 7 C pz 43 -4.866729 2 C s 102 -3.131090 4 C px Vector 133 Occ=0.000000D+00 E= 4.143026D-01 MO Center= -1.5D-02, 2.2D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.928324 7 C s 275 -31.621648 10 C s 101 -20.494285 4 C s 43 16.598800 2 C s 362 12.347073 13 C s 191 7.446250 7 C pz 276 4.295631 10 C px 72 -3.721953 3 F s 45 -3.487848 2 C py 277 3.247403 10 C py Vector 134 Occ=0.000000D+00 E= 4.176468D-01 MO Center= 1.3D-01, 1.3D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.895772 4 C s 188 -37.275288 7 C s 43 -17.740745 2 C s 362 12.234397 13 C s 275 -9.813635 10 C s 189 9.031320 7 C px 102 7.465915 4 C px 278 -6.609298 10 C pz 103 6.275434 4 C py 190 -5.276471 7 C py Vector 135 Occ=0.000000D+00 E= 4.228058D-01 MO Center= 3.3D-01, -4.7D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -27.457082 7 C s 101 25.111377 4 C s 43 -9.617469 2 C s 275 8.373750 10 C s 271 -6.436600 10 C s 190 -5.718029 7 C py 103 4.941467 4 C py 304 4.295163 11 F s 189 3.993213 7 C px 184 3.954436 7 C s Vector 136 Occ=0.000000D+00 E= 4.298968D-01 MO Center= 3.8D-01, -1.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.205002 7 C s 101 -21.302415 4 C s 275 -20.009650 10 C s 43 5.826270 2 C s 276 5.320362 10 C px 278 4.928847 10 C pz 358 -4.668130 13 C s 102 -4.422164 4 C px 449 4.205749 16 F s 97 3.764243 4 C s Vector 137 Occ=0.000000D+00 E= 4.417205D-01 MO Center= 3.3D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.004791 10 C s 188 51.314878 7 C s 362 32.316223 13 C s 43 -17.066348 2 C s 101 -11.655711 4 C s 102 -11.098043 4 C px 276 9.203361 10 C px 103 8.708621 4 C py 189 -8.402062 7 C px 365 -7.198774 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424506D-01 MO Center= -4.4D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.681316 4 C s 188 -20.879106 7 C s 362 -10.482264 13 C s 189 8.122374 7 C px 102 7.255340 4 C px 184 6.133300 7 C s 97 -5.947538 4 C s 278 4.645959 10 C pz 43 -3.398564 2 C s 358 -3.207532 13 C s Vector 139 Occ=0.000000D+00 E= 4.522019D-01 MO Center= 2.4D-01, 8.0D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.313740 10 C s 188 -27.688568 7 C s 362 -22.816306 13 C s 43 11.943692 2 C s 101 -10.545339 4 C s 191 -7.582383 7 C pz 276 -6.011627 10 C px 365 5.133016 13 C pz 277 -4.972976 10 C py 103 -4.143580 4 C py Vector 140 Occ=0.000000D+00 E= 4.617540D-01 MO Center= 3.8D-01, -1.1D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 59.875740 10 C s 188 -41.495572 7 C s 43 -17.781033 2 C s 101 13.018695 4 C s 191 -12.461245 7 C pz 189 -9.664615 7 C px 276 -8.801380 10 C px 278 -8.839817 10 C pz 362 -7.267287 13 C s 277 -6.101289 10 C py Vector 141 Occ=0.000000D+00 E= 4.670500D-01 MO Center= 4.5D-02, 1.2D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.292985 10 C s 101 18.783331 4 C s 362 -16.267701 13 C s 184 -9.778433 7 C s 188 -9.512704 7 C s 43 -6.216457 2 C s 358 4.562738 13 C s 102 4.514186 4 C px 72 -4.201510 3 F s 39 4.051757 2 C s Vector 142 Occ=0.000000D+00 E= 4.789529D-01 MO Center= -1.8D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.976832 7 C s 101 19.271701 4 C s 275 -11.838567 10 C s 97 10.107841 4 C s 184 -9.407428 7 C s 102 6.332741 4 C px 246 6.264317 9 F s 362 5.950174 13 C s 189 5.814705 7 C px 159 -4.909858 6 F s Vector 143 Occ=0.000000D+00 E= 4.907742D-01 MO Center= 6.1D-01, -1.9D-01, 4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.175826 7 C s 362 -26.964212 13 C s 101 -24.249499 4 C s 275 23.778035 10 C s 278 10.129109 10 C pz 184 7.984998 7 C s 43 7.655249 2 C s 97 -7.637686 4 C s 190 6.339231 7 C py 217 -6.186701 8 F s Vector 144 Occ=0.000000D+00 E= 5.001200D-01 MO Center= -4.2D-01, 2.3D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.701373 4 C s 43 -35.966205 2 C s 362 -13.973267 13 C s 275 11.977471 10 C s 103 10.203605 4 C py 184 -10.186036 7 C s 39 -9.091130 2 C s 45 7.150091 2 C py 188 -5.281951 7 C s 130 -5.142265 5 F s Vector 145 Occ=0.000000D+00 E= 5.064413D-01 MO Center= -3.5D-01, 2.7D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.723137 10 C s 101 24.625513 4 C s 188 -23.351181 7 C s 362 -14.030981 13 C s 43 -11.201759 2 C s 97 9.717486 4 C s 333 -6.824616 12 F s 130 -6.242267 5 F s 276 -5.945318 10 C px 277 -4.413638 10 C py Vector 146 Occ=0.000000D+00 E= 5.228259D-01 MO Center= 3.6D-01, -4.9D-02, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.882692 7 C s 362 -19.428712 13 C s 271 -15.067545 10 C s 101 -13.808631 4 C s 275 7.809110 10 C s 217 -6.657326 8 F s 278 6.561120 10 C pz 189 -6.304347 7 C px 190 5.774360 7 C py 102 -5.582264 4 C px Vector 147 Occ=0.000000D+00 E= 5.259773D-01 MO Center= 9.3D-02, -1.1D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.655999 4 C s 271 16.628343 10 C s 43 -10.090906 2 C s 188 -10.094913 7 C s 184 -9.795949 7 C s 39 -6.840965 2 C s 275 -6.594212 10 C s 103 5.078988 4 C py 358 -4.918714 13 C s 333 -4.579686 12 F s Vector 148 Occ=0.000000D+00 E= 5.508792D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.479608 4 C s 43 -32.262402 2 C s 275 -16.571897 10 C s 358 12.711833 13 C s 39 -10.024080 2 C s 103 8.805537 4 C py 188 -6.966142 7 C s 184 6.693195 7 C s 45 6.145212 2 C py 189 5.909197 7 C px Vector 149 Occ=0.000000D+00 E= 5.631449D-01 MO Center= -8.4D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.321200 13 C s 184 10.785218 7 C s 101 8.338793 4 C s 97 7.298451 4 C s 274 6.248727 10 C pz 43 -5.436290 2 C s 39 -4.009138 2 C s 271 4.021348 10 C s 42 3.919249 2 C pz 14 -3.385504 1 F s Vector 150 Occ=0.000000D+00 E= 5.695255D-01 MO Center= -5.9D-01, 4.2D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.815667 10 C s 188 -11.494097 7 C s 362 -9.801098 13 C s 358 -8.696846 13 C s 184 -5.094668 7 C s 39 4.844650 2 C s 449 4.233937 16 F s 97 3.965052 4 C s 101 3.333185 4 C s 40 3.283706 2 C px Vector 151 Occ=0.000000D+00 E= 5.889835D-01 MO Center= -1.2D+00, 1.3D-01, -7.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.807394 4 C s 43 -13.535276 2 C s 39 8.149218 2 C s 97 -6.499399 4 C s 358 -4.594112 13 C s 98 4.170560 4 C px 184 -4.146225 7 C s 188 -3.810102 7 C s 102 3.418811 4 C px 103 3.362937 4 C py Vector 152 Occ=0.000000D+00 E= 6.121453D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.120477 7 C s 184 -15.037695 7 C s 362 -10.215993 13 C s 39 -7.937284 2 C s 275 7.534091 10 C s 101 -6.963278 4 C s 98 5.850256 4 C px 43 -5.713334 2 C s 41 -5.106008 2 C py 72 4.385907 3 F s Vector 153 Occ=0.000000D+00 E= 6.278376D-01 MO Center= 1.3D-01, -3.3D-01, 6.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.815933 10 C s 275 16.671835 10 C s 358 10.044255 13 C s 184 -9.570220 7 C s 97 -8.332247 4 C s 43 -7.691397 2 C s 361 5.184658 13 C pz 39 -5.124839 2 C s 273 -4.653030 10 C py 420 -4.505280 15 F s Vector 154 Occ=0.000000D+00 E= 6.321931D-01 MO Center= -5.9D-01, 4.5D-01, 7.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.471283 4 C s 188 -14.871959 7 C s 184 -11.100612 7 C s 101 8.217529 4 C s 275 5.797430 10 C s 271 5.627895 10 C s 93 -5.139051 4 C s 14 -4.058261 1 F s 391 3.992404 14 F s 43 3.730889 2 C s Vector 155 Occ=0.000000D+00 E= 6.411304D-01 MO Center= 3.1D-01, -5.6D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.686495 13 C s 101 -8.264253 4 C s 39 7.875967 2 C s 275 7.548599 10 C s 97 6.513717 4 C s 354 -5.910157 13 C s 420 -5.241272 15 F s 43 4.590597 2 C s 99 -3.799283 4 C py 449 -3.553469 16 F s Vector 156 Occ=0.000000D+00 E= 6.501023D-01 MO Center= 4.4D-01, 6.9D-02, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.626631 13 C s 101 -10.674746 4 C s 97 10.466188 4 C s 184 -9.225065 7 C s 275 7.970127 10 C s 271 -7.329324 10 C s 274 -6.826186 10 C pz 185 -5.843141 7 C px 188 5.783563 7 C s 362 -5.323773 13 C s Vector 157 Occ=0.000000D+00 E= 6.560121D-01 MO Center= 4.5D-02, -3.4D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.535491 7 C s 188 6.839961 7 C s 275 4.942382 10 C s 189 -4.345985 7 C px 362 -3.958116 13 C s 130 -3.710854 5 F s 72 3.631453 3 F s 358 3.545136 13 C s 43 -3.426880 2 C s 246 -3.429708 9 F s Vector 158 Occ=0.000000D+00 E= 6.719932D-01 MO Center= 2.0D-01, -2.7D-01, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.125298 7 C s 188 -13.065245 7 C s 275 12.279721 10 C s 101 11.782790 4 C s 271 -10.411849 10 C s 39 -9.484632 2 C s 358 9.411204 13 C s 43 -7.647592 2 C s 362 -5.888494 13 C s 246 -5.569325 9 F s Vector 159 Occ=0.000000D+00 E= 6.762927D-01 MO Center= -2.0D-01, 4.4D-01, -5.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.029488 10 C s 39 12.894846 2 C s 97 -9.254535 4 C s 101 -7.096544 4 C s 14 -5.751005 1 F s 275 5.625068 10 C s 159 4.525868 6 F s 184 4.468786 7 C s 267 -4.320287 10 C s 43 3.969257 2 C s Vector 160 Occ=0.000000D+00 E= 6.876513D-01 MO Center= -1.9D-01, 3.6D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.825240 2 C s 275 16.479180 10 C s 358 15.713773 13 C s 101 15.614182 4 C s 184 10.772676 7 C s 271 -9.359478 10 C s 362 -8.884257 13 C s 97 -8.795035 4 C s 43 -7.099261 2 C s 72 -6.534248 3 F s Vector 161 Occ=0.000000D+00 E= 6.977647D-01 MO Center= 2.5D-01, -2.9D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.848627 7 C s 97 21.562192 4 C s 271 20.728796 10 C s 184 -11.327802 7 C s 362 -9.964747 13 C s 304 -8.627877 11 F s 358 -8.149718 13 C s 333 -7.968895 12 F s 101 -7.546342 4 C s 39 -6.233876 2 C s Vector 162 Occ=0.000000D+00 E= 7.112199D-01 MO Center= -1.8D-01, 1.3D-01, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.207947 4 C s 358 -18.079013 13 C s 275 -12.920150 10 C s 43 -10.598696 2 C s 271 8.590406 10 C s 97 6.378034 4 C s 159 -5.692076 6 F s 420 5.546927 15 F s 103 4.632026 4 C py 354 4.269431 13 C s Vector 163 Occ=0.000000D+00 E= 7.294166D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.408138 10 C s 275 15.349814 10 C s 97 14.983462 4 C s 362 -9.247625 13 C s 39 -7.676334 2 C s 188 -6.852477 7 C s 333 5.969482 12 F s 184 4.378687 7 C s 43 4.252611 2 C s 217 -4.129467 8 F s Vector 164 Occ=0.000000D+00 E= 7.533469D-01 MO Center= 3.9D-01, -1.3D-01, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.652665 7 C s 275 -20.165453 10 C s 101 -13.375476 4 C s 39 13.266572 2 C s 43 7.831018 2 C s 184 -7.693345 7 C s 271 -5.536560 10 C s 360 5.421920 13 C py 391 4.937332 14 F s 246 4.518102 9 F s Vector 165 Occ=0.000000D+00 E= 7.668656D-01 MO Center= -2.5D-01, -1.7D-01, 1.7D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.333928 7 C s 39 -16.055133 2 C s 101 16.073268 4 C s 188 -12.638499 7 C s 358 -12.417152 13 C s 275 11.927902 10 C s 43 -8.036491 2 C s 217 -5.467031 8 F s 180 -5.433031 7 C s 362 -4.808159 13 C s Vector 166 Occ=0.000000D+00 E= 7.859187D-01 MO Center= -9.6D-01, 5.9D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.886423 13 C s 275 -12.092853 10 C s 39 -11.806192 2 C s 188 11.364310 7 C s 271 -10.531014 10 C s 184 7.333529 7 C s 101 -7.020793 4 C s 97 6.714821 4 C s 362 6.184112 13 C s 14 6.124018 1 F s Vector 167 Occ=0.000000D+00 E= 7.993537D-01 MO Center= -2.6D-01, 1.9D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.107473 4 C s 271 -22.240953 10 C s 39 -20.370525 2 C s 358 17.704384 13 C s 275 7.726589 10 C s 93 -5.643558 4 C s 99 5.006060 4 C py 267 4.852561 10 C s 185 4.284456 7 C px 333 4.120630 12 F s Vector 168 Occ=0.000000D+00 E= 8.097140D-01 MO Center= 5.7D-01, 1.1D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.612704 2 C s 271 7.101479 10 C s 275 5.918284 10 C s 362 -4.919609 13 C s 14 -4.177867 1 F s 184 -3.964582 7 C s 35 -3.870749 2 C s 186 -3.876159 7 C py 101 3.158950 4 C s 449 2.985549 16 F s Vector 169 Occ=0.000000D+00 E= 8.256849D-01 MO Center= -9.4D-02, -4.8D-01, 3.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.097181 7 C s 271 -14.475010 10 C s 97 -10.840542 4 C s 101 -8.428336 4 C s 43 8.086713 2 C s 180 -5.629127 7 C s 187 5.391199 7 C pz 358 -4.922264 13 C s 449 4.925583 16 F s 359 4.698161 13 C px Vector 170 Occ=0.000000D+00 E= 8.876866D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.974987 4 C s 275 -6.396092 10 C s 188 -4.081835 7 C s 130 -3.862465 5 F s 185 -3.660526 7 C px 189 3.353703 7 C px 102 3.023350 4 C px 333 2.956528 12 F s 100 2.940964 4 C pz 273 -2.801389 10 C py Vector 171 Occ=0.000000D+00 E= 9.137086D-01 MO Center= -3.1D-01, 1.3D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.735329 10 C s 97 -11.005817 4 C s 186 -7.679719 7 C py 358 -6.297679 13 C s 100 -5.784299 4 C pz 39 5.647088 2 C s 246 4.941361 9 F s 273 4.688945 10 C py 130 4.388800 5 F s 217 -4.190140 8 F s Vector 172 Occ=0.000000D+00 E= 9.722230D-01 MO Center= -6.6D-01, 3.3D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.872056 2 C s 271 7.164743 10 C s 275 5.148702 10 C s 40 4.716409 2 C px 101 3.686672 4 C s 333 -3.636216 12 F s 98 -3.557583 4 C px 362 -3.548676 13 C s 273 3.089104 10 C py 35 -2.849739 2 C s Vector 173 Occ=0.000000D+00 E= 9.818384D-01 MO Center= -5.1D-01, 2.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.898706 10 C s 188 6.832186 7 C s 358 -5.789141 13 C s 271 4.655183 10 C s 362 4.084903 13 C s 100 -3.100635 4 C pz 304 -3.074278 11 F s 187 2.744926 7 C pz 272 2.257230 10 C px 101 -2.195923 4 C s Vector 174 Occ=0.000000D+00 E= 9.975309D-01 MO Center= -7.5D-01, 2.7D-01, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.311935 10 C s 362 -4.572802 13 C s 101 4.349679 4 C s 100 3.785916 4 C pz 188 -3.796475 7 C s 159 3.638621 6 F s 186 -3.583065 7 C py 97 2.695412 4 C s 184 -2.266992 7 C s 420 2.240740 15 F s Vector 175 Occ=0.000000D+00 E= 1.026899D+00 MO Center= 1.2D-02, -7.3D-02, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.119602 2 C s 97 -8.278065 4 C s 358 -8.295686 13 C s 271 5.295307 10 C s 272 -5.055722 10 C px 362 -4.812029 13 C s 275 4.606880 10 C s 99 -3.826298 4 C py 359 3.014760 13 C px 449 2.940575 16 F s Vector 176 Occ=0.000000D+00 E= 1.028830D+00 MO Center= -2.9D-01, 2.2D-01, 5.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.467498 7 C s 184 6.827349 7 C s 101 -6.646059 4 C s 362 -5.540198 13 C s 272 4.215249 10 C px 97 -3.957399 4 C s 185 -3.975981 7 C px 189 -3.239905 7 C px 98 -3.106875 4 C px 100 -2.838063 4 C pz Vector 177 Occ=0.000000D+00 E= 1.059592D+00 MO Center= 3.5D-02, -1.3D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.423507 2 C s 101 -6.638587 4 C s 185 -4.724505 7 C px 360 4.111965 13 C py 97 -3.856339 4 C s 186 -3.570869 7 C py 246 3.364731 9 F s 420 -3.355789 15 F s 274 -3.267000 10 C pz 98 -3.022674 4 C px Vector 178 Occ=0.000000D+00 E= 1.077969D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.703203 4 C s 188 -11.205890 7 C s 184 -6.754526 7 C s 97 4.938626 4 C s 100 4.524112 4 C pz 43 -4.177692 2 C s 39 -4.002846 2 C s 273 3.806824 10 C py 42 -3.366256 2 C pz 362 3.122048 13 C s Vector 179 Occ=0.000000D+00 E= 1.110337D+00 MO Center= -5.5D-01, 1.2D-01, -8.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.911772 7 C s 271 -7.761888 10 C s 275 -6.368554 10 C s 188 4.894530 7 C s 358 4.572445 13 C s 359 -3.852084 13 C px 449 -3.738066 16 F s 272 3.646869 10 C px 101 -3.482798 4 C s 97 -3.390189 4 C s Vector 180 Occ=0.000000D+00 E= 1.135625D+00 MO Center= 2.1D-02, 6.5D-02, 5.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.975678 4 C s 275 -9.100381 10 C s 97 8.260911 4 C s 271 -6.780491 10 C s 43 -5.568945 2 C s 39 -5.317218 2 C s 186 -4.629658 7 C py 99 4.125828 4 C py 217 -3.452052 8 F s 41 3.314899 2 C py Vector 181 Occ=0.000000D+00 E= 1.147196D+00 MO Center= -5.1D-01, 1.3D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.014242 7 C pz 42 -3.194618 2 C pz 275 -3.124311 10 C s 360 -2.838394 13 C py 246 2.715760 9 F s 72 -2.666916 3 F s 43 2.518300 2 C s 362 2.360748 13 C s 449 2.284076 16 F s 39 2.267660 2 C s Vector 182 Occ=0.000000D+00 E= 1.178624D+00 MO Center= -7.2D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.781209 7 C s 271 -8.720520 10 C s 358 5.102525 13 C s 184 3.740343 7 C s 272 3.459387 10 C px 14 3.440205 1 F s 361 -3.301146 13 C pz 275 -2.963573 10 C s 101 -2.770237 4 C s 42 -2.540546 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190251D+00 MO Center= -4.9D-01, 3.0D-01, 1.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.752441 4 C s 271 9.455334 10 C s 188 -8.774505 7 C s 184 -6.839060 7 C s 358 -5.551237 13 C s 361 4.237885 13 C pz 43 -4.007259 2 C s 42 -3.883911 2 C pz 275 3.299129 10 C s 97 3.185891 4 C s Vector 184 Occ=0.000000D+00 E= 1.205278D+00 MO Center= -3.2D-01, 1.1D-01, -3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.405659 7 C s 271 -5.933776 10 C s 188 4.613187 7 C s 97 -4.006400 4 C s 39 3.690878 2 C s 358 3.555887 13 C s 187 3.155210 7 C pz 41 -3.058667 2 C py 190 2.047559 7 C py 185 2.022743 7 C px Vector 185 Occ=0.000000D+00 E= 1.218573D+00 MO Center= -6.3D-01, 3.8D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.640637 2 C py 271 -5.058575 10 C s 39 -4.500715 2 C s 98 -4.141864 4 C px 184 3.642524 7 C s 99 2.600157 4 C py 10 -2.434512 1 F s 186 2.317173 7 C py 359 2.262875 13 C px 101 -2.157147 4 C s Vector 186 Occ=0.000000D+00 E= 1.243758D+00 MO Center= -7.2D-02, -1.3D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.511659 13 C s 271 -5.855611 10 C s 39 5.797075 2 C s 361 -5.018637 13 C pz 274 -4.217463 10 C pz 184 4.029625 7 C s 43 3.832558 2 C s 99 -3.039767 4 C py 101 -2.723752 4 C s 372 -2.560624 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255788D+00 MO Center= 2.8D-01, 9.0D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.838705 13 C s 39 3.229365 2 C s 98 3.212195 4 C px 449 -2.759908 16 F s 101 -2.392545 4 C s 275 2.286340 10 C s 359 -2.121224 13 C px 180 -2.013471 7 C s 185 1.974686 7 C px 272 -1.895420 10 C px Vector 188 Occ=0.000000D+00 E= 1.259978D+00 MO Center= -1.7D-02, 1.0D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.627179 4 C s 188 4.176643 7 C s 184 -3.780847 7 C s 14 3.068602 1 F s 101 -3.075744 4 C s 39 -2.926940 2 C s 333 -2.937297 12 F s 273 2.801121 10 C py 391 2.468446 14 F s 42 -2.285236 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265309D+00 MO Center= 1.5D-01, 2.6D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.205897 7 C s 271 -12.980703 10 C s 97 -8.910951 4 C s 101 5.632224 4 C s 267 4.723911 10 C s 180 -3.952103 7 C s 288 3.615309 10 C dyy 43 -3.453043 2 C s 285 3.154977 10 C dxx 290 3.097648 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286486D+00 MO Center= -7.8D-02, -1.8D-01, -4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.851911 7 C s 97 -3.448631 4 C s 43 -3.184739 2 C s 14 -3.104968 1 F s 39 2.781582 2 C s 304 2.353082 11 F s 242 2.320759 9 F s 188 2.173302 7 C s 180 -2.108125 7 C s 159 2.030781 6 F s Vector 191 Occ=0.000000D+00 E= 1.294801D+00 MO Center= -1.6D-02, -6.9D-02, -3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.199035 10 C s 101 4.081473 4 C s 97 -3.622939 4 C s 188 -3.167134 7 C s 362 -3.034573 13 C s 72 -2.877640 3 F s 159 -2.479015 6 F s 100 -2.246608 4 C pz 272 -2.140810 10 C px 42 -2.104384 2 C pz Vector 192 Occ=0.000000D+00 E= 1.299641D+00 MO Center= 6.8D-01, 1.0D-01, 7.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.141545 10 C s 43 -6.060914 2 C s 101 5.933639 4 C s 362 -5.501483 13 C s 420 3.219512 15 F s 188 -2.614061 7 C s 184 -2.585948 7 C s 97 -2.518276 4 C s 186 -2.416538 7 C py 217 -2.333424 8 F s Vector 193 Occ=0.000000D+00 E= 1.310652D+00 MO Center= 1.6D-01, -2.4D-01, -2.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.345581 10 C s 391 2.474213 14 F s 101 2.294030 4 C s 72 2.204080 3 F s 97 2.195474 4 C s 98 -2.167487 4 C px 185 -2.104208 7 C px 449 -2.015155 16 F s 184 -1.793794 7 C s 242 1.742660 9 F s Vector 194 Occ=0.000000D+00 E= 1.315509D+00 MO Center= 2.7D-01, -6.6D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.332581 10 C s 362 -8.294217 13 C s 43 -4.545844 2 C s 358 3.950768 13 C s 101 3.510837 4 C s 184 -3.348148 7 C s 246 -2.939733 9 F s 271 -2.590128 10 C s 203 2.370695 7 C dzz 185 2.303684 7 C px Vector 195 Occ=0.000000D+00 E= 1.320952D+00 MO Center= -2.8D-01, 4.7D-01, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.756639 10 C s 188 -4.657931 7 C s 358 -4.171840 13 C s 97 -4.037543 4 C s 43 3.509405 2 C s 329 -3.396820 12 F s 362 3.143083 13 C s 274 2.514918 10 C pz 184 2.500627 7 C s 101 -2.476165 4 C s Vector 196 Occ=0.000000D+00 E= 1.324011D+00 MO Center= -2.1D-01, -1.5D-01, -6.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.718708 4 C px 188 3.478386 7 C s 185 3.351137 7 C px 184 -3.167493 7 C s 217 -3.079622 8 F s 39 2.348259 2 C s 68 2.190208 3 F s 274 2.025312 10 C pz 420 -1.953186 15 F s 41 -1.778290 2 C py Vector 197 Occ=0.000000D+00 E= 1.332734D+00 MO Center= 2.7D-01, 1.1D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.175638 2 C s 101 -8.865753 4 C s 39 -4.373978 2 C s 188 -3.980885 7 C s 184 3.775765 7 C s 159 2.778646 6 F s 275 2.656708 10 C s 103 -2.450092 4 C py 97 -2.429577 4 C s 271 -2.394299 10 C s Vector 198 Occ=0.000000D+00 E= 1.341838D+00 MO Center= 9.7D-02, -3.3D-03, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.226474 4 C s 184 9.692017 7 C s 97 -8.994280 4 C s 188 -5.829920 7 C s 358 -5.478143 13 C s 43 -4.411302 2 C s 93 2.709974 4 C s 98 -2.494263 4 C px 180 -2.368663 7 C s 449 2.302958 16 F s Vector 199 Occ=0.000000D+00 E= 1.343638D+00 MO Center= -1.1D-01, 7.4D-02, 3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.767307 13 C s 188 -7.095082 7 C s 97 6.857927 4 C s 101 6.107577 4 C s 39 -5.968036 2 C s 271 -5.263848 10 C s 43 -4.898521 2 C s 278 -3.597539 10 C pz 449 -3.598022 16 F s 275 -3.378173 10 C s Vector 200 Occ=0.000000D+00 E= 1.350133D+00 MO Center= -5.9D-01, -3.9D-02, -4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.257388 10 C s 275 -6.380708 10 C s 101 5.662843 4 C s 97 -3.173278 4 C s 43 -2.739836 2 C s 267 -2.284300 10 C s 184 -2.195052 7 C s 242 2.174825 9 F s 416 1.954208 15 F s 159 -1.928664 6 F s Vector 201 Occ=0.000000D+00 E= 1.355674D+00 MO Center= 1.6D-01, 6.4D-02, 4.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.768198 7 C s 184 -7.670734 7 C s 275 -6.319342 10 C s 271 5.387195 10 C s 362 -3.564590 13 C s 97 3.513970 4 C s 274 -3.309163 10 C pz 278 2.925637 10 C pz 43 -2.822370 2 C s 187 -2.706217 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359518D+00 MO Center= -1.7D-01, -4.5D-01, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.362590 7 C s 362 -5.875823 13 C s 101 -5.113295 4 C s 39 3.996699 2 C s 43 3.985903 2 C s 213 3.439858 8 F s 217 -3.316212 8 F s 271 2.642973 10 C s 191 2.604029 7 C pz 391 2.290811 14 F s Vector 203 Occ=0.000000D+00 E= 1.365352D+00 MO Center= 1.2D-01, 9.4D-02, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.029547 2 C s 101 -10.431996 4 C s 362 -9.253055 13 C s 275 8.999077 10 C s 103 -4.588540 4 C py 278 3.252711 10 C pz 188 -2.932794 7 C s 45 -2.824094 2 C py 387 -2.737208 14 F s 391 2.650990 14 F s Vector 204 Occ=0.000000D+00 E= 1.372579D+00 MO Center= -3.7D-02, 1.2D-01, -4.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.781370 4 C s 275 10.221124 10 C s 188 -9.940440 7 C s 362 -7.531980 13 C s 43 -6.701772 2 C s 97 -4.613836 4 C s 184 3.828778 7 C s 271 -3.520160 10 C s 39 -2.914876 2 C s 189 2.848127 7 C px Vector 205 Occ=0.000000D+00 E= 1.379308D+00 MO Center= 4.0D-01, 4.4D-03, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.836149 10 C s 101 -9.252254 4 C s 188 -5.654083 7 C s 189 -4.849593 7 C px 271 -3.673048 10 C s 191 -3.528342 7 C pz 97 3.276342 4 C s 278 -3.032234 10 C pz 276 -2.944791 10 C px 102 -2.580147 4 C px Vector 206 Occ=0.000000D+00 E= 1.384487D+00 MO Center= 4.6D-01, -2.6D-01, 5.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.346981 10 C s 188 -6.260285 7 C s 362 -5.626090 13 C s 43 5.114058 2 C s 358 -3.638098 13 C s 300 3.333513 11 F s 387 2.334498 14 F s 101 -2.161670 4 C s 272 -2.153411 10 C px 97 -2.088986 4 C s Vector 207 Occ=0.000000D+00 E= 1.387246D+00 MO Center= -3.3D-03, 2.8D-01, 7.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.985397 4 C s 188 -4.721128 7 C s 362 -4.590408 13 C s 184 4.081683 7 C s 358 3.383586 13 C s 97 2.598973 4 C s 43 -2.446536 2 C s 189 2.447691 7 C px 126 2.244282 5 F s 242 -2.178129 9 F s Vector 208 Occ=0.000000D+00 E= 1.392005D+00 MO Center= -1.2D-02, 4.0D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.382743 7 C s 275 -15.584851 10 C s 101 -8.809574 4 C s 362 6.681538 13 C s 39 -5.312342 2 C s 97 4.339821 4 C s 102 -3.873652 4 C px 43 -3.274207 2 C s 300 -3.252822 11 F s 14 2.263504 1 F s Vector 209 Occ=0.000000D+00 E= 1.395914D+00 MO Center= -5.5D-02, -2.6D-01, 8.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.019981 7 C s 101 -10.871562 4 C s 184 7.193141 7 C s 358 -6.906496 13 C s 275 -4.694459 10 C s 274 3.513862 10 C pz 102 -3.093190 4 C px 278 2.661775 10 C pz 445 2.654783 16 F s 189 -2.115642 7 C px Vector 210 Occ=0.000000D+00 E= 1.409230D+00 MO Center= 1.3D-01, 1.6D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.736712 4 C s 275 -16.942618 10 C s 362 6.480236 13 C s 189 5.949936 7 C px 271 5.123733 10 C s 358 -4.991995 13 C s 184 -4.806670 7 C s 43 -4.642262 2 C s 191 3.824466 7 C pz 102 3.768240 4 C px Vector 211 Occ=0.000000D+00 E= 1.413449D+00 MO Center= -4.8D-01, 9.2D-01, 3.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.559326 2 C s 275 5.332445 10 C s 362 -5.140751 13 C s 43 -4.440320 2 C s 188 3.740998 7 C s 416 -3.239139 15 F s 10 -3.073337 1 F s 14 3.055776 1 F s 97 -2.858599 4 C s 99 -2.408969 4 C py Vector 212 Occ=0.000000D+00 E= 1.420011D+00 MO Center= 8.0D-01, -2.3D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.626308 7 C s 275 -17.793247 10 C s 362 4.831216 13 C s 101 -3.835546 4 C s 191 3.568020 7 C pz 278 2.736798 10 C pz 276 2.442739 10 C px 277 2.447207 10 C py 271 -2.099976 10 C s 97 -1.699366 4 C s Vector 213 Occ=0.000000D+00 E= 1.426424D+00 MO Center= -2.7D-02, -4.3D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.114205 10 C s 362 -8.866309 13 C s 188 -4.931472 7 C s 271 -4.817261 10 C s 43 4.789994 2 C s 358 4.428477 13 C s 278 4.328376 10 C pz 97 3.856662 4 C s 213 -2.918867 8 F s 103 -2.797081 4 C py Vector 214 Occ=0.000000D+00 E= 1.430500D+00 MO Center= -3.8D-01, 6.9D-02, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.472659 7 C s 275 -20.680168 10 C s 101 -20.225141 4 C s 102 -4.730176 4 C px 278 4.344344 10 C pz 190 4.224400 7 C py 191 4.208739 7 C pz 246 -3.989979 9 F s 43 3.959068 2 C s 276 3.147053 10 C px Vector 215 Occ=0.000000D+00 E= 1.437042D+00 MO Center= 3.3D-01, -2.5D-01, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.178919 7 C s 101 -14.253897 4 C s 358 -5.807756 13 C s 97 5.539251 4 C s 43 5.223794 2 C s 271 -3.753381 10 C s 362 -3.617659 13 C s 275 -3.311494 10 C s 361 -3.036605 13 C pz 416 2.382593 15 F s Vector 216 Occ=0.000000D+00 E= 1.442892D+00 MO Center= -5.8D-01, 2.1D-01, 1.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.076803 7 C s 43 -9.128213 2 C s 184 -5.828011 7 C s 39 -4.559050 2 C s 103 3.967570 4 C py 189 -3.428093 7 C px 360 -3.173877 13 C py 99 -3.082923 4 C py 102 -2.668259 4 C px 41 -2.618349 2 C py Vector 217 Occ=0.000000D+00 E= 1.459285D+00 MO Center= -1.2D-01, 1.5D-01, 8.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.085610 2 C s 101 -5.482991 4 C s 188 4.101527 7 C s 271 4.092860 10 C s 72 -2.959828 3 F s 362 2.908639 13 C s 387 2.740701 14 F s 333 -2.598906 12 F s 184 -2.447442 7 C s 97 -2.427420 4 C s Vector 218 Occ=0.000000D+00 E= 1.464756D+00 MO Center= 1.0D-01, 3.4D-01, -5.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.442497 13 C s 188 -8.293868 7 C s 275 -7.627371 10 C s 271 7.513165 10 C s 43 6.533922 2 C s 278 -3.943477 10 C pz 101 -2.974525 4 C s 365 -2.695058 13 C pz 449 -2.544262 16 F s 130 2.482701 5 F s Vector 219 Occ=0.000000D+00 E= 1.466586D+00 MO Center= 4.3D-02, 4.9D-02, 9.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.946093 4 C s 188 -9.148751 7 C s 39 -5.963566 2 C s 97 4.926663 4 C s 189 3.821569 7 C px 126 3.160819 5 F s 43 -3.011781 2 C s 130 -3.014367 5 F s 102 2.740867 4 C px 274 -2.697763 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482510D+00 MO Center= -4.3D-01, 3.7D-01, -8.9D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.297432 10 C s 101 7.475418 4 C s 362 -7.004962 13 C s 184 -6.594799 7 C s 130 -4.280403 5 F s 358 3.883092 13 C s 333 -3.701930 12 F s 159 -3.356577 6 F s 97 3.250452 4 C s 329 3.222626 12 F s Vector 221 Occ=0.000000D+00 E= 1.487550D+00 MO Center= 9.0D-02, -2.2D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.830213 4 C s 358 5.064149 13 C s 271 -4.038549 10 C s 362 -3.901338 13 C s 246 -3.250698 9 F s 188 3.221694 7 C s 387 -3.036221 14 F s 274 -2.742411 10 C pz 191 2.591383 7 C pz 102 2.494245 4 C px Vector 222 Occ=0.000000D+00 E= 1.497633D+00 MO Center= -4.0D-01, 1.5D-01, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.103261 10 C s 43 -6.379376 2 C s 362 -5.271728 13 C s 39 -4.200796 2 C s 97 -3.956203 4 C s 101 -3.823888 4 C s 271 3.457291 10 C s 188 3.279287 7 C s 68 -3.148115 3 F s 358 -3.030231 13 C s Vector 223 Occ=0.000000D+00 E= 1.501396D+00 MO Center= 6.6D-03, 3.4D-02, -3.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.585317 10 C s 101 -13.875838 4 C s 362 -10.632863 13 C s 39 8.675874 2 C s 43 6.519762 2 C s 304 -5.024347 11 F s 185 4.851927 7 C px 276 -4.454440 10 C px 97 4.078345 4 C s 333 -4.003338 12 F s Vector 224 Occ=0.000000D+00 E= 1.509839D+00 MO Center= 3.4D-01, -2.3D-01, 5.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.340286 13 C s 188 7.816873 7 C s 275 -7.038335 10 C s 391 -4.054415 14 F s 420 -4.014544 15 F s 354 -3.631750 13 C s 359 3.567509 13 C px 184 3.345529 7 C s 39 3.309212 2 C s 445 3.096451 16 F s Vector 225 Occ=0.000000D+00 E= 1.516683D+00 MO Center= -6.8D-01, -2.0D-01, -4.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.981971 4 C s 43 -10.834754 2 C s 358 8.178206 13 C s 39 6.122362 2 C s 362 -4.677197 13 C s 130 -4.170657 5 F s 217 -4.038032 8 F s 72 -3.200698 3 F s 449 -3.109353 16 F s 102 3.061760 4 C px Vector 226 Occ=0.000000D+00 E= 1.540490D+00 MO Center= 1.6D-01, -1.4D-01, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.899447 10 C s 101 -12.063425 4 C s 362 -6.845697 13 C s 271 6.442220 10 C s 97 -4.815602 4 C s 358 4.611962 13 C s 43 4.045469 2 C s 189 -4.006420 7 C px 391 -3.699485 14 F s 130 3.508716 5 F s Vector 227 Occ=0.000000D+00 E= 1.542436D+00 MO Center= -1.2D-01, 3.0D-01, -5.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.600379 4 C s 275 17.528104 10 C s 188 -15.066601 7 C s 43 -14.267570 2 C s 362 -9.721794 13 C s 97 -7.713424 4 C s 358 -6.568099 13 C s 184 6.494204 7 C s 333 -5.622247 12 F s 130 -5.017504 5 F s Vector 228 Occ=0.000000D+00 E= 1.545421D+00 MO Center= -3.4D-01, 1.0D-01, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.515552 10 C s 188 -12.630958 7 C s 271 -8.302822 10 C s 358 8.193423 13 C s 39 -7.223641 2 C s 101 7.047111 4 C s 184 6.518619 7 C s 362 -5.922597 13 C s 97 4.254899 4 C s 43 -3.214252 2 C s Vector 229 Occ=0.000000D+00 E= 1.557327D+00 MO Center= 4.0D-01, -3.6D-02, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.755115 7 C s 362 -6.108340 13 C s 271 -4.826774 10 C s 275 4.668293 10 C s 184 -4.318695 7 C s 43 -3.770554 2 C s 97 -3.583653 4 C s 217 -2.560883 8 F s 290 2.441230 10 C dzz 40 2.213767 2 C px Vector 230 Occ=0.000000D+00 E= 1.581880D+00 MO Center= -5.9D-01, 2.9D-01, -4.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.247431 2 C s 101 -14.953343 4 C s 43 11.688526 2 C s 358 -4.658002 13 C s 97 4.360119 4 C s 35 -4.224264 2 C s 246 4.208135 9 F s 275 3.612168 10 C s 58 -3.473894 2 C dzz 449 3.206055 16 F s Vector 231 Occ=0.000000D+00 E= 1.582989D+00 MO Center= -2.9D-01, -2.3D-01, -2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.404314 4 C s 358 -10.266450 13 C s 43 -7.230243 2 C s 271 -6.686016 10 C s 97 5.741753 4 C s 188 -4.365086 7 C s 275 -4.337439 10 C s 184 3.848910 7 C s 333 3.666051 12 F s 354 3.381821 13 C s Vector 232 Occ=0.000000D+00 E= 1.590830D+00 MO Center= 4.7D-01, -2.6D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.425505 7 C s 101 -11.656363 4 C s 362 -10.052658 13 C s 275 8.608995 10 C s 217 -6.261323 8 F s 184 6.160015 7 C s 333 -5.520464 12 F s 246 -5.323752 9 F s 271 4.813874 10 C s 39 4.526999 2 C s Vector 233 Occ=0.000000D+00 E= 1.609078D+00 MO Center= 1.4D-02, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.901191 10 C s 97 -9.583740 4 C s 43 -5.496924 2 C s 358 5.010480 13 C s 184 -4.813777 7 C s 188 4.430201 7 C s 333 -3.856689 12 F s 275 -3.763166 10 C s 362 3.136456 13 C s 101 2.827548 4 C s Vector 234 Occ=0.000000D+00 E= 1.616469D+00 MO Center= -2.4D-01, 8.2D-02, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.500927 4 C s 271 -13.480740 10 C s 275 -11.428805 10 C s 358 -10.629862 13 C s 101 9.420422 4 C s 43 -4.653937 2 C s 333 4.531955 12 F s 93 -4.074900 4 C s 187 4.080394 7 C pz 130 -3.984961 5 F s Vector 235 Occ=0.000000D+00 E= 1.623778D+00 MO Center= 1.0D-01, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.015092 7 C s 101 10.109144 4 C s 39 -8.089485 2 C s 180 -7.684704 7 C s 43 -7.345446 2 C s 198 -6.043828 7 C dxx 246 -5.960470 9 F s 275 5.929816 10 C s 358 -5.824812 13 C s 97 -5.373351 4 C s Vector 236 Occ=0.000000D+00 E= 1.646219D+00 MO Center= 4.7D-01, 1.0D-01, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.412460 13 C s 271 -11.992438 10 C s 97 11.324649 4 C s 101 8.347633 4 C s 43 -6.562026 2 C s 39 5.954935 2 C s 275 -5.842354 10 C s 354 -4.837737 13 C s 362 4.430261 13 C s 375 -3.959617 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664644D+00 MO Center= 4.4D-01, 3.7D-02, -4.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.001775 7 C s 188 12.461622 7 C s 101 -10.114763 4 C s 358 -6.737235 13 C s 97 -5.391576 4 C s 275 -5.364156 10 C s 43 4.990306 2 C s 180 -4.341591 7 C s 203 -3.709951 7 C dzz 217 -3.384177 8 F s Vector 238 Occ=0.000000D+00 E= 1.665894D+00 MO Center= -1.1D-02, -2.9D-01, -3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.382977 7 C s 275 -10.434181 10 C s 358 -10.276375 13 C s 188 9.095699 7 C s 39 -7.287095 2 C s 97 -7.166300 4 C s 271 -6.596845 10 C s 362 5.054495 13 C s 180 -4.876205 7 C s 201 -4.397741 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694542D+00 MO Center= 7.5D-03, -1.5D-01, 9.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.879700 10 C s 97 20.332640 4 C s 358 -19.970092 13 C s 39 -9.572013 2 C s 101 9.274871 4 C s 275 7.021036 10 C s 267 -6.602588 10 C s 184 -5.521438 7 C s 159 -5.421741 6 F s 43 -5.259525 2 C s Vector 240 Occ=0.000000D+00 E= 1.710059D+00 MO Center= -1.7D-01, 3.1D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.507508 2 C s 97 -12.668874 4 C s 358 -10.792223 13 C s 43 5.903213 2 C s 184 -4.947632 7 C s 35 -4.889908 2 C s 272 -4.885962 10 C px 40 4.738777 2 C px 186 -4.591857 7 C py 188 -4.572973 7 C s Vector 241 Occ=0.000000D+00 E= 1.750354D+00 MO Center= -1.9D-01, 4.2D-02, -3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.366637 4 C s 39 19.110318 2 C s 271 13.531744 10 C s 101 9.319599 4 C s 358 -8.213678 13 C s 275 -7.620001 10 C s 35 -6.062173 2 C s 93 5.049769 4 C s 53 -4.567774 2 C dxx 56 -3.706232 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771631D+00 MO Center= 8.5D-02, -2.8D-01, -1.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.571547 7 C s 271 -13.716136 10 C s 358 11.517124 13 C s 97 -10.581736 4 C s 188 -10.444919 7 C s 180 -5.528469 7 C s 275 5.552471 10 C s 198 -3.963424 7 C dxx 213 -3.811011 8 F s 203 -3.676671 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793375D+00 MO Center= -1.8D-01, 1.3D-02, -1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.337606 10 C s 184 -3.896302 7 C s 242 3.261434 9 F s 304 -3.029526 11 F s 126 -2.996594 5 F s 100 2.798261 4 C pz 213 -2.728930 8 F s 387 -2.723191 14 F s 267 -2.513030 10 C s 275 2.464487 10 C s Vector 244 Occ=0.000000D+00 E= 1.829736D+00 MO Center= -2.3D-01, 3.8D-01, 9.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.610891 2 C s 271 6.723756 10 C s 97 5.578366 4 C s 184 4.544867 7 C s 242 -3.249654 9 F s 445 -3.119394 16 F s 187 -2.756915 7 C pz 10 -2.573046 1 F s 329 -2.473186 12 F s 68 -2.332233 3 F s Vector 245 Occ=0.000000D+00 E= 1.958221D+00 MO Center= 1.0D-02, -1.5D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.843728 7 C s 275 -4.743042 10 C s 97 -3.822572 4 C s 39 2.917778 2 C s 101 -2.749849 4 C s 358 -2.278860 13 C s 449 1.407839 16 F s 271 1.056786 10 C s 276 1.061593 10 C px 191 0.968635 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975454D+00 MO Center= 6.2D-01, -5.6D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.566718 4 C s 39 -4.193745 2 C s 184 -3.140033 7 C s 275 2.238436 10 C s 362 -1.951176 13 C s 188 1.830570 7 C s 271 1.783332 10 C s 43 -1.317726 2 C s 185 1.288986 7 C px 93 -1.153698 4 C s Vector 247 Occ=0.000000D+00 E= 1.991526D+00 MO Center= 2.8D-01, 2.6D-03, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.973012 2 C s 97 -3.283112 4 C s 188 -1.976618 7 C s 43 1.942056 2 C s 358 1.737075 13 C s 189 1.417012 7 C px 40 1.391643 2 C px 35 -1.217235 2 C s 246 1.174889 9 F s 14 -1.024444 1 F s Vector 248 Occ=0.000000D+00 E= 2.001915D+00 MO Center= 1.0D-02, 3.7D-02, 3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.391127 2 C s 188 -3.023028 7 C s 184 -2.230040 7 C s 271 1.906189 10 C s 97 -1.847362 4 C s 358 -1.844253 13 C s 14 -1.614191 1 F s 100 1.516401 4 C pz 273 -1.445887 10 C py 101 1.435340 4 C s Vector 249 Occ=0.000000D+00 E= 2.009889D+00 MO Center= 3.2D-02, -7.4D-02, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.058439 10 C s 101 3.681269 4 C s 188 -3.666870 7 C s 97 -2.404215 4 C s 43 -1.897477 2 C s 39 1.447776 2 C s 126 1.348249 5 F s 362 -1.123578 13 C s 445 1.099505 16 F s 100 -1.080848 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028757D+00 MO Center= -4.4D-01, -8.2D-02, -6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.756981 4 C s 39 4.372563 2 C s 187 2.311013 7 C pz 188 2.103013 7 C s 272 1.467186 10 C px 274 1.414951 10 C pz 275 1.408684 10 C s 93 1.345680 4 C s 184 1.225628 7 C s 242 1.138228 9 F s Vector 251 Occ=0.000000D+00 E= 2.037078D+00 MO Center= 6.1D-01, -1.1D-01, 9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.330498 4 C s 39 -2.900328 2 C s 184 -2.634688 7 C s 188 -2.484395 7 C s 43 -2.453379 2 C s 358 -2.463072 13 C s 97 2.350859 4 C s 360 1.698296 13 C py 449 -1.556865 16 F s 391 1.524516 14 F s Vector 252 Occ=0.000000D+00 E= 2.043913D+00 MO Center= 7.7D-01, -2.1D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.754772 2 C s 184 -2.278169 7 C s 272 2.019041 10 C px 275 -1.995148 10 C s 362 1.982927 13 C s 300 -1.952502 11 F s 329 -1.893077 12 F s 97 1.771660 4 C s 358 1.764294 13 C s 359 -1.655430 13 C px Vector 253 Occ=0.000000D+00 E= 2.053945D+00 MO Center= 4.8D-02, 4.4D-02, -2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.836588 7 C s 362 -4.376393 13 C s 275 3.165790 10 C s 43 -2.837416 2 C s 39 2.529854 2 C s 184 2.319650 7 C s 358 1.866046 13 C s 333 -1.813316 12 F s 217 -1.640304 8 F s 271 1.632953 10 C s Vector 254 Occ=0.000000D+00 E= 2.064189D+00 MO Center= 9.0D-02, -2.2D-01, -5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.623544 10 C s 97 -4.110834 4 C s 101 -3.041015 4 C s 271 2.986559 10 C s 188 -2.457642 7 C s 43 1.701544 2 C s 358 -1.702651 13 C s 39 1.657160 2 C s 191 -1.417939 7 C pz 184 -1.324345 7 C s Vector 255 Occ=0.000000D+00 E= 2.073586D+00 MO Center= -2.8D-01, -3.3D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.569981 13 C s 101 4.105785 4 C s 362 -3.766321 13 C s 39 2.913649 2 C s 97 -2.660144 4 C s 274 -2.639348 10 C pz 184 -2.381766 7 C s 271 -1.555623 10 C s 189 1.533831 7 C px 278 1.468109 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086320D+00 MO Center= 8.6D-02, 4.6D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.787352 7 C s 43 -4.000346 2 C s 184 3.278589 7 C s 14 2.444779 1 F s 271 -2.359762 10 C s 97 2.294941 4 C s 101 2.272938 4 C s 39 -2.218833 2 C s 217 -1.605683 8 F s 358 1.576273 13 C s Vector 257 Occ=0.000000D+00 E= 2.090992D+00 MO Center= 4.8D-01, -4.0D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.414623 2 C s 358 4.941832 13 C s 188 -4.871839 7 C s 101 3.950658 4 C s 184 -3.506282 7 C s 97 2.748444 4 C s 35 -1.752327 2 C s 271 -1.603170 10 C s 354 -1.482379 13 C s 242 -1.472784 9 F s Vector 258 Occ=0.000000D+00 E= 2.100712D+00 MO Center= 2.6D-01, 1.2D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.618453 10 C s 97 3.921169 4 C s 358 2.344304 13 C s 101 -2.044858 4 C s 189 -2.008262 7 C px 213 -1.879185 8 F s 271 -1.812821 10 C s 362 -1.785654 13 C s 185 1.515089 7 C px 304 -1.480332 11 F s Vector 259 Occ=0.000000D+00 E= 2.112551D+00 MO Center= -4.5D-01, -1.0D-01, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.006645 7 C s 101 -6.770884 4 C s 271 -5.903727 10 C s 39 4.226486 2 C s 184 -4.087709 7 C s 275 -2.989791 10 C s 99 -2.354253 4 C py 98 1.972104 4 C px 102 -1.930029 4 C px 41 -1.563844 2 C py Vector 260 Occ=0.000000D+00 E= 2.116433D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.776661 4 C s 39 4.365474 2 C s 184 -3.425001 7 C s 188 -2.992808 7 C s 271 -2.849771 10 C s 101 2.373322 4 C s 130 -1.829057 5 F s 35 -1.628406 2 C s 185 1.286099 7 C px 53 -1.197414 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135500D+00 MO Center= -6.0D-01, 3.1D-02, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.637132 4 C s 275 3.840929 10 C s 271 2.726496 10 C s 184 -2.634677 7 C s 188 -2.045037 7 C s 93 -1.847005 4 C s 358 -1.589985 13 C s 126 -1.528229 5 F s 100 1.499276 4 C pz 116 -1.395850 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147581D+00 MO Center= 3.6D-01, 3.1D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.345093 13 C s 184 -6.797376 7 C s 275 -2.838787 10 C s 362 2.690277 13 C s 274 -2.673417 10 C pz 39 -2.447431 2 C s 354 -2.442142 13 C s 185 -2.412661 7 C px 97 -2.148400 4 C s 217 1.883067 8 F s Vector 263 Occ=0.000000D+00 E= 2.181707D+00 MO Center= -5.9D-01, 3.1D-01, -6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.956202 7 C s 271 -6.248449 10 C s 97 -3.425611 4 C s 358 3.353163 13 C s 188 3.324440 7 C s 329 1.740607 12 F s 246 -1.704086 9 F s 98 -1.560303 4 C px 361 -1.457892 13 C pz 267 1.249712 10 C s Vector 264 Occ=0.000000D+00 E= 2.202318D+00 MO Center= 3.9D-01, 5.3D-02, -3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.973333 10 C s 39 5.067057 2 C s 97 -5.031524 4 C s 333 -3.145411 12 F s 186 -3.024785 7 C py 267 -2.675629 10 C s 273 2.420771 10 C py 275 2.359474 10 C s 329 -1.878857 12 F s 358 -1.833679 13 C s Vector 265 Occ=0.000000D+00 E= 2.221237D+00 MO Center= -6.6D-01, 4.6D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.363158 4 C s 39 -4.929444 2 C s 188 4.066928 7 C s 362 -3.036026 13 C s 43 -2.823360 2 C s 101 2.547410 4 C s 93 -2.141294 4 C s 35 1.837041 2 C s 217 -1.819948 8 F s 130 -1.807997 5 F s Vector 266 Occ=0.000000D+00 E= 2.236627D+00 MO Center= -3.0D-01, 5.9D-01, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.887494 10 C s 184 -4.140463 7 C s 39 -3.562545 2 C s 101 2.314746 4 C s 275 2.242392 10 C s 304 -2.249278 11 F s 97 1.689146 4 C s 42 -1.601788 2 C pz 362 -1.514027 13 C s 188 -1.501818 7 C s Vector 267 Occ=0.000000D+00 E= 2.280389D+00 MO Center= 9.6D-02, -3.4D-01, 9.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.474971 7 C s 358 -7.500778 13 C s 101 4.577584 4 C s 97 -3.739557 4 C s 180 -3.155255 7 C s 213 -2.444690 8 F s 217 -2.245528 8 F s 43 -2.160053 2 C s 186 -2.041082 7 C py 198 -2.037109 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.293041D+00 MO Center= 8.4D-02, -2.7D-01, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.958601 10 C s 184 -10.086893 7 C s 275 -4.239476 10 C s 187 -3.539611 7 C pz 188 3.218405 7 C s 267 -2.935193 10 C s 43 -2.747409 2 C s 358 -2.597938 13 C s 272 -2.365561 10 C px 180 2.185478 7 C s Vector 269 Occ=0.000000D+00 E= 2.318596D+00 MO Center= 2.4D-01, 7.2D-02, -2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.276631 10 C s 275 4.705830 10 C s 184 4.160422 7 C s 358 3.326705 13 C s 242 -2.823379 9 F s 39 -2.470260 2 C s 362 -2.036473 13 C s 187 -1.949863 7 C pz 246 -1.876613 9 F s 333 -1.874705 12 F s Vector 270 Occ=0.000000D+00 E= 2.329869D+00 MO Center= -1.5D-01, 2.0D-02, -4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.806293 13 C s 184 4.577266 7 C s 39 -3.733784 2 C s 272 2.731005 10 C px 100 2.431628 4 C pz 304 -2.271927 11 F s 186 1.727262 7 C py 300 -1.713400 11 F s 159 1.668156 6 F s 101 -1.654124 4 C s Vector 271 Occ=0.000000D+00 E= 2.338245D+00 MO Center= 3.6D-02, 2.0D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.871483 4 C s 184 -12.253887 7 C s 188 7.439853 7 C s 275 -4.861565 10 C s 101 -4.146037 4 C s 93 -3.206088 4 C s 180 2.921749 7 C s 271 2.821520 10 C s 186 -1.976187 7 C py 98 1.884958 4 C px Vector 272 Occ=0.000000D+00 E= 2.388652D+00 MO Center= 1.1D-01, -4.1D-01, 5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.660166 10 C s 184 4.877099 7 C s 97 -3.354283 4 C s 101 -2.702226 4 C s 358 -2.618990 13 C s 100 -2.209698 4 C pz 267 -2.138313 10 C s 43 1.863245 2 C s 359 1.852626 13 C px 188 1.641765 7 C s Vector 273 Occ=0.000000D+00 E= 2.412675D+00 MO Center= 2.8D-01, 1.8D-01, 6.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.280671 7 C s 97 2.146622 4 C s 275 -1.735158 10 C s 101 -1.534390 4 C s 184 -1.245093 7 C s 329 -0.929826 12 F s 271 0.855063 10 C s 360 0.858508 13 C py 391 0.803440 14 F s 93 -0.778103 4 C s Vector 274 Occ=0.000000D+00 E= 2.426000D+00 MO Center= 3.3D-02, 1.9D-02, 4.0D-04, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.140062 10 C s 358 -4.871485 13 C s 184 -3.564455 7 C s 361 2.005301 13 C pz 272 -1.930677 10 C px 186 -1.789192 7 C py 275 -1.485014 10 C s 329 -1.078418 12 F s 391 1.017964 14 F s 387 0.969128 14 F s Vector 275 Occ=0.000000D+00 E= 2.444777D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.399833 4 C s 184 3.868230 7 C s 271 2.746761 10 C s 159 -1.820727 6 F s 275 1.718051 10 C s 43 -1.605449 2 C s 213 -1.506373 8 F s 100 -1.439220 4 C pz 155 -1.377608 6 F s 101 1.295855 4 C s Vector 276 Occ=0.000000D+00 E= 2.459631D+00 MO Center= -8.2D-01, 4.3D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.350634 10 C s 97 -2.466761 4 C s 188 2.359640 7 C s 184 -1.914703 7 C s 187 -1.916036 7 C pz 39 -1.661398 2 C s 267 -1.423846 10 C s 185 -1.386391 7 C px 273 -1.392287 10 C py 101 -1.202178 4 C s Vector 277 Occ=0.000000D+00 E= 2.501366D+00 MO Center= 9.5D-02, 2.5D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.180869 7 C s 39 -3.312283 2 C s 186 1.834898 7 C py 362 1.794840 13 C s 274 1.450525 10 C pz 358 -1.447431 13 C s 271 1.242657 10 C s 272 1.226015 10 C px 101 -1.214493 4 C s 189 -1.114795 7 C px Vector 278 Occ=0.000000D+00 E= 2.525850D+00 MO Center= -3.9D-03, -1.7D-01, 5.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.074948 10 C s 188 2.914571 7 C s 97 2.139523 4 C s 98 2.113824 4 C px 358 2.072183 13 C s 100 -1.990496 4 C pz 43 -1.878230 2 C s 362 -1.824802 13 C s 304 -1.709123 11 F s 39 -1.677719 2 C s Vector 279 Occ=0.000000D+00 E= 2.539273D+00 MO Center= -3.0D-01, 2.9D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.058814 7 C s 100 2.945978 4 C pz 273 -2.659274 10 C py 126 -2.402236 5 F s 42 2.339045 2 C pz 14 -2.063153 1 F s 358 -2.068117 13 C s 333 2.013333 12 F s 159 1.759205 6 F s 10 -1.641120 1 F s Vector 280 Occ=0.000000D+00 E= 2.555387D+00 MO Center= -4.1D-01, 4.1D-01, -3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.456467 4 C s 184 5.700920 7 C s 358 -4.305982 13 C s 43 -4.010852 2 C s 275 3.929718 10 C s 362 -3.733960 13 C s 271 2.722820 10 C s 217 -2.538576 8 F s 97 2.105708 4 C s 159 -2.029695 6 F s Vector 281 Occ=0.000000D+00 E= 2.572197D+00 MO Center= -2.5D-01, 4.4D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.168418 10 C s 97 2.408703 4 C s 362 -2.092126 13 C s 358 1.704140 13 C s 273 1.668824 10 C py 14 -1.552860 1 F s 42 1.518739 2 C pz 246 -1.340937 9 F s 187 -1.324578 7 C pz 242 -1.241970 9 F s Vector 282 Occ=0.000000D+00 E= 2.585551D+00 MO Center= 5.5D-01, -2.0D-01, 8.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.370828 7 C s 97 -5.527147 4 C s 271 3.883611 10 C s 360 3.362327 13 C py 387 2.866638 14 F s 272 -2.488155 10 C px 329 -2.463911 12 F s 391 2.400684 14 F s 275 -2.282722 10 C s 362 2.258378 13 C s Vector 283 Occ=0.000000D+00 E= 2.600392D+00 MO Center= 5.9D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.300085 13 C px 416 -3.438515 15 F s 39 3.255981 2 C s 445 2.568578 16 F s 420 -2.532602 15 F s 275 2.507262 10 C s 449 2.108787 16 F s 97 -1.885113 4 C s 362 -1.816113 13 C s 374 1.808214 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.632636D+00 MO Center= 5.4D-01, -2.5D-01, 8.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.220493 7 C s 271 -4.954067 10 C s 188 3.261189 7 C s 275 -3.026605 10 C s 358 -3.015831 13 C s 187 2.896479 7 C pz 360 2.739096 13 C py 272 2.396664 10 C px 97 2.352326 4 C s 213 -2.121981 8 F s Vector 285 Occ=0.000000D+00 E= 2.649722D+00 MO Center= 5.9D-01, -1.4D-01, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.413774 7 C s 358 -4.048495 13 C s 97 -3.191243 4 C s 300 2.869730 11 F s 272 -2.752727 10 C px 100 -2.523265 4 C pz 273 2.507466 10 C py 187 2.012502 7 C pz 329 -1.967483 12 F s 304 1.937815 11 F s Vector 286 Occ=0.000000D+00 E= 2.652187D+00 MO Center= -2.0D-01, 5.3D-02, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.066049 10 C s 184 -6.288311 7 C s 39 4.545331 2 C s 97 -4.198299 4 C s 186 -2.712643 7 C py 267 -2.417117 10 C s 100 -2.202528 4 C pz 246 2.068411 9 F s 358 -2.016403 13 C s 242 1.904049 9 F s Vector 287 Occ=0.000000D+00 E= 2.671922D+00 MO Center= 7.1D-02, -2.1D-01, -6.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.681117 4 C s 271 -3.630120 10 C s 275 -2.425719 10 C s 126 2.268709 5 F s 100 -2.164861 4 C pz 93 -1.934886 4 C s 155 -1.647883 6 F s 184 -1.607830 7 C s 101 1.556915 4 C s 159 -1.419325 6 F s Vector 288 Occ=0.000000D+00 E= 2.683785D+00 MO Center= -2.1D-01, 8.1D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.534995 7 C py 271 -3.067336 10 C s 213 2.831031 8 F s 184 2.603722 7 C s 39 -2.416981 2 C s 100 1.929224 4 C pz 35 1.903815 2 C s 242 -1.881479 9 F s 201 -1.859584 7 C dyy 155 1.767663 6 F s Vector 289 Occ=0.000000D+00 E= 2.699133D+00 MO Center= -4.8D-01, -1.5D-01, -4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.778979 6 F s 100 2.244807 4 C pz 186 -2.137195 7 C py 93 -2.037119 4 C s 116 -1.854820 4 C dzz 272 1.666639 10 C px 97 1.623561 4 C s 98 1.606230 4 C px 99 1.536179 4 C py 101 1.400980 4 C s Vector 290 Occ=0.000000D+00 E= 2.721859D+00 MO Center= 4.2D-01, -2.7D-01, -1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.356204 7 C s 97 -5.428596 4 C s 188 -3.642888 7 C s 362 2.825252 13 C s 180 -2.262702 7 C s 187 2.163909 7 C pz 358 -2.105098 13 C s 361 2.046148 13 C pz 201 -1.833566 7 C dyy 300 -1.640605 11 F s Vector 291 Occ=0.000000D+00 E= 2.737040D+00 MO Center= 1.9D-01, 1.4D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.991342 10 C s 184 -4.729090 7 C s 358 -2.985435 13 C s 273 -2.466591 10 C py 126 2.259163 5 F s 187 -2.225910 7 C pz 288 -2.185166 10 C dyy 267 -2.139398 10 C s 329 1.940166 12 F s 242 -1.709172 9 F s Vector 292 Occ=0.000000D+00 E= 2.789714D+00 MO Center= -5.4D-01, 3.5D-01, -7.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.329720 4 C s 39 -5.421860 2 C s 101 -4.672584 4 C s 184 -4.570584 7 C s 185 2.583572 7 C px 466 2.303344 17 H s 99 2.208370 4 C py 43 2.150274 2 C s 41 1.803240 2 C py 271 1.732828 10 C s Vector 293 Occ=0.000000D+00 E= 2.814726D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.155610 10 C s 358 -5.683596 13 C s 101 5.621996 4 C s 39 5.055175 2 C s 275 -5.053605 10 C s 466 -2.768125 17 H s 267 -2.717508 10 C s 97 -2.449897 4 C s 272 -2.431048 10 C px 362 2.351889 13 C s Vector 294 Occ=0.000000D+00 E= 2.826722D+00 MO Center= -8.1D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.890642 10 C s 39 3.651329 2 C s 101 3.556744 4 C s 466 -2.601278 17 H s 43 -2.030745 2 C s 57 1.921814 2 C dyz 97 -1.738651 4 C s 99 -1.633344 4 C py 187 -1.625761 7 C pz 242 -1.600724 9 F s Vector 295 Occ=0.000000D+00 E= 2.914623D+00 MO Center= -1.7D-01, -8.0D-02, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.847198 10 C s 271 -5.295565 10 C s 358 4.091427 13 C s 362 -2.941287 13 C s 97 2.874814 4 C s 466 -2.659458 17 H s 185 2.483908 7 C px 354 -2.349136 13 C s 101 -2.298440 4 C s 184 2.199734 7 C s Vector 296 Occ=0.000000D+00 E= 2.938825D+00 MO Center= 3.0D-01, 1.1D-01, 4.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.899963 9 F s 286 2.608515 10 C dxy 186 -2.142885 7 C py 185 -2.075959 7 C px 43 2.059061 2 C s 466 -1.814359 17 H s 275 -1.784930 10 C s 203 -1.765739 7 C dzz 187 1.571677 7 C pz 373 -1.546459 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982423D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.347954 4 C s 275 -3.617070 10 C s 101 3.109715 4 C s 466 -2.659852 17 H s 40 -2.537647 2 C px 43 -2.522451 2 C s 362 1.989737 13 C s 39 -1.879052 2 C s 358 -1.613927 13 C s 116 -1.527515 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000491D+00 MO Center= -6.6D-01, -4.1D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.154826 4 C s 39 3.813979 2 C s 184 3.469345 7 C s 99 -2.703235 4 C py 112 2.558945 4 C dxy 199 2.026659 7 C dxy 213 2.027746 8 F s 186 1.880836 7 C py 273 1.648662 10 C py 333 -1.634987 12 F s Vector 299 Occ=0.000000D+00 E= 3.047954D+00 MO Center= -1.2D-02, -2.4D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.028106 7 C s 271 -3.148537 10 C s 113 2.292546 4 C dxz 186 2.237555 7 C py 187 2.226551 7 C pz 272 2.055695 10 C px 200 1.997321 7 C dxz 100 -1.854915 4 C pz 180 -1.756587 7 C s 466 -1.639224 17 H s Vector 300 Occ=0.000000D+00 E= 3.117958D+00 MO Center= -1.1D-02, 4.2D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.872294 7 C s 43 2.754928 2 C s 184 2.389677 7 C s 97 -2.225930 4 C s 274 1.937993 10 C pz 213 1.831830 8 F s 358 -1.386391 13 C s 201 -1.374446 7 C dyy 99 1.365256 4 C py 98 -1.354050 4 C px Vector 301 Occ=0.000000D+00 E= 3.135713D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.743434 2 C s 184 2.267635 7 C s 287 -1.870799 10 C dxz 373 1.780352 13 C dxy 271 -1.713126 10 C s 272 1.670644 10 C px 300 -1.573896 11 F s 376 1.509067 13 C dyz 188 -1.501003 7 C s 374 -1.283025 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152606D+00 MO Center= 6.9D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.889978 7 C s 271 1.930971 10 C s 329 1.818120 12 F s 362 -1.789260 13 C s 273 -1.780332 10 C py 184 -1.663401 7 C s 288 -1.611635 10 C dyy 376 1.563769 13 C dyz 289 1.521414 10 C dyz 275 -1.438660 10 C s Vector 303 Occ=0.000000D+00 E= 3.245653D+00 MO Center= -4.2D-02, -7.1D-02, -1.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.903902 10 C s 188 2.670045 7 C s 416 2.059017 15 F s 329 1.927700 12 F s 126 -1.880432 5 F s 155 -1.749069 6 F s 185 -1.744911 7 C px 358 -1.740817 13 C s 445 1.720729 16 F s 362 -1.702290 13 C s Vector 304 Occ=0.000000D+00 E= 3.306736D+00 MO Center= -4.9D-01, 7.0D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.959108 7 C s 39 2.248350 2 C s 242 -1.889645 9 F s 101 -1.638788 4 C s 275 -1.433883 10 C s 466 1.393008 17 H s 99 -1.233563 4 C py 246 -1.145338 9 F s 53 -1.061406 2 C dxx 186 1.065159 7 C py Vector 305 Occ=0.000000D+00 E= 3.328531D+00 MO Center= -3.9D-02, -5.4D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.401936 7 C s 300 1.041159 11 F s 155 1.029130 6 F s 100 0.990827 4 C pz 272 -0.981961 10 C px 35 -0.957842 2 C s 466 0.863954 17 H s 101 -0.849643 4 C s 39 0.799612 2 C s 184 -0.755547 7 C s Vector 306 Occ=0.000000D+00 E= 3.348855D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.699204 2 C dyz 68 1.439380 3 F s 38 1.424330 2 C pz 100 1.258644 4 C pz 55 1.247701 2 C dxz 42 1.204206 2 C pz 54 -1.065189 2 C dxy 126 -0.869261 5 F s 155 0.829770 6 F s 10 -0.781089 1 F s Vector 307 Occ=0.000000D+00 E= 3.365696D+00 MO Center= -2.3D-01, 1.5D-01, -9.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.577646 7 C s 101 -2.257561 4 C s 39 2.054400 2 C s 57 -1.665623 2 C dyz 10 1.441990 1 F s 300 -1.412190 11 F s 100 -1.369277 4 C pz 98 1.276133 4 C px 185 1.262380 7 C px 387 -1.265745 14 F s Vector 308 Occ=0.000000D+00 E= 3.383665D+00 MO Center= 2.3D-01, 1.4D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.938637 4 C s 275 -2.332959 10 C s 188 -2.082376 7 C s 272 -2.068814 10 C px 39 -1.922113 2 C s 300 1.881653 11 F s 271 1.554913 10 C s 466 -1.544920 17 H s 445 1.223787 16 F s 41 1.156420 2 C py Vector 309 Occ=0.000000D+00 E= 3.398566D+00 MO Center= 2.2D-02, -5.2D-02, 5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.988734 15 F s 275 1.738664 10 C s 39 -1.589323 2 C s 360 -1.534873 13 C py 188 -1.512249 7 C s 374 -1.482152 13 C dxz 271 -1.386442 10 C s 186 1.243565 7 C py 100 -1.127004 4 C pz 359 -1.125965 13 C px Vector 310 Occ=0.000000D+00 E= 3.430970D+00 MO Center= 1.1D-01, -6.2D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.147541 4 C s 358 2.556798 13 C s 184 -1.989983 7 C s 466 -1.888680 17 H s 242 -1.615190 9 F s 39 -1.598386 2 C s 387 -1.559744 14 F s 360 -1.472934 13 C py 187 -1.436489 7 C pz 300 -1.333099 11 F s Vector 311 Occ=0.000000D+00 E= 3.456605D+00 MO Center= -2.7D-02, -2.9D-02, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.452289 4 C s 126 -1.784552 5 F s 300 -1.552421 11 F s 39 -1.538394 2 C s 329 -1.440685 12 F s 213 -1.425310 8 F s 274 -1.394248 10 C pz 374 1.374173 13 C dxz 416 -1.339008 15 F s 35 1.314796 2 C s Vector 312 Occ=0.000000D+00 E= 3.460554D+00 MO Center= -1.3D+00, 6.6D-01, -6.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.915922 7 C s 466 -2.295734 17 H s 98 1.824541 4 C px 43 -1.807128 2 C s 97 1.748539 4 C s 41 -1.717440 2 C py 40 -1.501406 2 C px 14 1.290910 1 F s 56 1.178993 2 C dyy 53 1.071510 2 C dxx Vector 313 Occ=0.000000D+00 E= 3.465040D+00 MO Center= -7.2D-01, 4.7D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.836171 13 C s 55 1.924325 2 C dxz 155 -1.764496 6 F s 242 -1.573273 9 F s 100 -1.536673 4 C pz 445 -1.464111 16 F s 466 -1.438707 17 H s 202 -1.375316 7 C dyz 42 1.292646 2 C pz 10 -1.185047 1 F s Vector 314 Occ=0.000000D+00 E= 3.483175D+00 MO Center= -1.4D-01, 9.2D-02, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.239543 10 C s 373 2.325384 13 C dxy 101 -2.141346 4 C s 155 2.004621 6 F s 445 1.867825 16 F s 115 -1.556081 4 C dyz 358 -1.515612 13 C s 41 -1.505728 2 C py 359 1.488828 13 C px 362 -1.452837 13 C s Vector 315 Occ=0.000000D+00 E= 3.517620D+00 MO Center= 1.6D-01, -3.9D-02, 7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.169484 7 C s 101 -4.366586 4 C s 376 -2.488696 13 C dyz 273 -1.792796 10 C py 300 -1.709028 11 F s 358 1.710029 13 C s 272 1.622213 10 C px 374 1.524786 13 C dxz 387 -1.460291 14 F s 391 -1.382835 14 F s Vector 316 Occ=0.000000D+00 E= 3.528498D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.156316 10 C s 374 -2.378450 13 C dxz 362 -2.292267 13 C s 376 -1.993393 13 C dyz 271 1.621305 10 C s 361 -1.600847 13 C pz 267 -1.401398 10 C s 290 -1.374070 10 C dzz 373 1.341193 13 C dxy 360 1.293563 13 C py Vector 317 Occ=0.000000D+00 E= 3.558639D+00 MO Center= 5.3D-01, -1.8D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.397281 7 C s 358 4.471573 13 C s 361 -4.420845 13 C pz 275 -4.352596 10 C s 274 -3.522336 10 C pz 271 -2.496541 10 C s 272 1.909778 10 C px 377 1.894957 13 C dzz 287 1.690823 10 C dxz 101 -1.661523 4 C s Vector 318 Occ=0.000000D+00 E= 3.572964D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.667859 4 C s 188 -5.285958 7 C s 99 3.531568 4 C py 54 3.035762 2 C dxy 39 -2.551484 2 C s 41 2.526252 2 C py 275 1.946199 10 C s 43 -1.743808 2 C s 187 -1.442767 7 C pz 114 1.369106 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619294D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.464040 10 C s 185 3.191282 7 C px 187 2.861969 7 C pz 98 2.696778 4 C px 272 2.240892 10 C px 100 1.893475 4 C pz 111 1.807834 4 C dxx 97 1.695644 4 C s 200 1.695021 7 C dxz 274 1.632336 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630216D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.620865 2 C s 188 2.566594 7 C s 185 1.922352 7 C px 43 -1.891028 2 C s 272 1.712382 10 C px 273 -1.651322 10 C py 200 -1.558035 7 C dxz 329 1.504171 12 F s 98 1.457541 4 C px 112 -1.419919 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655520D+00 MO Center= -4.0D-02, -5.2D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.257189 4 C s 43 -3.561129 2 C s 184 -3.333395 7 C s 98 2.694589 4 C px 274 -2.560762 10 C pz 188 -2.546332 7 C s 112 2.463030 4 C dxy 287 2.246909 10 C dxz 186 -2.113479 7 C py 187 -2.005855 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670673D+00 MO Center= -6.1D-01, 4.0D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.117957 4 C s 39 3.852245 2 C s 184 -3.701896 7 C s 40 3.002048 2 C px 43 -2.591971 2 C s 68 -2.304375 3 F s 329 2.139398 12 F s 466 2.050019 17 H s 36 1.896052 2 C px 99 -1.894337 4 C py Vector 323 Occ=0.000000D+00 E= 3.681388D+00 MO Center= -2.4D-01, 6.3D-02, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.470743 7 C s 101 -2.818152 4 C s 274 2.251277 10 C pz 187 2.168763 7 C pz 287 -2.042255 10 C dxz 126 -2.015650 5 F s 115 -1.994544 4 C dyz 466 1.770103 17 H s 98 -1.653738 4 C px 10 -1.492082 1 F s Vector 324 Occ=0.000000D+00 E= 3.696461D+00 MO Center= 4.7D-02, -7.2D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.631365 10 C dyz 97 2.410558 4 C s 271 -2.353032 10 C s 185 1.955599 7 C px 115 -1.798669 4 C dyz 113 1.583941 4 C dxz 287 -1.583221 10 C dxz 98 1.570629 4 C px 199 1.397410 7 C dxy 112 1.338126 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703354D+00 MO Center= -1.9D-01, -1.6D-02, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.986226 4 C s 275 -5.645942 10 C s 112 2.481319 4 C dxy 43 -2.283191 2 C s 186 -2.206521 7 C py 362 2.070418 13 C s 286 -1.787491 10 C dxy 289 -1.745207 10 C dyz 115 1.617654 4 C dyz 246 1.454843 9 F s Vector 326 Occ=0.000000D+00 E= 3.718860D+00 MO Center= -2.9D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.168020 7 C s 113 -3.559058 4 C dxz 184 2.715451 7 C s 202 2.156454 7 C dyz 200 -2.048904 7 C dxz 275 -1.936865 10 C s 289 1.585269 10 C dyz 187 1.467271 7 C pz 199 1.407545 7 C dxy 43 -1.274394 2 C s Vector 327 Occ=0.000000D+00 E= 3.793593D+00 MO Center= 2.0D-01, -1.7D-01, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.922504 7 C s 275 -5.584675 10 C s 199 -2.802228 7 C dxy 198 -2.680571 7 C dxx 112 -2.309478 4 C dxy 289 2.225161 10 C dyz 290 2.183431 10 C dzz 300 -2.076866 11 F s 329 1.848656 12 F s 200 -1.797879 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822287D+00 MO Center= -6.7D-02, -9.8D-02, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.793793 8 F s 242 -3.756068 9 F s 186 2.782719 7 C py 200 -2.669029 7 C dxz 466 2.233503 17 H s 115 2.220167 4 C dyz 182 2.082049 7 C py 155 -2.025230 6 F s 201 -2.017195 7 C dyy 100 -1.947163 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883002D+00 MO Center= -1.2D-01, -1.3D-02, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.707623 2 C s 466 2.330564 17 H s 40 2.198424 2 C px 185 -2.045680 7 C px 242 1.986709 9 F s 358 -1.925699 13 C s 213 -1.795228 8 F s 126 1.756203 5 F s 99 -1.740286 4 C py 274 1.739612 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949671D+00 MO Center= -6.6D-01, 3.0D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.256213 13 C s 275 -3.137452 10 C s 43 2.980045 2 C s 188 -2.980869 7 C s 466 2.560759 17 H s 155 2.538399 6 F s 416 2.468170 15 F s 445 -2.296931 16 F s 126 -2.262680 5 F s 359 -2.122203 13 C px Vector 331 Occ=0.000000D+00 E= 4.001266D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.258918 3 F s 10 -4.258004 1 F s 275 -3.494465 10 C s 14 2.503061 1 F s 72 -2.423997 3 F s 362 2.364341 13 C s 329 -1.941428 12 F s 155 -1.857959 6 F s 271 1.822644 10 C s 38 1.787293 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036820D+00 MO Center= 2.0D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.545706 14 F s 445 -5.366267 16 F s 101 -4.660465 4 C s 275 -3.175701 10 C s 188 2.785430 7 C s 43 2.742571 2 C s 360 2.339273 13 C py 356 2.321765 13 C py 389 2.297266 14 F py 126 -2.025791 5 F s Vector 333 Occ=0.000000D+00 E= 4.048404D+00 MO Center= -1.3D+00, 7.1D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.737418 15 F s 10 3.334648 1 F s 271 -3.124003 10 C s 42 -3.061909 2 C pz 188 -2.013963 7 C s 387 -1.953996 14 F s 101 1.906489 4 C s 68 -1.771492 3 F s 445 -1.664161 16 F s 72 -1.492811 3 F s Vector 334 Occ=0.000000D+00 E= 4.052358D+00 MO Center= 2.5D-02, 3.2D-01, 9.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.011474 15 F s 445 -3.418521 16 F s 184 -2.723603 7 C s 68 2.634690 3 F s 300 2.201071 11 F s 358 -2.179658 13 C s 42 1.800488 2 C pz 387 -1.805384 14 F s 433 -1.568038 15 F dyy 359 -1.558255 13 C px Vector 335 Occ=0.000000D+00 E= 4.100900D+00 MO Center= -5.6D-01, -1.8D-01, -5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.033327 10 C s 155 4.765144 6 F s 126 -4.068255 5 F s 329 -3.845025 12 F s 213 3.310707 8 F s 362 3.292363 13 C s 97 -3.242514 4 C s 188 3.029609 7 C s 300 2.134547 11 F s 130 1.867117 5 F s Vector 336 Occ=0.000000D+00 E= 4.118835D+00 MO Center= -2.6D-02, 3.2D-01, -3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.594120 4 C s 242 -5.037635 9 F s 43 -4.110379 2 C s 188 -3.867208 7 C s 416 3.301969 15 F s 68 -3.038418 3 F s 97 -2.982811 4 C s 10 -2.956850 1 F s 329 2.894353 12 F s 300 -2.802747 11 F s Vector 337 Occ=0.000000D+00 E= 4.127742D+00 MO Center= -1.5D+00, 4.9D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.820835 2 C s 184 3.409889 7 C s 155 -2.210867 6 F s 101 1.907323 4 C s 199 -1.729378 7 C dxy 97 -1.684418 4 C s 53 -1.594544 2 C dxx 35 -1.550498 2 C s 112 -1.430329 4 C dxy 40 1.337608 2 C px Vector 338 Occ=0.000000D+00 E= 4.140678D+00 MO Center= 5.3D-01, -8.4D-02, 7.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.095740 7 C s 275 -5.092598 10 C s 300 -4.181959 11 F s 416 3.829138 15 F s 358 -3.612342 13 C s 39 -3.179898 2 C s 445 3.157563 16 F s 213 3.110974 8 F s 10 2.956997 1 F s 101 -2.950335 4 C s Vector 339 Occ=0.000000D+00 E= 4.187975D+00 MO Center= 2.0D-01, -1.9D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.911317 11 F s 155 -5.182447 6 F s 101 -4.263067 4 C s 387 3.576752 14 F s 68 -3.046941 3 F s 275 2.992119 10 C s 126 2.919340 5 F s 329 -2.571670 12 F s 100 -2.408162 4 C pz 272 -2.268298 10 C px Vector 340 Occ=0.000000D+00 E= 4.227060D+00 MO Center= 2.0D-01, -2.0D-01, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.997920 9 F s 213 4.617762 8 F s 358 4.366849 13 C s 97 4.030669 4 C s 43 3.624430 2 C s 445 -3.507158 16 F s 10 2.995103 1 F s 101 -2.772316 4 C s 387 -2.611484 14 F s 39 -2.379482 2 C s Vector 341 Occ=0.000000D+00 E= 4.254683D+00 MO Center= 3.5D-01, 1.9D-01, -8.1D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.466162 10 C s 68 -4.037939 3 F s 329 -3.957464 12 F s 300 -3.795970 11 F s 101 -3.760681 4 C s 155 -3.655690 6 F s 10 -3.472831 1 F s 39 2.814313 2 C s 97 2.520392 4 C s 213 -2.245584 8 F s Vector 342 Occ=0.000000D+00 E= 4.276193D+00 MO Center= 3.0D-01, -1.8D-01, 6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.092514 7 C s 97 -3.648950 4 C s 445 3.245431 16 F s 387 2.668906 14 F s 213 -2.585721 8 F s 275 -2.597754 10 C s 362 2.475694 13 C s 10 1.909898 1 F s 358 -1.797720 13 C s 130 1.747632 5 F s Vector 343 Occ=0.000000D+00 E= 4.285463D+00 MO Center= -3.4D-02, -2.3D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.143353 4 C s 97 3.228895 4 C s 329 3.017622 12 F s 184 -2.746738 7 C s 126 -2.420994 5 F s 43 -2.046904 2 C s 271 -2.051656 10 C s 188 -1.691180 7 C s 10 -1.497550 1 F s 358 1.375185 13 C s Vector 344 Occ=0.000000D+00 E= 4.313221D+00 MO Center= -1.1D-01, -5.2D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.621542 4 C s 126 6.211582 5 F s 184 -5.657934 7 C s 43 -5.042031 2 C s 213 4.295467 8 F s 271 4.146551 10 C s 97 -3.941668 4 C s 329 -3.789761 12 F s 188 -3.424660 7 C s 155 3.267236 6 F s Vector 345 Occ=0.000000D+00 E= 4.322804D+00 MO Center= -1.6D-01, 7.4D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.108114 10 C s 329 4.241570 12 F s 362 -4.231199 13 C s 242 4.046871 9 F s 271 -3.147170 10 C s 184 -2.694196 7 C s 300 2.634001 11 F s 126 -2.371877 5 F s 445 2.027022 16 F s 97 1.924780 4 C s Vector 346 Occ=0.000000D+00 E= 4.328961D+00 MO Center= -4.0D-02, -2.0D-01, 5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.179901 7 C s 184 -7.893290 7 C s 275 -6.081070 10 C s 242 5.011972 9 F s 101 -4.953994 4 C s 213 3.650082 8 F s 10 -3.271028 1 F s 445 -3.163809 16 F s 155 2.342527 6 F s 191 1.927948 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356411D+00 MO Center= 1.5D-01, -1.1D-01, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.910914 4 C s 275 -12.897687 10 C s 362 8.777423 13 C s 43 -8.411444 2 C s 188 -3.714784 7 C s 103 3.134780 4 C py 300 -3.001798 11 F s 126 2.897163 5 F s 304 2.720499 11 F s 155 2.649501 6 F s Vector 348 Occ=0.000000D+00 E= 4.368763D+00 MO Center= 4.3D-01, -8.3D-01, -8.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.681430 7 C s 275 -12.311458 10 C s 101 -11.644965 4 C s 213 4.995625 8 F s 217 -3.274156 8 F s 242 3.101947 9 F s 191 2.912548 7 C pz 271 -2.752025 10 C s 102 -2.648110 4 C px 246 -2.479053 9 F s Vector 349 Occ=0.000000D+00 E= 4.380897D+00 MO Center= 3.4D-01, -1.0D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.492438 7 C s 275 -3.925753 10 C s 271 3.610159 10 C s 300 -3.530410 11 F s 213 -2.961615 8 F s 242 2.905690 9 F s 97 -2.671838 4 C s 449 2.546700 16 F s 445 -2.533212 16 F s 101 2.395715 4 C s Vector 350 Occ=0.000000D+00 E= 4.406026D+00 MO Center= -7.0D-02, -9.5D-02, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.090132 10 C s 362 -4.298317 13 C s 242 -3.668217 9 F s 271 3.071335 10 C s 358 -3.014427 13 C s 43 -2.830233 2 C s 188 2.810990 7 C s 184 2.463916 7 C s 126 -2.223610 5 F s 97 2.211021 4 C s Vector 351 Occ=0.000000D+00 E= 4.418269D+00 MO Center= -6.1D-01, 2.8D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.169585 4 C s 43 -6.276722 2 C s 275 -6.069685 10 C s 97 3.526131 4 C s 188 2.965769 7 C s 329 -2.688906 12 F s 126 2.612398 5 F s 130 -2.549978 5 F s 39 -2.374363 2 C s 213 -2.132780 8 F s Vector 352 Occ=0.000000D+00 E= 4.429352D+00 MO Center= 4.3D-02, 3.0D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.124134 10 C s 362 -5.990737 13 C s 329 5.607353 12 F s 101 4.511434 4 C s 126 4.368636 5 F s 43 -4.113591 2 C s 333 -4.106464 12 F s 130 -3.384456 5 F s 184 -3.374884 7 C s 213 2.324023 8 F s Vector 353 Occ=0.000000D+00 E= 4.477755D+00 MO Center= -2.6D-01, 8.4D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.244927 2 C s 101 -2.350779 4 C s 271 -1.965662 10 C s 97 1.880654 4 C s 213 1.884050 8 F s 362 -1.717736 13 C s 39 1.664203 2 C s 181 -1.665396 7 C px 184 -1.643190 7 C s 358 -1.647674 13 C s Vector 354 Occ=0.000000D+00 E= 4.860407D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.756636 4 C s 43 -5.640083 2 C s 188 -2.555001 7 C s 184 1.531303 7 C s 36 -1.414277 2 C px 275 -1.408200 10 C s 103 1.366334 4 C py 467 1.348596 17 H s 469 -1.203898 17 H px 97 -1.016539 4 C s Vector 355 Occ=0.000000D+00 E= 6.302988D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.075730 7 C s 101 -2.216412 4 C s 278 1.989262 10 C pz 362 -1.814442 13 C s 275 -1.313665 10 C s 43 1.300342 2 C s 190 0.945908 7 C py 384 0.878943 14 F px 271 0.855483 10 C s 380 -0.708112 14 F px Vector 356 Occ=0.000000D+00 E= 6.312095D+00 MO Center= 3.0D-01, -4.8D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.739513 7 C s 275 -1.683594 10 C s 43 -1.335769 2 C s 103 0.863154 4 C py 189 -0.796544 7 C px 213 0.761115 8 F s 362 0.681400 13 C s 414 0.654555 15 F py 97 0.643698 4 C s 187 -0.627949 7 C pz Vector 357 Occ=0.000000D+00 E= 6.323112D+00 MO Center= -4.6D-01, 1.1D+00, -9.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.886997 7 C s 43 2.807534 2 C s 39 2.004186 2 C s 97 -1.524852 4 C s 101 -1.169292 4 C s 362 0.872073 13 C s 14 -0.862360 1 F s 67 0.832132 3 F pz 275 0.769636 10 C s 103 -0.761040 4 C py Vector 358 Occ=0.000000D+00 E= 6.332083D+00 MO Center= -3.5D-01, 2.5D-01, 1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.870440 2 C s 184 -1.038263 7 C s 72 -0.786582 3 F s 43 0.735774 2 C s 443 -0.717563 16 F py 188 -0.705547 7 C s 41 0.651808 2 C py 35 -0.579116 2 C s 439 0.573472 16 F py 14 -0.518334 1 F s Vector 359 Occ=0.000000D+00 E= 6.334487D+00 MO Center= 5.9D-01, -7.3D-02, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.127726 10 C s 362 -2.358691 13 C s 43 -1.678922 2 C s 97 -1.538135 4 C s 360 -1.161954 13 C py 189 -1.024149 7 C px 391 -1.003419 14 F s 449 0.909599 16 F s 188 0.900117 7 C s 414 -0.885313 15 F py Vector 360 Occ=0.000000D+00 E= 6.343130D+00 MO Center= 2.8D-02, 1.6D-01, 4.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.281875 7 C s 39 -2.276094 2 C s 275 -2.282397 10 C s 43 -1.965132 2 C s 102 -1.197834 4 C px 101 -1.151063 4 C s 278 1.113250 10 C pz 184 1.051184 7 C s 276 0.758883 10 C px 35 0.650480 2 C s Vector 361 Occ=0.000000D+00 E= 6.354495D+00 MO Center= 4.1D-01, 8.1D-02, 9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.630967 10 C s 362 -3.084045 13 C s 188 -2.915702 7 C s 358 -2.492139 13 C s 101 2.175070 4 C s 184 1.451157 7 C s 43 -1.398441 2 C s 365 0.919199 13 C pz 449 0.882885 16 F s 39 -0.873427 2 C s Vector 362 Occ=0.000000D+00 E= 6.365927D+00 MO Center= -5.6D-01, 4.3D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.201262 10 C s 101 -3.842663 4 C s 189 -3.035015 7 C px 278 -1.876708 10 C pz 191 -1.797120 7 C pz 102 -1.515376 4 C px 97 1.258394 4 C s 188 -1.221978 7 C s 39 -1.176988 2 C s 358 1.175830 13 C s Vector 363 Occ=0.000000D+00 E= 6.380489D+00 MO Center= 1.1D-01, 9.9D-02, 7.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.487322 4 C s 188 -3.778873 7 C s 102 1.583244 4 C px 189 1.242994 7 C px 358 1.157424 13 C s 43 -1.046364 2 C s 184 0.995953 7 C s 97 -0.789801 4 C s 39 0.778097 2 C s 7 0.723496 1 F px Vector 364 Occ=0.000000D+00 E= 6.398177D+00 MO Center= -1.7D-01, 2.1D-01, 3.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.330527 10 C s 101 -2.396301 4 C s 188 -1.628238 7 C s 449 -1.110097 16 F s 359 -1.005664 13 C px 191 -0.990709 7 C pz 362 -0.935082 13 C s 271 -0.921481 10 C s 189 -0.861762 7 C px 358 0.840482 13 C s Vector 365 Occ=0.000000D+00 E= 6.399921D+00 MO Center= 4.9D-01, -6.9D-02, 8.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.560840 4 C s 188 -2.773069 7 C s 97 -2.045753 4 C s 362 -1.970820 13 C s 39 1.770335 2 C s 275 1.221204 10 C s 358 -1.213248 13 C s 272 -0.900508 10 C px 43 -0.856498 2 C s 391 0.858848 14 F s Vector 366 Occ=0.000000D+00 E= 6.404575D+00 MO Center= 2.2D-01, 1.6D-01, 9.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.989360 7 C s 101 2.845362 4 C s 275 2.319292 10 C s 271 -1.618775 10 C s 362 -1.280294 13 C s 43 -1.102380 2 C s 360 -1.080163 13 C py 391 -0.906573 14 F s 189 0.866575 7 C px 329 0.773760 12 F s Vector 367 Occ=0.000000D+00 E= 6.410959D+00 MO Center= -1.3D-01, -7.5D-02, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.297858 13 C s 101 2.078827 4 C s 271 -1.803453 10 C s 275 1.768237 10 C s 188 -1.738460 7 C s 43 -1.073805 2 C s 354 -0.925672 13 C s 420 -0.811396 15 F s 391 -0.756971 14 F s 184 0.752634 7 C s Vector 368 Occ=0.000000D+00 E= 6.415785D+00 MO Center= 1.4D-01, -4.2D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.604633 10 C s 101 2.421953 4 C s 188 -1.992326 7 C s 43 -1.154028 2 C s 184 -0.991278 7 C s 217 -0.957340 8 F s 362 -0.947342 13 C s 187 -0.882831 7 C pz 186 -0.848615 7 C py 449 -0.785138 16 F s Vector 369 Occ=0.000000D+00 E= 6.422902D+00 MO Center= -3.8D-01, -2.8D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.878752 4 C s 188 -2.578498 7 C s 102 1.506636 4 C px 43 -1.001121 2 C s 362 -0.968688 13 C s 189 0.905412 7 C px 271 -0.884556 10 C s 130 -0.863534 5 F s 152 -0.844583 6 F px 358 0.705064 13 C s Vector 370 Occ=0.000000D+00 E= 6.435786D+00 MO Center= 2.7D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.160473 7 C s 362 -1.942471 13 C s 101 1.632468 4 C s 43 -1.491211 2 C s 184 -1.419614 7 C s 333 -1.312370 12 F s 273 1.181540 10 C py 130 -1.162112 5 F s 100 1.150845 4 C pz 275 0.971332 10 C s Vector 371 Occ=0.000000D+00 E= 6.446536D+00 MO Center= 3.0D-01, -2.8D-01, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.475217 10 C s 188 3.427600 7 C s 97 1.743013 4 C s 101 -1.720804 4 C s 271 1.672398 10 C s 362 1.240744 13 C s 187 -1.218705 7 C pz 217 -1.055018 8 F s 186 -1.008368 7 C py 246 -0.997333 9 F s Vector 372 Occ=0.000000D+00 E= 6.456709D+00 MO Center= 5.8D-01, -3.3D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.031434 13 C s 362 1.495064 13 C s 275 1.313538 10 C s 333 -1.251967 12 F s 354 -1.241831 13 C s 272 1.178193 10 C px 449 -1.163492 16 F s 246 -1.147026 9 F s 43 -1.087217 2 C s 242 -1.035409 9 F s Vector 373 Occ=0.000000D+00 E= 6.463648D+00 MO Center= -3.1D-02, 2.6D-01, 8.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.066237 4 C s 43 -2.960958 2 C s 39 2.201419 2 C s 275 -2.067443 10 C s 362 2.055456 13 C s 103 1.536612 4 C py 97 -1.482172 4 C s 271 1.338181 10 C s 99 -1.158697 4 C py 272 -1.010442 10 C px Vector 374 Occ=0.000000D+00 E= 6.505360D+00 MO Center= -6.5D-01, 2.3D-01, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.885345 4 C s 188 -4.514619 7 C s 275 3.810016 10 C s 184 2.544858 7 C s 362 -1.870913 13 C s 43 -1.491126 2 C s 445 1.332736 16 F s 272 1.127570 10 C px 155 -1.084560 6 F s 102 1.068834 4 C px Vector 375 Occ=0.000000D+00 E= 6.517100D+00 MO Center= -7.5D-01, -3.4D-01, -3.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.085139 7 C s 101 -4.160607 4 C s 275 -3.096378 10 C s 97 3.072143 4 C s 184 -2.753406 7 C s 271 2.365147 10 C s 39 -2.182269 2 C s 358 -1.151331 13 C s 191 1.116265 7 C pz 189 -1.057189 7 C px Vector 376 Occ=0.000000D+00 E= 6.529202D+00 MO Center= 7.6D-01, 1.1D-01, -4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.191498 10 C s 188 -1.949983 7 C s 97 -1.451138 4 C s 101 -1.421629 4 C s 159 1.234972 6 F s 186 1.208816 7 C py 185 1.175426 7 C px 217 1.063277 8 F s 43 0.994633 2 C s 271 -0.966047 10 C s Vector 377 Occ=0.000000D+00 E= 6.544366D+00 MO Center= -6.2D-01, -2.1D-01, -7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.515193 4 C s 362 -3.340103 13 C s 43 -3.275316 2 C s 188 3.168289 7 C s 97 3.009595 4 C s 275 2.509978 10 C s 217 -2.128800 8 F s 130 -1.823295 5 F s 39 1.554456 2 C s 184 1.536484 7 C s Vector 378 Occ=0.000000D+00 E= 6.559246D+00 MO Center= 6.6D-01, -1.9D-01, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.544395 10 C s 362 -5.314961 13 C s 184 3.126762 7 C s 188 2.907653 7 C s 246 -1.804297 9 F s 278 1.800227 10 C pz 271 1.767377 10 C s 333 -1.688848 12 F s 242 -1.563146 9 F s 187 -1.480274 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575402D+00 MO Center= -4.8D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.501449 4 C s 184 -3.510897 7 C s 188 -3.324579 7 C s 101 2.890584 4 C s 271 -2.866358 10 C s 275 -2.656605 10 C s 189 1.844056 7 C px 39 1.742089 2 C s 304 1.572289 11 F s 43 1.446988 2 C s Vector 380 Occ=0.000000D+00 E= 6.583099D+00 MO Center= 1.2D+00, -3.1D-02, -2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.946139 10 C s 188 -7.459873 7 C s 271 4.951312 10 C s 184 -4.181698 7 C s 101 3.491831 4 C s 362 -3.032242 13 C s 333 -1.601820 12 F s 304 -1.558054 11 F s 267 -1.381801 10 C s 191 -1.132307 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618810D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.266636 4 C s 43 -5.354508 2 C s 39 -4.871203 2 C s 97 3.943885 4 C s 103 1.392867 4 C py 358 1.207924 13 C s 14 1.193206 1 F s 35 1.109851 2 C s 184 1.098701 7 C s 186 1.102692 7 C py Vector 382 Occ=0.000000D+00 E= 6.741547D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.234088 7 C s 275 -1.960171 10 C s 271 -1.561460 10 C s 101 1.473647 4 C s 184 1.471935 7 C s 97 1.247979 4 C s 43 -1.219846 2 C s 9 1.002863 1 F pz 39 -0.947213 2 C s 5 -0.744656 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782157D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.529567 4 C s 385 -1.116010 14 F py 97 1.082714 4 C s 188 -0.969699 7 C s 360 0.842110 13 C py 381 0.824124 14 F py 356 -0.673147 13 C py 273 -0.650934 10 C py 391 0.636831 14 F s 442 0.629620 16 F px Vector 384 Occ=0.000000D+00 E= 6.819293D+00 MO Center= 2.4D-01, -4.2D-01, -4.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.885816 4 C pz 273 -0.778460 10 C py 329 0.690341 12 F s 211 -0.685408 8 F py 297 -0.645162 11 F px 290 0.635228 10 C dzz 185 -0.605797 7 C px 155 0.587806 6 F s 104 0.581902 4 C pz 154 -0.576069 6 F pz Vector 385 Occ=0.000000D+00 E= 6.829714D+00 MO Center= 5.0D-01, -3.6D-02, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.991829 7 C s 184 1.959221 7 C s 358 -1.380048 13 C s 362 -1.187300 13 C s 442 -0.997021 16 F px 101 -0.980692 4 C s 180 -0.935606 7 C s 271 0.890971 10 C s 355 -0.875557 13 C px 186 -0.869254 7 C py Vector 386 Occ=0.000000D+00 E= 6.877177D+00 MO Center= 1.4D-03, -5.8D-02, -2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.839152 7 C s 101 -2.893554 4 C s 275 -2.340625 10 C s 43 1.011797 2 C s 184 0.959170 7 C s 115 -0.813408 4 C dyz 297 -0.695446 11 F px 186 0.670471 7 C py 200 0.661385 7 C dxz 276 0.657009 10 C px Vector 387 Occ=0.000000D+00 E= 6.936061D+00 MO Center= 5.6D-01, -4.1D-01, -3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.192637 2 C s 358 -1.008625 13 C s 211 0.912799 8 F py 288 0.743958 10 C dyy 99 0.737517 4 C py 241 -0.733222 9 F pz 362 0.712893 13 C s 327 0.707963 12 F py 190 -0.703247 7 C py 97 0.672519 4 C s Vector 388 Occ=0.000000D+00 E= 8.668395D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.542494 13 C s 271 -9.825963 10 C s 184 3.356266 7 C s 354 3.282465 13 C s 372 -3.053330 13 C dxx 375 -3.058194 13 C dyy 377 -2.999848 13 C dzz 366 -2.500525 13 C dxx 369 -2.499131 13 C dyy 371 -2.455598 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677242D+00 MO Center= -3.8D-02, -3.3D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.385421 7 C s 97 -8.939880 4 C s 358 -4.377882 13 C s 271 -3.835801 10 C s 180 2.812482 7 C s 203 -2.788273 7 C dzz 198 -2.751886 7 C dxx 201 -2.730063 7 C dyy 39 2.417523 2 C s 195 -2.226041 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700175D+00 MO Center= -1.1D+00, 6.3D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.508048 2 C s 97 -6.350570 4 C s 271 4.635800 10 C s 184 -4.226282 7 C s 35 3.341868 2 C s 53 -2.987758 2 C dxx 58 -2.842246 2 C dzz 56 -2.822131 2 C dyy 358 2.693711 13 C s 101 -2.529633 4 C s Vector 391 Occ=0.000000D+00 E= 8.722348D+00 MO Center= -5.8D-01, 2.7D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.507166 4 C s 271 -5.606436 10 C s 39 5.367872 2 C s 358 -3.555228 13 C s 35 3.196388 2 C s 93 2.698932 4 C s 267 -2.252554 10 C s 101 -2.149646 4 C s 354 -2.043822 13 C s 114 -2.031872 4 C dyy Vector 392 Occ=0.000000D+00 E= 8.772465D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.566002 7 C s 271 6.339596 10 C s 97 4.402593 4 C s 180 3.292788 7 C s 267 3.064943 10 C s 93 2.560375 4 C s 192 -1.937896 7 C dxx 197 -1.916551 7 C dzz 198 -1.917653 7 C dxx 203 -1.892714 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983903D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.572180 4 C s 188 -1.272467 7 C s 275 1.074408 10 C s 397 -0.950450 14 F dxz 39 -0.885582 2 C s 457 0.763918 16 F dyz 271 0.654435 10 C s 428 -0.615103 15 F dyz 426 0.584164 15 F dxz 101 0.550054 4 C s Vector 394 Occ=0.000000D+00 E= 8.992541D+00 MO Center= 8.1D-01, -7.4D-01, 1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.793438 4 C s 428 -0.727988 15 F dyz 188 0.707500 7 C s 39 -0.591255 2 C s 395 0.551884 14 F dxx 425 0.542128 15 F dxy 400 -0.526818 14 F dzz 251 -0.519671 9 F dxy 223 0.495069 8 F dxz 43 -0.453712 2 C s Vector 395 Occ=0.000000D+00 E= 9.008148D+00 MO Center= 4.4D-02, -6.7D-03, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.241393 2 C s 188 -1.174434 7 C s 358 -1.048039 13 C s 184 -0.878785 7 C s 457 0.843406 16 F dyz 97 -0.681162 4 C s 454 0.615354 16 F dxy 425 0.603885 15 F dxy 14 -0.568069 1 F s 271 0.570163 10 C s Vector 396 Occ=0.000000D+00 E= 9.009677D+00 MO Center= 3.3D-01, 1.3D-01, 5.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.810804 2 C s 78 -0.631088 3 F dxz 425 0.585691 15 F dxy 312 -0.554260 11 F dyz 358 0.530600 13 C s 254 0.386064 9 F dyz 184 -0.367303 7 C s 20 -0.360030 1 F dxz 273 0.361648 10 C py 428 -0.360636 15 F dyz Vector 397 Occ=0.000000D+00 E= 9.010008D+00 MO Center= -1.1D+00, -2.5D-01, -8.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.229621 7 C s 97 1.156678 4 C s 39 -0.933240 2 C s 101 0.762785 4 C s 136 -0.672392 5 F dxz 138 0.665553 5 F dyz 167 0.612128 6 F dyz 184 -0.553734 7 C s 187 -0.547565 7 C pz 165 -0.480519 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020774D+00 MO Center= 7.7D-01, 1.3D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.213088 13 C s 39 1.161277 2 C s 312 -0.917960 11 F dyz 97 0.865342 4 C s 188 0.859665 7 C s 339 0.847213 12 F dxz 362 -0.755204 13 C s 275 0.575578 10 C s 213 0.547956 8 F s 254 -0.445841 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023877D+00 MO Center= -1.2D-01, -9.3D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.940225 7 C s 101 -0.813768 4 C s 251 0.779090 9 F dxy 39 -0.648409 2 C s 126 -0.627584 5 F s 358 -0.536321 13 C s 271 -0.529398 10 C s 275 -0.521029 10 C s 78 0.492299 3 F dxz 329 -0.472119 12 F s Vector 400 Occ=0.000000D+00 E= 9.025913D+00 MO Center= 1.0D+00, -3.0D-01, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.025846 4 C s 223 0.741059 8 F dxz 312 -0.692912 11 F dyz 188 0.600367 7 C s 275 0.568694 10 C s 362 -0.568399 13 C s 425 -0.494438 15 F dxy 426 0.486634 15 F dxz 35 0.481563 2 C s 339 0.422838 12 F dxz Vector 401 Occ=0.000000D+00 E= 9.067911D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.837359 10 C s 80 0.603408 3 F dyz 362 0.539363 13 C s 39 -0.491866 2 C s 77 0.488155 3 F dxy 72 0.469565 3 F s 101 -0.463391 4 C s 285 -0.461477 10 C dxx 19 -0.456546 1 F dxy 14 -0.442130 1 F s Vector 402 Occ=0.000000D+00 E= 9.082929D+00 MO Center= -3.2D-01, -2.5D-01, -5.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.053373 10 C s 358 0.817309 13 C s 135 0.587195 5 F dxy 251 -0.532876 9 F dxy 39 -0.482327 2 C s 164 -0.464176 6 F dxy 362 -0.456391 13 C s 267 0.450435 10 C s 136 0.446734 5 F dxz 187 -0.447451 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087389D+00 MO Center= -9.9D-02, 6.2D-01, -5.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.193211 10 C s 275 1.031891 10 C s 101 0.763344 4 C s 77 0.744257 3 F dxy 43 -0.738456 2 C s 19 -0.592149 1 F dxy 80 0.592196 3 F dyz 39 0.588067 2 C s 362 -0.564322 13 C s 180 -0.556039 7 C s Vector 404 Occ=0.000000D+00 E= 9.098030D+00 MO Center= 5.2D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.917005 14 F dxy 397 0.855599 14 F dxz 39 -0.599280 2 C s 180 0.547187 7 C s 454 -0.470547 16 F dxy 402 -0.464835 14 F dxy 271 0.442478 10 C s 403 -0.442546 14 F dxz 428 -0.413045 15 F dyz 358 -0.390506 13 C s Vector 405 Occ=0.000000D+00 E= 9.106044D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.971671 7 C s 39 0.936295 2 C s 455 -0.686044 16 F dxz 101 0.658552 4 C s 275 -0.641948 10 C s 180 -0.560036 7 C s 271 -0.558332 10 C s 362 0.522069 13 C s 339 0.502229 12 F dxz 77 -0.486795 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114185D+00 MO Center= -9.5D-01, 3.7D-01, -3.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.627994 13 C s 97 -0.895436 4 C s 184 0.839307 7 C s 19 0.810377 1 F dxy 180 -0.681281 7 C s 43 0.604591 2 C s 185 -0.517221 7 C px 466 0.489234 17 H s 333 -0.448491 12 F s 188 -0.443891 7 C s Vector 407 Occ=0.000000D+00 E= 9.119185D+00 MO Center= -5.8D-01, 2.5D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.168068 4 C s 19 -0.935206 1 F dxy 164 -0.791435 6 F dxy 362 -0.738749 13 C s 275 0.722673 10 C s 358 -0.662509 13 C s 271 0.534839 10 C s 77 -0.508003 3 F dxy 254 0.498741 9 F dyz 25 0.487531 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126149D+00 MO Center= 6.1D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.598111 4 C s 358 -1.518659 13 C s 271 1.330537 10 C s 93 0.666537 4 C s 354 0.622120 13 C s 184 0.573568 7 C s 362 -0.569305 13 C s 189 0.540949 7 C px 372 0.495009 13 C dxx 360 0.473469 13 C py Vector 409 Occ=0.000000D+00 E= 9.133830D+00 MO Center= -2.6D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.298097 10 C s 101 1.059293 4 C s 362 -0.749411 13 C s 338 -0.716142 12 F dxy 188 -0.708522 7 C s 43 -0.622238 2 C s 39 -0.618236 2 C s 97 -0.577323 4 C s 223 -0.515415 8 F dxz 130 0.496434 5 F s Vector 410 Occ=0.000000D+00 E= 9.140757D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.446794 10 C s 186 -0.734517 7 C py 43 0.726486 2 C s 309 -0.709397 11 F dxy 251 0.677056 9 F dxy 252 0.642219 9 F dxz 362 -0.620055 13 C s 39 0.605884 2 C s 225 0.603094 8 F dyz 273 0.530515 10 C py Vector 411 Occ=0.000000D+00 E= 9.148214D+00 MO Center= 4.5D-01, -2.5D-01, 8.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.357438 13 C s 354 -0.895493 13 C s 184 -0.834459 7 C s 97 0.773020 4 C s 271 -0.661091 10 C s 164 -0.640794 6 F dxy 188 0.635932 7 C s 339 -0.585411 12 F dxz 43 -0.560647 2 C s 35 -0.535592 2 C s Vector 412 Occ=0.000000D+00 E= 9.149820D+00 MO Center= -4.1D-01, 3.2D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.265382 4 C s 39 -0.811096 2 C s 77 -0.651321 3 F dxy 43 -0.647481 2 C s 93 -0.627304 4 C s 35 0.576556 2 C s 114 -0.524331 4 C dyy 20 0.499582 1 F dxz 19 -0.468919 1 F dxy 165 -0.431524 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162274D+00 MO Center= -6.2D-01, 7.6D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.671257 4 C s 39 -1.305047 2 C s 97 1.142770 4 C s 43 -0.686595 2 C s 358 0.659320 13 C s 42 -0.611442 2 C pz 184 0.585556 7 C s 338 -0.579088 12 F dxy 19 -0.555747 1 F dxy 188 -0.536204 7 C s Vector 414 Occ=0.000000D+00 E= 9.173679D+00 MO Center= 2.2D-01, -2.4D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.849582 10 C s 267 -1.223324 10 C s 275 1.187044 10 C s 39 0.690183 2 C s 333 -0.587697 12 F s 304 -0.558762 11 F s 288 -0.518774 10 C dyy 285 -0.515720 10 C dxx 425 0.481916 15 F dxy 458 0.470842 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183626D+00 MO Center= -3.4D-01, 1.1D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.808983 7 C s 97 -1.450285 4 C s 100 -1.041156 4 C pz 358 -0.920474 13 C s 101 0.796185 4 C s 180 -0.745215 7 C s 273 0.701042 10 C py 188 -0.643532 7 C s 275 0.588849 10 C s 309 -0.571249 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186941D+00 MO Center= 1.8D-01, 7.4D-02, -3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.338766 7 C s 271 -1.909506 10 C s 97 -1.442185 4 C s 180 -1.447892 7 C s 201 -0.810316 7 C dyy 198 -0.779019 7 C dxx 203 -0.764816 7 C dzz 272 0.739993 10 C px 339 0.685427 12 F dxz 312 0.660750 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216087D+00 MO Center= 1.5D-01, -4.3D-02, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.920628 2 C s 358 -1.757086 13 C s 271 -1.532768 10 C s 97 1.360905 4 C s 186 -0.896725 7 C py 275 -0.825690 10 C s 187 0.761992 7 C pz 254 -0.716494 9 F dyz 35 -0.700900 2 C s 53 -0.631004 2 C dxx Vector 418 Occ=0.000000D+00 E= 9.222784D+00 MO Center= 2.6D-01, -5.6D-01, -9.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.758344 10 C s 188 2.357682 7 C s 97 2.338337 4 C s 223 0.964467 8 F dxz 101 -0.876171 4 C s 267 -0.841181 10 C s 155 -0.821729 6 F s 358 -0.743047 13 C s 100 -0.731211 4 C pz 93 -0.724483 4 C s Vector 419 Occ=0.000000D+00 E= 9.225953D+00 MO Center= 6.0D-02, -1.2D-01, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.447877 10 C s 97 -1.885796 4 C s 358 -1.497262 13 C s 101 1.163845 4 C s 275 -1.007416 10 C s 267 -0.933750 10 C s 242 0.840956 9 F s 93 0.782641 4 C s 213 -0.771976 8 F s 186 -0.758211 7 C py Vector 420 Occ=0.000000D+00 E= 9.242096D+00 MO Center= 5.1D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.730155 4 C s 271 -1.737148 10 C s 184 -1.639733 7 C s 275 -0.909635 10 C s 457 0.851359 16 F dyz 359 -0.738676 13 C px 399 -0.720467 14 F dyz 420 0.604729 15 F s 180 0.585501 7 C s 267 0.546223 10 C s Vector 421 Occ=0.000000D+00 E= 9.259446D+00 MO Center= 7.4D-01, -1.7D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.047994 7 C s 275 0.924458 10 C s 455 0.847050 16 F dxz 428 0.745856 15 F dyz 329 0.686825 12 F s 188 -0.611033 7 C s 396 0.583425 14 F dxy 399 -0.571043 14 F dyz 300 -0.544786 11 F s 454 -0.517541 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.298941D+00 MO Center= -9.7D-01, 9.3D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.704313 2 C s 97 1.648963 4 C s 271 -1.145171 10 C s 93 -0.730031 4 C s 78 0.716112 3 F dxz 80 -0.706787 3 F dyz 275 0.694265 10 C s 40 0.649834 2 C px 184 -0.632184 7 C s 20 -0.602531 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307123D+00 MO Center= -1.1D+00, 2.4D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.129199 10 C s 184 -1.587217 7 C s 97 1.232700 4 C s 358 -1.182806 13 C s 20 -0.696681 1 F dxz 267 -0.582616 10 C s 225 0.557365 8 F dyz 180 0.540896 7 C s 19 -0.516929 1 F dxy 167 -0.478549 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318718D+00 MO Center= 1.8D-01, -9.7D-03, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.607773 7 C s 274 0.692126 10 C pz 39 -0.651638 2 C s 341 -0.623267 12 F dyz 271 -0.597717 10 C s 180 -0.566908 7 C s 97 -0.549837 4 C s 187 0.541926 7 C pz 310 -0.527616 11 F dxz 20 0.520941 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340352D+00 MO Center= 4.4D-01, 2.0D-01, -4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.095254 7 C s 97 1.014966 4 C s 341 -0.900975 12 F dyz 362 0.621223 13 C s 347 0.583156 12 F dyz 358 -0.540322 13 C s 225 0.529657 8 F dyz 180 0.524298 7 C s 310 0.522678 11 F dxz 101 -0.512268 4 C s Vector 426 Occ=0.000000D+00 E= 9.373888D+00 MO Center= 2.7D-01, -3.6D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.258609 7 C s 271 1.605389 10 C s 39 -1.567042 2 C s 358 -1.104987 13 C s 180 -0.983825 7 C s 310 0.843737 11 F dxz 267 -0.790334 10 C s 35 0.648841 2 C s 43 -0.577687 2 C s 399 -0.561614 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426939D+00 MO Center= 7.6D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.559655 10 C s 184 -2.173217 7 C s 97 -1.502388 4 C s 39 1.264764 2 C s 267 -1.163844 10 C s 180 1.032126 7 C s 310 -0.714602 11 F dxz 399 -0.675278 14 F dyz 358 0.640945 13 C s 198 0.559756 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431833D+00 MO Center= 6.6D-02, 2.8D-01, -6.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.300712 10 C s 101 -1.171397 4 C s 184 -1.161415 7 C s 275 0.894050 10 C s 188 0.868039 7 C s 185 0.718861 7 C px 289 0.720853 10 C dyz 55 0.646318 2 C dxz 267 -0.612444 10 C s 310 0.596483 11 F dxz Vector 429 Occ=0.000000D+00 E= 9.456176D+00 MO Center= 7.1D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115552 4 C s 358 1.189022 13 C s 184 -1.144507 7 C s 222 -1.035955 8 F dxy 341 -0.962202 12 F dyz 93 -0.890812 4 C s 271 -0.866065 10 C s 228 0.711243 8 F dxy 347 0.663424 12 F dyz 188 0.604335 7 C s Vector 430 Occ=0.000000D+00 E= 9.514771D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.749363 7 C s 275 -1.249546 10 C s 115 1.109411 4 C dyz 113 -0.840376 4 C dxz 39 -0.734972 2 C s 57 0.692332 2 C dyz 199 0.676527 7 C dxy 271 0.663102 10 C s 200 -0.645987 7 C dxz 55 -0.587560 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550047D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.026599 4 C s 39 -1.946636 2 C s 188 1.931380 7 C s 184 -1.906448 7 C s 101 -1.198793 4 C s 358 -0.990159 13 C s 271 0.925348 10 C s 116 -0.871940 4 C dzz 58 0.770950 2 C dzz 165 -0.771670 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580963D+00 MO Center= 4.5D-01, 4.3D-01, -5.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.867831 10 C s 271 -1.158875 10 C s 358 1.130819 13 C s 101 -1.123560 4 C s 97 0.950239 4 C s 188 -0.862289 7 C s 286 -0.859715 10 C dxy 338 0.837566 12 F dxy 184 0.752943 7 C s 39 -0.739832 2 C s Vector 433 Occ=0.000000D+00 E= 9.604237D+00 MO Center= -1.5D-02, 2.6D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.587087 4 C s 39 -1.170124 2 C s 338 -0.807609 12 F dxy 271 -0.769258 10 C s 286 0.767925 10 C dxy 225 -0.747313 8 F dyz 202 0.682992 7 C dyz 112 -0.665452 4 C dxy 344 0.623601 12 F dxy 54 -0.610211 2 C dxy Vector 434 Occ=0.000000D+00 E= 9.607686D+00 MO Center= -4.2D-01, -2.8D-01, -7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.171679 4 C s 200 1.009088 7 C dxz 112 -0.896108 4 C dxy 113 0.829620 4 C dxz 93 -0.767836 4 C s 202 -0.737627 7 C dyz 225 0.699470 8 F dyz 289 -0.697160 10 C dyz 39 -0.618692 2 C s 101 -0.568240 4 C s Vector 435 Occ=0.000000D+00 E= 9.657339D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.333296 13 C s 373 -1.305532 13 C dxy 396 0.934016 14 F dxy 416 0.913135 15 F s 372 -0.859812 13 C dxx 402 -0.748679 14 F dxy 290 0.720952 10 C dzz 287 0.677434 10 C dxz 426 -0.623782 15 F dxz 419 -0.586745 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674364D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.209640 13 C dyz 455 1.017486 16 F dxz 289 0.857625 10 C dyz 399 -0.855607 14 F dyz 461 -0.854533 16 F dxz 445 0.820516 16 F s 387 -0.809567 14 F s 184 0.759896 7 C s 287 -0.728103 10 C dxz 405 0.714457 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737375D+00 MO Center= -6.2D-02, -5.0D-02, 5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.618926 13 C s 184 2.765610 7 C s 271 -2.367863 10 C s 275 2.237478 10 C s 97 -1.642674 4 C s 39 1.552141 2 C s 362 -1.501918 13 C s 101 -1.318820 4 C s 375 -1.324022 13 C dyy 445 1.248314 16 F s Vector 438 Occ=0.000000D+00 E= 9.756701D+00 MO Center= -5.7D-01, 2.7D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.750948 13 C s 39 -2.933343 2 C s 275 2.065027 10 C s 97 1.507347 4 C s 271 -1.463742 10 C s 362 -1.352861 13 C s 375 -1.328335 13 C dyy 68 -1.272872 3 F s 372 -1.261747 13 C dxx 101 -1.148280 4 C s Vector 439 Occ=0.000000D+00 E= 9.775794D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.061887 1 F s 68 -1.645962 3 F s 101 1.648484 4 C s 42 -1.625708 2 C pz 100 -1.257836 4 C pz 38 -1.148290 2 C pz 22 -1.114824 1 F dyz 57 -1.112688 2 C dyz 188 1.117015 7 C s 43 -1.102807 2 C s Vector 440 Occ=0.000000D+00 E= 9.798458D+00 MO Center= 1.8D-01, -2.2D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -1.921156 11 F s 275 1.851726 10 C s 362 -1.675108 13 C s 188 1.637119 7 C s 155 -1.619052 6 F s 126 1.436955 5 F s 100 -1.257333 4 C pz 43 -1.192644 2 C s 242 -1.168839 9 F s 329 1.127718 12 F s Vector 441 Occ=0.000000D+00 E= 9.805078D+00 MO Center= 6.2D-01, 3.4D-01, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.793022 12 F s 273 -1.940877 10 C py 126 -1.491654 5 F s 331 -1.458359 12 F py 242 1.359510 9 F s 213 -1.325726 8 F s 186 -1.263681 7 C py 333 1.261014 12 F s 100 1.238218 4 C pz 416 1.189115 15 F s Vector 442 Occ=0.000000D+00 E= 9.818839D+00 MO Center= 6.5D-02, -6.4D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.550417 10 C s 126 2.091884 5 F s 300 1.727806 11 F s 416 1.483516 15 F s 272 -1.250929 10 C px 100 -1.242478 4 C pz 285 -1.151717 10 C dxx 184 -1.114671 7 C s 101 -1.051270 4 C s 288 -1.036940 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835983D+00 MO Center= 1.9D-01, -9.5D-01, -8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.920511 8 F s 186 2.336639 7 C py 271 -1.878441 10 C s 39 -1.799559 2 C s 97 1.724988 4 C s 242 -1.625080 9 F s 215 1.508342 8 F py 155 1.391251 6 F s 201 -1.200652 7 C dyy 101 -1.177508 4 C s Vector 444 Occ=0.000000D+00 E= 9.850344D+00 MO Center= -9.6D-02, -4.5D-01, 4.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.819209 4 C s 155 1.841115 6 F s 387 1.754965 14 F s 360 1.577403 13 C py 445 -1.095353 16 F s 116 -1.074720 4 C dzz 68 1.064182 3 F s 300 -1.049889 11 F s 271 -0.993233 10 C s 389 0.987477 14 F py Vector 445 Occ=0.000000D+00 E= 9.857709D+00 MO Center= 6.9D-01, -2.0D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.400889 7 C s 242 2.648649 9 F s 358 -2.124750 13 C s 416 -1.948543 15 F s 187 1.695737 7 C pz 359 1.700505 13 C px 203 -1.360451 7 C dzz 449 1.294634 16 F s 101 -1.285376 4 C s 43 1.252209 2 C s Vector 446 Occ=0.000000D+00 E= 9.868267D+00 MO Center= 4.2D-01, -4.0D-01, 3.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.137020 7 C s 213 -1.707342 8 F s 184 -1.677024 7 C s 445 1.671769 16 F s 271 1.563436 10 C s 242 -1.254971 9 F s 300 1.229998 11 F s 362 -1.074069 13 C s 39 0.997920 2 C s 186 -0.994697 7 C py Vector 447 Occ=0.000000D+00 E= 9.877799D+00 MO Center= 7.2D-01, -2.3D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.478879 10 C s 97 -2.244385 4 C s 275 -2.205652 10 C s 300 1.915614 11 F s 387 1.808098 14 F s 329 1.481155 12 F s 155 -1.339594 6 F s 285 -1.334475 10 C dxx 272 -1.291925 10 C px 358 -1.267091 13 C s Vector 448 Occ=0.000000D+00 E= 2.298575D+01 MO Center= -8.2D-01, 1.1D+00, -4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.461951 10 C s 64 5.402624 3 F s 101 -4.752584 4 C s 6 -4.192299 1 F s 188 4.144441 7 C s 68 3.754303 3 F s 10 -3.016227 1 F s 383 2.885691 14 F s 362 2.652041 13 C s 43 2.415179 2 C s Vector 449 Occ=0.000000D+00 E= 2.302419D+01 MO Center= 1.2D+00, 4.5D-02, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.843877 15 F s 416 5.094156 15 F s 441 -3.760055 16 F s 424 -2.765523 15 F dxx 427 -2.751849 15 F dyy 429 -2.762634 15 F dzz 445 -2.748271 16 F s 275 -2.672880 10 C s 296 2.343257 11 F s 433 -2.341323 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305843D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.564119 14 F s 101 -5.004799 4 C s 387 4.185652 14 F s 441 -3.380574 16 F s 64 -2.655598 3 F s 6 2.585294 1 F s 445 -2.458181 16 F s 412 -2.410277 15 F s 395 -2.249894 14 F dxx 398 -2.254733 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317012D+01 MO Center= -1.9D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.440487 6 F s 296 4.287548 11 F s 155 4.229844 6 F s 188 -3.458125 7 C s 300 3.327246 11 F s 64 -2.926086 3 F s 101 2.868185 4 C s 122 -2.318103 5 F s 163 -2.208571 6 F dxx 168 -2.213228 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324089D+01 MO Center= 4.7D-02, -8.8D-03, -9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.903037 9 F s 242 4.375888 9 F s 209 -3.784607 8 F s 6 3.525587 1 F s 213 -3.416105 8 F s 43 2.743870 2 C s 10 2.596129 1 F s 64 2.357051 3 F s 250 -2.028685 9 F dxx 253 -2.026681 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327163D+01 MO Center= 3.2D-01, 2.6D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.559739 11 F s 300 4.007307 11 F s 64 3.318121 3 F s 325 -3.145413 12 F s 329 -2.775938 12 F s 43 2.660129 2 C s 68 2.653512 3 F s 122 2.612364 5 F s 151 -2.603782 6 F s 126 2.479846 5 F s Vector 454 Occ=0.000000D+00 E= 2.330343D+01 MO Center= -1.9D-01, -1.5D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.897300 1 F s 383 3.551267 14 F s 275 -3.518357 10 C s 209 3.497365 8 F s 10 3.325455 1 F s 213 3.164518 8 F s 441 3.168996 16 F s 387 2.903065 14 F s 362 2.685727 13 C s 445 2.559579 16 F s Vector 455 Occ=0.000000D+00 E= 2.337567D+01 MO Center= -1.6D-03, -7.9D-02, 6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.857375 16 F s 445 4.047211 16 F s 238 3.316758 9 F s 383 3.187211 14 F s 242 3.073248 9 F s 6 -3.006026 1 F s 362 2.686500 13 C s 387 2.679246 14 F s 10 -2.390008 1 F s 209 -2.298186 8 F s Vector 456 Occ=0.000000D+00 E= 2.348540D+01 MO Center= -2.4D-02, -6.0D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.607905 7 C s 101 -10.573582 4 C s 275 -7.709186 10 C s 209 4.135276 8 F s 122 -3.994201 5 F s 238 3.766542 9 F s 126 -3.490817 5 F s 213 3.437728 8 F s 242 3.072617 9 F s 325 -2.812563 12 F s Vector 457 Occ=0.000000D+00 E= 2.351817D+01 MO Center= -3.0D-01, -1.9D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -10.949057 10 C s 101 10.796766 4 C s 43 -6.591344 2 C s 122 5.031101 5 F s 126 4.763278 5 F s 362 4.056141 13 C s 325 -3.841326 12 F s 188 3.565479 7 C s 329 -3.574957 12 F s 151 3.110325 6 F s Vector 458 Occ=0.000000D+00 E= 2.355247D+01 MO Center= 6.6D-01, 1.2D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.134994 7 C s 275 7.024508 10 C s 362 -6.384492 13 C s 325 4.872514 12 F s 329 4.685193 12 F s 184 -3.939722 7 C s 209 3.694826 8 F s 213 3.694569 8 F s 242 3.323512 9 F s 238 3.298133 9 F s Vector 459 Occ=0.000000D+00 E= 3.558675D+01 MO Center= -8.1D-01, 3.3D-01, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.698684 2 C s 97 6.793114 4 C s 184 6.137193 7 C s 271 3.364382 10 C s 35 3.334746 2 C s 358 3.309745 13 C s 31 -3.014813 2 C s 93 2.286639 4 C s 56 -2.270962 2 C dyy 53 -2.243200 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579090D+01 MO Center= 1.0D-01, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.025535 10 C s 39 -7.902380 2 C s 358 6.266482 13 C s 184 3.785876 7 C s 263 -2.842425 10 C s 267 2.653406 10 C s 97 -2.586516 4 C s 290 -2.577374 10 C dzz 31 2.538920 2 C s 354 2.484527 13 C s Vector 461 Occ=0.000000D+00 E= 3.601045D+01 MO Center= -2.6D-01, -7.5D-02, 2.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.267741 13 C s 97 -8.835558 4 C s 39 8.215602 2 C s 184 -3.802810 7 C s 350 -3.061137 13 C s 375 -2.885307 13 C dyy 377 -2.886299 13 C dzz 372 -2.855366 13 C dxx 89 2.530251 4 C s 111 2.442769 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635702D+01 MO Center= -3.1D-01, -1.8D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.690672 4 C s 358 8.246466 13 C s 184 -6.785520 7 C s 39 -5.468844 2 C s 271 -5.276350 10 C s 89 -3.155683 4 C s 116 -3.012798 4 C dzz 114 -2.943740 4 C dyy 111 -2.906113 4 C dxx 93 2.416264 4 C s Vector 463 Occ=0.000000D+00 E= 3.638731D+01 MO Center= 6.0D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.334099 7 C s 271 -11.959067 10 C s 358 4.727537 13 C s 39 -3.293700 2 C s 176 -3.242557 7 C s 97 -3.196819 4 C s 201 -3.149660 7 C dyy 198 -3.121191 7 C dxx 203 -3.080774 7 C dzz 263 3.062917 10 C s Vector 464 Occ=0.000000D+00 E= 8.517486D+01 MO Center= -8.0D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.944062 10 C s 101 4.181502 4 C s 64 -3.515724 3 F s 188 -3.528699 7 C s 68 -3.414520 3 F s 60 2.854451 3 F s 6 2.683811 1 F s 10 2.673460 1 F s 362 -2.540645 13 C s 2 -2.195006 1 F s Vector 465 Occ=0.000000D+00 E= 8.529511D+01 MO Center= 1.0D+00, 6.9D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.086400 15 F s 412 3.900357 15 F s 275 -3.250626 10 C s 408 -3.190321 15 F s 445 -2.651013 16 F s 441 -2.571383 16 F s 437 2.109364 16 F s 188 2.093611 7 C s 407 2.088108 15 F s 300 1.725160 11 F s Vector 466 Occ=0.000000D+00 E= 8.542216D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.141093 4 C s 387 -3.769036 14 F s 383 -3.565762 14 F s 379 2.920986 14 F s 43 -2.165570 2 C s 416 2.032830 15 F s 445 2.041983 16 F s 441 2.011838 16 F s 412 1.931337 15 F s 378 -1.909166 14 F s Vector 467 Occ=0.000000D+00 E= 8.579416D+01 MO Center= -2.3D-01, -2.5D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.747230 6 F s 151 3.407180 6 F s 300 2.899559 11 F s 147 -2.788817 6 F s 296 2.643770 11 F s 188 -2.525015 7 C s 292 -2.163350 11 F s 101 1.957280 4 C s 146 1.815308 6 F s 68 -1.794729 3 F s Vector 468 Occ=0.000000D+00 E= 8.610570D+01 MO Center= -2.4D-01, 3.8D-01, -7.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.466719 9 F s 43 3.329355 2 C s 10 2.775581 1 F s 238 2.705023 9 F s 6 2.610583 1 F s 68 2.405078 3 F s 213 -2.343622 8 F s 234 -2.269783 9 F s 64 2.120455 3 F s 2 -2.104026 1 F s Vector 469 Occ=0.000000D+00 E= 8.620483D+01 MO Center= 4.6D-01, 3.9D-02, -2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.582310 11 F s 296 2.851881 11 F s 329 -2.559173 12 F s 43 2.414807 2 C s 292 -2.375243 11 F s 155 -2.196909 6 F s 126 2.126186 5 F s 325 -2.016664 12 F s 68 1.966869 3 F s 213 1.908610 8 F s Vector 470 Occ=0.000000D+00 E= 8.636350D+01 MO Center= -1.1D-01, -2.2D-01, 2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.922857 10 C s 213 -3.267974 8 F s 10 -3.088743 1 F s 362 -2.630309 13 C s 6 -2.556391 1 F s 209 -2.524107 8 F s 387 -2.230097 14 F s 188 -2.159940 7 C s 2 2.110908 1 F s 205 2.111012 8 F s Vector 471 Occ=0.000000D+00 E= 8.654959D+01 MO Center= 1.8D-01, -2.1D-01, 8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.992226 16 F s 441 3.399084 16 F s 242 3.058599 9 F s 362 2.961020 13 C s 437 -2.773796 16 F s 387 2.479684 14 F s 238 2.361542 9 F s 188 2.254950 7 C s 383 2.126544 14 F s 234 -1.970441 9 F s Vector 472 Occ=0.000000D+00 E= 8.691999D+01 MO Center= -2.8D-02, -5.9D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.224008 7 C s 101 -10.212499 4 C s 275 -7.600667 10 C s 126 -3.136485 5 F s 213 3.018500 8 F s 209 2.626165 8 F s 242 2.601952 9 F s 122 -2.543502 5 F s 238 2.326893 9 F s 329 -2.166245 12 F s Vector 473 Occ=0.000000D+00 E= 8.706677D+01 MO Center= -2.0D-01, -9.8D-02, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.173698 10 C s 101 10.740816 4 C s 43 -6.100501 2 C s 362 4.264042 13 C s 126 4.230470 5 F s 329 -3.575515 12 F s 122 3.147980 5 F s 188 2.713311 7 C s 325 -2.714698 12 F s 118 -2.623777 5 F s Vector 474 Occ=0.000000D+00 E= 8.722112D+01 MO Center= 5.6D-01, -6.3D-03, -3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.656178 7 C s 362 -5.739841 13 C s 275 5.677214 10 C s 329 4.070037 12 F s 184 -3.881430 7 C s 213 3.529471 8 F s 242 3.288086 9 F s 325 2.919156 12 F s 43 -2.829772 2 C s 333 -2.535893 12 F s center of mass -------------- x = 0.03729743 y = -0.00393176 z = 0.03282407 moments of inertia (a.u.) ------------------ 3448.064939201013 320.552368256932 -779.641245523970 320.552368256932 3949.077742777858 224.090524643836 -779.641245523970 224.090524643836 2948.017104865092 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.681075 -1.147408 -1.147408 1.613740 1 0 1 0 0.112125 -0.300434 -0.300434 0.712994 1 0 0 1 -0.075469 -1.320883 -1.320883 2.566298 2 2 0 0 -60.282493 -449.536728 -449.536728 838.790962 2 1 1 0 -1.534796 79.310683 79.310683 -160.156163 2 1 0 1 1.948550 -189.632708 -189.632708 381.213966 2 0 2 0 -65.691909 -324.897102 -324.897102 584.102295 2 0 1 1 -0.616450 54.825694 54.825694 -110.267837 2 0 0 2 -65.189023 -564.642447 -564.642447 1064.095871 Line search: step= 1.00 grad=-4.4D-06 hess= 1.5D-06 energy= -1289.819264 mode=accept new step= 1.00 predicted energy= -1289.819264 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 16 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58472697 1.81769994 0.14686857 2 C 6.0000 -1.72901828 1.18988972 -1.04122735 3 F 9.0000 -1.07801945 1.89574013 -1.99242927 4 C 6.0000 -1.17802463 -0.25049970 -0.96789865 5 F 9.0000 -1.81709522 -0.88570737 0.04180448 6 F 9.0000 -1.53691636 -0.84900061 -2.13139135 7 C 6.0000 0.35721695 -0.50045291 -0.82258950 8 F 9.0000 0.52651205 -1.84036280 -0.82206593 9 F 9.0000 0.95727583 0.00530325 -1.92046844 10 C 6.0000 1.14922923 0.07530198 0.39890415 11 F 9.0000 2.42499118 -0.33485981 0.23283378 12 F 9.0000 1.11974714 1.42054560 0.34134680 13 C 6.0000 0.72532595 -0.35440442 1.83592569 14 F 9.0000 0.66566857 -1.68343646 1.93656089 15 F 9.0000 1.63703523 0.10162832 2.69783185 16 F 9.0000 -0.45950730 0.16172642 2.16152571 17 H 1.0000 -2.78910300 1.13480241 -1.29241351 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.1265589992 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6137403187 0.7129935520 2.5662978074 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 355.4 Time prior to 1st pass: 355.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192640808 -2.78D+03 2.35D-06 8.14D-07 357.3 d= 0,ls=0.0,diis 2 -1289.8192639867 9.41D-08 1.48D-06 2.17D-06 359.1 Total DFT energy = -1289.819263986668 One electron energy = -4755.560553449900 Coulomb energy = 2119.282279931582 Exchange-Corr. energy = -142.667549467511 Nuclear repulsion energy = 1489.126558999160 Numeric. integr. density = 130.000008738286 Total iterative time = 3.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475962D+01 MO Center= -4.6D-01, 1.6D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028096 16 F s Vector 2 Occ=2.000000D+00 E=-2.475959D+01 MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027505 14 F s Vector 3 Occ=2.000000D+00 E=-2.475768D+01 MO Center= 1.6D+00, 1.0D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466895 15 F s 416 0.026385 15 F s 275 -0.026172 10 C s Vector 4 Occ=2.000000D+00 E=-2.475707D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466691 12 F s 275 0.056508 10 C s 329 0.031932 12 F s 362 -0.028488 13 C s Vector 5 Occ=2.000000D+00 E=-2.475607D+01 MO Center= -1.8D+00, -8.9D-01, 4.2D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057891 4 C s 126 0.031647 5 F s 43 -0.028794 2 C s Vector 6 Occ=2.000000D+00 E=-2.475414D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042399 10 C s 300 0.029767 11 F s Vector 7 Occ=2.000000D+00 E=-2.475322D+01 MO Center= 5.3D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466714 8 F s 188 0.052636 7 C s 213 0.031702 8 F s Vector 8 Occ=2.000000D+00 E=-2.475275D+01 MO Center= 9.6D-01, 5.3D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051918 7 C s 242 0.031619 9 F s Vector 9 Occ=2.000000D+00 E=-2.475266D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466787 6 F s 101 0.045377 4 C s 155 0.029536 6 F s Vector 10 Occ=2.000000D+00 E=-2.474135D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027113 1 F s Vector 11 Occ=2.000000D+00 E=-2.474098D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466888 3 F s 68 0.026142 3 F s Vector 12 Occ=2.000000D+00 E=-1.047926D+01 MO Center= 7.3D-01, -3.5D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100066 13 C s 377 -0.026057 13 C dzz 375 -0.025312 13 C dyy 372 -0.025066 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042382D+01 MO Center= 1.1D+00, 5.5D-02, 3.6D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.555506 10 C s 263 0.445043 10 C s 175 0.105713 7 C s 271 0.100427 10 C s 176 0.084779 7 C s 290 -0.027061 10 C dzz 285 -0.025638 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042334D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.555483 7 C s 176 0.444967 7 C s 262 -0.105780 10 C s 184 0.100032 7 C s 263 -0.084641 10 C s 198 -0.026422 7 C dxx 203 -0.025857 7 C dzz 201 -0.025300 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041643D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452982 4 C s 97 0.105887 4 C s 111 -0.027055 4 C dxx 114 -0.026865 4 C dyy 116 -0.026246 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039497D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453141 2 C s 39 0.091763 2 C s Vector 17 Occ=2.000000D+00 E=-1.368322D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280288 16 F s 383 0.275471 14 F s 412 0.275261 15 F s 445 0.216804 16 F s 387 0.213730 14 F s 354 0.210322 13 C s 416 0.207690 15 F s 325 0.098130 12 F s 296 0.097458 11 F s 437 -0.094580 16 F s Vector 18 Occ=2.000000D+00 E=-1.341366D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241733 9 F s 209 0.239749 8 F s 213 0.199387 8 F s 242 0.200257 9 F s 151 0.195384 6 F s 122 0.188658 5 F s 155 0.161559 6 F s 126 0.156290 5 F s 180 0.151156 7 C s 296 0.150174 11 F s Vector 19 Occ=2.000000D+00 E=-1.326564D+00 MO Center= 6.7D-02, 3.4D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263526 12 F s 296 -0.255289 11 F s 122 0.249569 5 F s 151 0.226467 6 F s 329 -0.206088 12 F s 300 -0.200828 11 F s 126 0.197181 5 F s 155 0.181125 6 F s 101 0.142210 4 C s 267 -0.127857 10 C s Vector 20 Occ=2.000000D+00 E=-1.312546D+00 MO Center= 1.4D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.264160 8 F s 238 0.236415 9 F s 325 -0.217120 12 F s 6 -0.204542 1 F s 213 0.195660 8 F s 64 -0.185956 3 F s 242 0.181025 9 F s 329 -0.158987 12 F s 10 -0.155415 1 F s 296 -0.149509 11 F s Vector 21 Occ=2.000000D+00 E=-1.304714D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.306223 3 F s 6 0.300450 1 F s 68 0.226287 3 F s 10 0.222698 1 F s 122 -0.210194 5 F s 151 -0.171474 6 F s 126 -0.153757 5 F s 238 0.138160 9 F s 35 0.123924 2 C s 155 -0.122235 6 F s Vector 22 Occ=2.000000D+00 E=-1.278861D+00 MO Center= 4.1D-01, -4.0D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.397166 16 F s 383 -0.335523 14 F s 445 0.278407 16 F s 387 -0.230550 14 F s 296 -0.177179 11 F s 325 0.152088 12 F s 437 -0.131421 16 F s 300 -0.124677 11 F s 379 0.110802 14 F s 329 0.105700 12 F s Vector 23 Occ=2.000000D+00 E=-1.274244D+00 MO Center= 1.1D+00, -3.3D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.470566 15 F s 416 0.328664 15 F s 383 -0.284439 14 F s 387 -0.203699 14 F s 441 -0.162316 16 F s 408 -0.155298 15 F s 445 -0.114852 16 F s 275 -0.106728 10 C s 407 -0.100927 15 F s 379 0.094161 14 F s Vector 24 Occ=2.000000D+00 E=-1.268484D+00 MO Center= -1.5D-01, -6.0D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.276975 6 F s 209 -0.260103 8 F s 238 0.235298 9 F s 122 -0.228033 5 F s 155 0.207596 6 F s 213 -0.193461 8 F s 242 0.178518 9 F s 126 -0.167659 5 F s 296 -0.156952 11 F s 325 0.140162 12 F s Vector 25 Occ=2.000000D+00 E=-1.264700D+00 MO Center= 4.9D-01, 9.6D-03, 9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.324257 11 F s 325 -0.282538 12 F s 300 0.232325 11 F s 151 0.228644 6 F s 122 -0.204457 5 F s 329 -0.204734 12 F s 441 0.182582 16 F s 155 0.156328 6 F s 126 -0.146138 5 F s 445 0.130156 16 F s Vector 26 Occ=2.000000D+00 E=-1.261076D+00 MO Center= 2.9D-01, -5.6D-01, -9.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.324324 9 F s 209 0.317928 8 F s 242 -0.236762 9 F s 213 0.233355 8 F s 122 -0.205953 5 F s 151 0.188743 6 F s 325 0.177160 12 F s 296 -0.155232 11 F s 126 -0.153141 5 F s 155 0.139762 6 F s Vector 27 Occ=2.000000D+00 E=-1.249214D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399855 3 F s 6 0.393836 1 F s 68 -0.276589 3 F s 10 0.274851 1 F s 151 0.134699 6 F s 60 0.131696 3 F s 2 -0.129880 1 F s 122 -0.128901 5 F s 155 0.098999 6 F s 126 -0.097555 5 F s Vector 28 Occ=2.000000D+00 E=-8.604920D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288618 7 C s 267 0.266404 10 C s 93 0.242737 4 C s 275 -0.194686 10 C s 101 -0.153138 4 C s 43 0.149010 2 C s 362 0.147968 13 C s 354 0.136235 13 C s 209 -0.121491 8 F s 35 0.120204 2 C s Vector 29 Occ=2.000000D+00 E=-8.215806D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275367 4 C s 267 -0.253648 10 C s 35 0.241095 2 C s 354 -0.218506 13 C s 101 -0.183449 4 C s 275 0.175649 10 C s 151 -0.119856 6 F s 296 0.108136 11 F s 122 -0.105210 5 F s 155 -0.102651 6 F s Vector 30 Occ=2.000000D+00 E=-7.756691D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.322460 7 C s 180 0.294140 7 C s 35 -0.253995 2 C s 354 -0.249043 13 C s 362 0.200747 13 C s 238 -0.114660 9 F s 209 -0.113134 8 F s 270 -0.111819 10 C pz 213 -0.104511 8 F s 412 0.104076 15 F s Vector 31 Occ=2.000000D+00 E=-7.338068D-01 MO Center= 4.1D-02, -3.1D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.463061 10 C s 101 -0.346571 4 C s 362 -0.314699 13 C s 354 0.241596 13 C s 43 0.219729 2 C s 267 -0.200806 10 C s 35 -0.199564 2 C s 93 0.182998 4 C s 181 -0.123895 7 C px 412 -0.099038 15 F s Vector 32 Occ=2.000000D+00 E=-6.961937D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451939 7 C s 101 0.416028 4 C s 275 0.345633 10 C s 93 -0.170366 4 C s 180 0.168004 7 C s 362 -0.155147 13 C s 43 -0.149661 2 C s 354 0.141393 13 C s 267 -0.137715 10 C s 35 0.127554 2 C s Vector 33 Occ=2.000000D+00 E=-6.635979D-01 MO Center= -4.4D-04, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.282617 4 C s 188 -0.255046 7 C s 275 0.200060 10 C s 43 -0.188248 2 C s 270 0.132224 10 C pz 357 -0.117633 13 C pz 94 0.111887 4 C px 35 0.109919 2 C s 125 0.108611 5 F pz 93 -0.107301 4 C s Vector 34 Occ=2.000000D+00 E=-6.539391D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.200833 7 C s 362 -0.194596 13 C s 275 0.149959 10 C s 413 0.133910 15 F px 415 0.116536 15 F pz 268 -0.113347 10 C px 412 0.112377 15 F s 357 -0.111524 13 C pz 327 0.107256 12 F py 416 0.106761 15 F s Vector 35 Occ=2.000000D+00 E=-6.515161D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.332473 7 C s 275 -0.277209 10 C s 442 0.188140 16 F px 327 -0.142107 12 F py 446 0.141289 16 F px 385 -0.137066 14 F py 356 0.133270 13 C py 438 0.130884 16 F px 355 -0.124143 13 C px 445 -0.123501 16 F s Vector 36 Occ=2.000000D+00 E=-6.407173D-01 MO Center= -3.1D-01, -4.2D-01, -2.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401573 4 C s 43 -0.280278 2 C s 211 -0.162564 8 F py 125 0.132655 5 F pz 215 -0.128839 8 F py 97 0.127216 4 C s 385 0.125006 14 F py 442 -0.120823 16 F px 182 0.115624 7 C py 207 -0.112926 8 F py Vector 37 Occ=2.000000D+00 E=-6.340325D-01 MO Center= -1.3D-01, 1.6D-01, -1.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.338540 7 C s 275 -0.328170 10 C s 9 -0.129483 1 F pz 37 0.129965 2 C py 184 0.129564 7 C s 95 -0.117787 4 C py 39 -0.116488 2 C s 385 0.116051 14 F py 13 -0.104976 1 F pz 356 -0.098151 13 C py Vector 38 Occ=2.000000D+00 E=-6.309419D-01 MO Center= -3.9D-01, -1.9D-01, 7.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.180682 4 C s 96 -0.153170 4 C pz 154 0.117665 6 F pz 153 0.115348 6 F py 413 0.115001 15 F px 123 -0.108811 5 F px 355 -0.104961 13 C px 415 0.103093 15 F pz 92 -0.101565 4 C pz 416 0.101077 15 F s Vector 39 Occ=2.000000D+00 E=-6.131881D-01 MO Center= -2.8D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221599 10 C s 67 0.126436 3 F pz 124 -0.110199 5 F py 183 0.110386 7 C pz 327 0.109507 12 F py 154 0.107210 6 F pz 38 -0.104627 2 C pz 362 -0.103052 13 C s 68 -0.101135 3 F s 43 -0.097876 2 C s Vector 40 Occ=2.000000D+00 E=-6.088224D-01 MO Center= 6.8D-01, 2.5D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225862 11 F px 301 0.166158 11 F px 293 0.155749 11 F px 268 -0.154585 10 C px 327 -0.135484 12 F py 101 -0.134314 4 C s 300 0.125456 11 F s 275 0.115942 10 C s 43 0.110373 2 C s 264 -0.102385 10 C px Vector 41 Occ=2.000000D+00 E=-6.013189D-01 MO Center= -6.7D-02, -1.1D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.229458 4 C s 241 -0.183988 9 F pz 211 0.183036 8 F py 188 -0.145724 7 C s 9 0.137200 1 F pz 245 -0.134979 9 F pz 275 -0.132741 10 C s 182 -0.131024 7 C py 215 0.130754 8 F py 237 -0.126990 9 F pz Vector 42 Occ=2.000000D+00 E=-5.893547D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193085 2 C px 67 0.169192 3 F pz 7 0.153326 1 F px 43 -0.150028 2 C s 71 0.134652 3 F pz 32 0.130517 2 C px 11 0.129731 1 F px 39 -0.129276 2 C s 211 0.125181 8 F py 188 -0.119807 7 C s Vector 43 Occ=2.000000D+00 E=-5.872266D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198028 7 C s 9 -0.176323 1 F pz 38 0.164077 2 C pz 65 0.141416 3 F px 154 0.142060 6 F pz 275 -0.140135 10 C s 8 -0.131886 1 F py 13 -0.132062 1 F pz 96 -0.127716 4 C pz 5 -0.121262 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288103D-01 MO Center= 1.2D+00, -9.0D-02, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.341351 10 C s 188 -0.260565 7 C s 101 0.200814 4 C s 326 0.194906 12 F px 362 -0.180778 13 C s 330 0.171421 12 F px 415 -0.163034 15 F pz 298 0.160018 11 F py 302 0.137830 11 F py 322 0.136704 12 F px Vector 45 Occ=2.000000D+00 E=-5.221684D-01 MO Center= 4.1D-03, -4.1D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.205632 4 C s 444 0.170204 16 F pz 299 0.160345 11 F pz 43 -0.154316 2 C s 152 -0.154988 6 F px 448 0.153822 16 F pz 239 -0.142668 9 F px 123 -0.140721 5 F px 303 0.139532 11 F pz 127 -0.129160 5 F px Vector 46 Occ=2.000000D+00 E=-5.152875D-01 MO Center= 8.9D-02, -3.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.498662 7 C s 101 -0.325424 4 C s 275 -0.223103 10 C s 384 -0.194801 14 F px 444 0.167403 16 F pz 388 -0.163492 14 F px 328 0.146296 12 F pz 278 0.141557 10 C pz 448 0.141121 16 F pz 380 -0.135704 14 F px Vector 47 Occ=2.000000D+00 E=-5.148577D-01 MO Center= 7.1D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.220782 14 F pz 275 -0.195455 10 C s 414 -0.185512 15 F py 443 -0.186031 16 F py 390 0.183512 14 F pz 418 -0.156747 15 F py 447 -0.155101 16 F py 382 0.153738 14 F pz 444 -0.135890 16 F pz 188 0.134547 7 C s Vector 48 Occ=2.000000D+00 E=-5.066593D-01 MO Center= -2.2D-01, -2.3D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191900 14 F px 153 0.170132 6 F py 388 0.164571 14 F px 157 0.147388 6 F py 8 0.138520 1 F py 380 0.134088 14 F px 12 0.122127 1 F py 149 0.118388 6 F py 124 0.113349 5 F py 212 0.110771 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014964D-01 MO Center= -5.0D-02, 3.0D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412869 4 C s 188 -0.402552 7 C s 328 0.236773 12 F pz 189 0.210707 7 C px 332 0.209493 12 F pz 102 0.179339 4 C px 324 0.165658 12 F pz 124 -0.158386 5 F py 123 0.135687 5 F px 8 -0.134228 1 F py Vector 50 Occ=2.000000D+00 E=-4.927848D-01 MO Center= 1.2D-01, 7.6D-02, 8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.268217 7 C s 101 -0.195385 4 C s 66 -0.160130 3 F py 210 0.154465 8 F px 328 -0.146024 12 F pz 70 -0.140735 3 F py 214 0.130087 8 F px 332 -0.129061 12 F pz 443 -0.113040 16 F py 62 -0.111767 3 F py Vector 51 Occ=2.000000D+00 E=-4.875590D-01 MO Center= -8.4D-01, -4.0D-01, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.489725 10 C s 188 -0.401478 7 C s 101 0.333722 4 C s 362 -0.253962 13 C s 123 -0.198012 5 F px 152 0.193496 6 F px 153 -0.177967 6 F py 127 -0.175129 5 F px 156 0.163357 6 F px 157 -0.154817 6 F py Vector 52 Occ=2.000000D+00 E=-4.846244D-01 MO Center= 6.0D-01, -1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.555685 4 C s 43 -0.307342 2 C s 299 -0.226877 11 F pz 239 -0.217421 9 F px 275 -0.203097 10 C s 303 -0.198683 11 F pz 243 -0.189169 9 F px 295 -0.158480 11 F pz 235 -0.152090 9 F px 444 -0.145339 16 F pz Vector 53 Occ=2.000000D+00 E=-4.803038D-01 MO Center= 1.9D-01, -5.7D-02, 6.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375537 10 C s 188 -0.296777 7 C s 386 -0.163423 14 F pz 413 -0.158762 15 F px 390 -0.150886 14 F pz 414 -0.141403 15 F py 212 0.140649 8 F pz 216 0.129593 8 F pz 417 -0.128719 15 F px 43 -0.127625 2 C s Vector 54 Occ=2.000000D+00 E=-4.740567D-01 MO Center= 4.2D-01, -2.9D-01, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.249970 10 C s 210 0.210295 8 F px 188 -0.182119 7 C s 214 0.179832 8 F px 362 -0.151299 13 C s 443 0.149458 16 F py 206 0.146722 8 F px 447 0.129810 16 F py 239 -0.128965 9 F px 386 0.125659 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715419D-01 MO Center= -1.1D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188437 1 F px 275 0.182252 10 C s 11 0.163932 1 F px 413 0.163152 15 F px 65 -0.150508 3 F px 417 0.138586 15 F px 69 -0.134049 3 F px 3 0.131558 1 F px 299 -0.123909 11 F pz 444 0.122144 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657293D-01 MO Center= -3.2D-02, -3.1D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.365863 7 C s 152 -0.154384 6 F px 210 0.149319 8 F px 156 -0.136188 6 F px 153 -0.134768 6 F py 241 -0.134194 9 F pz 101 -0.128378 4 C s 214 0.128834 8 F px 326 0.126615 12 F px 157 -0.120870 6 F py Vector 57 Occ=2.000000D+00 E=-4.638494D-01 MO Center= 5.1D-01, -2.2D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.227543 11 F py 302 0.202390 11 F py 275 -0.183869 10 C s 188 0.176684 7 C s 414 -0.165949 15 F py 294 0.158785 11 F py 152 0.149806 6 F px 418 -0.146367 15 F py 125 -0.134663 5 F pz 156 0.135264 6 F px Vector 58 Occ=2.000000D+00 E=-4.578165D-01 MO Center= 5.7D-01, -2.6D-01, -5.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.193728 9 F py 101 0.191255 4 C s 326 0.189495 12 F px 330 0.172510 12 F px 244 -0.171642 9 F py 298 -0.155075 11 F py 210 -0.136201 8 F px 302 -0.136555 11 F py 236 -0.135201 9 F py 322 0.132788 12 F px Vector 59 Occ=2.000000D+00 E=-4.575643D-01 MO Center= 1.2D-01, 1.5D-01, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481304 10 C s 188 -0.200243 7 C s 212 -0.197929 8 F pz 362 -0.186129 13 C s 240 0.178647 9 F py 216 -0.174920 8 F pz 326 0.169663 12 F px 244 0.157365 9 F py 101 0.151532 4 C s 330 0.150339 12 F px Vector 60 Occ=2.000000D+00 E=-4.531208D-01 MO Center= 2.6D-01, -2.8D-02, 6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.230176 7 C s 101 0.218533 4 C s 384 0.187268 14 F px 414 0.170614 15 F py 388 0.167394 14 F px 443 -0.156180 16 F py 418 0.152104 15 F py 447 -0.143261 16 F py 66 -0.138350 3 F py 380 0.130444 14 F px Vector 61 Occ=2.000000D+00 E=-4.502736D-01 MO Center= -4.5D-01, 1.6D-01, 9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.258480 4 C s 188 -0.193377 7 C s 275 0.163832 10 C s 362 -0.157119 13 C s 414 0.140752 15 F py 444 -0.135064 16 F pz 418 0.126756 15 F py 65 0.124441 3 F px 212 0.124496 8 F pz 448 -0.121684 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468699D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221781 3 F pz 8 0.203885 1 F py 71 -0.194839 3 F pz 9 -0.184692 1 F pz 12 0.182573 1 F py 13 -0.160393 1 F pz 63 -0.153651 3 F pz 4 0.142922 1 F py 66 -0.142183 3 F py 153 -0.133021 6 F py Vector 63 Occ=2.000000D+00 E=-4.302692D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.195673 10 C s 7 0.157689 1 F px 239 -0.144476 9 F px 101 -0.141811 4 C s 11 0.138056 1 F px 123 0.138186 5 F px 243 -0.134913 9 F px 444 0.129898 16 F pz 127 0.121724 5 F px 65 0.116243 3 F px Vector 64 Occ=2.000000D+00 E=-3.980655D-01 MO Center= 2.9D-01, 2.3D-01, 3.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172737 10 C pz 328 -0.160289 12 F pz 299 -0.153051 11 F pz 332 -0.152423 12 F pz 303 -0.150171 11 F pz 188 -0.126536 7 C s 362 0.125676 13 C s 357 -0.119399 13 C pz 266 0.117687 10 C pz 65 -0.115006 3 F px Vector 65 Occ=2.000000D+00 E=-3.769482D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.190547 4 C s 43 -0.164047 2 C s 181 -0.150668 7 C px 94 0.142949 4 C px 95 -0.139604 4 C py 65 0.121241 3 F px 99 -0.120172 4 C py 7 0.118710 1 F px 239 0.115875 9 F px 466 0.115204 17 H s Vector 66 Occ=0.000000D+00 E=-1.584314D-02 MO Center= -1.2D+00, 8.9D-01, -9.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.478863 4 C s 43 -2.599385 2 C s 468 1.906829 17 H s 188 -1.779870 7 C s 275 -1.421634 10 C s 362 0.865688 13 C s 189 0.770404 7 C px 102 0.757085 4 C px 45 0.586153 2 C py 44 0.528011 2 C px Vector 67 Occ=0.000000D+00 E=-1.269246D-02 MO Center= -1.8D-01, -1.6D-01, -6.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.238263 2 C s 362 1.848001 13 C s 101 -1.478575 4 C s 188 -1.351422 7 C s 275 -0.994058 10 C s 103 -0.679877 4 C py 278 -0.600504 10 C pz 45 -0.534477 2 C py 184 0.508110 7 C s 365 -0.470005 13 C pz Vector 68 Occ=0.000000D+00 E=-4.472170D-03 MO Center= -2.5D+00, -9.9D-03, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.942054 17 H s 43 -2.474113 2 C s 188 -1.525958 7 C s 101 1.250563 4 C s 44 1.173905 2 C px 362 0.804793 13 C s 275 -0.562460 10 C s 39 -0.551053 2 C s 190 -0.549135 7 C py 467 0.524708 17 H s Vector 69 Occ=0.000000D+00 E= 1.176715D-02 MO Center= 4.8D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.342539 10 C s 362 -3.080370 13 C s 43 -2.421217 2 C s 188 -1.511071 7 C s 358 -1.492588 13 C s 276 -1.385665 10 C px 277 -0.851858 10 C py 420 0.776101 15 F s 189 -0.712214 7 C px 468 0.620654 17 H s Vector 70 Occ=0.000000D+00 E= 3.083195D-02 MO Center= -5.6D-01, -8.3D-02, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.927757 4 C s 43 -4.476107 2 C s 103 1.852683 4 C py 102 1.372730 4 C px 45 1.336632 2 C py 44 -1.263798 2 C px 362 -1.175059 13 C s 191 1.103244 7 C pz 184 -0.678705 7 C s 275 -0.629896 10 C s Vector 71 Occ=0.000000D+00 E= 3.675363D-02 MO Center= -9.3D-01, 7.9D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.642106 4 C s 188 -4.993623 7 C s 43 -2.031497 2 C s 362 1.852903 13 C s 45 1.513559 2 C py 190 -1.273381 7 C py 103 1.224004 4 C py 39 1.161854 2 C s 358 1.043180 13 C s 72 -0.989374 3 F s Vector 72 Occ=0.000000D+00 E= 4.079072D-02 MO Center= 6.5D-01, -9.2D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.398899 13 C s 275 6.973228 10 C s 188 4.954008 7 C s 101 -3.855978 4 C s 365 3.133051 13 C pz 278 2.664128 10 C pz 358 1.635262 13 C s 190 1.584099 7 C py 277 -1.313429 10 C py 276 -1.295726 10 C px Vector 73 Occ=0.000000D+00 E= 5.051558D-02 MO Center= 1.2D-01, -1.7D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.770779 10 C s 188 -9.189819 7 C s 43 8.467256 2 C s 101 -4.583474 4 C s 103 -3.381928 4 C py 362 -3.367648 13 C s 191 -2.920511 7 C pz 276 -2.254719 10 C px 45 -1.970349 2 C py 364 -1.507488 13 C py Vector 74 Occ=0.000000D+00 E= 5.197241D-02 MO Center= 4.9D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.520100 10 C s 101 6.411706 4 C s 43 -5.559843 2 C s 362 3.527423 13 C s 103 2.032144 4 C py 276 1.607143 10 C px 277 1.607595 10 C py 363 1.482147 13 C px 468 1.433351 17 H s 191 1.230065 7 C pz Vector 75 Occ=0.000000D+00 E= 6.577867D-02 MO Center= 2.3D-01, 1.8D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.182279 10 C s 362 -3.890765 13 C s 101 -2.134864 4 C s 276 -2.131003 10 C px 189 -1.710836 7 C px 102 -1.681520 4 C px 188 1.639854 7 C s 45 1.164567 2 C py 271 -1.024129 10 C s 365 1.011458 13 C pz Vector 76 Occ=0.000000D+00 E= 6.879687D-02 MO Center= 8.8D-02, -5.7D-01, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.839576 7 C s 101 -17.605606 4 C s 275 -14.020394 10 C s 43 7.309039 2 C s 102 -4.093523 4 C px 362 3.899919 13 C s 276 3.642385 10 C px 190 3.369320 7 C py 103 -2.991147 4 C py 191 2.882588 7 C pz Vector 77 Occ=0.000000D+00 E= 7.282890D-02 MO Center= -4.6D-01, -4.3D-01, -6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.795837 4 C s 188 -8.295959 7 C s 275 7.424397 10 C s 43 -4.717657 2 C s 362 -4.704613 13 C s 104 3.001368 4 C pz 191 -2.682699 7 C pz 103 2.058084 4 C py 102 1.753127 4 C px 365 1.657143 13 C pz Vector 78 Occ=0.000000D+00 E= 7.614041D-02 MO Center= -4.1D-01, 3.6D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.893067 4 C s 43 -14.300507 2 C s 188 -8.492615 7 C s 103 4.081923 4 C py 45 3.263316 2 C py 275 3.010997 10 C s 468 2.962250 17 H s 190 -1.992241 7 C py 364 -1.687312 13 C py 276 -1.635446 10 C px Vector 79 Occ=0.000000D+00 E= 8.998914D-02 MO Center= 1.3D-01, -5.7D-01, -2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.035861 2 C s 104 1.772413 4 C pz 275 -1.774447 10 C s 276 1.734354 10 C px 363 -1.604037 13 C px 190 -1.422070 7 C py 102 1.364735 4 C px 364 1.287786 13 C py 46 -1.213597 2 C pz 191 1.089445 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610332D-02 MO Center= 1.0D-01, -6.1D-02, 6.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.992230 2 C s 188 -4.087744 7 C s 362 3.133790 13 C s 277 -2.861391 10 C py 468 -2.861527 17 H s 101 -2.275454 4 C s 275 2.273005 10 C s 365 -1.934975 13 C pz 184 -1.882549 7 C s 45 -1.707745 2 C py Vector 81 Occ=0.000000D+00 E= 9.890919D-02 MO Center= -3.4D-01, 1.0D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.907228 2 C s 275 -4.779790 10 C s 362 3.595856 13 C s 277 3.325896 10 C py 101 -3.245796 4 C s 191 2.798405 7 C pz 45 -2.556927 2 C py 102 2.497205 4 C px 104 -2.070470 4 C pz 189 2.011891 7 C px Vector 82 Occ=0.000000D+00 E= 1.032847D-01 MO Center= -6.5D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.687198 4 C s 275 -9.092446 10 C s 44 -4.763528 2 C px 102 4.575567 4 C px 468 -4.097538 17 H s 276 2.676549 10 C px 277 2.586929 10 C py 188 2.466549 7 C s 278 2.111114 10 C pz 190 1.386661 7 C py Vector 83 Occ=0.000000D+00 E= 1.060000D-01 MO Center= -9.6D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.787997 4 C s 188 -11.652958 7 C s 43 -10.219526 2 C s 275 -4.849806 10 C s 102 4.644489 4 C px 468 4.223355 17 H s 189 3.768527 7 C px 276 2.611802 10 C px 278 2.333697 10 C pz 362 2.218647 13 C s Vector 84 Occ=0.000000D+00 E= 1.102401D-01 MO Center= -6.4D-01, 1.7D-01, 1.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.213602 10 C s 362 -12.104930 13 C s 188 -6.594184 7 C s 468 -4.721762 17 H s 365 3.923865 13 C pz 104 -2.910546 4 C pz 101 2.775284 4 C s 44 -2.375886 2 C px 102 -2.347003 4 C px 271 2.055880 10 C s Vector 85 Occ=0.000000D+00 E= 1.160944D-01 MO Center= -8.1D-01, 2.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.398249 10 C s 188 -3.643662 7 C s 362 -2.702223 13 C s 103 -2.582874 4 C py 468 2.250306 17 H s 278 -2.022536 10 C pz 101 -1.975892 4 C s 365 1.618771 13 C pz 277 -1.605527 10 C py 276 -1.506482 10 C px Vector 86 Occ=0.000000D+00 E= 1.185445D-01 MO Center= -1.1D+00, 6.9D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.907954 4 C s 43 -11.084099 2 C s 45 4.658513 2 C py 468 -3.928774 17 H s 103 3.564193 4 C py 102 -3.476238 4 C px 362 3.391424 13 C s 44 -3.293910 2 C px 46 -2.313444 2 C pz 276 -1.433825 10 C px Vector 87 Occ=0.000000D+00 E= 1.289306D-01 MO Center= 2.9D-01, 8.9D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.066736 10 C s 188 -22.856855 7 C s 362 -21.556601 13 C s 101 20.035961 4 C s 43 -12.738044 2 C s 191 -7.150201 7 C pz 278 6.634921 10 C pz 365 4.836206 13 C pz 190 -4.776024 7 C py 276 -4.793487 10 C px Vector 88 Occ=0.000000D+00 E= 1.414282D-01 MO Center= 4.3D-01, -1.0D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.789755 4 C s 188 -15.639183 7 C s 189 14.046274 7 C px 275 -8.676036 10 C s 102 6.395497 4 C px 43 -4.965811 2 C s 278 4.018194 10 C pz 276 -3.690787 10 C px 44 -3.179865 2 C px 190 3.080313 7 C py Vector 89 Occ=0.000000D+00 E= 1.498947D-01 MO Center= -6.1D-02, -1.5D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.346570 7 C s 275 -40.130424 10 C s 101 -14.445973 4 C s 278 11.005157 10 C pz 191 9.992348 7 C pz 102 -9.909853 4 C px 43 -9.275745 2 C s 276 8.459622 10 C px 190 6.143369 7 C py 104 -5.167346 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570395D-01 MO Center= 2.1D-01, -1.7D-02, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.039184 13 C s 43 -17.488537 2 C s 278 -12.328360 10 C pz 189 -10.952332 7 C px 102 -8.890872 4 C px 103 8.389415 4 C py 275 -6.812310 10 C s 365 -5.376806 13 C pz 190 -5.137798 7 C py 45 4.704026 2 C py Vector 91 Occ=0.000000D+00 E= 1.596151D-01 MO Center= 6.3D-01, -1.8D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 41.927154 4 C s 275 -35.182405 10 C s 188 -18.925991 7 C s 362 17.553344 13 C s 189 11.429789 7 C px 43 -7.868580 2 C s 277 7.588180 10 C py 102 7.355252 4 C px 191 6.328370 7 C pz 190 -6.028321 7 C py Vector 92 Occ=0.000000D+00 E= 1.652538D-01 MO Center= 4.0D-01, -1.6D-02, 9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.525489 2 C s 275 -18.956660 10 C s 188 14.258721 7 C s 278 11.169455 10 C pz 189 9.597221 7 C px 362 -9.037897 13 C s 103 -8.048733 4 C py 191 6.753822 7 C pz 102 6.271014 4 C px 101 -5.837235 4 C s Vector 93 Occ=0.000000D+00 E= 1.716290D-01 MO Center= -4.5D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.723687 2 C s 188 -28.852592 7 C s 101 -20.042732 4 C s 362 14.794463 13 C s 103 -11.543538 4 C py 191 -6.601704 7 C pz 45 -6.318696 2 C py 365 -4.419014 13 C pz 189 4.366386 7 C px 102 3.949862 4 C px Vector 94 Occ=0.000000D+00 E= 1.816556D-01 MO Center= 1.1D-01, -1.5D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.166741 7 C s 101 -16.763920 4 C s 362 -12.966325 13 C s 43 7.673951 2 C s 278 6.458309 10 C pz 103 -3.760420 4 C py 190 3.299829 7 C py 365 3.218957 13 C pz 102 -1.627415 4 C px 191 1.633419 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857352D-01 MO Center= -3.2D-01, 2.9D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.303524 13 C s 43 -14.412963 2 C s 188 11.172777 7 C s 189 -9.931951 7 C px 102 -9.422874 4 C px 278 -9.344597 10 C pz 101 -9.251404 4 C s 275 -8.654657 10 C s 103 6.299303 4 C py 365 -5.506294 13 C pz Vector 96 Occ=0.000000D+00 E= 1.879005D-01 MO Center= -1.4D-01, 2.4D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.958419 10 C s 188 -25.722288 7 C s 101 24.030216 4 C s 362 -23.906191 13 C s 43 -11.354416 2 C s 276 -7.489427 10 C px 365 5.914722 13 C pz 44 -4.472250 2 C px 191 -3.723817 7 C pz 103 2.928185 4 C py Vector 97 Occ=0.000000D+00 E= 1.998171D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.908976 4 C s 43 -30.461230 2 C s 188 -26.164596 7 C s 362 8.915400 13 C s 103 8.844752 4 C py 45 6.521339 2 C py 102 6.124128 4 C px 275 -5.730319 10 C s 278 -4.921706 10 C pz 189 3.744940 7 C px Vector 98 Occ=0.000000D+00 E= 2.090096D-01 MO Center= -8.3D-01, 1.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.789196 4 C s 43 -12.163709 2 C s 188 -9.687640 7 C s 189 4.809189 7 C px 102 4.647114 4 C px 468 4.404181 17 H s 39 -4.179906 2 C s 467 3.279187 17 H s 362 -3.025251 13 C s 184 -2.812546 7 C s Vector 99 Occ=0.000000D+00 E= 2.166546D-01 MO Center= 9.1D-01, -3.1D-01, 6.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.673595 10 C s 188 -21.614563 7 C s 362 -19.502435 13 C s 43 11.462494 2 C s 276 -5.364542 10 C px 103 -5.210712 4 C py 365 4.201474 13 C pz 278 4.086416 10 C pz 277 -3.833291 10 C py 102 3.626155 4 C px Vector 100 Occ=0.000000D+00 E= 2.214204D-01 MO Center= -5.5D-01, 5.0D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.015966 4 C s 188 -4.197216 7 C s 43 -3.126576 2 C s 271 -2.439142 10 C s 102 2.038640 4 C px 189 2.012804 7 C px 358 1.913024 13 C s 159 -1.656821 6 F s 44 -1.480378 2 C px 100 -1.413622 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308829D-01 MO Center= 4.0D-01, -2.0D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.961152 7 C s 101 -29.378790 4 C s 275 -21.539473 10 C s 43 14.158129 2 C s 191 5.220146 7 C pz 102 -4.087061 4 C px 278 4.091409 10 C pz 190 4.008249 7 C py 103 -3.471095 4 C py 45 -2.682056 2 C py Vector 102 Occ=0.000000D+00 E= 2.333462D-01 MO Center= -1.7D-01, 1.8D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.498180 4 C s 43 -10.558748 2 C s 275 -9.980424 10 C s 189 4.958615 7 C px 191 3.419473 7 C pz 358 3.178704 13 C s 102 2.906994 4 C px 362 2.790031 13 C s 45 2.748300 2 C py 271 -2.634421 10 C s Vector 103 Occ=0.000000D+00 E= 2.390093D-01 MO Center= -3.7D-01, -3.9D-02, -6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.786387 7 C s 275 10.030918 10 C s 101 -8.358524 4 C s 362 -8.149619 13 C s 97 -6.403112 4 C s 189 -5.339771 7 C px 39 5.091054 2 C s 43 -4.934866 2 C s 102 -3.332545 4 C px 358 -2.270924 13 C s Vector 104 Occ=0.000000D+00 E= 2.455976D-01 MO Center= 3.4D-01, -1.5D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.142756 10 C s 362 -13.526575 13 C s 358 8.273911 13 C s 188 7.573196 7 C s 101 -4.254919 4 C s 365 4.024127 13 C pz 276 -3.494720 10 C px 43 -3.165934 2 C s 278 3.096591 10 C pz 189 -3.026158 7 C px Vector 105 Occ=0.000000D+00 E= 2.499636D-01 MO Center= -1.4D-01, 6.1D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.915760 4 C s 275 -12.423026 10 C s 43 -11.603456 2 C s 189 5.869806 7 C px 188 -5.271657 7 C s 358 -3.901190 13 C s 277 3.644257 10 C py 102 3.573116 4 C px 103 3.589629 4 C py 191 3.521321 7 C pz Vector 106 Occ=0.000000D+00 E= 2.510066D-01 MO Center= 1.5D-02, 1.1D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.099494 4 C s 43 9.919428 2 C s 188 -8.989928 7 C s 275 8.458428 10 C s 358 -3.141293 13 C s 103 -2.622025 4 C py 97 2.558917 4 C s 278 -2.541801 10 C pz 45 -2.373441 2 C py 276 -2.115086 10 C px Vector 107 Occ=0.000000D+00 E= 2.636252D-01 MO Center= -7.9D-02, -5.5D-01, -6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.056290 4 C s 188 -9.848830 7 C s 43 -8.666303 2 C s 358 6.304554 13 C s 184 -4.922742 7 C s 275 -4.075765 10 C s 102 3.560231 4 C px 189 3.556565 7 C px 97 -3.282079 4 C s 246 2.332552 9 F s Vector 108 Occ=0.000000D+00 E= 2.710868D-01 MO Center= 5.0D-01, -4.5D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.578855 4 C s 188 -18.699998 7 C s 43 -15.223517 2 C s 275 12.338287 10 C s 362 -8.307050 13 C s 184 6.678511 7 C s 189 4.668359 7 C px 102 4.295121 4 C px 103 3.521268 4 C py 217 -3.291372 8 F s Vector 109 Occ=0.000000D+00 E= 2.742586D-01 MO Center= 6.1D-01, 6.3D-01, -5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.424062 7 C s 101 -15.126543 4 C s 275 -10.140601 10 C s 43 6.949049 2 C s 271 6.581886 10 C s 362 3.605009 13 C s 39 -2.779457 2 C s 276 2.790781 10 C px 304 -2.504044 11 F s 97 -2.425316 4 C s Vector 110 Occ=0.000000D+00 E= 2.798002D-01 MO Center= -5.7D-02, -3.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.661947 10 C s 362 -18.987170 13 C s 101 -11.915465 4 C s 188 -5.735330 7 C s 365 5.502027 13 C pz 191 -5.331415 7 C pz 189 -5.081389 7 C px 276 -5.057616 10 C px 277 -4.377345 10 C py 358 3.823198 13 C s Vector 111 Occ=0.000000D+00 E= 2.933985D-01 MO Center= 9.0D-03, 3.9D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.415239 4 C s 188 -18.791426 7 C s 275 -14.552753 10 C s 39 -8.425607 2 C s 189 8.378242 7 C px 102 6.625414 4 C px 468 4.878929 17 H s 271 -4.588719 10 C s 44 4.260645 2 C px 304 3.484711 11 F s Vector 112 Occ=0.000000D+00 E= 3.028740D-01 MO Center= -3.9D-01, -3.2D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.481488 7 C s 275 -18.653317 10 C s 101 -12.473988 4 C s 191 6.476087 7 C pz 278 5.394861 10 C pz 102 -4.402664 4 C px 276 4.315487 10 C px 362 -4.331526 13 C s 190 4.176206 7 C py 97 4.029496 4 C s Vector 113 Occ=0.000000D+00 E= 3.086968D-01 MO Center= 3.6D-02, -3.5D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.942227 7 C s 275 -16.198206 10 C s 101 14.701617 4 C s 43 -8.579535 2 C s 191 5.901975 7 C pz 97 5.615508 4 C s 184 -4.322655 7 C s 271 4.146952 10 C s 278 4.145466 10 C pz 103 4.066021 4 C py Vector 114 Occ=0.000000D+00 E= 3.149753D-01 MO Center= 1.6D-01, -4.2D-01, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.321521 7 C s 275 -6.981748 10 C s 101 -3.876926 4 C s 184 3.652084 7 C s 191 3.209667 7 C pz 189 -3.037240 7 C px 43 -2.740575 2 C s 190 2.741340 7 C py 246 -2.162939 9 F s 103 1.922324 4 C py Vector 115 Occ=0.000000D+00 E= 3.172937D-01 MO Center= 4.0D-01, 3.6D-01, -3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.632904 10 C s 101 -4.679705 4 C s 276 -4.013012 10 C px 362 -3.286758 13 C s 358 3.156903 13 C s 39 -2.838942 2 C s 102 -2.247429 4 C px 104 -2.242147 4 C pz 184 2.007067 7 C s 72 1.871853 3 F s Vector 116 Occ=0.000000D+00 E= 3.212002D-01 MO Center= 7.4D-01, 3.0D-01, 8.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.198806 10 C s 101 -8.329722 4 C s 362 -4.475246 13 C s 276 -3.839167 10 C px 184 -3.316724 7 C s 188 3.236362 7 C s 189 -3.195888 7 C px 391 -2.607768 14 F s 277 -2.174233 10 C py 333 -2.161338 12 F s Vector 117 Occ=0.000000D+00 E= 3.275157D-01 MO Center= 5.5D-01, 2.5D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.485737 13 C s 44 -2.939867 2 C px 184 2.254563 7 C s 275 -2.258298 10 C s 101 2.162642 4 C s 468 -2.087280 17 H s 39 2.012594 2 C s 97 -1.997115 4 C s 190 1.699616 7 C py 363 -1.584728 13 C px Vector 118 Occ=0.000000D+00 E= 3.303231D-01 MO Center= 1.5D-01, -3.4D-01, 6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.400223 4 C s 188 4.793988 7 C s 43 -3.690691 2 C s 362 -3.655273 13 C s 275 -3.436080 10 C s 278 2.901910 10 C pz 102 2.398220 4 C px 39 -1.800158 2 C s 271 1.710780 10 C s 191 1.632872 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347504D-01 MO Center= 4.5D-01, 1.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.767960 4 C s 362 -8.871892 13 C s 278 6.600741 10 C pz 102 3.937773 4 C px 189 3.358883 7 C px 43 -3.172203 2 C s 97 3.139247 4 C s 271 -2.580060 10 C s 159 -2.352295 6 F s 190 2.231717 7 C py Vector 120 Occ=0.000000D+00 E= 3.403057D-01 MO Center= -1.9D-01, -2.7D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.264727 13 C s 275 13.250000 10 C s 188 6.185462 7 C s 101 -5.016519 4 C s 278 3.847172 10 C pz 102 -3.784785 4 C px 277 -3.115719 10 C py 365 2.834940 13 C pz 304 -2.346063 11 F s 276 -2.153204 10 C px Vector 121 Occ=0.000000D+00 E= 3.515732D-01 MO Center= -5.3D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.053520 2 C s 101 -10.185160 4 C s 275 -4.443640 10 C s 188 3.897898 7 C s 103 -3.426243 4 C py 102 3.393476 4 C px 39 2.584425 2 C s 45 -2.510175 2 C py 278 1.989411 10 C pz 362 -1.928300 13 C s Vector 122 Occ=0.000000D+00 E= 3.544424D-01 MO Center= -2.3D-01, 4.0D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.436280 13 C s 97 3.247387 4 C s 14 2.671569 1 F s 44 -2.459550 2 C px 468 -2.345301 17 H s 104 -2.262075 4 C pz 102 -2.174802 4 C px 43 -2.152905 2 C s 278 -2.088572 10 C pz 358 1.697067 13 C s Vector 123 Occ=0.000000D+00 E= 3.559931D-01 MO Center= -2.6D-01, 8.2D-01, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.086389 2 C s 101 -3.574242 4 C s 271 2.871102 10 C s 102 -2.137969 4 C px 72 -1.891745 3 F s 449 1.895893 16 F s 44 1.773599 2 C px 275 -1.767282 10 C s 217 1.718659 8 F s 190 1.645139 7 C py Vector 124 Occ=0.000000D+00 E= 3.612351D-01 MO Center= 1.1D-02, -4.0D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.483101 7 C pz 189 4.262822 7 C px 43 3.876546 2 C s 101 -3.244009 4 C s 104 -2.424243 4 C pz 130 2.205143 5 F s 333 -2.093343 12 F s 103 -2.030042 4 C py 276 -1.770340 10 C px 102 1.713133 4 C px Vector 125 Occ=0.000000D+00 E= 3.671655D-01 MO Center= -7.2D-03, -5.5D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.985020 10 C s 101 7.063331 4 C s 188 -6.325926 7 C s 43 -4.385173 2 C s 278 3.765971 10 C pz 102 -3.720910 4 C px 190 -3.709414 7 C py 362 -3.641742 13 C s 103 3.090157 4 C py 39 2.582429 2 C s Vector 126 Occ=0.000000D+00 E= 3.721555D-01 MO Center= -5.8D-02, 8.2D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.410448 2 C s 101 -10.345966 4 C s 103 -4.818110 4 C py 277 -4.582285 10 C py 39 4.492723 2 C s 97 -4.471271 4 C s 278 -3.887921 10 C pz 275 3.326253 10 C s 364 3.011157 13 C py 189 -2.339539 7 C px Vector 127 Occ=0.000000D+00 E= 3.745438D-01 MO Center= -9.4D-01, 6.4D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.446372 13 C s 43 -7.793432 2 C s 275 -4.880705 10 C s 468 4.139838 17 H s 97 -3.697632 4 C s 184 2.779082 7 C s 358 -2.618401 13 C s 365 -2.535739 13 C pz 190 2.429745 7 C py 217 -2.246950 8 F s Vector 128 Occ=0.000000D+00 E= 3.838093D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.977911 10 C s 362 -7.515585 13 C s 104 6.044956 4 C pz 276 -5.845949 10 C px 43 -5.259120 2 C s 188 -4.644015 7 C s 101 4.490507 4 C s 184 -4.341762 7 C s 191 -3.943571 7 C pz 271 2.771365 10 C s Vector 129 Occ=0.000000D+00 E= 3.881374D-01 MO Center= 5.7D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.351830 2 C s 189 6.290937 7 C px 362 -6.189682 13 C s 101 -5.899622 4 C s 278 4.794247 10 C pz 103 -4.614205 4 C py 39 3.937822 2 C s 104 -3.891341 4 C pz 190 2.893510 7 C py 276 -2.783192 10 C px Vector 130 Occ=0.000000D+00 E= 3.925598D-01 MO Center= -4.9D-01, 3.7D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.735260 4 C s 43 -17.320557 2 C s 275 -7.764570 10 C s 271 3.978556 10 C s 189 3.939271 7 C px 358 -3.808403 13 C s 102 3.522819 4 C px 420 3.428180 15 F s 39 3.072190 2 C s 362 -3.085506 13 C s Vector 131 Occ=0.000000D+00 E= 4.047703D-01 MO Center= 1.2D-01, -3.5D-01, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.014041 7 C s 43 -17.853397 2 C s 362 -12.483003 13 C s 189 -7.442968 7 C px 103 6.840785 4 C py 102 -6.571580 4 C px 101 -5.527909 4 C s 191 5.547611 7 C pz 365 3.579670 13 C pz 45 3.533367 2 C py Vector 132 Occ=0.000000D+00 E= 4.075590D-01 MO Center= 7.5D-02, -1.9D-02, -5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.051304 10 C s 188 -18.479730 7 C s 278 -11.706590 10 C pz 189 -11.619600 7 C px 190 -8.569605 7 C py 101 -6.336075 4 C s 103 5.740576 4 C py 191 -5.765733 7 C pz 43 -4.861972 2 C s 102 -3.131025 4 C px Vector 133 Occ=0.000000D+00 E= 4.143037D-01 MO Center= -1.5D-02, 2.2D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.924629 7 C s 275 -31.626785 10 C s 101 -20.488107 4 C s 43 16.599028 2 C s 362 12.350441 13 C s 191 7.446531 7 C pz 276 4.295746 10 C px 72 -3.722170 3 F s 45 -3.487814 2 C py 277 3.247972 10 C py Vector 134 Occ=0.000000D+00 E= 4.176476D-01 MO Center= 1.3D-01, 1.3D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.900800 4 C s 188 -37.283003 7 C s 43 -17.743169 2 C s 362 12.233256 13 C s 275 -9.809118 10 C s 189 9.031476 7 C px 102 7.466219 4 C px 278 -6.610366 10 C pz 103 6.276461 4 C py 190 -5.278008 7 C py Vector 135 Occ=0.000000D+00 E= 4.228072D-01 MO Center= 3.3D-01, -4.7D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -27.449167 7 C s 101 25.100969 4 C s 43 -9.613273 2 C s 275 8.371475 10 C s 271 -6.436509 10 C s 190 -5.716952 7 C py 103 4.940122 4 C py 304 4.295128 11 F s 189 3.991933 7 C px 184 3.954409 7 C s Vector 136 Occ=0.000000D+00 E= 4.298960D-01 MO Center= 3.8D-01, -1.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.205918 7 C s 101 -21.302863 4 C s 275 -20.009928 10 C s 43 5.826721 2 C s 276 5.320284 10 C px 278 4.928887 10 C pz 358 -4.668529 13 C s 102 -4.421992 4 C px 449 4.205718 16 F s 97 3.763786 4 C s Vector 137 Occ=0.000000D+00 E= 4.417199D-01 MO Center= 3.3D-01, -1.6D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.005968 10 C s 188 51.310522 7 C s 362 32.312979 13 C s 43 -17.067236 2 C s 101 -11.645939 4 C s 102 -11.096194 4 C px 276 9.203726 10 C px 103 8.709019 4 C py 189 -8.399726 7 C px 365 -7.197892 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424509D-01 MO Center= -4.4D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.684128 4 C s 188 -20.890154 7 C s 362 -10.489315 13 C s 189 8.124364 7 C px 102 7.257750 4 C px 184 6.134240 7 C s 97 -5.947955 4 C s 278 4.647430 10 C pz 43 -3.394996 2 C s 358 -3.207851 13 C s Vector 139 Occ=0.000000D+00 E= 4.522005D-01 MO Center= 2.4D-01, 8.0D-02, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.311247 10 C s 188 -27.688795 7 C s 362 -22.816581 13 C s 43 11.945478 2 C s 101 -10.544810 4 C s 191 -7.581896 7 C pz 276 -6.011328 10 C px 365 5.133042 13 C pz 277 -4.972559 10 C py 103 -4.144052 4 C py Vector 140 Occ=0.000000D+00 E= 4.617553D-01 MO Center= 3.8D-01, -1.1D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 59.879868 10 C s 188 -41.499142 7 C s 43 -17.782703 2 C s 101 13.023907 4 C s 191 -12.461267 7 C pz 189 -9.663873 7 C px 276 -8.802103 10 C px 278 -8.839706 10 C pz 362 -7.270266 13 C s 277 -6.101439 10 C py Vector 141 Occ=0.000000D+00 E= 4.670516D-01 MO Center= 4.5D-02, 1.2D-01, -5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.283943 10 C s 101 18.779656 4 C s 362 -16.267739 13 C s 184 -9.777807 7 C s 188 -9.503884 7 C s 43 -6.212939 2 C s 358 4.562604 13 C s 102 4.514547 4 C px 72 -4.201930 3 F s 39 4.052115 2 C s Vector 142 Occ=0.000000D+00 E= 4.789539D-01 MO Center= -1.8D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.978655 7 C s 101 19.274700 4 C s 275 -11.836976 10 C s 97 10.108287 4 C s 184 -9.407942 7 C s 102 6.333425 4 C px 246 6.264256 9 F s 362 5.948784 13 C s 189 5.815210 7 C px 159 -4.909867 6 F s Vector 143 Occ=0.000000D+00 E= 4.907741D-01 MO Center= 6.1D-01, -1.9D-01, 4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.174435 7 C s 362 -26.964285 13 C s 101 -24.249898 4 C s 275 23.779165 10 C s 278 10.128858 10 C pz 184 7.985086 7 C s 43 7.656137 2 C s 97 -7.637448 4 C s 190 6.339232 7 C py 217 -6.186817 8 F s Vector 144 Occ=0.000000D+00 E= 5.001224D-01 MO Center= -4.2D-01, 2.3D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.704948 4 C s 43 -35.968583 2 C s 362 -13.976716 13 C s 275 11.983890 10 C s 103 10.204299 4 C py 184 -10.185189 7 C s 39 -9.091814 2 C s 45 7.150490 2 C py 188 -5.284070 7 C s 130 -5.143316 5 F s Vector 145 Occ=0.000000D+00 E= 5.064426D-01 MO Center= -3.5D-01, 2.7D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.721739 10 C s 101 24.617801 4 C s 188 -23.351209 7 C s 362 -14.027685 13 C s 43 -11.197130 2 C s 97 9.717377 4 C s 333 -6.824716 12 F s 130 -6.241445 5 F s 276 -5.945150 10 C px 277 -4.413560 10 C py Vector 146 Occ=0.000000D+00 E= 5.228276D-01 MO Center= 3.6D-01, -4.9D-02, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.881236 7 C s 362 -19.428142 13 C s 271 -15.066265 10 C s 101 -13.807263 4 C s 275 7.809524 10 C s 217 -6.657247 8 F s 278 6.560789 10 C pz 189 -6.304393 7 C px 190 5.774287 7 C py 102 -5.582113 4 C px Vector 147 Occ=0.000000D+00 E= 5.259783D-01 MO Center= 9.3D-02, -1.1D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.659460 4 C s 271 16.628737 10 C s 43 -10.092401 2 C s 188 -10.096892 7 C s 184 -9.795788 7 C s 39 -6.842080 2 C s 275 -6.596871 10 C s 103 5.079306 4 C py 358 -4.917383 13 C s 333 -4.579427 12 F s Vector 148 Occ=0.000000D+00 E= 5.508796D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.478486 4 C s 43 -32.261419 2 C s 275 -16.569816 10 C s 358 12.711109 13 C s 39 -10.023037 2 C s 103 8.805032 4 C py 188 -6.967515 7 C s 184 6.693934 7 C s 45 6.144931 2 C py 189 5.909313 7 C px Vector 149 Occ=0.000000D+00 E= 5.631458D-01 MO Center= -8.4D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.321773 13 C s 184 10.785376 7 C s 101 8.334915 4 C s 97 7.298701 4 C s 274 6.248593 10 C pz 43 -5.434316 2 C s 39 -4.008768 2 C s 271 4.021748 10 C s 42 3.919298 2 C pz 14 -3.385481 1 F s Vector 150 Occ=0.000000D+00 E= 5.695271D-01 MO Center= -5.9D-01, 4.2D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.816536 10 C s 188 -11.492203 7 C s 362 -9.801324 13 C s 358 -8.698029 13 C s 184 -5.095607 7 C s 39 4.844935 2 C s 449 4.234467 16 F s 97 3.965546 4 C s 101 3.327176 4 C s 40 3.283582 2 C px Vector 151 Occ=0.000000D+00 E= 5.889823D-01 MO Center= -1.2D+00, 1.3D-01, -7.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.807508 4 C s 43 -13.535313 2 C s 39 8.149570 2 C s 97 -6.499146 4 C s 358 -4.594991 13 C s 98 4.170518 4 C px 184 -4.146516 7 C s 188 -3.810777 7 C s 102 3.418907 4 C px 103 3.362804 4 C py Vector 152 Occ=0.000000D+00 E= 6.121456D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.121548 7 C s 184 -15.036469 7 C s 362 -10.215195 13 C s 39 -7.937494 2 C s 275 7.532395 10 C s 101 -6.962837 4 C s 98 5.850307 4 C px 43 -5.714039 2 C s 41 -5.106318 2 C py 72 4.386014 3 F s Vector 153 Occ=0.000000D+00 E= 6.278404D-01 MO Center= 1.3D-01, -3.3D-01, 6.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.816596 10 C s 275 16.671352 10 C s 358 10.043662 13 C s 184 -9.570608 7 C s 97 -8.331242 4 C s 43 -7.690815 2 C s 361 5.184932 13 C pz 39 -5.125350 2 C s 273 -4.652901 10 C py 420 -4.505236 15 F s Vector 154 Occ=0.000000D+00 E= 6.321953D-01 MO Center= -5.9D-01, 4.5D-01, 7.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.473097 4 C s 188 -14.868944 7 C s 184 -11.102206 7 C s 101 8.215412 4 C s 275 5.796962 10 C s 271 5.627627 10 C s 93 -5.139401 4 C s 14 -4.058483 1 F s 391 3.992554 14 F s 43 3.731832 2 C s Vector 155 Occ=0.000000D+00 E= 6.411345D-01 MO Center= 3.1D-01, -5.6D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.687697 13 C s 101 -8.263887 4 C s 39 7.875989 2 C s 275 7.550000 10 C s 97 6.517397 4 C s 354 -5.910439 13 C s 420 -5.240941 15 F s 43 4.590814 2 C s 99 -3.799153 4 C py 449 -3.553860 16 F s Vector 156 Occ=0.000000D+00 E= 6.501066D-01 MO Center= 4.4D-01, 6.9D-02, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.625474 13 C s 101 -10.675857 4 C s 97 10.463483 4 C s 184 -9.223393 7 C s 275 7.970016 10 C s 271 -7.327994 10 C s 274 -6.827314 10 C pz 185 -5.844383 7 C px 188 5.789428 7 C s 362 -5.324934 13 C s Vector 157 Occ=0.000000D+00 E= 6.560157D-01 MO Center= 4.5D-02, -3.4D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.540604 7 C s 188 6.836187 7 C s 275 4.941562 10 C s 189 -4.344623 7 C px 362 -3.957018 13 C s 130 -3.710064 5 F s 72 3.631952 3 F s 358 3.541534 13 C s 43 -3.428675 2 C s 246 -3.429992 9 F s Vector 158 Occ=0.000000D+00 E= 6.719960D-01 MO Center= 2.0D-01, -2.7D-01, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.121195 7 C s 188 -13.064805 7 C s 275 12.277912 10 C s 101 11.783864 4 C s 271 -10.417473 10 C s 39 -9.490067 2 C s 358 9.411474 13 C s 43 -7.647615 2 C s 362 -5.888667 13 C s 246 -5.567713 9 F s Vector 159 Occ=0.000000D+00 E= 6.762961D-01 MO Center= -2.0D-01, 4.4D-01, -5.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 16.022597 10 C s 39 12.893910 2 C s 97 -9.257042 4 C s 101 -7.092146 4 C s 14 -5.750422 1 F s 275 5.629383 10 C s 159 4.526176 6 F s 184 4.475611 7 C s 267 -4.318466 10 C s 43 3.967520 2 C s Vector 160 Occ=0.000000D+00 E= 6.876540D-01 MO Center= -1.9D-01, 3.6D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.825286 2 C s 275 16.477392 10 C s 358 15.713879 13 C s 101 15.617686 4 C s 184 10.774566 7 C s 271 -9.361827 10 C s 362 -8.882361 13 C s 97 -8.798397 4 C s 43 -7.100464 2 C s 72 -6.534147 3 F s Vector 161 Occ=0.000000D+00 E= 6.977667D-01 MO Center= 2.5D-01, -2.9D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.847410 7 C s 97 21.559798 4 C s 271 20.728922 10 C s 184 -11.325416 7 C s 362 -9.966166 13 C s 304 -8.628967 11 F s 358 -8.148742 13 C s 333 -7.968971 12 F s 101 -7.544588 4 C s 39 -6.230022 2 C s Vector 162 Occ=0.000000D+00 E= 7.112227D-01 MO Center= -1.8D-01, 1.3D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.207243 4 C s 358 -18.080920 13 C s 275 -12.922395 10 C s 43 -10.598198 2 C s 271 8.592392 10 C s 97 6.377021 4 C s 159 -5.691711 6 F s 420 5.547361 15 F s 103 4.631861 4 C py 354 4.269963 13 C s Vector 163 Occ=0.000000D+00 E= 7.294205D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.410335 10 C s 275 15.348341 10 C s 97 14.982147 4 C s 362 -9.247001 13 C s 39 -7.675300 2 C s 188 -6.852548 7 C s 333 5.970044 12 F s 184 4.378747 7 C s 43 4.252314 2 C s 217 -4.129385 8 F s Vector 164 Occ=0.000000D+00 E= 7.533514D-01 MO Center= 3.9D-01, -1.3D-01, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.654652 7 C s 275 -20.167759 10 C s 101 -13.377990 4 C s 39 13.269136 2 C s 43 7.832360 2 C s 184 -7.695921 7 C s 271 -5.536933 10 C s 360 5.421703 13 C py 391 4.936835 14 F s 246 4.518805 9 F s Vector 165 Occ=0.000000D+00 E= 7.668673D-01 MO Center= -2.5D-01, -1.8D-01, 1.9D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.333067 7 C s 39 -16.051045 2 C s 101 16.071326 4 C s 188 -12.635697 7 C s 358 -12.419209 13 C s 275 11.924818 10 C s 43 -8.035145 2 C s 217 -5.467518 8 F s 180 -5.432835 7 C s 362 -4.807365 13 C s Vector 166 Occ=0.000000D+00 E= 7.859198D-01 MO Center= -9.6D-01, 5.9D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.885436 13 C s 275 -12.093412 10 C s 39 -11.805312 2 C s 188 11.364293 7 C s 271 -10.529432 10 C s 184 7.333475 7 C s 101 -7.019821 4 C s 97 6.713645 4 C s 362 6.184294 13 C s 14 6.123958 1 F s Vector 167 Occ=0.000000D+00 E= 7.993557D-01 MO Center= -2.6D-01, 1.9D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.107282 4 C s 271 -22.240908 10 C s 39 -20.371261 2 C s 358 17.703559 13 C s 275 7.726565 10 C s 93 -5.643544 4 C s 99 5.006035 4 C py 267 4.852557 10 C s 185 4.284419 7 C px 333 4.120523 12 F s Vector 168 Occ=0.000000D+00 E= 8.097194D-01 MO Center= 5.7D-01, 1.1D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.613422 2 C s 271 7.101337 10 C s 275 5.917937 10 C s 362 -4.919166 13 C s 14 -4.178054 1 F s 184 -3.963734 7 C s 35 -3.870895 2 C s 186 -3.876316 7 C py 101 3.158207 4 C s 449 2.986069 16 F s Vector 169 Occ=0.000000D+00 E= 8.256858D-01 MO Center= -9.4D-02, -4.8D-01, 3.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.097558 7 C s 271 -14.474866 10 C s 97 -10.841354 4 C s 101 -8.428642 4 C s 43 8.086909 2 C s 180 -5.629222 7 C s 187 5.391236 7 C pz 358 -4.921877 13 C s 449 4.925530 16 F s 359 4.698098 13 C px Vector 170 Occ=0.000000D+00 E= 8.876924D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.975024 4 C s 275 -6.395411 10 C s 188 -4.081979 7 C s 130 -3.862313 5 F s 185 -3.660602 7 C px 189 3.353649 7 C px 102 3.023348 4 C px 333 2.956227 12 F s 100 2.940720 4 C pz 273 -2.801219 10 C py Vector 171 Occ=0.000000D+00 E= 9.137123D-01 MO Center= -3.1D-01, 1.3D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.735453 10 C s 97 -11.005539 4 C s 186 -7.679522 7 C py 358 -6.297507 13 C s 100 -5.784539 4 C pz 39 5.646638 2 C s 246 4.941231 9 F s 273 4.688680 10 C py 130 4.389027 5 F s 217 -4.190011 8 F s Vector 172 Occ=0.000000D+00 E= 9.722264D-01 MO Center= -6.6D-01, 3.3D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.872606 2 C s 271 7.165479 10 C s 275 5.148732 10 C s 40 4.716555 2 C px 101 3.685943 4 C s 333 -3.636407 12 F s 98 -3.557705 4 C px 362 -3.548782 13 C s 273 3.089041 10 C py 35 -2.849793 2 C s Vector 173 Occ=0.000000D+00 E= 9.818411D-01 MO Center= -5.1D-01, 2.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.899549 10 C s 188 6.832362 7 C s 358 -5.789059 13 C s 271 4.655096 10 C s 362 4.085698 13 C s 100 -3.100952 4 C pz 304 -3.074059 11 F s 187 2.744956 7 C pz 272 2.257073 10 C px 101 -2.195981 4 C s Vector 174 Occ=0.000000D+00 E= 9.975329D-01 MO Center= -7.5D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.311616 10 C s 362 -4.572717 13 C s 101 4.349770 4 C s 100 3.785497 4 C pz 188 -3.796171 7 C s 159 3.638398 6 F s 186 -3.583115 7 C py 97 2.695241 4 C s 184 -2.267815 7 C s 420 2.240740 15 F s Vector 175 Occ=0.000000D+00 E= 1.026904D+00 MO Center= 1.2D-02, -7.3D-02, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.119600 2 C s 97 -8.279809 4 C s 358 -8.296242 13 C s 271 5.295596 10 C s 272 -5.054052 10 C px 362 -4.813628 13 C s 275 4.607427 10 C s 99 -3.826587 4 C py 359 3.014219 13 C px 449 2.941088 16 F s Vector 176 Occ=0.000000D+00 E= 1.028834D+00 MO Center= -2.9D-01, 2.2D-01, 6.0D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.467212 7 C s 184 6.826862 7 C s 101 -6.646411 4 C s 362 -5.538581 13 C s 272 4.216975 10 C px 185 -3.976031 7 C px 97 -3.954946 4 C s 189 -3.240124 7 C px 98 -3.106141 4 C px 100 -2.837960 4 C pz Vector 177 Occ=0.000000D+00 E= 1.059597D+00 MO Center= 3.5D-02, -1.3D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.423412 2 C s 101 -6.638684 4 C s 185 -4.724479 7 C px 360 4.112034 13 C py 97 -3.856238 4 C s 186 -3.570780 7 C py 246 3.364808 9 F s 420 -3.355849 15 F s 274 -3.267045 10 C pz 98 -3.022558 4 C px Vector 178 Occ=0.000000D+00 E= 1.077971D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.703488 4 C s 188 -11.205279 7 C s 184 -6.754049 7 C s 97 4.938605 4 C s 100 4.523938 4 C pz 43 -4.178103 2 C s 39 -4.003082 2 C s 273 3.806790 10 C py 42 -3.366086 2 C pz 362 3.121675 13 C s Vector 179 Occ=0.000000D+00 E= 1.110341D+00 MO Center= -5.5D-01, 1.2D-01, -8.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.911535 7 C s 271 -7.762037 10 C s 275 -6.368733 10 C s 188 4.894491 7 C s 358 4.572262 13 C s 359 -3.852154 13 C px 449 -3.737956 16 F s 272 3.647129 10 C px 101 -3.482168 4 C s 97 -3.389953 4 C s Vector 180 Occ=0.000000D+00 E= 1.135630D+00 MO Center= 2.1D-02, 6.5D-02, 5.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.975615 4 C s 275 -9.099729 10 C s 97 8.260651 4 C s 271 -6.780284 10 C s 43 -5.569021 2 C s 39 -5.317490 2 C s 186 -4.629522 7 C py 99 4.126083 4 C py 217 -3.452024 8 F s 41 3.315224 2 C py Vector 181 Occ=0.000000D+00 E= 1.147199D+00 MO Center= -5.1D-01, 1.3D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.014280 7 C pz 42 -3.194581 2 C pz 275 -3.124354 10 C s 360 -2.838415 13 C py 246 2.715910 9 F s 72 -2.666844 3 F s 43 2.517760 2 C s 362 2.360804 13 C s 449 2.284138 16 F s 39 2.267237 2 C s Vector 182 Occ=0.000000D+00 E= 1.178627D+00 MO Center= -7.2D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.780216 7 C s 271 -8.719182 10 C s 358 5.101629 13 C s 184 3.739602 7 C s 272 3.459270 10 C px 14 3.440786 1 F s 361 -3.300440 13 C pz 275 -2.963232 10 C s 101 -2.768880 4 C s 42 -2.541139 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190255D+00 MO Center= -4.9D-01, 3.0D-01, 1.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.752149 4 C s 271 9.456845 10 C s 188 -8.775390 7 C s 184 -6.839811 7 C s 358 -5.551912 13 C s 361 4.238326 13 C pz 43 -4.006894 2 C s 42 -3.883505 2 C pz 275 3.299416 10 C s 97 3.186328 4 C s Vector 184 Occ=0.000000D+00 E= 1.205282D+00 MO Center= -3.2D-01, 1.1D-01, -3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.404940 7 C s 271 -5.932723 10 C s 188 4.612917 7 C s 97 -4.006127 4 C s 39 3.691139 2 C s 358 3.555289 13 C s 187 3.155072 7 C pz 41 -3.059197 2 C py 190 2.047604 7 C py 185 2.022910 7 C px Vector 185 Occ=0.000000D+00 E= 1.218574D+00 MO Center= -6.3D-01, 3.8D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.640109 2 C py 271 -5.059158 10 C s 39 -4.499569 2 C s 98 -4.142088 4 C px 184 3.643952 7 C s 99 2.599707 4 C py 10 -2.434402 1 F s 186 2.317550 7 C py 359 2.262917 13 C px 101 -2.157784 4 C s Vector 186 Occ=0.000000D+00 E= 1.243761D+00 MO Center= -7.2D-02, -1.3D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.511620 13 C s 271 -5.855819 10 C s 39 5.797580 2 C s 361 -5.018470 13 C pz 274 -4.217294 10 C pz 184 4.029827 7 C s 43 3.832565 2 C s 99 -3.039830 4 C py 101 -2.723826 4 C s 372 -2.560697 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255791D+00 MO Center= 2.8D-01, 9.0D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.839216 13 C s 39 3.228514 2 C s 98 3.212111 4 C px 449 -2.760886 16 F s 101 -2.392341 4 C s 275 2.284931 10 C s 359 -2.121218 13 C px 180 -2.012980 7 C s 185 1.975069 7 C px 272 -1.895165 10 C px Vector 188 Occ=0.000000D+00 E= 1.259978D+00 MO Center= -1.7D-02, 1.0D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.626982 4 C s 188 4.176682 7 C s 184 -3.779804 7 C s 14 3.068494 1 F s 101 -3.073772 4 C s 39 -2.928102 2 C s 333 -2.936935 12 F s 273 2.801354 10 C py 391 2.468325 14 F s 42 -2.285199 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265312D+00 MO Center= 1.5D-01, 2.6D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.205611 7 C s 271 -12.979614 10 C s 97 -8.911329 4 C s 101 5.632149 4 C s 267 4.723693 10 C s 180 -3.952229 7 C s 288 3.615130 10 C dyy 43 -3.453525 2 C s 285 3.154859 10 C dxx 290 3.097583 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286487D+00 MO Center= -7.8D-02, -1.8D-01, -4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.851880 7 C s 97 -3.449496 4 C s 43 -3.183180 2 C s 14 -3.105463 1 F s 39 2.781396 2 C s 304 2.353085 11 F s 242 2.320657 9 F s 188 2.173540 7 C s 180 -2.108136 7 C s 159 2.031128 6 F s Vector 191 Occ=0.000000D+00 E= 1.294804D+00 MO Center= -1.6D-02, -6.9D-02, -3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.197140 10 C s 101 4.082065 4 C s 97 -3.623255 4 C s 188 -3.166663 7 C s 362 -3.033680 13 C s 72 -2.877402 3 F s 159 -2.479080 6 F s 100 -2.246704 4 C pz 272 -2.140922 10 C px 42 -2.104315 2 C pz Vector 192 Occ=0.000000D+00 E= 1.299646D+00 MO Center= 6.8D-01, 1.0D-01, 7.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.139720 10 C s 43 -6.062247 2 C s 101 5.934523 4 C s 362 -5.500810 13 C s 420 3.219072 15 F s 188 -2.611928 7 C s 184 -2.586367 7 C s 97 -2.518213 4 C s 186 -2.416826 7 C py 217 -2.334071 8 F s Vector 193 Occ=0.000000D+00 E= 1.310652D+00 MO Center= 1.6D-01, -2.4D-01, -2.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.344967 10 C s 391 2.473757 14 F s 101 2.292686 4 C s 72 2.203514 3 F s 97 2.194093 4 C s 98 -2.168396 4 C px 185 -2.105997 7 C px 449 -2.016699 16 F s 184 -1.789364 7 C s 242 1.743267 9 F s Vector 194 Occ=0.000000D+00 E= 1.315507D+00 MO Center= 2.7D-01, -6.6D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.331110 10 C s 362 -8.293691 13 C s 43 -4.546143 2 C s 358 3.949518 13 C s 101 3.512346 4 C s 184 -3.347832 7 C s 246 -2.939620 9 F s 271 -2.584668 10 C s 203 2.370677 7 C dzz 185 2.300977 7 C px Vector 195 Occ=0.000000D+00 E= 1.320953D+00 MO Center= -2.8D-01, 4.7D-01, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.758405 10 C s 188 -4.653835 7 C s 358 -4.173893 13 C s 97 -4.036767 4 C s 43 3.509723 2 C s 329 -3.397193 12 F s 362 3.144403 13 C s 274 2.515826 10 C pz 184 2.497088 7 C s 101 -2.476813 4 C s Vector 196 Occ=0.000000D+00 E= 1.324012D+00 MO Center= -2.1D-01, -1.5D-01, -6.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.718707 4 C px 188 3.486213 7 C s 185 3.351718 7 C px 184 -3.170792 7 C s 217 -3.079559 8 F s 39 2.349485 2 C s 68 2.191257 3 F s 274 2.023233 10 C pz 420 -1.954359 15 F s 41 -1.778221 2 C py Vector 197 Occ=0.000000D+00 E= 1.332734D+00 MO Center= 2.7D-01, 1.1D-01, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.173536 2 C s 101 -8.862572 4 C s 39 -4.376164 2 C s 188 -3.982885 7 C s 184 3.776109 7 C s 159 2.778582 6 F s 275 2.654133 10 C s 103 -2.449377 4 C py 97 -2.430188 4 C s 271 -2.393705 10 C s Vector 198 Occ=0.000000D+00 E= 1.341842D+00 MO Center= 9.6D-02, -3.2D-03, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.217721 4 C s 184 9.690027 7 C s 97 -9.004990 4 C s 188 -5.820407 7 C s 358 -5.479955 13 C s 43 -4.403231 2 C s 93 2.712781 4 C s 98 -2.496514 4 C px 180 -2.367810 7 C s 449 2.308692 16 F s Vector 199 Occ=0.000000D+00 E= 1.343636D+00 MO Center= -1.1D-01, 7.4D-02, 3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.765842 13 C s 188 -7.103231 7 C s 97 6.845774 4 C s 101 6.124090 4 C s 39 -5.964857 2 C s 271 -5.264979 10 C s 43 -4.907958 2 C s 278 -3.597338 10 C pz 449 -3.594908 16 F s 275 -3.375083 10 C s Vector 200 Occ=0.000000D+00 E= 1.350136D+00 MO Center= -5.9D-01, -3.9D-02, -4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.254677 10 C s 275 -6.383839 10 C s 101 5.669221 4 C s 97 -3.170304 4 C s 43 -2.744280 2 C s 267 -2.283495 10 C s 184 -2.195517 7 C s 242 2.175044 9 F s 416 1.954747 15 F s 159 -1.928559 6 F s Vector 201 Occ=0.000000D+00 E= 1.355676D+00 MO Center= 1.6D-01, 6.4D-02, 4.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.770110 7 C s 184 -7.669531 7 C s 275 -6.315872 10 C s 271 5.388257 10 C s 362 -3.568040 13 C s 97 3.510875 4 C s 274 -3.309447 10 C pz 278 2.926418 10 C pz 43 -2.824718 2 C s 187 -2.706254 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359515D+00 MO Center= -1.7D-01, -4.5D-01, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.362572 7 C s 362 -5.871561 13 C s 101 -5.114395 4 C s 39 3.996116 2 C s 43 3.985202 2 C s 213 3.439225 8 F s 217 -3.315630 8 F s 271 2.643630 10 C s 191 2.603662 7 C pz 391 2.290073 14 F s Vector 203 Occ=0.000000D+00 E= 1.365352D+00 MO Center= 1.2D-01, 9.4D-02, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.027069 2 C s 101 -10.430933 4 C s 362 -9.253212 13 C s 275 8.995306 10 C s 103 -4.587979 4 C py 278 3.253609 10 C pz 188 -2.926489 7 C s 45 -2.823398 2 C py 387 -2.737447 14 F s 391 2.651660 14 F s Vector 204 Occ=0.000000D+00 E= 1.372579D+00 MO Center= -3.7D-02, 1.2D-01, -4.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.784706 4 C s 275 10.214401 10 C s 188 -9.938085 7 C s 362 -7.530830 13 C s 43 -6.701380 2 C s 97 -4.617070 4 C s 184 3.829841 7 C s 271 -3.517265 10 C s 39 -2.912024 2 C s 189 2.849688 7 C px Vector 205 Occ=0.000000D+00 E= 1.379310D+00 MO Center= 4.0D-01, 4.5D-03, 3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.844163 10 C s 101 -9.250586 4 C s 188 -5.658711 7 C s 189 -4.848958 7 C px 271 -3.674694 10 C s 191 -3.529189 7 C pz 97 3.272768 4 C s 278 -3.030453 10 C pz 276 -2.945475 10 C px 102 -2.579642 4 C px Vector 206 Occ=0.000000D+00 E= 1.384487D+00 MO Center= 4.6D-01, -2.6D-01, 5.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.350414 10 C s 188 -6.269836 7 C s 362 -5.631102 13 C s 43 5.116734 2 C s 358 -3.637190 13 C s 300 3.334328 11 F s 387 2.333230 14 F s 101 -2.152721 4 C s 272 -2.154357 10 C px 97 -2.094120 4 C s Vector 207 Occ=0.000000D+00 E= 1.387249D+00 MO Center= -2.7D-03, 2.8D-01, 7.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.981756 4 C s 188 -4.717488 7 C s 362 -4.590550 13 C s 184 4.081354 7 C s 358 3.384225 13 C s 97 2.601604 4 C s 43 -2.446238 2 C s 189 2.447328 7 C px 126 2.243433 5 F s 242 -2.177145 9 F s Vector 208 Occ=0.000000D+00 E= 1.392006D+00 MO Center= -1.2D-02, 4.0D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.372864 7 C s 275 -15.583606 10 C s 101 -8.798815 4 C s 362 6.681645 13 C s 39 -5.312764 2 C s 97 4.338616 4 C s 102 -3.870815 4 C px 43 -3.275369 2 C s 300 -3.251589 11 F s 14 2.262530 1 F s Vector 209 Occ=0.000000D+00 E= 1.395909D+00 MO Center= -5.4D-02, -2.7D-01, 8.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.033430 7 C s 101 -10.876832 4 C s 184 7.193757 7 C s 358 -6.906440 13 C s 275 -4.706772 10 C s 274 3.514228 10 C pz 102 -3.095679 4 C px 278 2.662118 10 C pz 445 2.652180 16 F s 189 -2.116404 7 C px Vector 210 Occ=0.000000D+00 E= 1.409230D+00 MO Center= 1.3D-01, 1.6D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.738278 4 C s 275 -16.941509 10 C s 362 6.480759 13 C s 189 5.949820 7 C px 271 5.122148 10 C s 358 -4.991054 13 C s 184 -4.806451 7 C s 43 -4.642085 2 C s 191 3.824347 7 C pz 102 3.768458 4 C px Vector 211 Occ=0.000000D+00 E= 1.413450D+00 MO Center= -4.8D-01, 9.2D-01, 3.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.559095 2 C s 275 5.313751 10 C s 362 -5.134076 13 C s 43 -4.441751 2 C s 188 3.755299 7 C s 416 -3.239471 15 F s 10 -3.073547 1 F s 14 3.056051 1 F s 97 -2.859737 4 C s 99 -2.408510 4 C py Vector 212 Occ=0.000000D+00 E= 1.420010D+00 MO Center= 8.0D-01, -2.3D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.622275 7 C s 275 -17.800102 10 C s 362 4.837899 13 C s 101 -3.832560 4 C s 191 3.568408 7 C pz 278 2.733873 10 C pz 276 2.443267 10 C px 277 2.447933 10 C py 271 -2.100980 10 C s 97 -1.697619 4 C s Vector 213 Occ=0.000000D+00 E= 1.426419D+00 MO Center= -2.7D-02, -4.3D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.112352 10 C s 362 -8.866766 13 C s 188 -4.933734 7 C s 271 -4.818880 10 C s 43 4.791506 2 C s 358 4.427413 13 C s 278 4.328916 10 C pz 97 3.858047 4 C s 213 -2.918891 8 F s 103 -2.797618 4 C py Vector 214 Occ=0.000000D+00 E= 1.430500D+00 MO Center= -3.8D-01, 6.9D-02, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.473426 7 C s 275 -20.678630 10 C s 101 -20.227712 4 C s 102 -4.730307 4 C px 278 4.345403 10 C pz 190 4.224896 7 C py 191 4.208573 7 C pz 246 -3.990254 9 F s 43 3.961678 2 C s 276 3.147187 10 C px Vector 215 Occ=0.000000D+00 E= 1.437044D+00 MO Center= 3.3D-01, -2.5D-01, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.172366 7 C s 101 -14.252098 4 C s 358 -5.808956 13 C s 97 5.537206 4 C s 43 5.224619 2 C s 271 -3.751609 10 C s 362 -3.614928 13 C s 275 -3.310225 10 C s 361 -3.036762 13 C pz 416 2.383489 15 F s Vector 216 Occ=0.000000D+00 E= 1.442894D+00 MO Center= -5.8D-01, 2.1D-01, 1.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.080785 7 C s 43 -9.125035 2 C s 184 -5.826750 7 C s 39 -4.558633 2 C s 103 3.966131 4 C py 189 -3.428277 7 C px 360 -3.173824 13 C py 99 -3.082400 4 C py 102 -2.668800 4 C px 41 -2.617309 2 C py Vector 217 Occ=0.000000D+00 E= 1.459279D+00 MO Center= -1.2D-01, 1.5D-01, 8.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.086293 2 C s 101 -5.488680 4 C s 188 4.098202 7 C s 271 4.097038 10 C s 72 -2.959723 3 F s 362 2.914614 13 C s 387 2.740827 14 F s 333 -2.597951 12 F s 184 -2.445586 7 C s 304 -2.438695 11 F s Vector 218 Occ=0.000000D+00 E= 1.464755D+00 MO Center= 1.0D-01, 3.4D-01, -5.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.439576 13 C s 188 -8.301478 7 C s 275 -7.627873 10 C s 271 7.508491 10 C s 43 6.532756 2 C s 278 -3.943014 10 C pz 101 -2.963543 4 C s 365 -2.694273 13 C pz 449 -2.542490 16 F s 130 2.480391 5 F s Vector 219 Occ=0.000000D+00 E= 1.466587D+00 MO Center= 4.3D-02, 4.9D-02, 9.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.944489 4 C s 188 -9.141857 7 C s 39 -5.963509 2 C s 97 4.925505 4 C s 189 3.821097 7 C px 126 3.161750 5 F s 43 -3.014778 2 C s 130 -3.015063 5 F s 102 2.739634 4 C px 274 -2.698439 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482511D+00 MO Center= -4.3D-01, 3.7D-01, -9.1D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.296467 10 C s 101 7.476077 4 C s 362 -7.003749 13 C s 184 -6.594935 7 C s 130 -4.280661 5 F s 358 3.883152 13 C s 333 -3.702047 12 F s 159 -3.356833 6 F s 97 3.250687 4 C s 329 3.222250 12 F s Vector 221 Occ=0.000000D+00 E= 1.487552D+00 MO Center= 9.1D-02, -2.2D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.831276 4 C s 358 5.061910 13 C s 271 -4.040680 10 C s 362 -3.905228 13 C s 246 -3.251360 9 F s 188 3.223268 7 C s 387 -3.036748 14 F s 274 -2.743164 10 C pz 191 2.591713 7 C pz 102 2.493955 4 C px Vector 222 Occ=0.000000D+00 E= 1.497633D+00 MO Center= -4.0D-01, 1.5D-01, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.107268 10 C s 43 -6.376653 2 C s 362 -5.273292 13 C s 39 -4.198899 2 C s 97 -3.954192 4 C s 101 -3.829164 4 C s 271 3.456404 10 C s 188 3.281059 7 C s 68 -3.147465 3 F s 358 -3.029307 13 C s Vector 223 Occ=0.000000D+00 E= 1.501393D+00 MO Center= 6.3D-03, 3.5D-02, -3.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.584745 10 C s 101 -13.877472 4 C s 362 -10.632596 13 C s 39 8.677303 2 C s 43 6.520892 2 C s 304 -5.024069 11 F s 185 4.851599 7 C px 276 -4.454314 10 C px 97 4.077955 4 C s 333 -4.003157 12 F s Vector 224 Occ=0.000000D+00 E= 1.509844D+00 MO Center= 3.4D-01, -2.3D-01, 5.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.342618 13 C s 188 7.815524 7 C s 275 -7.040946 10 C s 391 -4.054336 14 F s 420 -4.014674 15 F s 354 -3.632292 13 C s 359 3.567075 13 C px 184 3.345432 7 C s 39 3.310936 2 C s 445 3.096286 16 F s Vector 225 Occ=0.000000D+00 E= 1.516683D+00 MO Center= -6.8D-01, -2.0D-01, -4.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.987385 4 C s 43 -10.837440 2 C s 358 8.174636 13 C s 39 6.120863 2 C s 362 -4.677483 13 C s 130 -4.171581 5 F s 217 -4.037677 8 F s 72 -3.200798 3 F s 449 -3.109275 16 F s 102 3.062556 4 C px Vector 226 Occ=0.000000D+00 E= 1.540493D+00 MO Center= 1.6D-01, -1.5D-01, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.882599 10 C s 101 -12.082288 4 C s 362 -6.837503 13 C s 271 6.439054 10 C s 97 -4.809775 4 C s 358 4.618020 13 C s 43 4.055032 2 C s 189 -4.007827 7 C px 391 -3.700588 14 F s 130 3.512512 5 F s Vector 227 Occ=0.000000D+00 E= 1.542437D+00 MO Center= -1.2D-01, 3.0D-01, -5.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.589349 4 C s 275 17.553014 10 C s 188 -15.071429 7 C s 43 -14.264991 2 C s 362 -9.730414 13 C s 97 -7.717626 4 C s 358 -6.561101 13 C s 184 6.496848 7 C s 333 -5.625808 12 F s 130 -5.014969 5 F s Vector 228 Occ=0.000000D+00 E= 1.545424D+00 MO Center= -3.4D-01, 1.0D-01, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.509245 10 C s 188 -12.625217 7 C s 271 -8.303332 10 C s 358 8.195576 13 C s 39 -7.222400 2 C s 101 7.036497 4 C s 184 6.515346 7 C s 362 -5.919264 13 C s 97 4.258152 4 C s 43 -3.208452 2 C s Vector 229 Occ=0.000000D+00 E= 1.557330D+00 MO Center= 4.0D-01, -3.7D-02, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.760116 7 C s 362 -6.106005 13 C s 271 -4.824026 10 C s 275 4.663074 10 C s 184 -4.320074 7 C s 43 -3.769630 2 C s 97 -3.584256 4 C s 217 -2.560909 8 F s 290 2.440862 10 C dzz 40 2.213220 2 C px Vector 230 Occ=0.000000D+00 E= 1.581879D+00 MO Center= -5.9D-01, 2.9D-01, -4.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.250090 2 C s 101 -14.944852 4 C s 43 11.684072 2 C s 358 -4.664649 13 C s 97 4.363201 4 C s 35 -4.224886 2 C s 246 4.206628 9 F s 275 3.610101 10 C s 58 -3.474410 2 C dzz 449 3.207005 16 F s Vector 231 Occ=0.000000D+00 E= 1.582987D+00 MO Center= -2.9D-01, -2.3D-01, -2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.413386 4 C s 358 -10.261803 13 C s 43 -7.238480 2 C s 271 -6.683234 10 C s 97 5.738897 4 C s 188 -4.363001 7 C s 275 -4.336888 10 C s 184 3.848565 7 C s 333 3.665170 12 F s 354 3.380804 13 C s Vector 232 Occ=0.000000D+00 E= 1.590830D+00 MO Center= 4.7D-01, -2.6D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.425397 7 C s 101 -11.655363 4 C s 362 -10.052070 13 C s 275 8.607956 10 C s 217 -6.260871 8 F s 184 6.160115 7 C s 333 -5.520600 12 F s 246 -5.324015 9 F s 271 4.815221 10 C s 39 4.524596 2 C s Vector 233 Occ=0.000000D+00 E= 1.609080D+00 MO Center= 1.4D-02, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.899087 10 C s 97 -9.581905 4 C s 43 -5.497735 2 C s 358 5.008281 13 C s 184 -4.811353 7 C s 188 4.431226 7 C s 333 -3.855621 12 F s 275 -3.766715 10 C s 362 3.137661 13 C s 101 2.829112 4 C s Vector 234 Occ=0.000000D+00 E= 1.616470D+00 MO Center= -2.4D-01, 8.2D-02, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.503697 4 C s 271 -13.482414 10 C s 275 -11.429352 10 C s 358 -10.632790 13 C s 101 9.420956 4 C s 43 -4.653218 2 C s 333 4.532715 12 F s 93 -4.075643 4 C s 187 4.080913 7 C pz 130 -3.985670 5 F s Vector 235 Occ=0.000000D+00 E= 1.623780D+00 MO Center= 1.0D-01, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.015353 7 C s 101 10.110377 4 C s 39 -8.088553 2 C s 180 -7.684802 7 C s 43 -7.345552 2 C s 198 -6.043973 7 C dxx 246 -5.960101 9 F s 275 5.929801 10 C s 358 -5.824704 13 C s 97 -5.370863 4 C s Vector 236 Occ=0.000000D+00 E= 1.646222D+00 MO Center= 4.7D-01, 1.0D-01, 7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.412298 13 C s 271 -11.990993 10 C s 97 11.325417 4 C s 101 8.345176 4 C s 43 -6.560483 2 C s 39 5.956224 2 C s 275 -5.841288 10 C s 354 -4.837780 13 C s 362 4.429625 13 C s 375 -3.959708 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664644D+00 MO Center= 4.4D-01, 3.7D-02, -4.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.982638 7 C s 188 12.452764 7 C s 101 -10.112483 4 C s 358 -6.728918 13 C s 97 -5.385297 4 C s 275 -5.353412 10 C s 43 4.992368 2 C s 180 -4.337047 7 C s 203 -3.707285 7 C dzz 217 -3.383674 8 F s Vector 238 Occ=0.000000D+00 E= 1.665895D+00 MO Center= -1.1D-02, -2.9D-01, -3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.400186 7 C s 275 -10.438962 10 C s 358 -10.281931 13 C s 188 9.106704 7 C s 39 -7.289393 2 C s 97 -7.170866 4 C s 271 -6.596106 10 C s 362 5.053756 13 C s 180 -4.880261 7 C s 201 -4.400389 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694544D+00 MO Center= 7.4D-03, -1.5D-01, 9.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.881054 10 C s 97 20.328833 4 C s 358 -19.971687 13 C s 39 -9.567976 2 C s 101 9.273725 4 C s 275 7.022421 10 C s 267 -6.602899 10 C s 184 -5.521385 7 C s 159 -5.421421 6 F s 43 -5.258079 2 C s Vector 240 Occ=0.000000D+00 E= 1.710060D+00 MO Center= -1.7D-01, 3.1D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.510073 2 C s 97 -12.674231 4 C s 358 -10.788569 13 C s 43 5.904316 2 C s 184 -4.945592 7 C s 35 -4.890638 2 C s 272 -4.886279 10 C px 40 4.739001 2 C px 186 -4.591534 7 C py 188 -4.573455 7 C s Vector 241 Occ=0.000000D+00 E= 1.750355D+00 MO Center= -1.9D-01, 4.2D-02, -3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.366321 4 C s 39 19.109734 2 C s 271 13.531702 10 C s 101 9.319955 4 C s 358 -8.213594 13 C s 275 -7.619764 10 C s 35 -6.061994 2 C s 93 5.049701 4 C s 53 -4.567659 2 C dxx 56 -3.706132 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771630D+00 MO Center= 8.5D-02, -2.8D-01, -1.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.572081 7 C s 271 -13.717944 10 C s 358 11.518685 13 C s 97 -10.581451 4 C s 188 -10.444129 7 C s 180 -5.528622 7 C s 275 5.552484 10 C s 198 -3.963493 7 C dxx 213 -3.810782 8 F s 203 -3.676815 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793377D+00 MO Center= -1.8D-01, 1.3D-02, -1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.338669 10 C s 184 -3.897128 7 C s 242 3.261489 9 F s 304 -3.029538 11 F s 126 -2.996603 5 F s 100 2.798220 4 C pz 213 -2.728826 8 F s 387 -2.723197 14 F s 267 -2.513296 10 C s 275 2.464143 10 C s Vector 244 Occ=0.000000D+00 E= 1.829734D+00 MO Center= -2.3D-01, 3.8D-01, 9.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.611329 2 C s 271 6.723109 10 C s 97 5.577612 4 C s 184 4.545797 7 C s 242 -3.249899 9 F s 445 -3.119164 16 F s 187 -2.757014 7 C pz 10 -2.572875 1 F s 329 -2.473178 12 F s 68 -2.332357 3 F s Vector 245 Occ=0.000000D+00 E= 1.958222D+00 MO Center= 1.0D-02, -1.5D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.843564 7 C s 275 -4.743057 10 C s 97 -3.822034 4 C s 39 2.917681 2 C s 101 -2.749852 4 C s 358 -2.278848 13 C s 449 1.407838 16 F s 271 1.056961 10 C s 276 1.061580 10 C px 191 0.968702 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975458D+00 MO Center= 6.2D-01, -5.6D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.567166 4 C s 39 -4.195197 2 C s 184 -3.139630 7 C s 275 2.239196 10 C s 362 -1.951479 13 C s 188 1.830459 7 C s 271 1.783641 10 C s 43 -1.317811 2 C s 185 1.289042 7 C px 93 -1.153766 4 C s Vector 247 Occ=0.000000D+00 E= 1.991527D+00 MO Center= 2.8D-01, 2.5D-03, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.973891 2 C s 97 -3.282721 4 C s 188 -1.976801 7 C s 43 1.942093 2 C s 358 1.737358 13 C s 189 1.416868 7 C px 40 1.391691 2 C px 35 -1.217395 2 C s 246 1.174915 9 F s 14 -1.024741 1 F s Vector 248 Occ=0.000000D+00 E= 2.001911D+00 MO Center= 1.1D-02, 3.8D-02, 3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.391026 2 C s 188 -3.024303 7 C s 184 -2.230290 7 C s 271 1.905892 10 C s 97 -1.848080 4 C s 358 -1.844986 13 C s 14 -1.614408 1 F s 100 1.516008 4 C pz 273 -1.446695 10 C py 101 1.436874 4 C s Vector 249 Occ=0.000000D+00 E= 2.009890D+00 MO Center= 3.2D-02, -7.4D-02, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.057997 10 C s 101 3.680729 4 C s 188 -3.665230 7 C s 97 -2.403091 4 C s 43 -1.897771 2 C s 39 1.445940 2 C s 126 1.348418 5 F s 362 -1.123731 13 C s 445 1.099371 16 F s 100 -1.081456 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028758D+00 MO Center= -4.3D-01, -8.2D-02, -6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.756258 4 C s 39 4.371874 2 C s 187 2.310758 7 C pz 188 2.101378 7 C s 272 1.466702 10 C px 274 1.415054 10 C pz 275 1.409222 10 C s 93 1.345550 4 C s 184 1.224582 7 C s 242 1.138186 9 F s Vector 251 Occ=0.000000D+00 E= 2.037077D+00 MO Center= 6.1D-01, -1.1D-01, 9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.331003 4 C s 39 -2.902568 2 C s 184 -2.634600 7 C s 188 -2.485760 7 C s 43 -2.452815 2 C s 358 -2.463290 13 C s 97 2.352349 4 C s 360 1.698471 13 C py 449 -1.556982 16 F s 391 1.524752 14 F s Vector 252 Occ=0.000000D+00 E= 2.043919D+00 MO Center= 7.7D-01, -2.1D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.754024 2 C s 184 -2.279791 7 C s 272 2.018692 10 C px 275 -1.995506 10 C s 362 1.983611 13 C s 300 -1.952241 11 F s 329 -1.893123 12 F s 97 1.771977 4 C s 358 1.763528 13 C s 359 -1.655633 13 C px Vector 253 Occ=0.000000D+00 E= 2.053944D+00 MO Center= 4.8D-02, 4.4D-02, -2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.837001 7 C s 362 -4.375225 13 C s 275 3.163661 10 C s 43 -2.838227 2 C s 39 2.530546 2 C s 184 2.318079 7 C s 358 1.867204 13 C s 333 -1.813377 12 F s 217 -1.640194 8 F s 271 1.633275 10 C s Vector 254 Occ=0.000000D+00 E= 2.064188D+00 MO Center= 8.9D-02, -2.2D-01, -5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.624254 10 C s 97 -4.111366 4 C s 101 -3.039590 4 C s 271 2.986172 10 C s 188 -2.456531 7 C s 43 1.700917 2 C s 358 -1.701930 13 C s 39 1.658156 2 C s 191 -1.417463 7 C pz 184 -1.324177 7 C s Vector 255 Occ=0.000000D+00 E= 2.073585D+00 MO Center= -2.8D-01, -3.3D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.570349 13 C s 101 4.106122 4 C s 362 -3.766037 13 C s 39 2.913122 2 C s 97 -2.659733 4 C s 274 -2.639640 10 C pz 184 -2.381429 7 C s 271 -1.555854 10 C s 189 1.534133 7 C px 278 1.467980 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086319D+00 MO Center= 8.6D-02, 4.6D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.782928 7 C s 43 -4.001973 2 C s 184 3.275307 7 C s 14 2.444472 1 F s 271 -2.360448 10 C s 97 2.296981 4 C s 101 2.276854 4 C s 39 -2.213556 2 C s 217 -1.605148 8 F s 358 1.581703 13 C s Vector 257 Occ=0.000000D+00 E= 2.090995D+00 MO Center= 4.8D-01, -4.0D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.417326 2 C s 358 4.940268 13 C s 188 -4.877176 7 C s 101 3.949089 4 C s 184 -3.509575 7 C s 97 2.747331 4 C s 35 -1.753339 2 C s 271 -1.600703 10 C s 354 -1.482066 13 C s 242 -1.472385 9 F s Vector 258 Occ=0.000000D+00 E= 2.100713D+00 MO Center= 2.6D-01, 1.2D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.618831 10 C s 97 3.922576 4 C s 358 2.343758 13 C s 101 -2.044974 4 C s 189 -2.008301 7 C px 213 -1.878921 8 F s 271 -1.813997 10 C s 362 -1.785589 13 C s 185 1.515710 7 C px 304 -1.480184 11 F s Vector 259 Occ=0.000000D+00 E= 2.112550D+00 MO Center= -4.5D-01, -1.0D-01, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.007344 7 C s 101 -6.771024 4 C s 271 -5.903320 10 C s 39 4.224939 2 C s 184 -4.087420 7 C s 275 -2.990176 10 C s 99 -2.354040 4 C py 98 1.971802 4 C px 102 -1.930088 4 C px 41 -1.563763 2 C py Vector 260 Occ=0.000000D+00 E= 2.116428D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.773232 4 C s 39 4.365154 2 C s 184 -3.424706 7 C s 188 -2.988540 7 C s 271 -2.851085 10 C s 101 2.372194 4 C s 130 -1.828475 5 F s 35 -1.627748 2 C s 185 1.285443 7 C px 53 -1.196937 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135498D+00 MO Center= -6.0D-01, 3.1D-02, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.638013 4 C s 275 3.840967 10 C s 271 2.726189 10 C s 184 -2.636228 7 C s 188 -2.046419 7 C s 93 -1.847192 4 C s 358 -1.588108 13 C s 126 -1.528012 5 F s 100 1.499363 4 C pz 116 -1.395916 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147583D+00 MO Center= 3.6D-01, 3.1D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.345381 13 C s 184 -6.797058 7 C s 275 -2.838991 10 C s 362 2.690532 13 C s 274 -2.673342 10 C pz 39 -2.447699 2 C s 354 -2.442248 13 C s 185 -2.412701 7 C px 97 -2.149308 4 C s 217 1.883165 8 F s Vector 263 Occ=0.000000D+00 E= 2.181711D+00 MO Center= -5.9D-01, 3.1D-01, -6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.957196 7 C s 271 -6.249288 10 C s 97 -3.425233 4 C s 358 3.353397 13 C s 188 3.324770 7 C s 329 1.740797 12 F s 246 -1.704336 9 F s 98 -1.560357 4 C px 361 -1.457982 13 C pz 267 1.249886 10 C s Vector 264 Occ=0.000000D+00 E= 2.202321D+00 MO Center= 3.9D-01, 5.3D-02, -3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.972423 10 C s 39 5.066638 2 C s 97 -5.031070 4 C s 333 -3.145462 12 F s 186 -3.024757 7 C py 267 -2.675431 10 C s 273 2.421048 10 C py 275 2.359097 10 C s 329 -1.878892 12 F s 358 -1.833513 13 C s Vector 265 Occ=0.000000D+00 E= 2.221238D+00 MO Center= -6.6D-01, 4.6D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.363784 4 C s 39 -4.929869 2 C s 188 4.066413 7 C s 362 -3.035746 13 C s 43 -2.823440 2 C s 101 2.547873 4 C s 93 -2.141395 4 C s 35 1.837147 2 C s 217 -1.819721 8 F s 130 -1.807944 5 F s Vector 266 Occ=0.000000D+00 E= 2.236631D+00 MO Center= -3.0D-01, 5.9D-01, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.887494 10 C s 184 -4.140258 7 C s 39 -3.562068 2 C s 101 2.314663 4 C s 275 2.242272 10 C s 304 -2.249298 11 F s 97 1.688812 4 C s 42 -1.601716 2 C pz 362 -1.513899 13 C s 188 -1.501855 7 C s Vector 267 Occ=0.000000D+00 E= 2.280389D+00 MO Center= 9.6D-02, -3.4D-01, 9.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.475574 7 C s 358 -7.500338 13 C s 101 4.577199 4 C s 97 -3.739217 4 C s 180 -3.155412 7 C s 213 -2.444755 8 F s 217 -2.245674 8 F s 43 -2.159909 2 C s 186 -2.041143 7 C py 198 -2.037222 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.293039D+00 MO Center= 8.4D-02, -2.7D-01, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.959181 10 C s 184 -10.086312 7 C s 275 -4.239444 10 C s 187 -3.539692 7 C pz 188 3.218668 7 C s 267 -2.935356 10 C s 43 -2.747438 2 C s 358 -2.598251 13 C s 272 -2.365451 10 C px 180 2.185334 7 C s Vector 269 Occ=0.000000D+00 E= 2.318597D+00 MO Center= 2.4D-01, 7.1D-02, -2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.275651 10 C s 275 4.705354 10 C s 184 4.158490 7 C s 358 3.326108 13 C s 242 -2.823134 9 F s 39 -2.469399 2 C s 362 -2.036261 13 C s 187 -1.949478 7 C pz 246 -1.876089 9 F s 333 -1.874572 12 F s Vector 270 Occ=0.000000D+00 E= 2.329872D+00 MO Center= -1.5D-01, 1.9D-02, -4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.806417 13 C s 184 4.572914 7 C s 39 -3.733767 2 C s 272 2.731252 10 C px 100 2.431466 4 C pz 304 -2.272263 11 F s 186 1.726720 7 C py 300 -1.714066 11 F s 159 1.667852 6 F s 101 -1.656280 4 C s Vector 271 Occ=0.000000D+00 E= 2.338249D+00 MO Center= 3.6D-02, 2.0D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.872055 4 C s 184 -12.255771 7 C s 188 7.439015 7 C s 275 -4.862166 10 C s 101 -4.145345 4 C s 93 -3.206279 4 C s 180 2.922153 7 C s 271 2.820213 10 C s 186 -1.976975 7 C py 98 1.885248 4 C px Vector 272 Occ=0.000000D+00 E= 2.388650D+00 MO Center= 1.1D-01, -4.1D-01, 5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.660733 10 C s 184 4.876582 7 C s 97 -3.353808 4 C s 101 -2.702292 4 C s 358 -2.619306 13 C s 100 -2.209902 4 C pz 267 -2.138484 10 C s 43 1.863277 2 C s 359 1.852475 13 C px 188 1.642038 7 C s Vector 273 Occ=0.000000D+00 E= 2.412676D+00 MO Center= 2.8D-01, 1.8D-01, 6.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.280242 7 C s 97 2.146883 4 C s 275 -1.735064 10 C s 101 -1.533978 4 C s 184 -1.245705 7 C s 329 -0.930013 12 F s 271 0.854543 10 C s 360 0.858558 13 C py 391 0.803602 14 F s 93 -0.778074 4 C s Vector 274 Occ=0.000000D+00 E= 2.426001D+00 MO Center= 3.3D-02, 1.9D-02, 1.8D-04, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.139696 10 C s 358 -4.871141 13 C s 184 -3.564322 7 C s 361 2.005211 13 C pz 272 -1.930618 10 C px 186 -1.789031 7 C py 275 -1.484466 10 C s 329 -1.078324 12 F s 391 1.017808 14 F s 387 0.969102 14 F s Vector 275 Occ=0.000000D+00 E= 2.444775D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.399685 4 C s 184 3.868321 7 C s 271 2.747403 10 C s 159 -1.820823 6 F s 275 1.717938 10 C s 43 -1.605540 2 C s 213 -1.506370 8 F s 100 -1.439330 4 C pz 155 -1.377659 6 F s 101 1.295924 4 C s Vector 276 Occ=0.000000D+00 E= 2.459636D+00 MO Center= -8.2D-01, 4.3D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.350523 10 C s 97 -2.466800 4 C s 188 2.359697 7 C s 184 -1.915295 7 C s 187 -1.916095 7 C pz 39 -1.661191 2 C s 267 -1.423812 10 C s 185 -1.386383 7 C px 273 -1.392193 10 C py 101 -1.202110 4 C s Vector 277 Occ=0.000000D+00 E= 2.501370D+00 MO Center= 9.5D-02, 2.5D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.181106 7 C s 39 -3.312065 2 C s 186 1.834851 7 C py 362 1.794959 13 C s 274 1.450529 10 C pz 358 -1.447686 13 C s 271 1.242901 10 C s 272 1.225923 10 C px 101 -1.214701 4 C s 189 -1.114713 7 C px Vector 278 Occ=0.000000D+00 E= 2.525850D+00 MO Center= -4.0D-03, -1.7D-01, 5.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.075142 10 C s 188 2.914543 7 C s 97 2.139181 4 C s 98 2.113760 4 C px 358 2.072378 13 C s 100 -1.990695 4 C pz 43 -1.878090 2 C s 362 -1.824781 13 C s 304 -1.709079 11 F s 39 -1.677917 2 C s Vector 279 Occ=0.000000D+00 E= 2.539276D+00 MO Center= -3.0D-01, 2.9D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.059976 7 C s 100 2.945826 4 C pz 273 -2.659019 10 C py 126 -2.402252 5 F s 42 2.338975 2 C pz 14 -2.063183 1 F s 358 -2.068352 13 C s 333 2.013149 12 F s 159 1.759004 6 F s 10 -1.641131 1 F s Vector 280 Occ=0.000000D+00 E= 2.555390D+00 MO Center= -4.1D-01, 4.1D-01, -3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.456584 4 C s 184 5.700904 7 C s 358 -4.305717 13 C s 43 -4.010964 2 C s 275 3.929997 10 C s 362 -3.734124 13 C s 271 2.722889 10 C s 217 -2.538509 8 F s 97 2.105162 4 C s 159 -2.029829 6 F s Vector 281 Occ=0.000000D+00 E= 2.572201D+00 MO Center= -2.5D-01, 4.4D-01, -2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.167827 10 C s 97 2.407667 4 C s 362 -2.091688 13 C s 358 1.704113 13 C s 273 1.669121 10 C py 14 -1.552543 1 F s 42 1.518437 2 C pz 246 -1.341070 9 F s 187 -1.324726 7 C pz 242 -1.242196 9 F s Vector 282 Occ=0.000000D+00 E= 2.585557D+00 MO Center= 5.5D-01, -2.0D-01, 8.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.370625 7 C s 97 -5.526916 4 C s 271 3.884961 10 C s 360 3.361617 13 C py 387 2.865963 14 F s 272 -2.488521 10 C px 329 -2.463852 12 F s 391 2.400112 14 F s 275 -2.284364 10 C s 362 2.259542 13 C s Vector 283 Occ=0.000000D+00 E= 2.600402D+00 MO Center= 5.9D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.299874 13 C px 416 -3.438707 15 F s 39 3.255383 2 C s 445 2.568152 16 F s 420 -2.533129 15 F s 275 2.506951 10 C s 449 2.107923 16 F s 97 -1.888244 4 C s 362 -1.815479 13 C s 374 1.808348 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.632636D+00 MO Center= 5.4D-01, -2.5D-01, 8.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.221003 7 C s 271 -4.954910 10 C s 188 3.261180 7 C s 275 -3.026245 10 C s 358 -3.015994 13 C s 187 2.896660 7 C pz 360 2.739078 13 C py 272 2.396843 10 C px 97 2.352452 4 C s 213 -2.122101 8 F s Vector 285 Occ=0.000000D+00 E= 2.649727D+00 MO Center= 5.9D-01, -1.4D-01, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.413252 7 C s 358 -4.047933 13 C s 97 -3.190668 4 C s 300 2.870142 11 F s 272 -2.752997 10 C px 100 -2.523417 4 C pz 273 2.507607 10 C py 187 2.012033 7 C pz 329 -1.967561 12 F s 304 1.938073 11 F s Vector 286 Occ=0.000000D+00 E= 2.652189D+00 MO Center= -2.0D-01, 5.3D-02, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.065755 10 C s 184 -6.287489 7 C s 39 4.545211 2 C s 97 -4.198202 4 C s 186 -2.712953 7 C py 267 -2.417141 10 C s 100 -2.202677 4 C pz 246 2.068619 9 F s 358 -2.017293 13 C s 242 1.904382 9 F s Vector 287 Occ=0.000000D+00 E= 2.671923D+00 MO Center= 7.1D-02, -2.1D-01, -6.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.681567 4 C s 271 -3.631000 10 C s 275 -2.425740 10 C s 126 2.268424 5 F s 100 -2.164325 4 C pz 93 -1.935092 4 C s 155 -1.647488 6 F s 184 -1.607563 7 C s 101 1.557017 4 C s 159 -1.419136 6 F s Vector 288 Occ=0.000000D+00 E= 2.683788D+00 MO Center= -2.1D-01, 8.1D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.535155 7 C py 271 -3.067524 10 C s 213 2.831184 8 F s 184 2.604027 7 C s 39 -2.417052 2 C s 100 1.928946 4 C pz 35 1.903824 2 C s 242 -1.881496 9 F s 201 -1.859694 7 C dyy 155 1.767383 6 F s Vector 289 Occ=0.000000D+00 E= 2.699135D+00 MO Center= -4.8D-01, -1.5D-01, -4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.779066 6 F s 100 2.244814 4 C pz 186 -2.137136 7 C py 93 -2.037232 4 C s 116 -1.854933 4 C dzz 272 1.666236 10 C px 97 1.623904 4 C s 98 1.606171 4 C px 99 1.536259 4 C py 101 1.400864 4 C s Vector 290 Occ=0.000000D+00 E= 2.721862D+00 MO Center= 4.2D-01, -2.7D-01, -1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.356514 7 C s 97 -5.428409 4 C s 188 -3.643179 7 C s 362 2.825245 13 C s 180 -2.262803 7 C s 187 2.164146 7 C pz 358 -2.104872 13 C s 361 2.046102 13 C pz 201 -1.833628 7 C dyy 300 -1.640651 11 F s Vector 291 Occ=0.000000D+00 E= 2.737043D+00 MO Center= 1.9D-01, 1.4D-01, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.990722 10 C s 184 -4.728899 7 C s 358 -2.985198 13 C s 273 -2.466947 10 C py 126 2.259124 5 F s 187 -2.225939 7 C pz 288 -2.185196 10 C dyy 267 -2.139309 10 C s 329 1.940464 12 F s 242 -1.709300 9 F s Vector 292 Occ=0.000000D+00 E= 2.789719D+00 MO Center= -5.4D-01, 3.5D-01, -7.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.329677 4 C s 39 -5.422349 2 C s 101 -4.672781 4 C s 184 -4.569946 7 C s 185 2.583499 7 C px 466 2.303569 17 H s 99 2.208567 4 C py 43 2.150453 2 C s 41 1.803384 2 C py 271 1.732237 10 C s Vector 293 Occ=0.000000D+00 E= 2.814726D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.155918 10 C s 358 -5.683669 13 C s 101 5.622156 4 C s 39 5.055238 2 C s 275 -5.053623 10 C s 466 -2.768329 17 H s 267 -2.717470 10 C s 97 -2.449661 4 C s 272 -2.430987 10 C px 362 2.351899 13 C s Vector 294 Occ=0.000000D+00 E= 2.826724D+00 MO Center= -8.1D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.889961 10 C s 39 3.650574 2 C s 101 3.556053 4 C s 466 -2.600993 17 H s 43 -2.030503 2 C s 57 1.921969 2 C dyz 97 -1.738054 4 C s 99 -1.633015 4 C py 187 -1.625844 7 C pz 242 -1.600850 9 F s Vector 295 Occ=0.000000D+00 E= 2.914625D+00 MO Center= -1.7D-01, -8.0D-02, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.847020 10 C s 271 -5.295539 10 C s 358 4.091226 13 C s 362 -2.941083 13 C s 97 2.874941 4 C s 466 -2.659531 17 H s 185 2.483905 7 C px 354 -2.349073 13 C s 101 -2.298382 4 C s 184 2.199841 7 C s Vector 296 Occ=0.000000D+00 E= 2.938826D+00 MO Center= 3.0D-01, 1.1D-01, 4.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.900013 9 F s 286 2.608484 10 C dxy 186 -2.142911 7 C py 185 -2.075972 7 C px 43 2.059127 2 C s 466 -1.814346 17 H s 275 -1.784866 10 C s 203 -1.765760 7 C dzz 187 1.571719 7 C pz 373 -1.546477 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982423D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.347936 4 C s 275 -3.617212 10 C s 101 3.109718 4 C s 466 -2.659711 17 H s 40 -2.537600 2 C px 43 -2.522471 2 C s 362 1.989777 13 C s 39 -1.879165 2 C s 358 -1.613941 13 C s 116 -1.527504 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000491D+00 MO Center= -6.6D-01, -4.1D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.155078 4 C s 39 3.814037 2 C s 184 3.469564 7 C s 99 -2.703201 4 C py 112 2.558904 4 C dxy 199 2.026628 7 C dxy 213 2.027804 8 F s 186 1.880876 7 C py 273 1.648608 10 C py 333 -1.634975 12 F s Vector 299 Occ=0.000000D+00 E= 3.047954D+00 MO Center= -1.2D-02, -2.4D-01, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.027933 7 C s 271 -3.148426 10 C s 113 2.292611 4 C dxz 186 2.237510 7 C py 187 2.226541 7 C pz 272 2.055688 10 C px 200 1.997394 7 C dxz 100 -1.854957 4 C pz 180 -1.756520 7 C s 466 -1.639115 17 H s Vector 300 Occ=0.000000D+00 E= 3.117962D+00 MO Center= -1.1D-02, 4.2D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.871961 7 C s 43 2.754838 2 C s 184 2.389420 7 C s 97 -2.225787 4 C s 274 1.937907 10 C pz 213 1.831775 8 F s 358 -1.386557 13 C s 201 -1.374412 7 C dyy 99 1.365230 4 C py 98 -1.353988 4 C px Vector 301 Occ=0.000000D+00 E= 3.135716D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.743441 2 C s 184 2.267440 7 C s 287 -1.870819 10 C dxz 373 1.780354 13 C dxy 271 -1.712853 10 C s 272 1.670560 10 C px 300 -1.573888 11 F s 376 1.509164 13 C dyz 188 -1.500998 7 C s 374 -1.283006 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152614D+00 MO Center= 6.9D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.890178 7 C s 271 1.930956 10 C s 329 1.818025 12 F s 362 -1.789246 13 C s 273 -1.780254 10 C py 184 -1.663746 7 C s 288 -1.611600 10 C dyy 376 1.563866 13 C dyz 289 1.521530 10 C dyz 275 -1.438856 10 C s Vector 303 Occ=0.000000D+00 E= 3.245660D+00 MO Center= -4.2D-02, -7.1D-02, -1.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.903886 10 C s 188 2.670286 7 C s 416 2.059046 15 F s 329 1.927634 12 F s 126 -1.880373 5 F s 155 -1.749095 6 F s 185 -1.744870 7 C px 358 -1.740792 13 C s 445 1.720808 16 F s 362 -1.702371 13 C s Vector 304 Occ=0.000000D+00 E= 3.306741D+00 MO Center= -4.9D-01, 7.0D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.959284 7 C s 39 2.248460 2 C s 242 -1.889718 9 F s 101 -1.639028 4 C s 275 -1.433663 10 C s 466 1.393118 17 H s 99 -1.233834 4 C py 246 -1.145303 9 F s 53 -1.061475 2 C dxx 186 1.065175 7 C py Vector 305 Occ=0.000000D+00 E= 3.328540D+00 MO Center= -4.0D-02, -5.4D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.402642 7 C s 300 1.040641 11 F s 155 1.028938 6 F s 100 0.990422 4 C pz 272 -0.981618 10 C px 35 -0.957917 2 C s 466 0.864159 17 H s 101 -0.849779 4 C s 39 0.799760 2 C s 184 -0.755491 7 C s Vector 306 Occ=0.000000D+00 E= 3.348854D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.699592 2 C dyz 68 1.439694 3 F s 38 1.424392 2 C pz 100 1.259391 4 C pz 55 1.247694 2 C dxz 42 1.204259 2 C pz 54 -1.065378 2 C dxy 126 -0.869375 5 F s 155 0.830564 6 F s 10 -0.781231 1 F s Vector 307 Occ=0.000000D+00 E= 3.365703D+00 MO Center= -2.3D-01, 1.5D-01, -9.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.577697 7 C s 101 -2.258172 4 C s 39 2.054574 2 C s 57 -1.665283 2 C dyz 10 1.441854 1 F s 300 -1.411997 11 F s 100 -1.369109 4 C pz 98 1.276136 4 C px 185 1.262392 7 C px 387 -1.265720 14 F s Vector 308 Occ=0.000000D+00 E= 3.383679D+00 MO Center= 2.3D-01, 1.4D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.938444 4 C s 275 -2.332953 10 C s 188 -2.081922 7 C s 272 -2.068534 10 C px 39 -1.922185 2 C s 300 1.881421 11 F s 271 1.554741 10 C s 466 -1.544860 17 H s 445 1.223632 16 F s 41 1.156555 2 C py Vector 309 Occ=0.000000D+00 E= 3.398572D+00 MO Center= 2.2D-02, -5.2D-02, 5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.988656 15 F s 275 1.739078 10 C s 39 -1.589008 2 C s 360 -1.534578 13 C py 188 -1.512290 7 C s 374 -1.482112 13 C dxz 271 -1.386460 10 C s 186 1.243455 7 C py 100 -1.127013 4 C pz 359 -1.126156 13 C px Vector 310 Occ=0.000000D+00 E= 3.430979D+00 MO Center= 1.1D-01, -6.2D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.147834 4 C s 358 2.556713 13 C s 184 -1.989904 7 C s 466 -1.888813 17 H s 242 -1.615293 9 F s 39 -1.598672 2 C s 387 -1.559917 14 F s 360 -1.473087 13 C py 187 -1.436408 7 C pz 300 -1.333128 11 F s Vector 311 Occ=0.000000D+00 E= 3.456612D+00 MO Center= -2.7D-02, -2.9D-02, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.452566 4 C s 126 -1.784473 5 F s 300 -1.552333 11 F s 39 -1.537701 2 C s 329 -1.440692 12 F s 213 -1.425496 8 F s 274 -1.393856 10 C pz 374 1.374199 13 C dxz 416 -1.338993 15 F s 35 1.314549 2 C s Vector 312 Occ=0.000000D+00 E= 3.460552D+00 MO Center= -1.3D+00, 6.6D-01, -6.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.915495 7 C s 466 -2.295895 17 H s 98 1.824560 4 C px 43 -1.806979 2 C s 97 1.748454 4 C s 41 -1.717508 2 C py 40 -1.501738 2 C px 14 1.290687 1 F s 56 1.179078 2 C dyy 53 1.071465 2 C dxx Vector 313 Occ=0.000000D+00 E= 3.465042D+00 MO Center= -7.2D-01, 4.7D-01, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.836332 13 C s 55 1.924015 2 C dxz 155 -1.764532 6 F s 242 -1.573510 9 F s 100 -1.536400 4 C pz 445 -1.464030 16 F s 466 -1.438317 17 H s 202 -1.375263 7 C dyz 42 1.292763 2 C pz 10 -1.185286 1 F s Vector 314 Occ=0.000000D+00 E= 3.483182D+00 MO Center= -1.4D-01, 9.2D-02, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.239693 10 C s 373 2.325663 13 C dxy 101 -2.141199 4 C s 155 2.004623 6 F s 445 1.867874 16 F s 115 -1.556388 4 C dyz 358 -1.515583 13 C s 41 -1.505280 2 C py 359 1.489143 13 C px 362 -1.452954 13 C s Vector 315 Occ=0.000000D+00 E= 3.517630D+00 MO Center= 1.6D-01, -4.0D-02, 7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.169938 7 C s 101 -4.366465 4 C s 376 -2.488842 13 C dyz 273 -1.792730 10 C py 300 -1.708902 11 F s 358 1.710122 13 C s 272 1.622464 10 C px 374 1.525108 13 C dxz 387 -1.460299 14 F s 391 -1.382775 14 F s Vector 316 Occ=0.000000D+00 E= 3.528512D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.156293 10 C s 374 -2.378344 13 C dxz 362 -2.292370 13 C s 376 -1.993451 13 C dyz 271 1.621265 10 C s 361 -1.600861 13 C pz 267 -1.401371 10 C s 290 -1.373949 10 C dzz 373 1.341263 13 C dxy 360 1.293444 13 C py Vector 317 Occ=0.000000D+00 E= 3.558655D+00 MO Center= 5.3D-01, -1.8D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.394857 7 C s 358 4.471323 13 C s 361 -4.420512 13 C pz 275 -4.351642 10 C s 274 -3.522143 10 C pz 271 -2.496668 10 C s 272 1.909704 10 C px 377 1.894826 13 C dzz 287 1.690733 10 C dxz 101 -1.659061 4 C s Vector 318 Occ=0.000000D+00 E= 3.572961D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.668056 4 C s 188 -5.287830 7 C s 99 3.531018 4 C py 54 3.035547 2 C dxy 39 -2.550944 2 C s 41 2.526055 2 C py 275 1.947997 10 C s 43 -1.743926 2 C s 187 -1.442316 7 C pz 114 1.369003 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619300D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.463667 10 C s 185 3.191245 7 C px 187 2.861437 7 C pz 98 2.697332 4 C px 272 2.240350 10 C px 100 1.893504 4 C pz 111 1.808138 4 C dxx 97 1.695510 4 C s 200 1.694695 7 C dxz 274 1.631465 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630228D+00 MO Center= 1.9D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.620933 2 C s 188 2.566561 7 C s 185 1.922787 7 C px 43 -1.890759 2 C s 272 1.712289 10 C px 273 -1.651202 10 C py 200 -1.557942 7 C dxz 329 1.504167 12 F s 98 1.457975 4 C px 112 -1.420228 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655528D+00 MO Center= -4.0D-02, -5.2D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.258182 4 C s 43 -3.561661 2 C s 184 -3.333606 7 C s 98 2.694184 4 C px 274 -2.560879 10 C pz 188 -2.546335 7 C s 112 2.463639 4 C dxy 287 2.246813 10 C dxz 186 -2.113744 7 C py 187 -2.006019 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670679D+00 MO Center= -6.1D-01, 4.0D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.117421 4 C s 39 3.852361 2 C s 184 -3.700687 7 C s 40 3.002237 2 C px 43 -2.591786 2 C s 68 -2.304227 3 F s 329 2.139389 12 F s 466 2.050732 17 H s 36 1.896407 2 C px 99 -1.894182 4 C py Vector 323 Occ=0.000000D+00 E= 3.681396D+00 MO Center= -2.4D-01, 6.2D-02, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.472007 7 C s 101 -2.818657 4 C s 274 2.251933 10 C pz 187 2.169674 7 C pz 287 -2.042768 10 C dxz 126 -2.015879 5 F s 115 -1.994838 4 C dyz 466 1.769457 17 H s 98 -1.653571 4 C px 10 -1.491939 1 F s Vector 324 Occ=0.000000D+00 E= 3.696471D+00 MO Center= 4.6D-02, -7.2D-02, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.630253 10 C dyz 97 2.411401 4 C s 271 -2.353003 10 C s 185 1.955194 7 C px 115 -1.797834 4 C dyz 113 1.585486 4 C dxz 287 -1.582405 10 C dxz 98 1.570118 4 C px 199 1.396972 7 C dxy 112 1.338295 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703361D+00 MO Center= -1.9D-01, -1.6D-02, -3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.985826 4 C s 275 -5.646373 10 C s 112 2.480457 4 C dxy 43 -2.282881 2 C s 186 -2.206435 7 C py 362 2.070108 13 C s 286 -1.787597 10 C dxy 289 -1.745864 10 C dyz 115 1.618756 4 C dyz 246 1.454730 9 F s Vector 326 Occ=0.000000D+00 E= 3.718865D+00 MO Center= -2.9D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.168174 7 C s 113 -3.558340 4 C dxz 184 2.715217 7 C s 202 2.156940 7 C dyz 200 -2.048810 7 C dxz 275 -1.935896 10 C s 289 1.586629 10 C dyz 187 1.467224 7 C pz 199 1.408026 7 C dxy 43 -1.274347 2 C s Vector 327 Occ=0.000000D+00 E= 3.793604D+00 MO Center= 2.0D-01, -1.7D-01, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.922775 7 C s 275 -5.584695 10 C s 199 -2.802154 7 C dxy 198 -2.680515 7 C dxx 112 -2.309431 4 C dxy 289 2.225267 10 C dyz 290 2.183409 10 C dzz 300 -2.076800 11 F s 329 1.848416 12 F s 200 -1.798074 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822294D+00 MO Center= -6.7D-02, -9.8D-02, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.793758 8 F s 242 -3.756120 9 F s 186 2.782827 7 C py 200 -2.668833 7 C dxz 466 2.233469 17 H s 115 2.219950 4 C dyz 182 2.082080 7 C py 155 -2.025110 6 F s 201 -2.017226 7 C dyy 100 -1.947096 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883010D+00 MO Center= -1.2D-01, -1.3D-02, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.707463 2 C s 466 2.330442 17 H s 40 2.198284 2 C px 185 -2.045786 7 C px 242 1.986796 9 F s 358 -1.925628 13 C s 213 -1.795442 8 F s 126 1.756035 5 F s 99 -1.740146 4 C py 274 1.739823 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949674D+00 MO Center= -6.6D-01, 3.0D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.256137 13 C s 275 -3.137355 10 C s 43 2.979863 2 C s 188 -2.981126 7 C s 466 2.560589 17 H s 155 2.538570 6 F s 416 2.468252 15 F s 445 -2.297378 16 F s 126 -2.262816 5 F s 359 -2.122340 13 C px Vector 331 Occ=0.000000D+00 E= 4.001271D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.258307 3 F s 10 -4.258056 1 F s 275 -3.494225 10 C s 14 2.503067 1 F s 72 -2.424020 3 F s 362 2.364523 13 C s 329 -1.941536 12 F s 155 -1.857804 6 F s 271 1.822526 10 C s 38 1.787280 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036820D+00 MO Center= 2.0D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.543276 14 F s 445 -5.369457 16 F s 101 -4.658939 4 C s 275 -3.175713 10 C s 188 2.783706 7 C s 43 2.742831 2 C s 360 2.338095 13 C py 356 2.321107 13 C py 389 2.296497 14 F py 126 -2.025838 5 F s Vector 333 Occ=0.000000D+00 E= 4.048403D+00 MO Center= -1.3D+00, 7.1D-01, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.729314 15 F s 10 3.336091 1 F s 271 -3.124938 10 C s 42 -3.063878 2 C pz 188 -2.015529 7 C s 387 -1.956071 14 F s 101 1.909016 4 C s 68 -1.775657 3 F s 445 -1.657387 16 F s 72 -1.493278 3 F s Vector 334 Occ=0.000000D+00 E= 4.052366D+00 MO Center= 2.9D-02, 3.2D-01, 9.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.016326 15 F s 445 -3.418191 16 F s 184 -2.725279 7 C s 68 2.632213 3 F s 300 2.204237 11 F s 358 -2.177642 13 C s 387 -1.812282 14 F s 42 1.796985 2 C pz 433 -1.569160 15 F dyy 359 -1.558754 13 C px Vector 335 Occ=0.000000D+00 E= 4.100900D+00 MO Center= -5.6D-01, -1.8D-01, -5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.033519 10 C s 155 4.765162 6 F s 126 -4.068551 5 F s 329 -3.844981 12 F s 213 3.310570 8 F s 362 3.292281 13 C s 97 -3.242265 4 C s 188 3.030006 7 C s 300 2.135010 11 F s 130 1.867080 5 F s Vector 336 Occ=0.000000D+00 E= 4.118842D+00 MO Center= -2.6D-02, 3.2D-01, -3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.594476 4 C s 242 -5.037459 9 F s 43 -4.110536 2 C s 188 -3.867882 7 C s 416 3.301852 15 F s 68 -3.038439 3 F s 97 -2.983070 4 C s 10 -2.957303 1 F s 329 2.893996 12 F s 300 -2.802560 11 F s Vector 337 Occ=0.000000D+00 E= 4.127741D+00 MO Center= -1.5D+00, 4.9D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.820614 2 C s 184 3.410004 7 C s 155 -2.210828 6 F s 101 1.908433 4 C s 199 -1.729327 7 C dxy 97 -1.684539 4 C s 53 -1.594559 2 C dxx 35 -1.550441 2 C s 112 -1.430277 4 C dxy 40 1.337687 2 C px Vector 338 Occ=0.000000D+00 E= 4.140680D+00 MO Center= 5.3D-01, -8.4D-02, 7.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.095082 7 C s 275 -5.093480 10 C s 300 -4.182432 11 F s 416 3.830406 15 F s 358 -3.612358 13 C s 39 -3.180547 2 C s 445 3.156653 16 F s 213 3.110916 8 F s 10 2.956730 1 F s 101 -2.949788 4 C s Vector 339 Occ=0.000000D+00 E= 4.187978D+00 MO Center= 2.0D-01, -1.9D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.911541 11 F s 155 -5.182212 6 F s 101 -4.263791 4 C s 387 3.577101 14 F s 68 -3.046570 3 F s 275 2.992585 10 C s 126 2.919394 5 F s 329 -2.571273 12 F s 100 -2.408107 4 C pz 272 -2.268258 10 C px Vector 340 Occ=0.000000D+00 E= 4.227062D+00 MO Center= 2.0D-01, -2.1D-01, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.997657 9 F s 213 4.618729 8 F s 358 4.367293 13 C s 97 4.030948 4 C s 43 3.623679 2 C s 445 -3.508026 16 F s 10 2.994720 1 F s 101 -2.771294 4 C s 387 -2.612547 14 F s 39 -2.379138 2 C s Vector 341 Occ=0.000000D+00 E= 4.254689D+00 MO Center= 3.5D-01, 1.9D-01, -8.4D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.465101 10 C s 68 -4.038211 3 F s 329 -3.957502 12 F s 300 -3.795928 11 F s 101 -3.761017 4 C s 155 -3.656354 6 F s 10 -3.472764 1 F s 39 2.813886 2 C s 97 2.521113 4 C s 213 -2.245960 8 F s Vector 342 Occ=0.000000D+00 E= 4.276199D+00 MO Center= 3.0D-01, -1.8D-01, 6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.091843 7 C s 97 -3.645905 4 C s 445 3.245082 16 F s 387 2.667798 14 F s 275 -2.597991 10 C s 213 -2.584742 8 F s 362 2.475764 13 C s 10 1.910027 1 F s 358 -1.795624 13 C s 130 1.747481 5 F s Vector 343 Occ=0.000000D+00 E= 4.285464D+00 MO Center= -3.4D-02, -2.4D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.145657 4 C s 97 3.230777 4 C s 329 3.018631 12 F s 184 -2.750085 7 C s 126 -2.421613 5 F s 43 -2.048114 2 C s 271 -2.052726 10 C s 188 -1.692496 7 C s 10 -1.498233 1 F s 358 1.376303 13 C s Vector 344 Occ=0.000000D+00 E= 4.313223D+00 MO Center= -1.1D-01, -5.2D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.618750 4 C s 126 6.210883 5 F s 184 -5.660671 7 C s 43 -5.042680 2 C s 213 4.296667 8 F s 271 4.146479 10 C s 97 -3.941276 4 C s 329 -3.789610 12 F s 188 -3.420221 7 C s 155 3.267243 6 F s Vector 345 Occ=0.000000D+00 E= 4.322807D+00 MO Center= -1.6D-01, 7.4D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.115893 10 C s 329 4.242023 12 F s 362 -4.232118 13 C s 242 4.041698 9 F s 271 -3.148512 10 C s 184 -2.687024 7 C s 300 2.633549 11 F s 126 -2.373362 5 F s 445 2.030048 16 F s 97 1.926665 4 C s Vector 346 Occ=0.000000D+00 E= 4.328960D+00 MO Center= -3.9D-02, -2.0D-01, 5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.181437 7 C s 184 -7.893048 7 C s 275 -6.071828 10 C s 242 5.015214 9 F s 101 -4.959918 4 C s 213 3.648458 8 F s 10 -3.271287 1 F s 445 -3.161498 16 F s 155 2.341830 6 F s 191 1.927010 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356412D+00 MO Center= 1.5D-01, -1.1D-01, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.907662 4 C s 275 -12.899008 10 C s 362 8.776058 13 C s 43 -8.411695 2 C s 188 -3.707578 7 C s 103 3.134806 4 C py 300 -3.001968 11 F s 126 2.896838 5 F s 304 2.720553 11 F s 155 2.649406 6 F s Vector 348 Occ=0.000000D+00 E= 4.368757D+00 MO Center= 4.3D-01, -8.4D-01, -8.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.681045 7 C s 275 -12.304486 10 C s 101 -11.650470 4 C s 213 4.996254 8 F s 217 -3.274627 8 F s 242 3.101148 9 F s 191 2.911859 7 C pz 271 -2.753714 10 C s 102 -2.648728 4 C px 246 -2.478680 9 F s Vector 349 Occ=0.000000D+00 E= 4.380889D+00 MO Center= 3.4D-01, -1.0D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.496960 7 C s 275 -3.922489 10 C s 271 3.608903 10 C s 300 -3.529873 11 F s 213 -2.960107 8 F s 242 2.907067 9 F s 97 -2.672910 4 C s 449 2.546012 16 F s 445 -2.532143 16 F s 101 2.389860 4 C s Vector 350 Occ=0.000000D+00 E= 4.406029D+00 MO Center= -7.0D-02, -9.5D-02, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.095194 10 C s 362 -4.299672 13 C s 242 -3.668566 9 F s 271 3.071982 10 C s 358 -3.014527 13 C s 43 -2.829709 2 C s 188 2.806438 7 C s 184 2.464321 7 C s 126 -2.223568 5 F s 97 2.210374 4 C s Vector 351 Occ=0.000000D+00 E= 4.418271D+00 MO Center= -6.1D-01, 2.8D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.170085 4 C s 43 -6.278546 2 C s 275 -6.069749 10 C s 97 3.525206 4 C s 188 2.970323 7 C s 329 -2.688031 12 F s 126 2.613251 5 F s 130 -2.550650 5 F s 39 -2.374438 2 C s 213 -2.131990 8 F s Vector 352 Occ=0.000000D+00 E= 4.429357D+00 MO Center= 4.3D-02, 3.0D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.126858 10 C s 362 -5.991032 13 C s 329 5.607993 12 F s 101 4.509954 4 C s 126 4.368273 5 F s 43 -4.111585 2 C s 333 -4.106664 12 F s 130 -3.383880 5 F s 184 -3.375381 7 C s 213 2.323955 8 F s Vector 353 Occ=0.000000D+00 E= 4.477762D+00 MO Center= -2.6D-01, 8.3D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.244211 2 C s 101 -2.349911 4 C s 271 -1.965383 10 C s 97 1.881169 4 C s 213 1.883546 8 F s 362 -1.717765 13 C s 39 1.663753 2 C s 181 -1.665386 7 C px 184 -1.642366 7 C s 358 -1.648158 13 C s Vector 354 Occ=0.000000D+00 E= 4.860402D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.756676 4 C s 43 -5.640136 2 C s 188 -2.555012 7 C s 184 1.531303 7 C s 36 -1.414281 2 C px 275 -1.408191 10 C s 103 1.366347 4 C py 467 1.348600 17 H s 469 -1.203898 17 H px 97 -1.016511 4 C s Vector 355 Occ=0.000000D+00 E= 6.302991D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.074083 7 C s 101 -2.218182 4 C s 278 1.989763 10 C pz 362 -1.816552 13 C s 275 -1.308982 10 C s 43 1.301610 2 C s 190 0.946099 7 C py 384 0.878352 14 F px 271 0.855601 10 C s 380 -0.707643 14 F px Vector 356 Occ=0.000000D+00 E= 6.312091D+00 MO Center= 3.0D-01, -4.8D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.742806 7 C s 275 -1.683765 10 C s 43 -1.332892 2 C s 103 0.861989 4 C py 189 -0.796330 7 C px 213 0.760709 8 F s 362 0.679253 13 C s 414 0.654255 15 F py 97 0.642138 4 C s 187 -0.627733 7 C pz Vector 357 Occ=0.000000D+00 E= 6.323127D+00 MO Center= -4.6D-01, 1.1D+00, -9.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.881600 7 C s 43 2.806255 2 C s 39 2.001685 2 C s 97 -1.525437 4 C s 101 -1.172790 4 C s 362 0.869362 13 C s 14 -0.861541 1 F s 67 0.831787 3 F pz 275 0.771409 10 C s 103 -0.760931 4 C py Vector 358 Occ=0.000000D+00 E= 6.332077D+00 MO Center= -3.5D-01, 2.5D-01, 1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.873846 2 C s 184 -1.040289 7 C s 72 -0.786903 3 F s 43 0.741142 2 C s 443 -0.719050 16 F py 188 -0.714694 7 C s 41 0.651885 2 C py 35 -0.580147 2 C s 439 0.574641 16 F py 14 -0.519254 1 F s Vector 359 Occ=0.000000D+00 E= 6.334506D+00 MO Center= 5.9D-01, -7.2D-02, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.129047 10 C s 362 -2.360123 13 C s 43 -1.681404 2 C s 97 -1.537017 4 C s 360 -1.161871 13 C py 189 -1.023617 7 C px 391 -1.002970 14 F s 449 0.909508 16 F s 188 0.900073 7 C s 414 -0.885009 15 F py Vector 360 Occ=0.000000D+00 E= 6.343120D+00 MO Center= 2.6D-02, 1.6D-01, 4.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.282158 7 C s 39 -2.273963 2 C s 275 -2.283388 10 C s 43 -1.965848 2 C s 102 -1.197354 4 C px 101 -1.148356 4 C s 278 1.114155 10 C pz 184 1.050556 7 C s 276 0.758667 10 C px 35 0.649774 2 C s Vector 361 Occ=0.000000D+00 E= 6.354500D+00 MO Center= 4.1D-01, 8.1D-02, 9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.626019 10 C s 362 -3.082966 13 C s 188 -2.918063 7 C s 358 -2.492982 13 C s 101 2.178766 4 C s 184 1.449457 7 C s 43 -1.396299 2 C s 365 0.919015 13 C pz 391 0.877963 14 F s 449 0.882147 16 F s Vector 362 Occ=0.000000D+00 E= 6.365920D+00 MO Center= -5.6D-01, 4.4D-02, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.204048 10 C s 101 -3.842940 4 C s 189 -3.035354 7 C px 278 -1.875678 10 C pz 191 -1.797334 7 C pz 102 -1.516019 4 C px 97 1.258909 4 C s 188 -1.220978 7 C s 39 -1.179894 2 C s 358 1.173212 13 C s Vector 363 Occ=0.000000D+00 E= 6.380477D+00 MO Center= 1.1D-01, 9.8D-02, 7.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.489326 4 C s 188 -3.781066 7 C s 102 1.583421 4 C px 189 1.242968 7 C px 358 1.158685 13 C s 43 -1.047275 2 C s 184 0.996129 7 C s 97 -0.790898 4 C s 39 0.778781 2 C s 7 0.723160 1 F px Vector 364 Occ=0.000000D+00 E= 6.398185D+00 MO Center= -1.7D-01, 2.1D-01, 3.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.330307 10 C s 101 -2.390058 4 C s 188 -1.631771 7 C s 449 -1.110410 16 F s 359 -1.005990 13 C px 191 -0.990905 7 C pz 362 -0.936728 13 C s 271 -0.921528 10 C s 189 -0.860968 7 C px 358 0.839834 13 C s Vector 365 Occ=0.000000D+00 E= 6.399902D+00 MO Center= 4.9D-01, -6.6D-02, 8.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.558367 4 C s 188 -2.766456 7 C s 97 -2.045493 4 C s 362 -1.967202 13 C s 39 1.773279 2 C s 275 1.212658 10 C s 358 -1.213641 13 C s 272 -0.901602 10 C px 391 0.860710 14 F s 43 -0.853868 2 C s Vector 366 Occ=0.000000D+00 E= 6.404555D+00 MO Center= 2.2D-01, 1.5D-01, 9.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.992544 7 C s 101 2.848839 4 C s 275 2.320826 10 C s 271 -1.619405 10 C s 362 -1.284478 13 C s 43 -1.103375 2 C s 360 -1.079939 13 C py 391 -0.904942 14 F s 189 0.867580 7 C px 329 0.772861 12 F s Vector 367 Occ=0.000000D+00 E= 6.410962D+00 MO Center= -1.3D-01, -7.5D-02, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.297073 13 C s 101 2.072999 4 C s 271 -1.802929 10 C s 275 1.765091 10 C s 188 -1.734593 7 C s 43 -1.071231 2 C s 354 -0.925516 13 C s 420 -0.811398 15 F s 184 0.753542 7 C s 391 -0.756743 14 F s Vector 368 Occ=0.000000D+00 E= 6.415775D+00 MO Center= 1.4D-01, -4.2D-01, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.609636 10 C s 101 2.417171 4 C s 188 -1.992483 7 C s 43 -1.154142 2 C s 184 -0.990447 7 C s 217 -0.957079 8 F s 362 -0.946299 13 C s 187 -0.883174 7 C pz 186 -0.848058 7 C py 449 -0.785646 16 F s Vector 369 Occ=0.000000D+00 E= 6.422898D+00 MO Center= -3.8D-01, -2.8D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.881202 4 C s 188 -2.581996 7 C s 102 1.507560 4 C px 43 -1.000551 2 C s 362 -0.968540 13 C s 189 0.906310 7 C px 271 -0.883835 10 C s 130 -0.862330 5 F s 152 -0.844173 6 F px 358 0.702771 13 C s Vector 370 Occ=0.000000D+00 E= 6.435783D+00 MO Center= 2.7D-01, -1.5D-01, -2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.156815 7 C s 362 -1.943298 13 C s 101 1.636508 4 C s 43 -1.492340 2 C s 184 -1.420022 7 C s 333 -1.312609 12 F s 273 1.181397 10 C py 130 -1.162399 5 F s 100 1.150958 4 C pz 275 0.973122 10 C s Vector 371 Occ=0.000000D+00 E= 6.446527D+00 MO Center= 3.0D-01, -2.8D-01, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.472755 10 C s 188 3.428106 7 C s 97 1.743285 4 C s 101 -1.721436 4 C s 271 1.672042 10 C s 362 1.239801 13 C s 187 -1.219743 7 C pz 217 -1.054521 8 F s 186 -1.007504 7 C py 246 -0.998809 9 F s Vector 372 Occ=0.000000D+00 E= 6.456702D+00 MO Center= 5.8D-01, -3.3D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.032044 13 C s 362 1.493498 13 C s 275 1.316876 10 C s 333 -1.251819 12 F s 354 -1.242074 13 C s 272 1.179223 10 C px 449 -1.162958 16 F s 246 -1.146240 9 F s 43 -1.085286 2 C s 242 -1.035960 9 F s Vector 373 Occ=0.000000D+00 E= 6.463640D+00 MO Center= -3.1D-02, 2.6D-01, 8.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.064603 4 C s 43 -2.961197 2 C s 39 2.200725 2 C s 275 -2.069880 10 C s 362 2.057355 13 C s 103 1.536767 4 C py 97 -1.481250 4 C s 271 1.339642 10 C s 99 -1.158436 4 C py 272 -1.010372 10 C px Vector 374 Occ=0.000000D+00 E= 6.505331D+00 MO Center= -6.5D-01, 2.3D-01, 7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.888722 4 C s 188 -4.520537 7 C s 275 3.811320 10 C s 184 2.547490 7 C s 362 -1.869615 13 C s 43 -1.492395 2 C s 445 1.332808 16 F s 272 1.127362 10 C px 155 -1.084602 6 F s 102 1.068684 4 C px Vector 375 Occ=0.000000D+00 E= 6.517098D+00 MO Center= -7.5D-01, -3.4D-01, -3.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.080970 7 C s 101 -4.156323 4 C s 275 -3.092124 10 C s 97 3.072826 4 C s 184 -2.750921 7 C s 271 2.364857 10 C s 39 -2.181693 2 C s 358 -1.151332 13 C s 191 1.115798 7 C pz 189 -1.056688 7 C px Vector 376 Occ=0.000000D+00 E= 6.529192D+00 MO Center= 7.6D-01, 1.1D-01, -4.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.191208 10 C s 188 -1.950622 7 C s 97 -1.451164 4 C s 101 -1.419296 4 C s 159 1.235095 6 F s 186 1.208472 7 C py 185 1.175556 7 C px 217 1.063052 8 F s 43 0.993877 2 C s 271 -0.966511 10 C s Vector 377 Occ=0.000000D+00 E= 6.544366D+00 MO Center= -6.2D-01, -2.1D-01, -7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.515728 4 C s 362 -3.342112 13 C s 43 -3.276418 2 C s 188 3.169610 7 C s 97 3.009325 4 C s 275 2.512254 10 C s 217 -2.129622 8 F s 130 -1.823313 5 F s 39 1.554059 2 C s 184 1.538648 7 C s Vector 378 Occ=0.000000D+00 E= 6.559236D+00 MO Center= 6.6D-01, -1.9D-01, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.546237 10 C s 362 -5.314697 13 C s 184 3.126477 7 C s 188 2.904603 7 C s 246 -1.803623 9 F s 278 1.799727 10 C pz 271 1.768141 10 C s 333 -1.688736 12 F s 242 -1.562858 9 F s 187 -1.479732 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575396D+00 MO Center= -4.8D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.502148 4 C s 184 -3.508343 7 C s 188 -3.321679 7 C s 101 2.891271 4 C s 271 -2.867961 10 C s 275 -2.658460 10 C s 189 1.844238 7 C px 39 1.741170 2 C s 304 1.572579 11 F s 43 1.445779 2 C s Vector 380 Occ=0.000000D+00 E= 6.583083D+00 MO Center= 1.2D+00, -3.2D-02, -2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.944468 10 C s 188 -7.462075 7 C s 271 4.949901 10 C s 184 -4.183171 7 C s 101 3.493837 4 C s 362 -3.031234 13 C s 333 -1.601251 12 F s 304 -1.557546 11 F s 267 -1.381338 10 C s 191 -1.132280 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618827D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.265734 4 C s 43 -5.354646 2 C s 39 -4.871678 2 C s 97 3.943112 4 C s 103 1.392936 4 C py 358 1.207743 13 C s 14 1.193319 1 F s 35 1.109990 2 C s 184 1.099577 7 C s 186 1.102760 7 C py Vector 382 Occ=0.000000D+00 E= 6.741559D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.233364 7 C s 275 -1.959772 10 C s 271 -1.561288 10 C s 101 1.473553 4 C s 184 1.471425 7 C s 97 1.247761 4 C s 43 -1.219460 2 C s 9 1.002760 1 F pz 39 -0.946657 2 C s 5 -0.744582 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782151D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.529888 4 C s 385 -1.115895 14 F py 97 1.083069 4 C s 188 -0.970625 7 C s 360 0.842163 13 C py 381 0.824044 14 F py 356 -0.673041 13 C py 273 -0.650925 10 C py 391 0.636811 14 F s 442 0.630164 16 F px Vector 384 Occ=0.000000D+00 E= 6.819284D+00 MO Center= 2.4D-01, -4.2D-01, -4.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.885861 4 C pz 273 -0.778576 10 C py 329 0.690421 12 F s 211 -0.685274 8 F py 297 -0.645289 11 F px 290 0.635193 10 C dzz 185 -0.605800 7 C px 155 0.587769 6 F s 104 0.581778 4 C pz 154 -0.575921 6 F pz Vector 385 Occ=0.000000D+00 E= 6.829701D+00 MO Center= 5.0D-01, -3.7D-02, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.992284 7 C s 184 1.959358 7 C s 358 -1.379628 13 C s 362 -1.186606 13 C s 442 -0.996662 16 F px 101 -0.980403 4 C s 180 -0.935698 7 C s 271 0.890619 10 C s 355 -0.875487 13 C px 186 -0.869201 7 C py Vector 386 Occ=0.000000D+00 E= 6.877177D+00 MO Center= 1.3D-03, -5.8D-02, -2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.839112 7 C s 101 -2.893515 4 C s 275 -2.341412 10 C s 43 1.011859 2 C s 184 0.958881 7 C s 115 -0.813348 4 C dyz 297 -0.695271 11 F px 186 0.670604 7 C py 200 0.661299 7 C dxz 276 0.657076 10 C px Vector 387 Occ=0.000000D+00 E= 6.936053D+00 MO Center= 5.6D-01, -4.1D-01, -3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.192555 2 C s 358 -1.008355 13 C s 211 0.912723 8 F py 288 0.743965 10 C dyy 99 0.737508 4 C py 241 -0.733289 9 F pz 362 0.713338 13 C s 327 0.707947 12 F py 190 -0.703351 7 C py 97 0.672643 4 C s Vector 388 Occ=0.000000D+00 E= 8.668421D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.544756 13 C s 271 -9.823312 10 C s 184 3.351902 7 C s 354 3.283402 13 C s 372 -3.053947 13 C dxx 375 -3.058791 13 C dyy 377 -3.000451 13 C dzz 366 -2.501095 13 C dxx 369 -2.499708 13 C dyy 371 -2.456183 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677252D+00 MO Center= -3.9D-02, -3.3D-01, -5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.384445 7 C s 97 -8.944956 4 C s 358 -4.370756 13 C s 271 -3.836249 10 C s 180 2.811977 7 C s 203 -2.787996 7 C dzz 198 -2.751635 7 C dxx 201 -2.729762 7 C dyy 39 2.422291 2 C s 195 -2.225760 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700172D+00 MO Center= -1.1D+00, 6.3D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.508278 2 C s 97 -6.343981 4 C s 271 4.636483 10 C s 184 -4.233422 7 C s 35 3.342396 2 C s 53 -2.987956 2 C dxx 58 -2.842386 2 C dzz 56 -2.822281 2 C dyy 358 2.693802 13 C s 101 -2.530506 4 C s Vector 391 Occ=0.000000D+00 E= 8.722350D+00 MO Center= -5.8D-01, 2.7D-01, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.508487 4 C s 271 -5.607172 10 C s 39 5.365420 2 C s 358 -3.555684 13 C s 35 3.195940 2 C s 93 2.699839 4 C s 267 -2.252179 10 C s 101 -2.149135 4 C s 354 -2.043840 13 C s 114 -2.032276 4 C dyy Vector 392 Occ=0.000000D+00 E= 8.772480D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.566275 7 C s 271 6.342220 10 C s 97 4.399110 4 C s 180 3.292736 7 C s 267 3.065862 10 C s 93 2.559236 4 C s 192 -1.937883 7 C dxx 197 -1.916567 7 C dzz 198 -1.917662 7 C dxx 203 -1.892774 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983897D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.571407 4 C s 188 -1.273292 7 C s 275 1.074655 10 C s 397 -0.950636 14 F dxz 39 -0.885463 2 C s 457 0.764660 16 F dyz 271 0.654476 10 C s 428 -0.614565 15 F dyz 426 0.583912 15 F dxz 101 0.550300 4 C s Vector 394 Occ=0.000000D+00 E= 8.992547D+00 MO Center= 8.1D-01, -7.4D-01, 1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.794500 4 C s 428 -0.727518 15 F dyz 188 0.707534 7 C s 39 -0.593506 2 C s 395 0.551674 14 F dxx 425 0.540879 15 F dxy 400 -0.526646 14 F dzz 251 -0.519754 9 F dxy 223 0.495029 8 F dxz 43 -0.454138 2 C s Vector 395 Occ=0.000000D+00 E= 9.008124D+00 MO Center= 4.6D-02, -5.9D-03, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.243440 2 C s 188 -1.170796 7 C s 358 -1.047435 13 C s 184 -0.877358 7 C s 457 0.843577 16 F dyz 97 -0.683598 4 C s 454 0.615626 16 F dxy 425 0.603765 15 F dxy 14 -0.568356 1 F s 271 0.571124 10 C s Vector 396 Occ=0.000000D+00 E= 9.009683D+00 MO Center= 3.4D-01, 1.1D-01, 6.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.827059 2 C s 78 -0.624968 3 F dxz 425 0.588300 15 F dxy 312 -0.551977 11 F dyz 358 0.532479 13 C s 254 0.389786 9 F dyz 273 0.363087 10 C py 184 -0.359476 7 C s 428 -0.360288 15 F dyz 20 -0.356055 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010010D+00 MO Center= -1.1D+00, -2.4D-01, -8.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.233806 7 C s 97 1.154960 4 C s 39 -0.916752 2 C s 101 0.766303 4 C s 136 -0.668757 5 F dxz 138 0.663667 5 F dyz 167 0.610718 6 F dyz 184 -0.561627 7 C s 187 -0.545050 7 C pz 165 -0.480482 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020764D+00 MO Center= 7.7D-01, 1.3D-01, -3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.214506 13 C s 39 1.162316 2 C s 312 -0.918289 11 F dyz 97 0.866069 4 C s 188 0.859983 7 C s 339 0.846744 12 F dxz 362 -0.756343 13 C s 275 0.577335 10 C s 213 0.547528 8 F s 254 -0.446659 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023876D+00 MO Center= -1.2D-01, -9.1D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.940716 7 C s 101 -0.813565 4 C s 251 0.778780 9 F dxy 39 -0.646253 2 C s 126 -0.627485 5 F s 358 -0.535218 13 C s 271 -0.529093 10 C s 275 -0.520144 10 C s 78 0.493427 3 F dxz 100 0.469571 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025896D+00 MO Center= 1.0D+00, -3.0D-01, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.025457 4 C s 223 0.740569 8 F dxz 312 -0.691577 11 F dyz 188 0.600103 7 C s 275 0.567550 10 C s 362 -0.567554 13 C s 425 -0.495233 15 F dxy 426 0.486904 15 F dxz 35 0.481776 2 C s 339 0.421748 12 F dxz Vector 401 Occ=0.000000D+00 E= 9.067915D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.836002 10 C s 80 0.602655 3 F dyz 362 0.539833 13 C s 39 -0.493025 2 C s 77 0.487278 3 F dxy 72 0.469711 3 F s 101 -0.464214 4 C s 285 -0.461180 10 C dxx 19 -0.456103 1 F dxy 14 -0.442029 1 F s Vector 402 Occ=0.000000D+00 E= 9.082928D+00 MO Center= -3.2D-01, -2.5D-01, -5.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.050336 10 C s 358 0.817742 13 C s 135 0.586421 5 F dxy 251 -0.533029 9 F dxy 39 -0.483925 2 C s 164 -0.463303 6 F dxy 362 -0.454859 13 C s 267 0.449755 10 C s 136 0.446044 5 F dxz 187 -0.447127 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087385D+00 MO Center= -1.0D-01, 6.2D-01, -5.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.192801 10 C s 275 1.034278 10 C s 101 0.762099 4 C s 77 0.745375 3 F dxy 43 -0.738442 2 C s 19 -0.592872 1 F dxy 80 0.592866 3 F dyz 39 0.586828 2 C s 362 -0.564463 13 C s 180 -0.557242 7 C s Vector 404 Occ=0.000000D+00 E= 9.098032D+00 MO Center= 5.2D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.917211 14 F dxy 397 0.855427 14 F dxz 39 -0.598449 2 C s 180 0.546846 7 C s 454 -0.470707 16 F dxy 402 -0.464937 14 F dxy 271 0.441847 10 C s 403 -0.442449 14 F dxz 428 -0.412942 15 F dyz 358 -0.390143 13 C s Vector 405 Occ=0.000000D+00 E= 9.106031D+00 MO Center= 2.6D-01, 1.2D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.971545 7 C s 39 0.936315 2 C s 455 -0.686235 16 F dxz 101 0.655555 4 C s 275 -0.643604 10 C s 180 -0.559718 7 C s 271 -0.560201 10 C s 362 0.524055 13 C s 339 0.502423 12 F dxz 77 -0.487134 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114187D+00 MO Center= -9.5D-01, 3.7D-01, -3.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.627211 13 C s 97 -0.894449 4 C s 184 0.839865 7 C s 19 0.809241 1 F dxy 180 -0.681425 7 C s 43 0.604053 2 C s 185 -0.517162 7 C px 466 0.489385 17 H s 333 -0.448341 12 F s 188 -0.445105 7 C s Vector 407 Occ=0.000000D+00 E= 9.119182D+00 MO Center= -5.8D-01, 2.5D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.168320 4 C s 19 -0.935648 1 F dxy 164 -0.791460 6 F dxy 362 -0.738550 13 C s 275 0.721932 10 C s 358 -0.664586 13 C s 271 0.534169 10 C s 77 -0.508253 3 F dxy 254 0.499100 9 F dyz 25 0.487761 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126143D+00 MO Center= 6.1D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.599165 4 C s 358 -1.519249 13 C s 271 1.331343 10 C s 93 0.666452 4 C s 354 0.622702 13 C s 184 0.574070 7 C s 362 -0.569361 13 C s 189 0.541031 7 C px 372 0.494845 13 C dxx 360 0.473216 13 C py Vector 409 Occ=0.000000D+00 E= 9.133822D+00 MO Center= -2.6D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.297995 10 C s 101 1.059493 4 C s 362 -0.748912 13 C s 338 -0.716870 12 F dxy 188 -0.709004 7 C s 43 -0.622465 2 C s 39 -0.618736 2 C s 97 -0.577036 4 C s 223 -0.515531 8 F dxz 130 0.496318 5 F s Vector 410 Occ=0.000000D+00 E= 9.140750D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.445657 10 C s 186 -0.734362 7 C py 43 0.726054 2 C s 309 -0.709377 11 F dxy 251 0.677197 9 F dxy 252 0.642161 9 F dxz 362 -0.620534 13 C s 39 0.606060 2 C s 225 0.603092 8 F dyz 273 0.530553 10 C py Vector 411 Occ=0.000000D+00 E= 9.148206D+00 MO Center= 4.5D-01, -2.5D-01, 9.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.356195 13 C s 354 -0.894168 13 C s 184 -0.833392 7 C s 97 0.781529 4 C s 271 -0.661525 10 C s 164 -0.639766 6 F dxy 188 0.636245 7 C s 339 -0.585236 12 F dxz 43 -0.563985 2 C s 35 -0.533109 2 C s Vector 412 Occ=0.000000D+00 E= 9.149818D+00 MO Center= -4.1D-01, 3.2D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.263711 4 C s 39 -0.811941 2 C s 77 -0.652347 3 F dxy 43 -0.645705 2 C s 93 -0.627357 4 C s 35 0.578041 2 C s 114 -0.524267 4 C dyy 20 0.499943 1 F dxz 19 -0.470475 1 F dxy 165 -0.431702 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162278D+00 MO Center= -6.2D-01, 7.6D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.670000 4 C s 39 -1.304147 2 C s 97 1.142104 4 C s 43 -0.685615 2 C s 358 0.659292 13 C s 42 -0.611591 2 C pz 184 0.584824 7 C s 338 -0.579143 12 F dxy 19 -0.555526 1 F dxy 188 -0.536035 7 C s Vector 414 Occ=0.000000D+00 E= 9.173670D+00 MO Center= 2.2D-01, -2.4D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.850134 10 C s 267 -1.223645 10 C s 275 1.187224 10 C s 39 0.690709 2 C s 333 -0.587374 12 F s 304 -0.559226 11 F s 288 -0.518776 10 C dyy 285 -0.515761 10 C dxx 425 0.482328 15 F dxy 458 0.470397 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183622D+00 MO Center= -3.4D-01, 1.1D-01, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.812306 7 C s 97 -1.451027 4 C s 100 -1.040668 4 C pz 358 -0.920042 13 C s 101 0.797250 4 C s 180 -0.746079 7 C s 273 0.700761 10 C py 188 -0.644095 7 C s 275 0.589194 10 C s 309 -0.570893 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186930D+00 MO Center= 1.8D-01, 7.4D-02, -3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.336693 7 C s 271 -1.909965 10 C s 180 -1.447275 7 C s 97 -1.439209 4 C s 201 -0.810088 7 C dyy 198 -0.778627 7 C dxx 203 -0.764529 7 C dzz 272 0.740508 10 C px 339 0.685382 12 F dxz 312 0.660557 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216084D+00 MO Center= 1.5D-01, -4.3D-02, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.921355 2 C s 358 -1.757247 13 C s 271 -1.531961 10 C s 97 1.359813 4 C s 186 -0.897128 7 C py 275 -0.825714 10 C s 187 0.762009 7 C pz 254 -0.716356 9 F dyz 35 -0.701155 2 C s 53 -0.631027 2 C dxx Vector 418 Occ=0.000000D+00 E= 9.222776D+00 MO Center= 2.6D-01, -5.6D-01, -9.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.763461 10 C s 188 2.357441 7 C s 97 2.335105 4 C s 223 0.965005 8 F dxz 101 -0.873562 4 C s 267 -0.843070 10 C s 155 -0.821824 6 F s 358 -0.746813 13 C s 100 -0.732145 4 C pz 275 -0.729185 10 C s Vector 419 Occ=0.000000D+00 E= 9.225947D+00 MO Center= 5.9D-02, -1.2D-01, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.442496 10 C s 97 -1.891963 4 C s 358 -1.495275 13 C s 101 1.165844 4 C s 275 -1.005286 10 C s 267 -0.932179 10 C s 242 0.841196 9 F s 93 0.784569 4 C s 213 -0.771924 8 F s 186 -0.757916 7 C py Vector 420 Occ=0.000000D+00 E= 9.242087D+00 MO Center= 5.1D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.730388 4 C s 271 -1.736688 10 C s 184 -1.641046 7 C s 275 -0.909978 10 C s 457 0.851089 16 F dyz 359 -0.738678 13 C px 399 -0.720761 14 F dyz 420 0.604788 15 F s 180 0.585859 7 C s 429 -0.548745 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259429D+00 MO Center= 7.4D-01, -1.7D-01, 1.7D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.047857 7 C s 275 0.924052 10 C s 455 0.847096 16 F dxz 428 0.745890 15 F dyz 329 0.686863 12 F s 188 -0.611119 7 C s 396 0.583238 14 F dxy 399 -0.570929 14 F dyz 300 -0.544805 11 F s 454 -0.517637 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.298959D+00 MO Center= -9.7D-01, 9.3D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.703980 2 C s 97 1.648799 4 C s 271 -1.143957 10 C s 93 -0.729869 4 C s 78 0.715992 3 F dxz 80 -0.706699 3 F dyz 275 0.694580 10 C s 40 0.649710 2 C px 184 -0.631991 7 C s 20 -0.602690 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307123D+00 MO Center= -1.1D+00, 2.4D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.129383 10 C s 184 -1.586536 7 C s 97 1.231966 4 C s 358 -1.183047 13 C s 20 -0.696197 1 F dxz 267 -0.582771 10 C s 225 0.557572 8 F dyz 180 0.540656 7 C s 19 -0.516742 1 F dxy 167 -0.478515 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318710D+00 MO Center= 1.8D-01, -9.1D-03, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.607575 7 C s 274 0.692230 10 C pz 39 -0.651841 2 C s 341 -0.623456 12 F dyz 271 -0.598374 10 C s 180 -0.566770 7 C s 97 -0.550673 4 C s 187 0.541997 7 C pz 310 -0.527592 11 F dxz 20 0.521410 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340347D+00 MO Center= 4.4D-01, 2.0D-01, -4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.094991 7 C s 97 1.015360 4 C s 341 -0.900632 12 F dyz 362 0.621023 13 C s 347 0.582940 12 F dyz 358 -0.540151 13 C s 225 0.529514 8 F dyz 180 0.524150 7 C s 310 0.523133 11 F dxz 101 -0.512297 4 C s Vector 426 Occ=0.000000D+00 E= 9.373878D+00 MO Center= 2.7D-01, -3.6D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.259681 7 C s 271 1.605349 10 C s 39 -1.567262 2 C s 358 -1.105074 13 C s 180 -0.984281 7 C s 310 0.843640 11 F dxz 267 -0.790325 10 C s 35 0.648870 2 C s 43 -0.577713 2 C s 399 -0.561531 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.426925D+00 MO Center= 7.6D-01, -3.4D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.558061 10 C s 184 -2.171503 7 C s 97 -1.501700 4 C s 39 1.263970 2 C s 267 -1.163087 10 C s 180 1.031688 7 C s 310 -0.715363 11 F dxz 399 -0.675112 14 F dyz 358 0.640231 13 C s 198 0.559610 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431834D+00 MO Center= 6.5D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.304144 10 C s 101 -1.171312 4 C s 184 -1.164074 7 C s 275 0.893997 10 C s 188 0.867617 7 C s 185 0.718833 7 C px 289 0.720247 10 C dyz 55 0.646065 2 C dxz 267 -0.613992 10 C s 310 0.595423 11 F dxz Vector 429 Occ=0.000000D+00 E= 9.456162D+00 MO Center= 7.1D-01, -3.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115506 4 C s 358 1.188581 13 C s 184 -1.143964 7 C s 222 -1.035900 8 F dxy 341 -0.962362 12 F dyz 93 -0.890790 4 C s 271 -0.865769 10 C s 228 0.711222 8 F dxy 347 0.663534 12 F dyz 188 0.604613 7 C s Vector 430 Occ=0.000000D+00 E= 9.514774D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.749309 7 C s 275 -1.249733 10 C s 115 1.109459 4 C dyz 113 -0.840286 4 C dxz 39 -0.734755 2 C s 57 0.692351 2 C dyz 199 0.676539 7 C dxy 271 0.663395 10 C s 200 -0.645872 7 C dxz 55 -0.587639 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550049D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.025973 4 C s 39 -1.946160 2 C s 188 1.931697 7 C s 184 -1.906739 7 C s 101 -1.198245 4 C s 358 -0.990688 13 C s 271 0.925982 10 C s 116 -0.871769 4 C dzz 58 0.770742 2 C dzz 165 -0.771576 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.580953D+00 MO Center= 4.5D-01, 4.3D-01, -5.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.867757 10 C s 271 -1.157905 10 C s 358 1.130180 13 C s 101 -1.124093 4 C s 97 0.950752 4 C s 188 -0.861328 7 C s 286 -0.859965 10 C dxy 338 0.837904 12 F dxy 184 0.752020 7 C s 39 -0.739987 2 C s Vector 433 Occ=0.000000D+00 E= 9.604236D+00 MO Center= -1.3D-02, 2.5D-01, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.585660 4 C s 39 -1.169554 2 C s 338 -0.807430 12 F dxy 271 -0.769086 10 C s 286 0.767834 10 C dxy 225 -0.748651 8 F dyz 202 0.684464 7 C dyz 112 -0.663762 4 C dxy 344 0.623467 12 F dxy 54 -0.609908 2 C dxy Vector 434 Occ=0.000000D+00 E= 9.607685D+00 MO Center= -4.2D-01, -2.8D-01, -7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.175134 4 C s 200 1.008059 7 C dxz 112 -0.897469 4 C dxy 113 0.828934 4 C dxz 93 -0.768929 4 C s 202 -0.736237 7 C dyz 225 0.697907 8 F dyz 289 -0.696630 10 C dyz 39 -0.621201 2 C s 101 -0.568044 4 C s Vector 435 Occ=0.000000D+00 E= 9.657330D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.332759 13 C s 373 -1.305759 13 C dxy 396 0.934235 14 F dxy 416 0.912743 15 F s 372 -0.859489 13 C dxx 402 -0.748840 14 F dxy 290 0.721070 10 C dzz 287 0.677576 10 C dxz 426 -0.623662 15 F dxz 419 -0.586634 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674349D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.209570 13 C dyz 455 1.017492 16 F dxz 289 0.857461 10 C dyz 399 -0.855657 14 F dyz 461 -0.854571 16 F dxz 445 0.821256 16 F s 387 -0.809246 14 F s 184 0.760287 7 C s 287 -0.727894 10 C dxz 405 0.714490 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737368D+00 MO Center= -6.0D-02, -5.1D-02, 5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.621890 13 C s 184 2.765717 7 C s 271 -2.369209 10 C s 275 2.239526 10 C s 97 -1.641509 4 C s 39 1.549759 2 C s 362 -1.503657 13 C s 101 -1.319195 4 C s 375 -1.324987 13 C dyy 445 1.249617 16 F s Vector 438 Occ=0.000000D+00 E= 9.756706D+00 MO Center= -5.7D-01, 2.7D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.748030 13 C s 39 -2.934670 2 C s 275 2.063663 10 C s 97 1.509287 4 C s 271 -1.461478 10 C s 362 -1.351782 13 C s 375 -1.327193 13 C dyy 68 -1.272664 3 F s 372 -1.260851 13 C dxx 101 -1.148203 4 C s Vector 439 Occ=0.000000D+00 E= 9.775811D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.061406 1 F s 68 -1.646457 3 F s 101 1.648362 4 C s 42 -1.625708 2 C pz 100 -1.258300 4 C pz 38 -1.148212 2 C pz 22 -1.114512 1 F dyz 57 -1.112625 2 C dyz 188 1.117498 7 C s 43 -1.103035 2 C s Vector 440 Occ=0.000000D+00 E= 9.798445D+00 MO Center= 1.9D-01, -2.1D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -1.924191 11 F s 275 1.850663 10 C s 362 -1.674967 13 C s 188 1.637053 7 C s 155 -1.616392 6 F s 126 1.432353 5 F s 100 -1.253486 4 C pz 43 -1.193225 2 C s 242 -1.165957 9 F s 329 1.133122 12 F s Vector 441 Occ=0.000000D+00 E= 9.805078D+00 MO Center= 6.2D-01, 3.4D-01, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.789826 12 F s 273 -1.938250 10 C py 126 -1.496190 5 F s 331 -1.456657 12 F py 242 1.361921 9 F s 213 -1.326147 8 F s 186 -1.264237 7 C py 333 1.260328 12 F s 100 1.242042 4 C pz 416 1.189122 15 F s Vector 442 Occ=0.000000D+00 E= 9.818840D+00 MO Center= 6.6D-02, -6.3D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.551464 10 C s 126 2.091027 5 F s 300 1.726865 11 F s 416 1.483664 15 F s 272 -1.250168 10 C px 100 -1.242275 4 C pz 285 -1.151817 10 C dxx 184 -1.115065 7 C s 101 -1.051003 4 C s 288 -1.038234 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.835965D+00 MO Center= 1.9D-01, -9.5D-01, -8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.921235 8 F s 186 2.336829 7 C py 271 -1.878796 10 C s 39 -1.799868 2 C s 97 1.723301 4 C s 242 -1.623617 9 F s 215 1.508788 8 F py 155 1.390562 6 F s 201 -1.201429 7 C dyy 101 -1.177126 4 C s Vector 444 Occ=0.000000D+00 E= 9.850338D+00 MO Center= -9.6D-02, -4.5D-01, 4.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.820935 4 C s 155 1.839891 6 F s 387 1.754777 14 F s 360 1.577414 13 C py 445 -1.098402 16 F s 116 -1.074437 4 C dzz 68 1.064303 3 F s 300 -1.051271 11 F s 271 -0.994335 10 C s 389 0.987513 14 F py Vector 445 Occ=0.000000D+00 E= 9.857712D+00 MO Center= 6.9D-01, -2.0D-01, 2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.399030 7 C s 242 2.648345 9 F s 358 -2.126387 13 C s 416 -1.950732 15 F s 187 1.695605 7 C pz 359 1.700804 13 C px 203 -1.359781 7 C dzz 449 1.294211 16 F s 101 -1.285390 4 C s 43 1.252029 2 C s Vector 446 Occ=0.000000D+00 E= 9.868241D+00 MO Center= 4.2D-01, -4.0D-01, 3.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.138014 7 C s 213 -1.706332 8 F s 184 -1.678837 7 C s 445 1.669937 16 F s 271 1.564015 10 C s 242 -1.257831 9 F s 300 1.229980 11 F s 362 -1.073525 13 C s 39 0.997597 2 C s 186 -0.993643 7 C py Vector 447 Occ=0.000000D+00 E= 9.877794D+00 MO Center= 7.2D-01, -2.3D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.477202 10 C s 97 -2.243960 4 C s 275 -2.205717 10 C s 300 1.913752 11 F s 387 1.808663 14 F s 329 1.481856 12 F s 155 -1.339687 6 F s 285 -1.333470 10 C dxx 272 -1.290789 10 C px 358 -1.267021 13 C s Vector 448 Occ=0.000000D+00 E= 2.298577D+01 MO Center= -8.2D-01, 1.1D+00, -4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.462468 10 C s 64 5.402119 3 F s 101 -4.753061 4 C s 6 -4.192204 1 F s 188 4.145028 7 C s 68 3.753907 3 F s 10 -3.016226 1 F s 383 2.886278 14 F s 362 2.652155 13 C s 43 2.415322 2 C s Vector 449 Occ=0.000000D+00 E= 2.302420D+01 MO Center= 1.2D+00, 4.5D-02, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.841772 15 F s 416 5.092578 15 F s 441 -3.763066 16 F s 424 -2.764682 15 F dxx 427 -2.750993 15 F dyy 429 -2.761784 15 F dzz 445 -2.750465 16 F s 275 -2.669138 10 C s 296 2.345078 11 F s 433 -2.340621 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305843D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.563309 14 F s 101 -5.003859 4 C s 387 4.185127 14 F s 441 -3.377815 16 F s 64 -2.656610 3 F s 6 2.585688 1 F s 445 -2.456179 16 F s 412 -2.415945 15 F s 395 -2.249569 14 F dxx 398 -2.254414 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317010D+01 MO Center= -1.9D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.439824 6 F s 296 4.288656 11 F s 155 4.229242 6 F s 188 -3.458514 7 C s 300 3.328232 11 F s 64 -2.925576 3 F s 101 2.867795 4 C s 122 -2.317434 5 F s 163 -2.208298 6 F dxx 168 -2.212952 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324089D+01 MO Center= 4.7D-02, -9.6D-03, -9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.902839 9 F s 242 4.375759 9 F s 209 -3.785910 8 F s 6 3.524012 1 F s 213 -3.417313 8 F s 43 2.742616 2 C s 10 2.594874 1 F s 64 2.355625 3 F s 250 -2.028605 9 F dxx 253 -2.026603 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327162D+01 MO Center= 3.2D-01, 2.6D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.558971 11 F s 300 4.006723 11 F s 64 3.319811 3 F s 325 -3.144420 12 F s 329 -2.774986 12 F s 43 2.661633 2 C s 68 2.654785 3 F s 122 2.612072 5 F s 151 -2.604489 6 F s 126 2.479583 5 F s Vector 454 Occ=0.000000D+00 E= 2.330342D+01 MO Center= -1.9D-01, -1.5D-01, 5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.897298 1 F s 383 3.552013 14 F s 275 -3.519278 10 C s 209 3.496556 8 F s 10 3.325378 1 F s 213 3.163807 8 F s 441 3.168888 16 F s 387 2.903631 14 F s 362 2.686108 13 C s 445 2.559568 16 F s Vector 455 Occ=0.000000D+00 E= 2.337565D+01 MO Center= -1.7D-03, -8.0D-02, 6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.856481 16 F s 445 4.046545 16 F s 238 3.315778 9 F s 383 3.187545 14 F s 242 3.072360 9 F s 6 -3.006780 1 F s 362 2.686481 13 C s 387 2.679491 14 F s 10 -2.390626 1 F s 209 -2.299650 8 F s Vector 456 Occ=0.000000D+00 E= 2.348540D+01 MO Center= -2.3D-02, -6.0D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.609011 7 C s 101 -10.572107 4 C s 275 -7.709844 10 C s 209 4.135135 8 F s 122 -3.993226 5 F s 238 3.767798 9 F s 126 -3.489890 5 F s 213 3.437639 8 F s 242 3.073803 9 F s 325 -2.812782 12 F s Vector 457 Occ=0.000000D+00 E= 2.351817D+01 MO Center= -3.0D-01, -1.9D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -10.948057 10 C s 101 10.798278 4 C s 43 -6.591675 2 C s 122 5.031768 5 F s 126 4.763868 5 F s 362 4.056450 13 C s 325 -3.841340 12 F s 188 3.563006 7 C s 329 -3.574985 12 F s 151 3.110568 6 F s Vector 458 Occ=0.000000D+00 E= 2.355246D+01 MO Center= 6.6D-01, 1.2D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.133827 7 C s 275 7.024803 10 C s 362 -6.384244 13 C s 325 4.872804 12 F s 329 4.685438 12 F s 184 -3.939523 7 C s 209 3.694096 8 F s 213 3.693917 8 F s 242 3.323700 9 F s 238 3.298294 9 F s Vector 459 Occ=0.000000D+00 E= 3.558675D+01 MO Center= -8.1D-01, 3.3D-01, -6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.699430 2 C s 97 6.793588 4 C s 184 6.136655 7 C s 271 3.363418 10 C s 35 3.334971 2 C s 358 3.309155 13 C s 31 -3.015062 2 C s 93 2.286696 4 C s 56 -2.271173 2 C dyy 53 -2.243423 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579092D+01 MO Center= 1.0D-01, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.025544 10 C s 39 -7.901900 2 C s 358 6.266834 13 C s 184 3.786830 7 C s 263 -2.842467 10 C s 267 2.653493 10 C s 97 -2.585555 4 C s 290 -2.577403 10 C dzz 31 2.538684 2 C s 354 2.484649 13 C s Vector 461 Occ=0.000000D+00 E= 3.601045D+01 MO Center= -2.6D-01, -7.5D-02, 2.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.267272 13 C s 97 -8.836365 4 C s 39 8.215862 2 C s 184 -3.802357 7 C s 350 -3.061033 13 C s 375 -2.885198 13 C dyy 377 -2.886192 13 C dzz 372 -2.855253 13 C dxx 89 2.530466 4 C s 111 2.442965 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635703D+01 MO Center= -3.1D-01, -1.8D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.690811 4 C s 358 8.245918 13 C s 184 -6.789005 7 C s 39 -5.467463 2 C s 271 -5.273674 10 C s 89 -3.155621 4 C s 116 -3.012793 4 C dzz 114 -2.943770 4 C dyy 111 -2.906089 4 C dxx 93 2.416107 4 C s Vector 463 Occ=0.000000D+00 E= 3.638734D+01 MO Center= 6.0D-01, -1.8D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.332291 7 C s 271 -11.960626 10 C s 358 4.729544 13 C s 39 -3.294760 2 C s 176 -3.242045 7 C s 97 -3.193865 4 C s 201 -3.149192 7 C dyy 198 -3.120747 7 C dxx 203 -3.080278 7 C dzz 263 3.063378 10 C s Vector 464 Occ=0.000000D+00 E= 8.517490D+01 MO Center= -8.0D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.944254 10 C s 101 4.181563 4 C s 64 -3.515632 3 F s 188 -3.528845 7 C s 68 -3.414414 3 F s 60 2.854376 3 F s 6 2.683862 1 F s 10 2.673526 1 F s 362 -2.540752 13 C s 2 -2.195049 1 F s Vector 465 Occ=0.000000D+00 E= 8.529510D+01 MO Center= 1.0D+00, 6.9D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.085529 15 F s 412 3.899528 15 F s 275 -3.249630 10 C s 408 -3.189648 15 F s 445 -2.651950 16 F s 441 -2.572288 16 F s 437 2.110098 16 F s 188 2.093887 7 C s 407 2.087669 15 F s 300 1.725565 11 F s Vector 466 Occ=0.000000D+00 E= 8.542216D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.140467 4 C s 387 -3.768752 14 F s 383 -3.565453 14 F s 379 2.920739 14 F s 43 -2.165024 2 C s 416 2.034366 15 F s 445 2.041148 16 F s 441 2.011016 16 F s 412 1.932801 15 F s 378 -1.909005 14 F s Vector 467 Occ=0.000000D+00 E= 8.579414D+01 MO Center= -2.3D-01, -2.5D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.747007 6 F s 151 3.407004 6 F s 300 2.899912 11 F s 147 -2.788670 6 F s 296 2.644049 11 F s 188 -2.525215 7 C s 292 -2.163581 11 F s 101 1.957088 4 C s 146 1.815213 6 F s 68 -1.794590 3 F s Vector 468 Occ=0.000000D+00 E= 8.610572D+01 MO Center= -2.4D-01, 3.8D-01, -7.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.466903 9 F s 43 3.328918 2 C s 10 2.775134 1 F s 238 2.705154 9 F s 6 2.610188 1 F s 68 2.404764 3 F s 213 -2.344232 8 F s 234 -2.269895 9 F s 64 2.120193 3 F s 2 -2.103703 1 F s Vector 469 Occ=0.000000D+00 E= 8.620480D+01 MO Center= 4.6D-01, 3.9D-02, -2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.582179 11 F s 296 2.851750 11 F s 329 -2.558875 12 F s 43 2.415581 2 C s 292 -2.375135 11 F s 155 -2.197099 6 F s 126 2.126102 5 F s 325 -2.016454 12 F s 68 1.967474 3 F s 213 1.908128 8 F s Vector 470 Occ=0.000000D+00 E= 8.636348D+01 MO Center= -1.1D-01, -2.2D-01, 2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.923344 10 C s 213 -3.267873 8 F s 10 -3.088784 1 F s 362 -2.630438 13 C s 6 -2.556452 1 F s 209 -2.524025 8 F s 387 -2.230227 14 F s 188 -2.160780 7 C s 2 2.110955 1 F s 205 2.110942 8 F s Vector 471 Occ=0.000000D+00 E= 8.654954D+01 MO Center= 1.8D-01, -2.1D-01, 8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.992049 16 F s 441 3.398899 16 F s 242 3.058344 9 F s 362 2.960994 13 C s 437 -2.773645 16 F s 387 2.479832 14 F s 238 2.361342 9 F s 188 2.253902 7 C s 383 2.126680 14 F s 234 -1.970277 9 F s Vector 472 Occ=0.000000D+00 E= 8.691998D+01 MO Center= -2.8D-02, -5.9D-01, -6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.224530 7 C s 101 -10.211675 4 C s 275 -7.601271 10 C s 126 -3.136023 5 F s 213 3.018442 8 F s 209 2.626108 8 F s 242 2.602483 9 F s 122 -2.543161 5 F s 238 2.327288 9 F s 329 -2.166439 12 F s Vector 473 Occ=0.000000D+00 E= 8.706676D+01 MO Center= -2.0D-01, -9.8D-02, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.173255 10 C s 101 10.741601 4 C s 43 -6.100591 2 C s 362 4.264253 13 C s 126 4.230709 5 F s 329 -3.575574 12 F s 122 3.148176 5 F s 188 2.711907 7 C s 325 -2.714734 12 F s 118 -2.623937 5 F s Vector 474 Occ=0.000000D+00 E= 8.722110D+01 MO Center= 5.6D-01, -6.3D-03, -3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.655777 7 C s 362 -5.739658 13 C s 275 5.677103 10 C s 329 4.070044 12 F s 184 -3.881380 7 C s 213 3.529234 8 F s 242 3.288203 9 F s 325 2.919166 12 F s 43 -2.830090 2 C s 333 -2.535910 12 F s center of mass -------------- x = 0.03729743 y = -0.00393176 z = 0.03282407 moments of inertia (a.u.) ------------------ 3448.064939201013 320.552368256932 -779.641245523970 320.552368256932 3949.077742777858 224.090524643836 -779.641245523970 224.090524643836 2948.017104865092 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680914 -1.147327 -1.147327 1.613740 1 0 1 0 0.112289 -0.300352 -0.300352 0.712994 1 0 0 1 -0.075495 -1.320896 -1.320896 2.566298 2 2 0 0 -60.283719 -449.537340 -449.537340 838.790962 2 1 1 0 -1.534446 79.310858 79.310858 -160.156163 2 1 0 1 1.949487 -189.632239 -189.632239 381.213966 2 0 2 0 -65.692139 -324.897217 -324.897217 584.102295 2 0 1 1 -0.617301 54.825268 54.825268 -110.267837 2 0 0 2 -65.188779 -564.642325 -564.642325 1064.095871 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.994700 3.434955 0.277541 0.000023 -0.000044 -0.000033 2 C -3.267371 2.248566 -1.967634 0.000174 0.000193 0.000023 3 F -2.037161 3.582429 -3.765145 -0.000112 0.000017 -0.000070 4 C -2.226144 -0.473376 -1.829063 0.000030 0.000062 0.000273 5 F -3.433812 -1.673744 0.078999 -0.000092 -0.000099 -0.000085 6 F -2.904351 -1.604379 -4.027746 0.000010 -0.000040 -0.000039 7 C 0.675042 -0.945719 -1.554469 0.000045 -0.000192 0.000242 8 F 0.994964 -3.477781 -1.553479 0.000074 -0.000033 -0.000070 9 F 1.808989 0.010022 -3.629159 -0.000006 0.000124 -0.000070 10 C 2.171728 0.142300 0.753820 -0.000348 0.000032 -0.000286 11 F 4.582569 -0.632793 0.439992 0.000085 0.000012 0.000013 12 F 2.116015 2.684442 0.645052 0.000133 -0.000017 -0.000005 13 C 1.370667 -0.669727 3.469396 0.000145 0.000206 0.000207 14 F 1.257931 -3.181234 3.659569 -0.000039 -0.000098 0.000015 15 F 3.093548 0.192050 5.098163 -0.000069 -0.000055 -0.000031 16 F -0.868343 0.305619 4.084691 -0.000033 -0.000037 -0.000058 17 H -5.270640 2.144466 -2.442307 -0.000019 -0.000032 -0.000025 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.42 | ---------------------------------------- | WALL | 0.01 | 4.46 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -1289.81926399 -3.0D-06 0.00017 0.00004 0.00604 0.02040 364.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35149 -0.00005 2 Stretch 2 3 1.35160 0.00000 3 Stretch 2 4 1.54392 0.00011 4 Stretch 2 17 1.09083 0.00003 5 Stretch 4 5 1.35329 0.00003 6 Stretch 4 6 1.35673 0.00005 7 Stretch 4 7 1.56223 -0.00000 8 Stretch 7 8 1.35056 0.00004 9 Stretch 7 9 1.34952 0.00010 10 Stretch 7 10 1.56551 -0.00017 11 Stretch 10 11 1.35033 0.00008 12 Stretch 10 12 1.34680 -0.00002 13 Stretch 10 13 1.55864 0.00011 14 Stretch 13 14 1.33417 0.00010 15 Stretch 13 15 1.33494 -0.00009 16 Stretch 13 16 1.33276 -0.00000 17 Bend 1 2 3 108.94490 0.00001 18 Bend 1 2 4 110.70308 -0.00003 19 Bend 1 2 17 109.24721 0.00003 20 Bend 2 4 5 107.74673 0.00003 21 Bend 2 4 6 106.04655 0.00001 22 Bend 2 4 7 120.29159 -0.00004 23 Bend 3 2 4 110.41080 0.00007 24 Bend 3 2 17 109.41416 -0.00004 25 Bend 4 2 17 108.09802 -0.00004 26 Bend 4 7 8 106.37710 0.00004 27 Bend 4 7 9 107.53772 -0.00000 28 Bend 4 7 10 120.72412 -0.00007 29 Bend 5 4 6 107.93047 -0.00003 30 Bend 5 4 7 108.63740 0.00003 31 Bend 6 4 7 105.61325 0.00000 32 Bend 7 10 11 105.68245 0.00001 33 Bend 7 10 12 108.84023 0.00002 34 Bend 7 10 13 118.71042 -0.00001 35 Bend 8 7 9 108.44476 -0.00001 36 Bend 8 7 10 107.52694 0.00003 37 Bend 9 7 10 105.78208 0.00001 38 Bend 10 13 14 110.87527 0.00001 39 Bend 10 13 15 108.38176 0.00004 40 Bend 10 13 16 111.11614 -0.00005 41 Bend 11 10 12 108.59192 -0.00003 42 Bend 11 10 13 106.65441 0.00001 43 Bend 12 10 13 107.98828 -0.00000 44 Bend 14 13 15 108.79209 -0.00001 45 Bend 14 13 16 109.12284 -0.00001 46 Bend 15 13 16 108.48923 0.00002 47 Torsion 1 2 4 5 56.23159 0.00002 48 Torsion 1 2 4 6 171.59772 0.00000 49 Torsion 1 2 4 7 -68.90688 -0.00002 50 Torsion 2 4 7 8 -178.41149 0.00002 51 Torsion 2 4 7 9 -62.38933 0.00003 52 Torsion 2 4 7 10 58.91825 -0.00001 53 Torsion 3 2 4 5 176.95892 0.00006 54 Torsion 3 2 4 6 -67.67495 0.00004 55 Torsion 3 2 4 7 51.82045 0.00002 56 Torsion 4 7 10 11 179.03456 0.00002 57 Torsion 4 7 10 12 -64.49750 -0.00000 58 Torsion 4 7 10 13 59.48456 0.00000 59 Torsion 5 4 2 17 -63.38905 0.00003 60 Torsion 5 4 7 8 56.86918 -0.00001 61 Torsion 5 4 7 9 172.89134 -0.00000 62 Torsion 5 4 7 10 -65.80109 -0.00004 63 Torsion 6 4 2 17 51.97708 0.00001 64 Torsion 6 4 7 8 -58.69985 0.00001 65 Torsion 6 4 7 9 57.32231 0.00002 66 Torsion 6 4 7 10 178.62988 -0.00002 67 Torsion 7 4 2 17 171.47248 -0.00001 68 Torsion 7 10 13 14 52.28545 -0.00002 69 Torsion 7 10 13 15 171.62817 -0.00000 70 Torsion 7 10 13 16 -69.25683 0.00002 71 Torsion 8 7 10 11 56.91671 -0.00002 72 Torsion 8 7 10 12 173.38466 -0.00003 73 Torsion 8 7 10 13 -62.63329 -0.00003 74 Torsion 9 7 10 11 -58.80823 -0.00003 75 Torsion 9 7 10 12 57.65971 -0.00005 76 Torsion 9 7 10 13 -178.35823 -0.00004 77 Torsion 11 10 13 14 -66.76236 -0.00003 78 Torsion 11 10 13 15 52.58036 -0.00001 79 Torsion 11 10 13 16 171.69536 0.00001 80 Torsion 12 10 13 14 176.68502 0.00000 81 Torsion 12 10 13 15 -63.97226 0.00002 82 Torsion 12 10 13 16 55.14274 0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 364.8 Time prior to 1st pass: 364.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192360635 -2.78D+03 8.98D-05 1.76D-04 366.7 d= 0,ls=0.0,diis 2 -1289.8192653565 -2.93D-05 5.09D-06 2.22D-06 368.5 d= 0,ls=0.0,diis 3 -1289.8192655377 -1.81D-07 1.68D-06 1.33D-06 370.4 Total DFT energy = -1289.819265537690 One electron energy = -4755.510765056822 Coulomb energy = 2119.257431895730 Exchange-Corr. energy = -142.667554303919 Nuclear repulsion energy = 1489.101621927321 Numeric. integr. density = 130.000006535861 Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475968D+01 MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027506 14 F s Vector 2 Occ=2.000000D+00 E=-2.475954D+01 MO Center= -4.6D-01, 1.6D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028093 16 F s Vector 3 Occ=2.000000D+00 E=-2.475762D+01 MO Center= 1.6D+00, 1.0D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466895 15 F s 416 0.026394 15 F s 275 -0.026190 10 C s Vector 4 Occ=2.000000D+00 E=-2.475709D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466691 12 F s 275 0.056510 10 C s 329 0.031936 12 F s 362 -0.028465 13 C s Vector 5 Occ=2.000000D+00 E=-2.475605D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057891 4 C s 126 0.031650 5 F s 43 -0.028840 2 C s Vector 6 Occ=2.000000D+00 E=-2.475415D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042287 10 C s 300 0.029770 11 F s Vector 7 Occ=2.000000D+00 E=-2.475317D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052601 7 C s 213 0.031717 8 F s Vector 8 Occ=2.000000D+00 E=-2.475279D+01 MO Center= 9.6D-01, 1.5D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051903 7 C s 242 0.031612 9 F s Vector 9 Occ=2.000000D+00 E=-2.475266D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045482 4 C s 155 0.029541 6 F s Vector 10 Occ=2.000000D+00 E=-2.474128D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466837 1 F s 10 0.027108 1 F s Vector 11 Occ=2.000000D+00 E=-2.474103D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548721 3 F s 60 0.466887 3 F s 68 0.026147 3 F s Vector 12 Occ=2.000000D+00 E=-1.047926D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100023 13 C s 377 -0.026050 13 C dzz 375 -0.025311 13 C dyy 372 -0.025061 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042383D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556390 10 C s 263 0.445750 10 C s 175 0.100960 7 C s 271 0.100694 10 C s 176 0.080972 7 C s 290 -0.027111 10 C dzz 285 -0.025699 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042333D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556367 7 C s 176 0.445676 7 C s 262 -0.101027 10 C s 184 0.100187 7 C s 263 -0.080833 10 C s 198 -0.026453 7 C dxx 203 -0.025897 7 C dzz 201 -0.025335 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041639D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452983 4 C s 97 0.105828 4 C s 111 -0.027049 4 C dxx 114 -0.026858 4 C dyy 116 -0.026239 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039494D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453140 2 C s 39 0.091767 2 C s Vector 17 Occ=2.000000D+00 E=-1.368318D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280052 16 F s 383 0.275869 14 F s 412 0.274933 15 F s 445 0.216640 16 F s 387 0.213995 14 F s 354 0.210366 13 C s 416 0.207530 15 F s 325 0.098249 12 F s 296 0.097620 11 F s 437 -0.094502 16 F s Vector 18 Occ=2.000000D+00 E=-1.341378D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241864 9 F s 209 0.239664 8 F s 213 0.199392 8 F s 242 0.200356 9 F s 151 0.195232 6 F s 122 0.188578 5 F s 155 0.161487 6 F s 126 0.156221 5 F s 180 0.151231 7 C s 296 0.150248 11 F s Vector 19 Occ=2.000000D+00 E=-1.326568D+00 MO Center= 6.8D-02, 4.4D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263727 12 F s 296 -0.255519 11 F s 122 0.249447 5 F s 151 0.226355 6 F s 329 -0.206222 12 F s 300 -0.200978 11 F s 126 0.197120 5 F s 155 0.181034 6 F s 101 0.142628 4 C s 267 -0.127964 10 C s Vector 20 Occ=2.000000D+00 E=-1.312565D+00 MO Center= 1.4D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.264234 8 F s 238 0.236768 9 F s 325 -0.216928 12 F s 6 -0.203981 1 F s 213 0.195700 8 F s 64 -0.185827 3 F s 242 0.181248 9 F s 329 -0.158823 12 F s 10 -0.154996 1 F s 296 -0.149126 11 F s Vector 21 Occ=2.000000D+00 E=-1.304685D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.306889 3 F s 6 0.300392 1 F s 68 0.226780 3 F s 10 0.222687 1 F s 122 -0.210135 5 F s 151 -0.171316 6 F s 126 -0.153721 5 F s 238 0.137761 9 F s 35 0.124019 2 C s 155 -0.122125 6 F s Vector 22 Occ=2.000000D+00 E=-1.278881D+00 MO Center= 4.2D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.395257 16 F s 383 -0.338721 14 F s 445 0.277106 16 F s 387 -0.232845 14 F s 296 -0.177647 11 F s 325 0.151780 12 F s 437 -0.130793 16 F s 300 -0.125015 11 F s 379 0.111860 14 F s 329 0.105393 12 F s Vector 23 Occ=2.000000D+00 E=-1.274204D+00 MO Center= 1.1D+00, -3.2D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471357 15 F s 416 0.329320 15 F s 383 -0.280319 14 F s 387 -0.200836 14 F s 441 -0.166556 16 F s 408 -0.155566 15 F s 445 -0.117810 16 F s 275 -0.107316 10 C s 407 -0.101101 15 F s 379 0.092798 14 F s Vector 24 Occ=2.000000D+00 E=-1.268500D+00 MO Center= -1.6D-01, -6.0D-01, -7.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277699 6 F s 209 -0.260155 8 F s 238 0.235180 9 F s 122 -0.228545 5 F s 155 0.208092 6 F s 213 -0.193577 8 F s 242 0.178440 9 F s 126 -0.168059 5 F s 296 -0.156371 11 F s 325 0.139629 12 F s Vector 25 Occ=2.000000D+00 E=-1.264728D+00 MO Center= 5.1D-01, 1.8D-02, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.326307 11 F s 325 -0.284801 12 F s 300 0.233856 11 F s 151 0.225620 6 F s 329 -0.206422 12 F s 122 -0.201256 5 F s 441 0.183776 16 F s 155 0.154080 6 F s 126 -0.143747 5 F s 445 0.131075 16 F s Vector 26 Occ=2.000000D+00 E=-1.261102D+00 MO Center= 2.6D-01, -5.7D-01, -9.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.324899 9 F s 209 0.317909 8 F s 242 -0.237105 9 F s 213 0.233381 8 F s 122 -0.208354 5 F s 151 0.191457 6 F s 325 0.173557 12 F s 126 -0.154836 5 F s 296 -0.151069 11 F s 155 0.141667 6 F s Vector 27 Occ=2.000000D+00 E=-1.249184D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399523 3 F s 6 0.394274 1 F s 10 0.275188 1 F s 68 -0.276323 3 F s 151 0.134545 6 F s 60 0.131584 3 F s 2 -0.130027 1 F s 122 -0.128837 5 F s 155 0.098871 6 F s 126 -0.097459 5 F s Vector 28 Occ=2.000000D+00 E=-8.604738D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288520 7 C s 267 0.266612 10 C s 93 0.242576 4 C s 275 -0.196201 10 C s 101 -0.152057 4 C s 43 0.148753 2 C s 362 0.148536 13 C s 354 0.136463 13 C s 209 -0.121493 8 F s 35 0.120137 2 C s Vector 29 Occ=2.000000D+00 E=-8.216138D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275380 4 C s 267 -0.253495 10 C s 35 0.241084 2 C s 354 -0.218553 13 C s 101 -0.183304 4 C s 275 0.175982 10 C s 151 -0.119903 6 F s 296 0.108098 11 F s 122 -0.105312 5 F s 155 -0.102675 6 F s Vector 30 Occ=2.000000D+00 E=-7.756839D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.322056 7 C s 180 0.294290 7 C s 35 -0.254037 2 C s 354 -0.248748 13 C s 362 0.201022 13 C s 238 -0.114738 9 F s 209 -0.113164 8 F s 270 -0.111788 10 C pz 213 -0.104489 8 F s 412 0.103955 15 F s Vector 31 Occ=2.000000D+00 E=-7.338102D-01 MO Center= 4.2D-02, -3.2D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462814 10 C s 101 -0.347453 4 C s 362 -0.315054 13 C s 354 0.241754 13 C s 43 0.219696 2 C s 267 -0.200800 10 C s 35 -0.199420 2 C s 93 0.182995 4 C s 181 -0.123860 7 C px 412 -0.099089 15 F s Vector 32 Occ=2.000000D+00 E=-6.961839D-01 MO Center= 1.6D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451479 7 C s 101 0.415804 4 C s 275 0.344859 10 C s 93 -0.170387 4 C s 180 0.167905 7 C s 362 -0.154341 13 C s 43 -0.149900 2 C s 354 0.141511 13 C s 267 -0.137742 10 C s 35 0.127537 2 C s Vector 33 Occ=2.000000D+00 E=-6.635996D-01 MO Center= 3.5D-04, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.281545 4 C s 188 -0.254722 7 C s 275 0.201055 10 C s 43 -0.188299 2 C s 270 0.132258 10 C pz 357 -0.117535 13 C pz 94 0.111718 4 C px 35 0.109825 2 C s 125 0.108325 5 F pz 93 -0.107306 4 C s Vector 34 Occ=2.000000D+00 E=-6.539410D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.201572 7 C s 362 -0.194741 13 C s 275 0.150675 10 C s 413 0.133925 15 F px 415 0.116090 15 F pz 268 -0.113070 10 C px 357 -0.111887 13 C pz 412 0.112333 15 F s 327 0.108039 12 F py 416 0.106646 15 F s Vector 35 Occ=2.000000D+00 E=-6.515255D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.332411 7 C s 275 -0.275417 10 C s 442 0.188174 16 F px 327 -0.141521 12 F py 446 0.141296 16 F px 385 -0.137158 14 F py 356 0.132679 13 C py 438 0.130909 16 F px 355 -0.124817 13 C px 445 -0.123570 16 F s Vector 36 Occ=2.000000D+00 E=-6.407260D-01 MO Center= -3.0D-01, -4.2D-01, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.402111 4 C s 43 -0.281649 2 C s 211 -0.162560 8 F py 125 0.132596 5 F pz 215 -0.128828 8 F py 97 0.126791 4 C s 385 0.125779 14 F py 442 -0.120785 16 F px 182 0.115511 7 C py 207 -0.112921 8 F py Vector 37 Occ=2.000000D+00 E=-6.340555D-01 MO Center= -1.3D-01, 1.6D-01, -1.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339232 7 C s 275 -0.328269 10 C s 9 -0.129398 1 F pz 37 0.130008 2 C py 184 0.129873 7 C s 95 -0.118182 4 C py 39 -0.115598 2 C s 385 0.115546 14 F py 13 -0.104897 1 F pz 356 -0.098013 13 C py Vector 38 Occ=2.000000D+00 E=-6.309296D-01 MO Center= -3.9D-01, -1.9D-01, 7.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178763 4 C s 96 -0.153267 4 C pz 154 0.117915 6 F pz 153 0.115214 6 F py 413 0.114752 15 F px 123 -0.108962 5 F px 355 -0.104993 13 C px 415 0.102992 15 F pz 92 -0.101641 4 C pz 416 0.101099 15 F s Vector 39 Occ=2.000000D+00 E=-6.131742D-01 MO Center= -2.8D-01, 3.4D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221896 10 C s 67 0.126453 3 F pz 124 -0.110053 5 F py 183 0.110299 7 C pz 327 0.109822 12 F py 154 0.107294 6 F pz 38 -0.104271 2 C pz 362 -0.103179 13 C s 68 -0.101053 3 F s 66 -0.098081 3 F py Vector 40 Occ=2.000000D+00 E=-6.088175D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225997 11 F px 301 0.166268 11 F px 293 0.155844 11 F px 268 -0.154849 10 C px 327 -0.135890 12 F py 101 -0.132564 4 C s 300 0.125433 11 F s 275 0.115224 10 C s 43 0.109797 2 C s 264 -0.102559 10 C px Vector 41 Occ=2.000000D+00 E=-6.013485D-01 MO Center= -6.8D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.230516 4 C s 211 0.183774 8 F py 241 -0.184162 9 F pz 188 -0.145573 7 C s 9 0.137092 1 F pz 245 -0.135084 9 F pz 275 -0.133821 10 C s 182 -0.131220 7 C py 215 0.131338 8 F py 207 0.126534 8 F py Vector 42 Occ=2.000000D+00 E=-5.893580D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193113 2 C px 67 0.169367 3 F pz 7 0.153204 1 F px 43 -0.149637 2 C s 71 0.134760 3 F pz 32 0.130541 2 C px 11 0.129611 1 F px 39 -0.128687 2 C s 211 0.124562 8 F py 188 -0.119666 7 C s Vector 43 Occ=2.000000D+00 E=-5.871979D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198418 7 C s 9 -0.176621 1 F pz 38 0.164201 2 C pz 65 0.141771 3 F px 154 0.142226 6 F pz 275 -0.140493 10 C s 8 -0.131827 1 F py 13 -0.132305 1 F pz 96 -0.127641 4 C pz 5 -0.121468 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288393D-01 MO Center= 1.2D+00, -9.1D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340768 10 C s 188 -0.258764 7 C s 101 0.201291 4 C s 326 0.194916 12 F px 362 -0.180557 13 C s 330 0.171441 12 F px 415 -0.162700 15 F pz 298 0.160158 11 F py 302 0.137914 11 F py 322 0.136712 12 F px Vector 45 Occ=2.000000D+00 E=-5.221305D-01 MO Center= 7.8D-03, -4.1D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.203581 4 C s 444 0.170761 16 F pz 299 0.160858 11 F pz 152 -0.154676 6 F px 448 0.154299 16 F pz 43 -0.153341 2 C s 239 -0.142627 9 F px 123 -0.140406 5 F px 303 0.139971 11 F pz 127 -0.128872 5 F px Vector 46 Occ=2.000000D+00 E=-5.152789D-01 MO Center= 9.0D-02, -3.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.497335 7 C s 101 -0.326122 4 C s 275 -0.219272 10 C s 384 -0.194788 14 F px 444 0.167757 16 F pz 388 -0.163498 14 F px 328 0.146656 12 F pz 278 0.140904 10 C pz 448 0.141347 16 F pz 380 -0.135697 14 F px Vector 47 Occ=2.000000D+00 E=-5.148521D-01 MO Center= 7.0D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221223 14 F pz 275 -0.197171 10 C s 443 -0.186869 16 F py 390 0.183884 14 F pz 414 -0.184590 15 F py 418 -0.155960 15 F py 447 -0.155866 16 F py 382 0.154042 14 F pz 188 0.137668 7 C s 444 -0.134991 16 F pz Vector 48 Occ=2.000000D+00 E=-5.066547D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191923 14 F px 153 0.170040 6 F py 388 0.164588 14 F px 157 0.147303 6 F py 8 0.138318 1 F py 380 0.134104 14 F px 12 0.121941 1 F py 149 0.118324 6 F py 124 0.113400 5 F py 212 0.110765 8 F pz Vector 49 Occ=2.000000D+00 E=-5.015153D-01 MO Center= -4.5D-02, 3.0D-01, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412646 4 C s 188 -0.401959 7 C s 328 0.237396 12 F pz 189 0.210562 7 C px 332 0.210033 12 F pz 102 0.179303 4 C px 324 0.166095 12 F pz 124 -0.157949 5 F py 123 0.135194 5 F px 8 -0.133810 1 F py Vector 50 Occ=2.000000D+00 E=-4.928256D-01 MO Center= 1.2D-01, 7.5D-02, 8.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.264456 7 C s 101 -0.193285 4 C s 66 -0.160570 3 F py 210 0.154924 8 F px 328 -0.145032 12 F pz 70 -0.141055 3 F py 214 0.130485 8 F px 332 -0.128185 12 F pz 443 -0.113138 16 F py 62 -0.112068 3 F py Vector 51 Occ=2.000000D+00 E=-4.875763D-01 MO Center= -8.5D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.491004 10 C s 188 -0.402564 7 C s 101 0.331723 4 C s 362 -0.253740 13 C s 123 -0.198396 5 F px 152 0.193768 6 F px 153 -0.178549 6 F py 127 -0.175395 5 F px 156 0.163566 6 F px 157 -0.155376 6 F py Vector 52 Occ=2.000000D+00 E=-4.845431D-01 MO Center= 6.1D-01, -1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.558033 4 C s 43 -0.308505 2 C s 299 -0.227341 11 F pz 239 -0.217290 9 F px 275 -0.202652 10 C s 303 -0.199066 11 F pz 243 -0.189106 9 F px 295 -0.158806 11 F pz 235 -0.152005 9 F px 444 -0.145257 16 F pz Vector 53 Occ=2.000000D+00 E=-4.803096D-01 MO Center= 1.8D-01, -5.0D-02, 6.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375631 10 C s 188 -0.298721 7 C s 386 -0.162064 14 F pz 413 -0.158248 15 F px 390 -0.149665 14 F pz 212 0.141159 8 F pz 414 -0.141765 15 F py 43 -0.129759 2 C s 216 0.129997 8 F pz 65 -0.127860 3 F px Vector 54 Occ=2.000000D+00 E=-4.740879D-01 MO Center= 4.3D-01, -3.0D-01, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.243904 10 C s 210 0.210695 8 F px 214 0.180133 8 F px 188 -0.177703 7 C s 362 -0.149623 13 C s 443 0.150371 16 F py 206 0.146993 8 F px 447 0.130608 16 F py 239 -0.128180 9 F px 386 0.126648 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715206D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188519 1 F px 275 0.182859 10 C s 11 0.164046 1 F px 413 0.163402 15 F px 65 -0.150630 3 F px 417 0.138848 15 F px 69 -0.134159 3 F px 3 0.131621 1 F px 299 -0.123874 11 F pz 444 0.121834 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657102D-01 MO Center= -3.6D-02, -3.0D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.365641 7 C s 152 -0.154654 6 F px 210 0.148465 8 F px 156 -0.136437 6 F px 153 -0.134789 6 F py 241 -0.134025 9 F pz 214 0.128076 8 F px 101 -0.127101 4 C s 326 0.126174 12 F px 157 -0.120890 6 F py Vector 57 Occ=2.000000D+00 E=-4.638729D-01 MO Center= 5.2D-01, -2.1D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.227779 11 F py 302 0.202622 11 F py 275 -0.189248 10 C s 188 0.178299 7 C s 414 -0.166043 15 F py 294 0.158949 11 F py 152 0.149902 6 F px 418 -0.146438 15 F py 156 0.135307 6 F px 125 -0.133903 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578430D-01 MO Center= 5.7D-01, -2.7D-01, -6.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.195457 9 F py 101 0.189205 4 C s 326 0.187753 12 F px 244 -0.173161 9 F py 330 0.170942 12 F px 298 -0.153771 11 F py 210 -0.136933 8 F px 236 -0.136406 9 F py 302 -0.135385 11 F py 322 0.131567 12 F px Vector 59 Occ=2.000000D+00 E=-4.575746D-01 MO Center= 1.2D-01, 1.5D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481633 10 C s 188 -0.197009 7 C s 212 -0.197675 8 F pz 362 -0.186919 13 C s 240 0.175940 9 F py 216 -0.174710 8 F pz 326 0.171247 12 F px 244 0.155019 9 F py 101 0.151811 4 C s 330 0.151791 12 F px Vector 60 Occ=2.000000D+00 E=-4.530892D-01 MO Center= 2.7D-01, -3.1D-02, 6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.234966 7 C s 101 0.222180 4 C s 384 0.187363 14 F px 414 0.170709 15 F py 388 0.167483 14 F px 443 -0.156577 16 F py 418 0.152202 15 F py 447 -0.143620 16 F py 66 -0.138028 3 F py 380 0.130506 14 F px Vector 61 Occ=2.000000D+00 E=-4.502541D-01 MO Center= -4.6D-01, 1.6D-01, 9.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.258736 4 C s 188 -0.195839 7 C s 275 0.166189 10 C s 362 -0.157285 13 C s 414 0.140165 15 F py 444 -0.135224 16 F pz 418 0.126246 15 F py 65 0.123962 3 F px 212 0.124363 8 F pz 448 -0.121809 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468469D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.221912 3 F pz 8 0.204095 1 F py 71 -0.194973 3 F pz 9 -0.184535 1 F pz 12 0.182748 1 F py 13 -0.160251 1 F pz 63 -0.153744 3 F pz 4 0.143067 1 F py 66 -0.141829 3 F py 153 -0.133077 6 F py Vector 63 Occ=2.000000D+00 E=-4.302830D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196372 10 C s 7 0.157734 1 F px 239 -0.144328 9 F px 101 -0.142559 4 C s 11 0.138112 1 F px 123 0.138224 5 F px 243 -0.134766 9 F px 444 0.130199 16 F pz 127 0.121783 5 F px 65 0.116009 3 F px Vector 64 Occ=2.000000D+00 E=-3.980460D-01 MO Center= 2.9D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172613 10 C pz 328 -0.160201 12 F pz 299 -0.152884 11 F pz 332 -0.152304 12 F pz 303 -0.150027 11 F pz 188 -0.127598 7 C s 362 0.125147 13 C s 357 -0.119272 13 C pz 266 0.117605 10 C pz 65 -0.115040 3 F px Vector 65 Occ=2.000000D+00 E=-3.769658D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191007 4 C s 43 -0.164058 2 C s 181 -0.150677 7 C px 94 0.142853 4 C px 95 -0.139659 4 C py 65 0.120909 3 F px 99 -0.120135 4 C py 7 0.118616 1 F px 239 0.115807 9 F px 466 0.115047 17 H s Vector 66 Occ=0.000000D+00 E=-1.582296D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.476502 4 C s 43 -2.588608 2 C s 468 1.907081 17 H s 188 -1.791405 7 C s 275 -1.437977 10 C s 362 0.881966 13 C s 189 0.774613 7 C px 102 0.758349 4 C px 45 0.582737 2 C py 44 0.531592 2 C px Vector 67 Occ=0.000000D+00 E=-1.265764D-02 MO Center= -1.9D-01, -1.5D-01, -6.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.264542 2 C s 362 1.844866 13 C s 101 -1.500475 4 C s 188 -1.337451 7 C s 275 -0.990624 10 C s 103 -0.681545 4 C py 278 -0.600784 10 C pz 45 -0.539351 2 C py 184 0.507040 7 C s 365 -0.470353 13 C pz Vector 68 Occ=0.000000D+00 E=-4.468683D-03 MO Center= -2.5D+00, -1.4D-02, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.939659 17 H s 43 -2.460374 2 C s 188 -1.521246 7 C s 101 1.235638 4 C s 44 1.175340 2 C px 362 0.815206 13 C s 275 -0.573562 10 C s 39 -0.550354 2 C s 190 -0.550284 7 C py 467 0.523687 17 H s Vector 69 Occ=0.000000D+00 E= 1.177153D-02 MO Center= 4.8D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.371529 10 C s 362 -3.095200 13 C s 43 -2.417961 2 C s 188 -1.509542 7 C s 358 -1.493260 13 C s 276 -1.388900 10 C px 277 -0.857845 10 C py 420 0.775746 15 F s 189 -0.719256 7 C px 468 0.619992 17 H s Vector 70 Occ=0.000000D+00 E= 3.083219D-02 MO Center= -5.6D-01, -8.2D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.891141 4 C s 43 -4.450361 2 C s 103 1.841479 4 C py 102 1.370584 4 C px 45 1.329358 2 C py 44 -1.263630 2 C px 362 -1.182779 13 C s 191 1.099205 7 C pz 184 -0.676834 7 C s 97 -0.607542 4 C s Vector 71 Occ=0.000000D+00 E= 3.672232D-02 MO Center= -9.3D-01, 7.9D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.676199 4 C s 188 -5.003040 7 C s 43 -2.049343 2 C s 362 1.854337 13 C s 45 1.515949 2 C py 190 -1.275009 7 C py 103 1.229915 4 C py 39 1.159502 2 C s 358 1.042638 13 C s 72 -0.988993 3 F s Vector 72 Occ=0.000000D+00 E= 4.079369D-02 MO Center= 6.5D-01, -9.2D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.410369 13 C s 275 6.988351 10 C s 188 4.979534 7 C s 101 -3.896530 4 C s 365 3.135180 13 C pz 278 2.667880 10 C pz 358 1.636675 13 C s 190 1.588342 7 C py 277 -1.318528 10 C py 276 -1.294280 10 C px Vector 73 Occ=0.000000D+00 E= 5.052244D-02 MO Center= 1.2D-01, -1.8D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.759085 10 C s 188 -9.192878 7 C s 43 8.462375 2 C s 101 -4.579543 4 C s 103 -3.381601 4 C py 362 -3.352922 13 C s 191 -2.919683 7 C pz 276 -2.254422 10 C px 45 -1.968575 2 C py 364 -1.507290 13 C py Vector 74 Occ=0.000000D+00 E= 5.197121D-02 MO Center= 4.8D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.512402 10 C s 101 6.420241 4 C s 43 -5.569886 2 C s 362 3.525914 13 C s 103 2.033538 4 C py 276 1.601464 10 C px 277 1.607757 10 C py 363 1.481638 13 C px 468 1.432842 17 H s 191 1.232358 7 C pz Vector 75 Occ=0.000000D+00 E= 6.579726D-02 MO Center= 2.2D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.081837 10 C s 362 -3.865613 13 C s 101 -2.272062 4 C s 276 -2.107896 10 C px 188 1.809346 7 C s 189 -1.729827 7 C px 102 -1.710306 4 C px 45 1.160112 2 C py 271 -1.021216 10 C s 365 1.001596 13 C pz Vector 76 Occ=0.000000D+00 E= 6.880800D-02 MO Center= 8.9D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.776620 7 C s 101 -17.604926 4 C s 275 -13.981132 10 C s 43 7.363335 2 C s 102 -4.072416 4 C px 362 3.858443 13 C s 276 3.648159 10 C px 190 3.383820 7 C py 103 -3.001943 4 C py 191 2.859393 7 C pz Vector 77 Occ=0.000000D+00 E= 7.285700D-02 MO Center= -4.6D-01, -4.3D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.891934 4 C s 188 -8.365401 7 C s 275 7.500492 10 C s 43 -4.788014 2 C s 362 -4.729312 13 C s 104 3.004080 4 C pz 191 -2.688833 7 C pz 103 2.081447 4 C py 102 1.764384 4 C px 365 1.665506 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612005D-02 MO Center= -4.1D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.805559 4 C s 43 -14.259584 2 C s 188 -8.436951 7 C s 103 4.061751 4 C py 45 3.258731 2 C py 275 2.980225 10 C s 468 2.953730 17 H s 190 -1.987783 7 C py 364 -1.688324 13 C py 276 -1.629254 10 C px Vector 79 Occ=0.000000D+00 E= 8.997225D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.981378 2 C s 275 -1.814832 10 C s 104 1.777449 4 C pz 276 1.741089 10 C px 363 -1.601481 13 C px 190 -1.432596 7 C py 102 1.374806 4 C px 364 1.289181 13 C py 46 -1.209801 2 C pz 191 1.085340 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610126D-02 MO Center= 1.1D-01, -6.0D-02, 7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.958099 2 C s 188 -4.194608 7 C s 362 3.086426 13 C s 277 -2.888206 10 C py 468 -2.855441 17 H s 275 2.376135 10 C s 101 -2.205405 4 C s 365 -1.921348 13 C pz 184 -1.885306 7 C s 45 -1.690555 2 C py Vector 81 Occ=0.000000D+00 E= 9.889495D-02 MO Center= -3.5D-01, 1.0D-01, 9.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.975433 2 C s 275 -4.808440 10 C s 362 3.610653 13 C s 277 3.312806 10 C py 101 -3.247685 4 C s 191 2.804321 7 C pz 45 -2.569526 2 C py 102 2.506647 4 C px 104 -2.078125 4 C pz 189 2.017078 7 C px Vector 82 Occ=0.000000D+00 E= 1.032792D-01 MO Center= -6.5D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.565426 4 C s 275 -9.076760 10 C s 44 -4.765248 2 C px 102 4.551081 4 C px 468 -4.117541 17 H s 276 2.656916 10 C px 277 2.587627 10 C py 188 2.546315 7 C s 278 2.090557 10 C pz 190 1.389714 7 C py Vector 83 Occ=0.000000D+00 E= 1.060278D-01 MO Center= -9.5D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.817158 4 C s 188 -11.625348 7 C s 43 -10.195256 2 C s 275 -4.888350 10 C s 102 4.665405 4 C px 468 4.187406 17 H s 189 3.754908 7 C px 276 2.634169 10 C px 278 2.343594 10 C pz 362 2.215365 13 C s Vector 84 Occ=0.000000D+00 E= 1.102430D-01 MO Center= -6.5D-01, 1.7D-01, 9.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.258500 10 C s 362 -12.107332 13 C s 188 -6.579595 7 C s 468 -4.747481 17 H s 365 3.922959 13 C pz 104 -2.897876 4 C pz 101 2.770129 4 C s 44 -2.393262 2 C px 102 -2.364110 4 C px 271 2.061674 10 C s Vector 85 Occ=0.000000D+00 E= 1.161006D-01 MO Center= -8.2D-01, 2.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.478645 10 C s 188 -3.704150 7 C s 362 -2.763725 13 C s 103 -2.594847 4 C py 468 2.284561 17 H s 101 -2.006594 4 C s 278 -2.001187 10 C pz 365 1.630852 13 C pz 277 -1.604412 10 C py 276 -1.516090 10 C px Vector 86 Occ=0.000000D+00 E= 1.185591D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.872659 4 C s 43 -11.086129 2 C s 45 4.653441 2 C py 468 -3.901949 17 H s 103 3.542015 4 C py 102 -3.466915 4 C px 362 3.411214 13 C s 44 -3.276398 2 C px 46 -2.322208 2 C pz 276 -1.433621 10 C px Vector 87 Occ=0.000000D+00 E= 1.289325D-01 MO Center= 2.9D-01, 8.8D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.033029 10 C s 188 -22.822702 7 C s 362 -21.560807 13 C s 101 20.028908 4 C s 43 -12.726744 2 C s 191 -7.144008 7 C pz 278 6.654199 10 C pz 365 4.834221 13 C pz 190 -4.775246 7 C py 276 -4.776771 10 C px Vector 88 Occ=0.000000D+00 E= 1.414611D-01 MO Center= 4.3D-01, -1.1D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.718469 4 C s 188 -15.268844 7 C s 189 14.058630 7 C px 275 -8.831970 10 C s 102 6.360999 4 C px 43 -5.000635 2 C s 278 4.104631 10 C pz 276 -3.659547 10 C px 44 -3.189644 2 C px 190 3.131464 7 C py Vector 89 Occ=0.000000D+00 E= 1.498290D-01 MO Center= -5.8D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.319381 7 C s 275 -39.998608 10 C s 101 -14.517360 4 C s 278 10.995781 10 C pz 191 9.967556 7 C pz 102 -9.902761 4 C px 43 -9.212027 2 C s 276 8.467859 10 C px 190 6.146876 7 C py 104 -5.155805 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570957D-01 MO Center= 1.9D-01, -1.8D-02, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.889446 13 C s 43 -17.703930 2 C s 278 -12.299134 10 C pz 189 -11.108368 7 C px 102 -9.032660 4 C px 103 8.439390 4 C py 275 -6.362763 10 C s 365 -5.359686 13 C pz 190 -5.083585 7 C py 45 4.766791 2 C py Vector 91 Occ=0.000000D+00 E= 1.596527D-01 MO Center= 6.4D-01, -1.7D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.133124 4 C s 275 -35.164724 10 C s 188 -19.089609 7 C s 362 17.871330 13 C s 189 11.294826 7 C px 43 -8.263105 2 C s 277 7.609083 10 C py 102 7.260742 4 C px 191 6.269361 7 C pz 190 -6.121368 7 C py Vector 92 Occ=0.000000D+00 E= 1.652472D-01 MO Center= 4.0D-01, -1.8D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.260932 2 C s 275 -19.298441 10 C s 188 14.319724 7 C s 278 11.011165 10 C pz 189 9.535045 7 C px 362 -8.675399 13 C s 103 -7.922873 4 C py 191 6.769410 7 C pz 102 6.196564 4 C px 101 -5.667126 4 C s Vector 93 Occ=0.000000D+00 E= 1.716573D-01 MO Center= -4.5D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.772131 2 C s 188 -28.747711 7 C s 101 -20.019679 4 C s 362 14.915156 13 C s 103 -11.562463 4 C py 191 -6.549298 7 C pz 45 -6.330381 2 C py 189 4.430035 7 C px 365 -4.449614 13 C pz 102 3.957537 4 C px Vector 94 Occ=0.000000D+00 E= 1.817069D-01 MO Center= 1.0D-01, -1.4D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.451114 7 C s 101 -16.904550 4 C s 362 -12.839750 13 C s 43 7.649135 2 C s 278 6.438551 10 C pz 103 -3.731035 4 C py 190 3.316239 7 C py 365 3.188724 13 C pz 102 -1.699932 4 C px 191 1.659253 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857288D-01 MO Center= -3.0D-01, 2.6D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.065421 13 C s 43 -14.136501 2 C s 188 11.761631 7 C s 189 -9.939157 7 C px 101 -9.827405 4 C s 275 -9.860518 10 C s 102 -9.497717 4 C px 278 -9.444456 10 C pz 103 6.265631 4 C py 365 -5.693725 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878947D-01 MO Center= -1.5D-01, 2.7D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.587301 10 C s 188 -25.267338 7 C s 101 23.546522 4 C s 362 -23.157827 13 C s 43 -11.675970 2 C s 276 -7.415319 10 C px 365 5.725589 13 C pz 44 -4.533988 2 C px 191 -3.816635 7 C pz 103 3.088123 4 C py Vector 97 Occ=0.000000D+00 E= 1.998609D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.955985 4 C s 43 -30.508438 2 C s 188 -26.282542 7 C s 103 8.856035 4 C py 362 8.884203 13 C s 45 6.533746 2 C py 102 6.116167 4 C px 275 -5.570709 10 C s 278 -4.947221 10 C pz 189 3.722076 7 C px Vector 98 Occ=0.000000D+00 E= 2.090001D-01 MO Center= -8.3D-01, 1.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.684161 4 C s 43 -12.124182 2 C s 188 -9.540877 7 C s 189 4.795686 7 C px 102 4.621659 4 C px 468 4.390572 17 H s 39 -4.151994 2 C s 467 3.270952 17 H s 362 -2.960349 13 C s 184 -2.815698 7 C s Vector 99 Occ=0.000000D+00 E= 2.166192D-01 MO Center= 9.2D-01, -3.2D-01, 6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.743811 10 C s 188 -21.744886 7 C s 362 -19.499546 13 C s 43 11.255263 2 C s 276 -5.353190 10 C px 103 -5.160276 4 C py 365 4.203679 13 C pz 278 4.067601 10 C pz 277 -3.861920 10 C py 102 3.652185 4 C px Vector 100 Occ=0.000000D+00 E= 2.214380D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.234508 4 C s 188 -4.251304 7 C s 43 -3.293781 2 C s 271 -2.423932 10 C s 102 2.041919 4 C px 189 2.007225 7 C px 358 1.949799 13 C s 159 -1.664254 6 F s 44 -1.501888 2 C px 100 -1.414380 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308449D-01 MO Center= 3.8D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.723871 7 C s 101 -30.070238 4 C s 275 -20.856766 10 C s 43 14.648261 2 C s 191 5.043161 7 C pz 102 -4.164232 4 C px 278 4.028071 10 C pz 190 4.004001 7 C py 103 -3.560911 4 C py 45 -2.796333 2 C py Vector 102 Occ=0.000000D+00 E= 2.332772D-01 MO Center= -1.5D-01, 1.8D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.331925 4 C s 275 -10.950107 10 C s 43 -10.032542 2 C s 189 4.897273 7 C px 191 3.632878 7 C pz 358 3.176497 13 C s 362 2.971279 13 C s 102 2.737853 4 C px 271 -2.725365 10 C s 45 2.648987 2 C py Vector 103 Occ=0.000000D+00 E= 2.390252D-01 MO Center= -3.7D-01, -3.9D-02, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.771419 7 C s 275 9.730981 10 C s 101 -8.165727 4 C s 362 -7.968414 13 C s 97 -6.411647 4 C s 189 -5.302723 7 C px 39 5.088058 2 C s 43 -5.049490 2 C s 102 -3.306938 4 C px 358 -2.315888 13 C s Vector 104 Occ=0.000000D+00 E= 2.456509D-01 MO Center= 3.4D-01, -1.5D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.335565 10 C s 362 -13.545217 13 C s 358 8.206558 13 C s 188 7.550283 7 C s 101 -4.549688 4 C s 365 4.027535 13 C pz 276 -3.515853 10 C px 189 -3.112445 7 C px 278 3.054849 10 C pz 43 -3.028230 2 C s Vector 105 Occ=0.000000D+00 E= 2.500466D-01 MO Center= -1.3D-01, 6.1D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.816985 4 C s 275 -12.095650 10 C s 43 -11.439185 2 C s 189 5.846972 7 C px 188 -5.603996 7 C s 358 -3.958056 13 C s 277 3.620733 10 C py 102 3.588971 4 C px 103 3.544674 4 C py 191 3.460666 7 C pz Vector 106 Occ=0.000000D+00 E= 2.510006D-01 MO Center= 8.4D-03, 1.1D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.636154 4 C s 43 10.197497 2 C s 188 -8.945815 7 C s 275 8.528613 10 C s 358 -3.164596 13 C s 103 -2.689761 4 C py 97 2.635828 4 C s 278 -2.599427 10 C pz 45 -2.437313 2 C py 276 -2.103390 10 C px Vector 107 Occ=0.000000D+00 E= 2.635694D-01 MO Center= -8.1D-02, -5.5D-01, -5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.086750 4 C s 188 -9.901010 7 C s 43 -8.687137 2 C s 358 6.301010 13 C s 184 -4.886071 7 C s 275 -3.949099 10 C s 102 3.569606 4 C px 189 3.561007 7 C px 97 -3.289861 4 C s 246 2.312618 9 F s Vector 108 Occ=0.000000D+00 E= 2.710756D-01 MO Center= 5.1D-01, -4.6D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.546959 4 C s 188 -18.851829 7 C s 43 -15.159606 2 C s 275 12.555846 10 C s 362 -8.446951 13 C s 184 6.712859 7 C s 189 4.679175 7 C px 102 4.293983 4 C px 103 3.483579 4 C py 217 -3.303796 8 F s Vector 109 Occ=0.000000D+00 E= 2.743311D-01 MO Center= 6.0D-01, 6.3D-01, -6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.290568 7 C s 101 -14.994817 4 C s 275 -9.866535 10 C s 43 6.870317 2 C s 271 6.560597 10 C s 362 3.457671 13 C s 39 -2.789657 2 C s 276 2.737679 10 C px 304 -2.509173 11 F s 97 -2.431681 4 C s Vector 110 Occ=0.000000D+00 E= 2.797856D-01 MO Center= -5.5D-02, -3.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.658882 10 C s 362 -19.053297 13 C s 101 -12.199175 4 C s 365 5.516161 13 C pz 188 -5.343426 7 C s 191 -5.289063 7 C pz 189 -5.158873 7 C px 276 -5.044267 10 C px 277 -4.395323 10 C py 358 3.801090 13 C s Vector 111 Occ=0.000000D+00 E= 2.935047D-01 MO Center= 6.8D-03, 3.9D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.235272 4 C s 188 -18.467073 7 C s 275 -14.686034 10 C s 39 -8.430369 2 C s 189 8.330005 7 C px 102 6.589602 4 C px 468 4.885848 17 H s 271 -4.594614 10 C s 44 4.270910 2 C px 304 3.484700 11 F s Vector 112 Occ=0.000000D+00 E= 3.027834D-01 MO Center= -3.8D-01, -3.2D-01, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.869728 7 C s 275 -18.955682 10 C s 101 -12.442740 4 C s 191 6.556876 7 C pz 278 5.450482 10 C pz 102 -4.414731 4 C px 276 4.356664 10 C px 362 -4.321863 13 C s 190 4.228031 7 C py 97 4.112879 4 C s Vector 113 Occ=0.000000D+00 E= 3.086341D-01 MO Center= 3.8D-02, -3.5D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787933 7 C s 275 -15.959030 10 C s 101 14.670889 4 C s 43 -8.559560 2 C s 191 5.862259 7 C pz 97 5.543193 4 C s 184 -4.319259 7 C s 271 4.186423 10 C s 103 4.094506 4 C py 278 4.083263 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150347D-01 MO Center= 1.7D-01, -4.1D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.151020 7 C s 275 -6.293355 10 C s 101 -4.280529 4 C s 184 3.721878 7 C s 189 -3.155267 7 C px 191 3.139170 7 C pz 43 -2.698257 2 C s 190 2.671973 7 C py 246 -2.143779 9 F s 103 1.875894 4 C py Vector 115 Occ=0.000000D+00 E= 3.172532D-01 MO Center= 3.9D-01, 3.5D-01, -4.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.010999 10 C s 101 -4.625191 4 C s 276 -4.095766 10 C px 362 -3.371048 13 C s 358 3.221595 13 C s 39 -2.832177 2 C s 104 -2.236958 4 C pz 102 -2.222568 4 C px 72 1.884260 3 F s 184 1.880346 7 C s Vector 116 Occ=0.000000D+00 E= 3.212452D-01 MO Center= 7.3D-01, 3.0D-01, 8.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.266331 10 C s 101 -8.410795 4 C s 362 -4.445758 13 C s 276 -3.828019 10 C px 184 -3.300117 7 C s 189 -3.208433 7 C px 188 3.142682 7 C s 391 -2.610468 14 F s 277 -2.180363 10 C py 333 -2.145223 12 F s Vector 117 Occ=0.000000D+00 E= 3.275293D-01 MO Center= 5.5D-01, 2.3D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.465278 13 C s 44 -2.948591 2 C px 101 2.333925 4 C s 184 2.291451 7 C s 275 -2.299763 10 C s 468 -2.074650 17 H s 97 -2.025969 4 C s 39 1.990969 2 C s 190 1.690968 7 C py 363 -1.595580 13 C px Vector 118 Occ=0.000000D+00 E= 3.302958D-01 MO Center= 1.3D-01, -3.2D-01, 6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.277355 4 C s 188 4.793413 7 C s 43 -3.654657 2 C s 362 -3.653659 13 C s 275 -3.373958 10 C s 278 2.890214 10 C pz 102 2.378154 4 C px 39 -1.827721 2 C s 271 1.746270 10 C s 191 1.631349 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347450D-01 MO Center= 4.4D-01, 1.2D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.692766 4 C s 362 -9.038229 13 C s 278 6.636939 10 C pz 102 3.894756 4 C px 189 3.377386 7 C px 43 -3.169564 2 C s 97 3.129436 4 C s 271 -2.560173 10 C s 159 -2.338949 6 F s 190 2.257942 7 C py Vector 120 Occ=0.000000D+00 E= 3.403128D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.199344 13 C s 275 13.221011 10 C s 188 6.246819 7 C s 101 -5.243404 4 C s 102 -3.825495 4 C px 278 3.804749 10 C pz 277 -3.103872 10 C py 365 2.827621 13 C pz 304 -2.344712 11 F s 276 -2.148855 10 C px Vector 121 Occ=0.000000D+00 E= 3.515514D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.923317 2 C s 101 -10.134664 4 C s 275 -4.509599 10 C s 188 4.029236 7 C s 103 -3.400058 4 C py 102 3.379717 4 C px 39 2.574763 2 C s 45 -2.503221 2 C py 278 1.974787 10 C pz 362 -1.893426 13 C s Vector 122 Occ=0.000000D+00 E= 3.543941D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.426247 13 C s 97 3.233079 4 C s 14 2.697465 1 F s 44 -2.454842 2 C px 468 -2.355707 17 H s 104 -2.314023 4 C pz 43 -2.293973 2 C s 102 -2.268350 4 C px 278 -2.082953 10 C pz 358 1.742120 13 C s Vector 123 Occ=0.000000D+00 E= 3.560175D-01 MO Center= -2.4D-01, 8.1D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.309146 2 C s 101 -3.647058 4 C s 271 2.845683 10 C s 102 -1.990848 4 C px 449 1.940855 16 F s 72 -1.865781 3 F s 275 -1.854505 10 C s 44 1.820580 2 C px 217 1.690579 8 F s 190 1.608046 7 C py Vector 124 Occ=0.000000D+00 E= 3.612066D-01 MO Center= 8.1D-03, -3.9D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.502843 7 C pz 189 4.241897 7 C px 43 3.857995 2 C s 101 -3.271786 4 C s 104 -2.429164 4 C pz 130 2.196992 5 F s 333 -2.101033 12 F s 103 -2.012362 4 C py 276 -1.776448 10 C px 271 -1.723299 10 C s Vector 125 Occ=0.000000D+00 E= 3.671790D-01 MO Center= -5.5D-03, -5.5D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.915578 10 C s 101 7.199936 4 C s 188 -6.348871 7 C s 43 -4.504440 2 C s 278 3.818022 10 C pz 102 -3.719526 4 C px 190 -3.698968 7 C py 362 -3.626225 13 C s 103 3.133490 4 C py 39 2.565149 2 C s Vector 126 Occ=0.000000D+00 E= 3.721234D-01 MO Center= -6.3D-02, 8.4D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.347979 2 C s 101 -10.211145 4 C s 103 -4.780257 4 C py 277 -4.575384 10 C py 39 4.493904 2 C s 97 -4.466263 4 C s 278 -3.883913 10 C pz 275 3.453059 10 C s 364 3.007570 13 C py 189 -2.320021 7 C px Vector 127 Occ=0.000000D+00 E= 3.745850D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.470877 13 C s 43 -7.724207 2 C s 275 -4.866423 10 C s 468 4.142103 17 H s 97 -3.688107 4 C s 184 2.807453 7 C s 358 -2.632812 13 C s 365 -2.534078 13 C pz 190 2.432474 7 C py 217 -2.251257 8 F s Vector 128 Occ=0.000000D+00 E= 3.838145D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.075179 10 C s 362 -7.612749 13 C s 104 6.052009 4 C pz 276 -5.860905 10 C px 43 -5.247633 2 C s 188 -4.734304 7 C s 101 4.542572 4 C s 184 -4.335526 7 C s 191 -3.947215 7 C pz 271 2.763291 10 C s Vector 129 Occ=0.000000D+00 E= 3.881582D-01 MO Center= 5.4D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.341847 2 C s 189 6.325624 7 C px 362 -6.316804 13 C s 101 -5.691976 4 C s 278 4.793351 10 C pz 103 -4.628048 4 C py 39 3.947536 2 C s 104 -3.866806 4 C pz 190 2.881350 7 C py 276 -2.785738 10 C px Vector 130 Occ=0.000000D+00 E= 3.924720D-01 MO Center= -4.9D-01, 3.6D-01, 5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.684603 4 C s 43 -17.152991 2 C s 275 -7.647552 10 C s 189 3.928734 7 C px 271 3.931275 10 C s 358 -3.839063 13 C s 102 3.566406 4 C px 420 3.420691 15 F s 39 3.035940 2 C s 362 -2.839640 13 C s Vector 131 Occ=0.000000D+00 E= 4.047168D-01 MO Center= 1.2D-01, -3.3D-01, 2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.280243 7 C s 43 -17.988206 2 C s 362 -12.596240 13 C s 189 -7.230361 7 C px 103 6.767541 4 C py 102 -6.506199 4 C px 191 5.636159 7 C pz 101 -5.241593 4 C s 45 3.568389 2 C py 365 3.582180 13 C pz Vector 132 Occ=0.000000D+00 E= 4.075296D-01 MO Center= 8.1D-02, -1.6D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.253308 10 C s 188 -18.125343 7 C s 189 -11.718640 7 C px 278 -11.638567 10 C pz 190 -8.595588 7 C py 101 -6.238146 4 C s 103 5.889433 4 C py 191 -5.705727 7 C pz 43 -5.240732 2 C s 102 -3.236244 4 C px Vector 133 Occ=0.000000D+00 E= 4.143578D-01 MO Center= -2.1D-02, 2.1D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.635331 7 C s 275 -31.443883 10 C s 101 -20.438623 4 C s 43 16.664711 2 C s 362 12.309601 13 C s 191 7.416175 7 C pz 276 4.260352 10 C px 72 -3.716606 3 F s 45 -3.509276 2 C py 14 -3.245255 1 F s Vector 134 Occ=0.000000D+00 E= 4.176775D-01 MO Center= 1.3D-01, 1.3D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.000618 4 C s 188 -37.429800 7 C s 43 -17.821933 2 C s 362 12.243956 13 C s 275 -9.750382 10 C s 189 9.041392 7 C px 102 7.481746 4 C px 278 -6.617180 10 C pz 103 6.259958 4 C py 190 -5.283525 7 C py Vector 135 Occ=0.000000D+00 E= 4.228555D-01 MO Center= 3.3D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -27.303349 7 C s 101 25.344980 4 C s 43 -9.599808 2 C s 275 7.737188 10 C s 271 -6.401552 10 C s 190 -5.709868 7 C py 103 4.958757 4 C py 304 4.349586 11 F s 189 4.095244 7 C px 184 4.025060 7 C s Vector 136 Occ=0.000000D+00 E= 4.300091D-01 MO Center= 3.8D-01, -9.3D-02, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.110873 7 C s 101 -21.594875 4 C s 275 -19.879067 10 C s 43 6.012349 2 C s 276 5.299649 10 C px 278 4.910596 10 C pz 358 -4.721859 13 C s 102 -4.419034 4 C px 449 4.179262 16 F s 97 3.715087 4 C s Vector 137 Occ=0.000000D+00 E= 4.416710D-01 MO Center= 3.3D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.320294 10 C s 188 51.698604 7 C s 362 32.190121 13 C s 43 -16.915581 2 C s 101 -11.792522 4 C s 102 -11.095074 4 C px 276 9.253323 10 C px 103 8.685314 4 C py 189 -8.347716 7 C px 365 -7.164089 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424791D-01 MO Center= -4.3D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.668027 4 C s 188 -20.475575 7 C s 362 -10.519233 13 C s 189 8.162203 7 C px 102 7.291694 4 C px 184 6.112195 7 C s 97 -5.947760 4 C s 278 4.716459 10 C pz 43 -3.383475 2 C s 358 -3.220653 13 C s Vector 139 Occ=0.000000D+00 E= 4.521317D-01 MO Center= 2.4D-01, 7.7D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.966560 10 C s 188 -27.566863 7 C s 362 -22.696633 13 C s 43 12.017046 2 C s 101 -10.574103 4 C s 191 -7.524749 7 C pz 276 -5.935583 10 C px 365 5.105384 13 C pz 277 -4.958577 10 C py 103 -4.153333 4 C py Vector 140 Occ=0.000000D+00 E= 4.617961D-01 MO Center= 3.8D-01, -1.3D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.046850 10 C s 188 -42.096392 7 C s 43 -17.911983 2 C s 101 13.623322 4 C s 191 -12.504819 7 C pz 189 -9.586177 7 C px 278 -8.894657 10 C pz 276 -8.830271 10 C px 362 -7.244328 13 C s 277 -6.113581 10 C py Vector 141 Occ=0.000000D+00 E= 4.669595D-01 MO Center= 5.6D-02, 1.3D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.225159 10 C s 101 18.324581 4 C s 362 -16.147151 13 C s 184 -9.770114 7 C s 188 -8.598686 7 C s 43 -5.838982 2 C s 358 4.621840 13 C s 102 4.530053 4 C px 72 -4.241549 3 F s 39 4.032919 2 C s Vector 142 Occ=0.000000D+00 E= 4.788511D-01 MO Center= -1.7D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.684651 7 C s 101 19.237203 4 C s 275 -12.116515 10 C s 97 10.064595 4 C s 184 -9.276386 7 C s 102 6.310915 4 C px 246 6.245644 9 F s 362 5.936955 13 C s 189 5.835448 7 C px 159 -4.920123 6 F s Vector 143 Occ=0.000000D+00 E= 4.910504D-01 MO Center= 6.1D-01, -2.0D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.137118 7 C s 362 -27.238683 13 C s 275 24.293217 10 C s 101 -24.016954 4 C s 278 10.144610 10 C pz 184 7.972541 7 C s 97 -7.836658 4 C s 43 7.345167 2 C s 190 6.326390 7 C py 217 -6.219604 8 F s Vector 144 Occ=0.000000D+00 E= 5.001370D-01 MO Center= -4.3D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.308870 4 C s 43 -36.329671 2 C s 362 -13.891796 13 C s 275 12.107963 10 C s 103 10.343799 4 C py 184 -10.322289 7 C s 39 -9.144804 2 C s 45 7.218231 2 C py 188 -5.605081 7 C s 130 -5.264705 5 F s Vector 145 Occ=0.000000D+00 E= 5.065466D-01 MO Center= -3.4D-01, 2.7D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.493530 10 C s 101 23.914469 4 C s 188 -23.156780 7 C s 362 -13.791458 13 C s 43 -10.831667 2 C s 97 9.744518 4 C s 333 -6.831250 12 F s 130 -6.160626 5 F s 276 -5.891697 10 C px 277 -4.412639 10 C py Vector 146 Occ=0.000000D+00 E= 5.229818D-01 MO Center= 3.6D-01, -4.3D-02, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.574731 7 C s 362 -19.472201 13 C s 271 -15.036409 10 C s 101 -13.930713 4 C s 275 8.105889 10 C s 217 -6.644150 8 F s 278 6.539221 10 C pz 189 -6.311832 7 C px 190 5.760699 7 C py 102 -5.567029 4 C px Vector 147 Occ=0.000000D+00 E= 5.256534D-01 MO Center= 9.6D-02, -1.2D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.611794 4 C s 271 16.643358 10 C s 188 -10.355903 7 C s 43 -10.020075 2 C s 184 -9.769544 7 C s 39 -6.762413 2 C s 275 -6.467546 10 C s 103 5.055205 4 C py 358 -4.902954 13 C s 333 -4.567740 12 F s Vector 148 Occ=0.000000D+00 E= 5.510070D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.281500 4 C s 43 -32.124348 2 C s 275 -16.359097 10 C s 358 12.719448 13 C s 39 -10.011043 2 C s 103 8.758326 4 C py 188 -7.056754 7 C s 184 6.786276 7 C s 45 6.117117 2 C py 189 5.889942 7 C px Vector 149 Occ=0.000000D+00 E= 5.630647D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.347710 13 C s 184 10.765660 7 C s 101 8.271570 4 C s 97 7.250085 4 C s 274 6.226673 10 C pz 43 -5.423501 2 C s 271 4.123688 10 C s 39 -4.052036 2 C s 42 3.917441 2 C pz 14 -3.361890 1 F s Vector 150 Occ=0.000000D+00 E= 5.695990D-01 MO Center= -5.8D-01, 4.1D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.846505 10 C s 188 -11.486926 7 C s 362 -9.805570 13 C s 358 -8.756990 13 C s 184 -5.165333 7 C s 39 4.857572 2 C s 449 4.247149 16 F s 97 4.041491 4 C s 101 3.305762 4 C s 40 3.272899 2 C px Vector 151 Occ=0.000000D+00 E= 5.888779D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.870841 4 C s 43 -13.645789 2 C s 39 8.097684 2 C s 97 -6.427762 4 C s 358 -4.538295 13 C s 98 4.192113 4 C px 184 -4.197742 7 C s 188 -3.667475 7 C s 102 3.408470 4 C px 103 3.390060 4 C py Vector 152 Occ=0.000000D+00 E= 6.120708D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.220810 7 C s 184 -14.937074 7 C s 362 -10.199946 13 C s 39 -7.956174 2 C s 275 7.432928 10 C s 101 -7.137575 4 C s 98 5.851703 4 C px 43 -5.584436 2 C s 41 -5.106141 2 C py 72 4.376717 3 F s Vector 153 Occ=0.000000D+00 E= 6.277478D-01 MO Center= 1.2D-01, -3.3D-01, 6.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.026865 10 C s 275 17.010815 10 C s 184 -10.137877 7 C s 358 10.057072 13 C s 43 -7.520581 2 C s 97 -7.511843 4 C s 361 5.252561 13 C pz 39 -5.045559 2 C s 188 -4.753189 7 C s 273 -4.648652 10 C py Vector 154 Occ=0.000000D+00 E= 6.323181D-01 MO Center= -5.9D-01, 4.4D-01, 7.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.755299 4 C s 188 -14.681609 7 C s 184 -10.665975 7 C s 101 8.156231 4 C s 93 -5.205290 4 C s 275 5.136456 10 C s 271 4.987072 10 C s 391 4.134081 14 F s 14 -4.002872 1 F s 43 4.020070 2 C s Vector 155 Occ=0.000000D+00 E= 6.411502D-01 MO Center= 3.1D-01, -5.7D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.656545 13 C s 101 -8.285407 4 C s 39 7.897610 2 C s 275 7.462764 10 C s 97 6.757524 4 C s 354 -5.895504 13 C s 420 -5.205521 15 F s 43 4.688882 2 C s 99 -3.772240 4 C py 449 -3.558941 16 F s Vector 156 Occ=0.000000D+00 E= 6.501650D-01 MO Center= 4.5D-01, 7.0D-02, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.481244 13 C s 101 -10.823079 4 C s 97 10.345335 4 C s 184 -9.280166 7 C s 275 7.797109 10 C s 271 -7.310670 10 C s 274 -6.841543 10 C pz 188 5.913128 7 C s 185 -5.852121 7 C px 362 -5.236801 13 C s Vector 157 Occ=0.000000D+00 E= 6.559778D-01 MO Center= 4.6D-02, -3.3D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.388821 7 C s 188 6.847871 7 C s 275 5.233694 10 C s 189 -4.409742 7 C px 362 -4.052998 13 C s 130 -3.696169 5 F s 358 3.661274 13 C s 72 3.631130 3 F s 43 -3.461742 2 C s 246 -3.434346 9 F s Vector 158 Occ=0.000000D+00 E= 6.720672D-01 MO Center= 1.8D-01, -2.7D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.065342 7 C s 188 -12.972106 7 C s 275 12.084772 10 C s 101 11.753211 4 C s 271 -10.825270 10 C s 39 -9.834227 2 C s 358 9.386294 13 C s 43 -7.645776 2 C s 362 -5.837736 13 C s 246 -5.492343 9 F s Vector 159 Occ=0.000000D+00 E= 6.762641D-01 MO Center= -1.7D-01, 4.4D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.784045 10 C s 39 12.607501 2 C s 97 -9.208896 4 C s 101 -6.766366 4 C s 275 5.749248 10 C s 14 -5.702563 1 F s 184 4.943063 7 C s 159 4.505283 6 F s 267 -4.249473 10 C s 43 3.807416 2 C s Vector 160 Occ=0.000000D+00 E= 6.876435D-01 MO Center= -1.9D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.902024 2 C s 275 16.570448 10 C s 358 15.830259 13 C s 101 15.624199 4 C s 184 10.829880 7 C s 271 -9.531093 10 C s 97 -8.920261 4 C s 362 -8.831712 13 C s 43 -7.040454 2 C s 188 -6.616245 7 C s Vector 161 Occ=0.000000D+00 E= 6.978515D-01 MO Center= 2.6D-01, -2.9D-01, -4.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.816564 7 C s 97 21.558905 4 C s 271 20.653823 10 C s 184 -11.228322 7 C s 362 -10.124936 13 C s 304 -8.665734 11 F s 333 -7.989868 12 F s 358 -7.962903 13 C s 101 -7.443967 4 C s 159 -6.240106 6 F s Vector 162 Occ=0.000000D+00 E= 7.110249D-01 MO Center= -1.8D-01, 1.3D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.174579 4 C s 358 -18.096037 13 C s 275 -13.090966 10 C s 43 -10.517908 2 C s 271 8.440466 10 C s 97 6.398141 4 C s 159 -5.678266 6 F s 420 5.557004 15 F s 103 4.596724 4 C py 354 4.273442 13 C s Vector 163 Occ=0.000000D+00 E= 7.293653D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.489781 10 C s 275 15.282578 10 C s 97 14.916674 4 C s 362 -9.218981 13 C s 39 -7.702966 2 C s 188 -6.803235 7 C s 333 5.976456 12 F s 184 4.367186 7 C s 43 4.308042 2 C s 217 -4.108619 8 F s Vector 164 Occ=0.000000D+00 E= 7.534404D-01 MO Center= 3.9D-01, -1.3D-01, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.592730 7 C s 275 -20.027259 10 C s 101 -13.406916 4 C s 39 13.318996 2 C s 43 7.848610 2 C s 184 -7.683663 7 C s 271 -5.463545 10 C s 360 5.395975 13 C py 391 4.921425 14 F s 246 4.536859 9 F s Vector 165 Occ=0.000000D+00 E= 7.665854D-01 MO Center= -2.5D-01, -1.8D-01, -1.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.336547 7 C s 101 16.256628 4 C s 39 -16.005660 2 C s 188 -12.746560 7 C s 358 -12.466737 13 C s 275 11.957979 10 C s 43 -8.095890 2 C s 217 -5.488455 8 F s 180 -5.435051 7 C s 362 -4.842431 13 C s Vector 166 Occ=0.000000D+00 E= 7.859090D-01 MO Center= -9.6D-01, 5.9D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.884278 13 C s 275 -12.064700 10 C s 39 -11.911146 2 C s 188 11.383819 7 C s 271 -10.699683 10 C s 184 7.522336 7 C s 101 -7.197800 4 C s 97 6.770101 4 C s 362 6.195526 13 C s 14 6.135288 1 F s Vector 167 Occ=0.000000D+00 E= 7.992720D-01 MO Center= -2.6D-01, 2.0D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.031851 4 C s 271 -22.073749 10 C s 39 -20.423651 2 C s 358 17.501496 13 C s 275 7.791348 10 C s 93 -5.629034 4 C s 99 5.023971 4 C py 267 4.816985 10 C s 185 4.268518 7 C px 333 4.116328 12 F s Vector 168 Occ=0.000000D+00 E= 8.097662D-01 MO Center= 5.7D-01, 1.0D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.541408 2 C s 271 7.291079 10 C s 275 6.023393 10 C s 362 -4.995846 13 C s 184 -4.180037 7 C s 14 -4.146802 1 F s 186 -3.892191 7 C py 35 -3.850425 2 C s 101 3.335012 4 C s 449 2.916975 16 F s Vector 169 Occ=0.000000D+00 E= 8.261068D-01 MO Center= -9.0D-02, -4.8D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.005165 7 C s 271 -14.370435 10 C s 97 -10.725894 4 C s 101 -8.167839 4 C s 43 7.948169 2 C s 180 -5.611701 7 C s 187 5.369386 7 C pz 358 -5.067598 13 C s 449 4.932471 16 F s 359 4.713815 13 C px Vector 170 Occ=0.000000D+00 E= 8.876304D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.964869 4 C s 275 -6.433957 10 C s 188 -4.060269 7 C s 130 -3.861184 5 F s 185 -3.684906 7 C px 189 3.352127 7 C px 102 3.032672 4 C px 333 2.924326 12 F s 100 2.909099 4 C pz 273 -2.772537 10 C py Vector 171 Occ=0.000000D+00 E= 9.140649D-01 MO Center= -3.1D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.783847 10 C s 97 -11.064192 4 C s 186 -7.654640 7 C py 358 -6.419899 13 C s 100 -5.815667 4 C pz 39 5.626677 2 C s 246 4.934198 9 F s 273 4.709891 10 C py 130 4.407408 5 F s 217 -4.198609 8 F s Vector 172 Occ=0.000000D+00 E= 9.721809D-01 MO Center= -6.6D-01, 3.3D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.840440 2 C s 271 7.109084 10 C s 275 5.198248 10 C s 40 4.716889 2 C px 333 -3.629653 12 F s 101 3.593446 4 C s 98 -3.572321 4 C px 362 -3.558465 13 C s 273 3.071640 10 C py 35 -2.840552 2 C s Vector 173 Occ=0.000000D+00 E= 9.816486D-01 MO Center= -5.1D-01, 2.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.915319 7 C s 275 -6.883936 10 C s 358 -5.738378 13 C s 271 4.645545 10 C s 362 4.039765 13 C s 100 -3.093750 4 C pz 304 -3.102873 11 F s 187 2.746550 7 C pz 272 2.292318 10 C px 184 -2.228840 7 C s Vector 174 Occ=0.000000D+00 E= 9.976245D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.300461 10 C s 362 -4.584516 13 C s 101 4.301711 4 C s 100 3.775568 4 C pz 188 -3.681156 7 C s 159 3.630429 6 F s 186 -3.598021 7 C py 97 2.720231 4 C s 184 -2.278592 7 C s 420 2.261048 15 F s Vector 175 Occ=0.000000D+00 E= 1.027035D+00 MO Center= 5.9D-02, -7.7D-02, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.090199 2 C s 358 -8.159734 13 C s 97 -7.959057 4 C s 272 -5.374887 10 C px 271 5.220972 10 C s 275 4.310563 10 C s 362 -4.328234 13 C s 99 -3.775508 4 C py 359 3.111144 13 C px 449 2.820603 16 F s Vector 176 Occ=0.000000D+00 E= 1.028928D+00 MO Center= -3.4D-01, 2.3D-01, -2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.433484 7 C s 184 6.993873 7 C s 101 -6.697310 4 C s 362 -5.926678 13 C s 97 -4.641604 4 C s 185 -3.987796 7 C px 272 3.795862 10 C px 98 -3.236136 4 C px 189 -3.210271 7 C px 275 3.084206 10 C s Vector 177 Occ=0.000000D+00 E= 1.059643D+00 MO Center= 3.6D-02, -1.2D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.463107 2 C s 101 -6.704192 4 C s 185 -4.748615 7 C px 360 4.141383 13 C py 97 -3.923372 4 C s 186 -3.537175 7 C py 246 3.338937 9 F s 420 -3.349095 15 F s 274 -3.244830 10 C pz 98 -3.045542 4 C px Vector 178 Occ=0.000000D+00 E= 1.077800D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.648088 4 C s 188 -11.201246 7 C s 184 -6.672130 7 C s 97 4.868533 4 C s 100 4.515918 4 C pz 43 -4.109983 2 C s 39 -3.989723 2 C s 273 3.769490 10 C py 42 -3.378677 2 C pz 362 3.100841 13 C s Vector 179 Occ=0.000000D+00 E= 1.110267D+00 MO Center= -5.5D-01, 1.2D-01, -8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.916601 7 C s 271 -7.700653 10 C s 275 -6.358058 10 C s 188 4.889637 7 C s 358 4.527759 13 C s 359 -3.860569 13 C px 449 -3.730114 16 F s 272 3.639619 10 C px 101 -3.537993 4 C s 97 -3.415521 4 C s Vector 180 Occ=0.000000D+00 E= 1.135728D+00 MO Center= 1.7D-02, 6.4D-02, 5.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.979822 4 C s 275 -9.138526 10 C s 97 8.266934 4 C s 271 -6.747990 10 C s 43 -5.532801 2 C s 39 -5.305557 2 C s 186 -4.618662 7 C py 99 4.107458 4 C py 217 -3.432636 8 F s 41 3.326913 2 C py Vector 181 Occ=0.000000D+00 E= 1.147072D+00 MO Center= -5.0D-01, 1.3D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.983533 7 C pz 42 -3.173211 2 C pz 275 -3.026472 10 C s 360 -2.865740 13 C py 246 2.676783 9 F s 72 -2.638329 3 F s 43 2.564083 2 C s 362 2.330395 13 C s 39 2.289316 2 C s 449 2.294595 16 F s Vector 182 Occ=0.000000D+00 E= 1.178723D+00 MO Center= -7.2D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.814827 7 C s 271 -8.762201 10 C s 358 5.146053 13 C s 184 3.752052 7 C s 272 3.451541 10 C px 14 3.434323 1 F s 361 -3.308825 13 C pz 275 -2.907325 10 C s 101 -2.848969 4 C s 42 -2.528245 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190325D+00 MO Center= -4.9D-01, 3.0D-01, 1.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.718836 4 C s 271 9.430395 10 C s 188 -8.723577 7 C s 184 -6.783839 7 C s 358 -5.559058 13 C s 361 4.237798 13 C pz 43 -4.005412 2 C s 42 -3.894180 2 C pz 275 3.273538 10 C s 14 3.163187 1 F s Vector 184 Occ=0.000000D+00 E= 1.205262D+00 MO Center= -3.2D-01, 1.1D-01, -3.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.441215 7 C s 271 -5.993037 10 C s 188 4.701167 7 C s 97 -3.994594 4 C s 39 3.708023 2 C s 358 3.584830 13 C s 187 3.182267 7 C pz 41 -3.037569 2 C py 361 -2.067861 13 C pz 190 2.052077 7 C py Vector 185 Occ=0.000000D+00 E= 1.218639D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.660372 2 C py 271 -5.127962 10 C s 39 -4.503032 2 C s 98 -4.144501 4 C px 184 3.726607 7 C s 99 2.612010 4 C py 10 -2.445181 1 F s 186 2.322676 7 C py 359 2.264949 13 C px 101 -2.233107 4 C s Vector 186 Occ=0.000000D+00 E= 1.243580D+00 MO Center= -7.5D-02, -1.3D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.486231 13 C s 39 5.790629 2 C s 271 -5.813048 10 C s 361 -4.988342 13 C pz 274 -4.198052 10 C pz 184 4.046492 7 C s 43 3.813374 2 C s 99 -3.052186 4 C py 101 -2.651219 4 C s 372 -2.556668 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255702D+00 MO Center= 2.8D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.837696 13 C s 98 3.223833 4 C px 39 3.201497 2 C s 449 -2.778466 16 F s 101 -2.441959 4 C s 275 2.308756 10 C s 359 -2.131167 13 C px 180 -1.973983 7 C s 185 1.979806 7 C px 272 -1.921187 10 C px Vector 188 Occ=0.000000D+00 E= 1.259974D+00 MO Center= -2.2D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.606493 4 C s 188 4.058276 7 C s 184 -3.765297 7 C s 14 3.084855 1 F s 101 -3.010397 4 C s 39 -2.943066 2 C s 333 -2.937152 12 F s 273 2.811064 10 C py 391 2.464441 14 F s 42 -2.298139 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265420D+00 MO Center= 1.5D-01, 2.6D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.179660 7 C s 271 -13.020992 10 C s 97 -8.915370 4 C s 101 5.770171 4 C s 267 4.726864 10 C s 180 -3.960203 7 C s 288 3.614493 10 C dyy 43 -3.516740 2 C s 285 3.159887 10 C dxx 290 3.094408 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286549D+00 MO Center= -6.7D-02, -1.8D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.923588 7 C s 97 3.594964 4 C s 43 3.244289 2 C s 14 3.077329 1 F s 39 -2.799402 2 C s 304 -2.391810 11 F s 242 -2.329739 9 F s 180 2.110496 7 C s 188 -2.105987 7 C s 159 -1.973111 6 F s Vector 191 Occ=0.000000D+00 E= 1.294718D+00 MO Center= -3.7D-02, -6.4D-02, -4.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.023454 10 C s 101 3.971090 4 C s 97 -3.450475 4 C s 188 -3.087775 7 C s 362 -2.944490 13 C s 72 -2.918092 3 F s 159 -2.552225 6 F s 100 -2.276928 4 C pz 42 -2.127825 2 C pz 272 -2.088064 10 C px Vector 192 Occ=0.000000D+00 E= 1.299722D+00 MO Center= 6.9D-01, 9.5D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.204361 10 C s 43 -6.057604 2 C s 101 5.991632 4 C s 362 -5.548769 13 C s 420 3.219560 15 F s 188 -2.659148 7 C s 184 -2.643477 7 C s 97 -2.545049 4 C s 186 -2.450399 7 C py 217 -2.365539 8 F s Vector 193 Occ=0.000000D+00 E= 1.310635D+00 MO Center= 1.6D-01, -2.3D-01, -3.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.462446 10 C s 391 2.442611 14 F s 98 -2.221778 4 C px 72 2.209923 3 F s 101 2.208446 4 C s 185 -2.178562 7 C px 97 2.088641 4 C s 449 -1.983780 16 F s 242 1.776043 9 F s 199 -1.699011 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315581D+00 MO Center= 2.8D-01, -6.6D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.375743 10 C s 362 -8.369329 13 C s 43 -4.677051 2 C s 358 3.960216 13 C s 101 3.610267 4 C s 184 -3.468653 7 C s 246 -2.949704 9 F s 271 -2.554245 10 C s 203 2.389928 7 C dzz 365 2.309749 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321289D+00 MO Center= -2.9D-01, 4.8D-01, 1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.670934 10 C s 188 -4.626610 7 C s 358 -4.197260 13 C s 97 -4.054624 4 C s 43 3.481747 2 C s 329 -3.384029 12 F s 362 3.039977 13 C s 274 2.561659 10 C pz 184 2.484099 7 C s 101 -2.405527 4 C s Vector 196 Occ=0.000000D+00 E= 1.324109D+00 MO Center= -2.1D-01, -1.4D-01, -6.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.676743 4 C px 188 3.376166 7 C s 185 3.306343 7 C px 217 -3.075276 8 F s 184 -2.973059 7 C s 39 2.315995 2 C s 68 2.207172 3 F s 274 2.023729 10 C pz 420 -1.974523 15 F s 187 1.776327 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332671D+00 MO Center= 2.9D-01, 1.1D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.224624 2 C s 101 -8.912772 4 C s 39 -4.361860 2 C s 188 -3.871918 7 C s 184 3.662208 7 C s 159 2.737504 6 F s 275 2.639919 10 C s 103 -2.472150 4 C py 271 -2.380880 10 C s 97 -2.364790 4 C s Vector 198 Occ=0.000000D+00 E= 1.342010D+00 MO Center= 1.1D-01, -1.4D-02, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.306008 4 C s 184 9.757345 7 C s 97 -8.992308 4 C s 188 -6.068220 7 C s 358 -5.424712 13 C s 43 -4.354652 2 C s 93 2.709687 4 C s 98 -2.494676 4 C px 180 -2.388415 7 C s 116 2.286458 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343563D+00 MO Center= -1.2D-01, 8.1D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.707882 13 C s 97 7.040303 4 C s 188 -7.038797 7 C s 39 -6.077767 2 C s 101 5.925476 4 C s 271 -5.432852 10 C s 43 -4.828923 2 C s 449 -3.652544 16 F s 278 -3.572403 10 C pz 275 -3.267739 10 C s Vector 200 Occ=0.000000D+00 E= 1.350039D+00 MO Center= -6.0D-01, -3.8D-02, -4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.163810 10 C s 275 -6.379569 10 C s 101 5.795490 4 C s 97 -3.106599 4 C s 43 -2.798563 2 C s 267 -2.246021 10 C s 242 2.187251 9 F s 184 -2.150079 7 C s 362 2.080315 13 C s 416 1.962354 15 F s Vector 201 Occ=0.000000D+00 E= 1.355692D+00 MO Center= 1.6D-01, 6.4D-02, 3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.750717 7 C s 184 -7.663510 7 C s 275 -6.275227 10 C s 271 5.406370 10 C s 362 -3.624850 13 C s 97 3.454836 4 C s 274 -3.303445 10 C pz 278 2.931692 10 C pz 43 -2.836297 2 C s 187 -2.680258 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359473D+00 MO Center= -1.8D-01, -4.6D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.491980 7 C s 362 -5.945867 13 C s 101 -5.362104 4 C s 43 4.155374 2 C s 39 3.971758 2 C s 213 3.426689 8 F s 217 -3.321510 8 F s 271 2.700007 10 C s 191 2.603965 7 C pz 391 2.315341 14 F s Vector 203 Occ=0.000000D+00 E= 1.365533D+00 MO Center= 1.2D-01, 9.1D-02, 2.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.012278 2 C s 101 -10.325464 4 C s 362 -9.126372 13 C s 275 8.751384 10 C s 103 -4.587543 4 C py 278 3.235300 10 C pz 188 -2.933438 7 C s 45 -2.834976 2 C py 387 -2.749921 14 F s 391 2.628952 14 F s Vector 204 Occ=0.000000D+00 E= 1.372541D+00 MO Center= -1.0D-02, 1.1D-01, -2.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.875049 4 C s 188 -9.802633 7 C s 275 9.782495 10 C s 362 -7.557465 13 C s 43 -6.526600 2 C s 97 -4.614606 4 C s 184 3.776932 7 C s 271 -3.397300 10 C s 189 2.977182 7 C px 39 -2.934816 2 C s Vector 205 Occ=0.000000D+00 E= 1.379307D+00 MO Center= 3.9D-01, 2.1D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.212606 10 C s 101 -8.796156 4 C s 188 -6.213193 7 C s 189 -4.711516 7 C px 271 -3.778560 10 C s 191 -3.559734 7 C pz 97 3.157494 4 C s 276 -3.019827 10 C px 278 -2.980027 10 C pz 102 -2.472310 4 C px Vector 206 Occ=0.000000D+00 E= 1.384529D+00 MO Center= 4.6D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.470612 10 C s 188 -6.593929 7 C s 362 -5.638161 13 C s 43 5.021085 2 C s 358 -3.501934 13 C s 300 3.329325 11 F s 387 2.298083 14 F s 272 -2.158124 10 C px 97 -2.138916 4 C s 42 1.955868 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387175D+00 MO Center= -1.5D-02, 2.8D-01, 7.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.895018 4 C s 362 -4.542216 13 C s 188 -4.479335 7 C s 184 3.996611 7 C s 358 3.442676 13 C s 97 2.638576 4 C s 43 -2.452273 2 C s 189 2.436674 7 C px 126 2.276253 5 F s 242 -2.164184 9 F s Vector 208 Occ=0.000000D+00 E= 1.392012D+00 MO Center= -1.9D-03, 4.0D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.458458 7 C s 275 -15.613562 10 C s 101 -8.934345 4 C s 362 6.744518 13 C s 39 -5.327384 2 C s 97 4.379636 4 C s 102 -3.892583 4 C px 300 -3.282763 11 F s 43 -3.246756 2 C s 14 2.278356 1 F s Vector 209 Occ=0.000000D+00 E= 1.396060D+00 MO Center= -7.0D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.701554 7 C s 101 -11.009895 4 C s 184 7.305494 7 C s 358 -7.005832 13 C s 275 -4.101257 10 C s 274 3.505615 10 C pz 102 -3.094731 4 C px 278 2.683126 10 C pz 445 2.693801 16 F s 189 -2.173313 7 C px Vector 210 Occ=0.000000D+00 E= 1.409153D+00 MO Center= 1.6D-01, 1.3D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.732622 4 C s 275 -17.275197 10 C s 362 6.677714 13 C s 189 5.981421 7 C px 271 5.073428 10 C s 358 -5.039539 13 C s 184 -4.726634 7 C s 43 -4.504132 2 C s 191 3.869232 7 C pz 277 3.829320 10 C py Vector 211 Occ=0.000000D+00 E= 1.413355D+00 MO Center= -4.8D-01, 9.4D-01, -3.3D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.604409 2 C s 362 -4.783217 13 C s 275 4.740845 10 C s 43 -4.709887 2 C s 188 3.657506 7 C s 416 -3.144654 15 F s 10 -3.048778 1 F s 14 3.040941 1 F s 97 -3.008746 4 C s 99 -2.440112 4 C py Vector 212 Occ=0.000000D+00 E= 1.419763D+00 MO Center= 7.9D-01, -2.2D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.211699 7 C s 275 -17.540834 10 C s 362 4.848603 13 C s 101 -3.863674 4 C s 191 3.490662 7 C pz 278 2.646082 10 C pz 277 2.416600 10 C py 276 2.403982 10 C px 271 -2.173784 10 C s 213 1.648934 8 F s Vector 213 Occ=0.000000D+00 E= 1.426390D+00 MO Center= -2.2D-02, -4.4D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.227287 10 C s 362 -8.866045 13 C s 188 -5.165943 7 C s 271 -4.762812 10 C s 43 4.707723 2 C s 358 4.360187 13 C s 278 4.305789 10 C pz 97 3.837624 4 C s 213 -2.924655 8 F s 103 -2.777289 4 C py Vector 214 Occ=0.000000D+00 E= 1.430610D+00 MO Center= -3.8D-01, 6.6D-02, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.907971 7 C s 275 -20.734646 10 C s 101 -20.575200 4 C s 102 -4.756614 4 C px 278 4.461836 10 C pz 190 4.294485 7 C py 191 4.239113 7 C pz 43 4.147946 2 C s 246 -4.038886 9 F s 276 3.171328 10 C px Vector 215 Occ=0.000000D+00 E= 1.437185D+00 MO Center= 3.3D-01, -2.5D-01, 2.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.111677 7 C s 101 -13.633069 4 C s 358 -5.804404 13 C s 97 5.566800 4 C s 43 5.041185 2 C s 271 -3.713660 10 C s 362 -3.685170 13 C s 361 -3.015816 13 C pz 275 -2.705960 10 C s 416 2.382717 15 F s Vector 216 Occ=0.000000D+00 E= 1.443083D+00 MO Center= -5.8D-01, 2.0D-01, 1.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.146504 7 C s 43 -9.157998 2 C s 184 -5.831551 7 C s 39 -4.557943 2 C s 103 3.980485 4 C py 189 -3.418519 7 C px 360 -3.177859 13 C py 99 -3.099968 4 C py 102 -2.665116 4 C px 41 -2.639030 2 C py Vector 217 Occ=0.000000D+00 E= 1.459117D+00 MO Center= -1.3D-01, 1.5D-01, 7.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.088935 2 C s 101 -5.700797 4 C s 188 4.316849 7 C s 271 4.060946 10 C s 72 -2.958039 3 F s 362 2.810118 13 C s 387 2.741423 14 F s 333 -2.602376 12 F s 184 -2.463446 7 C s 304 -2.440223 11 F s Vector 218 Occ=0.000000D+00 E= 1.464784D+00 MO Center= 9.8D-02, 3.4D-01, -5.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.456614 13 C s 188 -8.242553 7 C s 275 -7.635465 10 C s 271 7.572003 10 C s 43 6.505838 2 C s 278 -3.956853 10 C pz 101 -2.959700 4 C s 365 -2.691441 13 C pz 449 -2.529040 16 F s 130 2.461002 5 F s Vector 219 Occ=0.000000D+00 E= 1.466674D+00 MO Center= 3.8D-02, 5.3D-02, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.793505 4 C s 188 -8.864105 7 C s 39 -5.930599 2 C s 97 4.818576 4 C s 189 3.813194 7 C px 126 3.144556 5 F s 43 -3.063468 2 C s 130 -2.971338 5 F s 102 2.698182 4 C px 274 -2.654139 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482539D+00 MO Center= -4.5D-01, 3.7D-01, -2.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.219054 10 C s 101 7.597988 4 C s 362 -6.872671 13 C s 184 -6.540252 7 C s 130 -4.276877 5 F s 358 3.764081 13 C s 333 -3.714288 12 F s 159 -3.329959 6 F s 43 -3.238179 2 C s 329 3.217433 12 F s Vector 221 Occ=0.000000D+00 E= 1.487868D+00 MO Center= 1.1D-01, -2.1D-01, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.948307 4 C s 358 5.334402 13 C s 362 -4.034114 13 C s 271 -3.929146 10 C s 188 3.425490 7 C s 246 -3.254873 9 F s 387 -3.002024 14 F s 274 -2.706399 10 C pz 184 -2.692130 7 C s 191 2.588809 7 C pz Vector 222 Occ=0.000000D+00 E= 1.497909D+00 MO Center= -3.8D-01, 1.7D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.072311 10 C s 43 -6.209801 2 C s 362 -5.710629 13 C s 101 -4.293925 4 C s 39 -4.002123 2 C s 97 -3.808088 4 C s 271 3.420338 10 C s 358 -3.430131 13 C s 188 3.219328 7 C s 68 -3.150747 3 F s Vector 223 Occ=0.000000D+00 E= 1.501417D+00 MO Center= -2.3D-02, 4.3D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.491128 10 C s 101 -13.663539 4 C s 362 -10.574981 13 C s 39 8.863208 2 C s 43 6.702654 2 C s 304 -4.987903 11 F s 185 4.786303 7 C px 276 -4.435036 10 C px 97 4.267113 4 C s 333 -3.992559 12 F s Vector 224 Occ=0.000000D+00 E= 1.509899D+00 MO Center= 3.4D-01, -2.4D-01, 5.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.138762 13 C s 188 8.258918 7 C s 275 -6.889356 10 C s 420 -4.089631 15 F s 391 -3.998661 14 F s 354 -3.602581 13 C s 359 3.565943 13 C px 184 3.321216 7 C s 39 3.300531 2 C s 445 3.098961 16 F s Vector 225 Occ=0.000000D+00 E= 1.516821D+00 MO Center= -6.7D-01, -2.0D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.007988 4 C s 43 -10.820674 2 C s 358 8.271930 13 C s 39 6.065729 2 C s 362 -4.688590 13 C s 130 -4.158743 5 F s 217 -4.049677 8 F s 72 -3.201574 3 F s 449 -3.141411 16 F s 102 3.080692 4 C px Vector 226 Occ=0.000000D+00 E= 1.540955D+00 MO Center= 1.5D-01, -1.5D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.853903 10 C s 101 -12.587820 4 C s 362 -6.755731 13 C s 271 6.177089 10 C s 358 4.991814 13 C s 97 -4.687795 4 C s 43 4.299666 2 C s 189 -4.036561 7 C px 391 -3.749252 14 F s 130 3.597435 5 F s Vector 227 Occ=0.000000D+00 E= 1.542454D+00 MO Center= -1.0D-01, 3.0D-01, -4.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.051564 4 C s 275 17.311929 10 C s 188 -14.723864 7 C s 43 -14.038322 2 C s 362 -9.566021 13 C s 97 -7.984926 4 C s 358 -6.578197 13 C s 184 6.384966 7 C s 333 -5.563101 12 F s 130 -4.855067 5 F s Vector 228 Occ=0.000000D+00 E= 1.545362D+00 MO Center= -3.4D-01, 8.9D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.443191 10 C s 188 -13.153908 7 C s 101 8.326375 4 C s 271 -8.289605 10 C s 358 7.842488 13 C s 39 -7.329979 2 C s 184 6.681768 7 C s 362 -5.941707 13 C s 97 4.154268 4 C s 43 -3.804395 2 C s Vector 229 Occ=0.000000D+00 E= 1.557216D+00 MO Center= 4.0D-01, -3.3D-02, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.769768 7 C s 362 -6.178811 13 C s 271 -4.861659 10 C s 275 4.808871 10 C s 184 -4.262614 7 C s 43 -3.692031 2 C s 97 -3.587935 4 C s 217 -2.554004 8 F s 290 2.428113 10 C dzz 40 2.205343 2 C px Vector 230 Occ=0.000000D+00 E= 1.581759D+00 MO Center= -5.7D-01, 2.6D-01, -4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.008575 2 C s 101 -15.467494 4 C s 43 12.027290 2 C s 246 4.387372 9 F s 97 4.200715 4 C s 358 -4.207223 13 C s 35 -4.173071 2 C s 275 3.582396 10 C s 58 -3.433087 2 C dzz 103 -3.128870 4 C py Vector 231 Occ=0.000000D+00 E= 1.583169D+00 MO Center= -3.1D-01, -2.2D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.871547 4 C s 358 -10.415210 13 C s 43 -6.788032 2 C s 271 -6.796352 10 C s 97 5.886509 4 C s 188 -4.439827 7 C s 275 -4.143430 10 C s 184 3.843490 7 C s 333 3.646019 12 F s 39 3.541483 2 C s Vector 232 Occ=0.000000D+00 E= 1.590848D+00 MO Center= 4.6D-01, -2.5D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.444421 7 C s 101 -11.975626 4 C s 362 -10.138714 13 C s 275 8.750311 10 C s 217 -6.278291 8 F s 184 6.190911 7 C s 333 -5.517943 12 F s 246 -5.219000 9 F s 39 4.781450 2 C s 271 4.649579 10 C s Vector 233 Occ=0.000000D+00 E= 1.609170D+00 MO Center= 5.4D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.927298 10 C s 97 -9.557792 4 C s 43 -5.464732 2 C s 358 4.872493 13 C s 184 -4.684865 7 C s 188 4.599815 7 C s 333 -3.852415 12 F s 275 -3.719617 10 C s 362 3.067563 13 C s 101 2.689046 4 C s Vector 234 Occ=0.000000D+00 E= 1.616500D+00 MO Center= -2.4D-01, 8.0D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.539178 4 C s 271 -13.551501 10 C s 275 -11.422796 10 C s 358 -10.685365 13 C s 101 9.518725 4 C s 43 -4.632342 2 C s 333 4.595716 12 F s 187 4.130987 7 C pz 93 -4.089682 4 C s 130 -3.968011 5 F s Vector 235 Occ=0.000000D+00 E= 1.623917D+00 MO Center= 1.1D-01, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.045330 7 C s 101 10.031952 4 C s 39 -8.027662 2 C s 180 -7.690196 7 C s 43 -7.330589 2 C s 198 -6.052720 7 C dxx 275 6.022347 10 C s 246 -5.950915 9 F s 358 -5.846248 13 C s 217 -5.413385 8 F s Vector 236 Occ=0.000000D+00 E= 1.646313D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.449821 13 C s 271 -12.025549 10 C s 97 11.266320 4 C s 101 8.276050 4 C s 43 -6.545863 2 C s 39 6.055692 2 C s 275 -5.796049 10 C s 354 -4.849546 13 C s 362 4.389849 13 C s 375 -3.970267 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664891D+00 MO Center= 4.3D-01, 2.9D-02, -5.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.843403 7 C s 188 12.267626 7 C s 101 -9.999480 4 C s 358 -6.790630 13 C s 97 -5.326144 4 C s 275 -5.170235 10 C s 43 4.995666 2 C s 180 -4.312268 7 C s 203 -3.694177 7 C dzz 217 -3.403882 8 F s Vector 238 Occ=0.000000D+00 E= 1.665816D+00 MO Center= -5.9D-03, -2.9D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.581838 7 C s 275 -10.458020 10 C s 358 -10.404913 13 C s 188 9.188273 7 C s 39 -7.259828 2 C s 97 -7.245265 4 C s 271 -6.535519 10 C s 362 5.005064 13 C s 180 -4.916607 7 C s 201 -4.429065 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694443D+00 MO Center= 2.9D-03, -1.6D-01, 9.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.976909 10 C s 97 20.072690 4 C s 358 -20.060805 13 C s 101 9.294422 4 C s 39 -9.111952 2 C s 275 7.170019 10 C s 267 -6.618072 10 C s 184 -5.744247 7 C s 159 -5.416210 6 F s 43 -5.208137 2 C s Vector 240 Occ=0.000000D+00 E= 1.710220D+00 MO Center= -1.5D-01, 3.2D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.626184 2 C s 97 -13.146493 4 C s 358 -10.548489 13 C s 43 5.981328 2 C s 35 -4.930985 2 C s 272 -4.906836 10 C px 40 4.749211 2 C px 184 -4.664719 7 C s 188 -4.598852 7 C s 186 -4.547106 7 C py Vector 241 Occ=0.000000D+00 E= 1.750294D+00 MO Center= -2.0D-01, 3.9D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.278880 4 C s 39 19.058409 2 C s 271 13.541547 10 C s 101 9.441272 4 C s 358 -8.229990 13 C s 275 -7.602523 10 C s 35 -6.051929 2 C s 93 5.023912 4 C s 53 -4.559277 2 C dxx 56 -3.700159 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771401D+00 MO Center= 9.3D-02, -3.0D-01, 2.8D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.458838 7 C s 271 -13.402535 10 C s 358 11.519827 13 C s 97 -10.639880 4 C s 188 -10.430738 7 C s 275 5.550752 10 C s 180 -5.504210 7 C s 198 -3.962947 7 C dxx 213 -3.893948 8 F s 203 -3.669091 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793045D+00 MO Center= -1.9D-01, 2.1D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.930371 10 C s 184 -4.314277 7 C s 242 3.226094 9 F s 304 -3.052736 11 F s 126 -3.034694 5 F s 100 2.797698 4 C pz 213 -2.719044 8 F s 387 -2.704539 14 F s 267 -2.652397 10 C s 186 -2.433532 7 C py Vector 244 Occ=0.000000D+00 E= 1.829407D+00 MO Center= -2.2D-01, 3.9D-01, 6.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.685723 2 C s 271 6.538153 10 C s 97 5.530718 4 C s 184 4.675108 7 C s 242 -3.333710 9 F s 445 -3.101054 16 F s 187 -2.791909 7 C pz 329 -2.545152 12 F s 10 -2.527615 1 F s 68 -2.395686 3 F s Vector 245 Occ=0.000000D+00 E= 1.958214D+00 MO Center= 1.1D-02, -1.5D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.799729 7 C s 275 -4.766615 10 C s 97 -3.753799 4 C s 39 2.873792 2 C s 101 -2.693932 4 C s 358 -2.260848 13 C s 449 1.394735 16 F s 276 1.058406 10 C px 271 1.024590 10 C s 191 0.971463 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975522D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.562936 4 C s 39 -4.197234 2 C s 184 -3.106908 7 C s 275 2.222477 10 C s 362 -1.983432 13 C s 188 1.906387 7 C s 271 1.774196 10 C s 43 -1.308335 2 C s 185 1.284174 7 C px 93 -1.154397 4 C s Vector 247 Occ=0.000000D+00 E= 1.991541D+00 MO Center= 2.8D-01, -2.4D-04, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.974272 2 C s 97 -3.263411 4 C s 188 -1.929541 7 C s 43 1.917062 2 C s 358 1.710358 13 C s 189 1.406192 7 C px 40 1.390017 2 C px 35 -1.218303 2 C s 246 1.180734 9 F s 14 -1.012017 1 F s Vector 248 Occ=0.000000D+00 E= 2.001836D+00 MO Center= 8.8D-03, 3.4D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.428275 2 C s 188 -3.113637 7 C s 184 -2.224067 7 C s 97 -1.880190 4 C s 271 1.861772 10 C s 358 -1.792662 13 C s 14 -1.616618 1 F s 100 1.520188 4 C pz 101 1.442850 4 C s 273 -1.439375 10 C py Vector 249 Occ=0.000000D+00 E= 2.009913D+00 MO Center= 2.8D-02, -7.6D-02, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.031832 10 C s 101 3.719475 4 C s 188 -3.737743 7 C s 97 -2.289950 4 C s 43 -1.862595 2 C s 39 1.399966 2 C s 126 1.323058 5 F s 362 -1.132606 13 C s 445 1.113133 16 F s 100 -1.056017 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028596D+00 MO Center= -4.4D-01, -8.2D-02, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.774141 4 C s 39 4.428313 2 C s 187 2.310549 7 C pz 188 2.043915 7 C s 272 1.490547 10 C px 275 1.494144 10 C s 274 1.429345 10 C pz 93 1.342120 4 C s 184 1.191599 7 C s 242 1.134112 9 F s Vector 251 Occ=0.000000D+00 E= 2.036958D+00 MO Center= 6.1D-01, -1.2D-01, 9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.302585 4 C s 39 -2.928909 2 C s 184 -2.573702 7 C s 358 -2.461647 13 C s 43 -2.448305 2 C s 188 -2.459572 7 C s 97 2.356356 4 C s 360 1.694824 13 C py 449 -1.567514 16 F s 391 1.530324 14 F s Vector 252 Occ=0.000000D+00 E= 2.043973D+00 MO Center= 7.5D-01, -2.0D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.753272 2 C s 184 -2.260304 7 C s 272 2.005801 10 C px 275 -1.949522 10 C s 300 -1.946249 11 F s 362 1.919654 13 C s 329 -1.878850 12 F s 358 1.813982 13 C s 97 1.795167 4 C s 359 -1.653008 13 C px Vector 253 Occ=0.000000D+00 E= 2.054009D+00 MO Center= 6.6D-02, 3.7D-02, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.823092 7 C s 362 -4.418558 13 C s 275 3.164209 10 C s 43 -2.807973 2 C s 39 2.469538 2 C s 184 2.363592 7 C s 358 1.873996 13 C s 333 -1.808597 12 F s 217 -1.632654 8 F s 271 1.595387 10 C s Vector 254 Occ=0.000000D+00 E= 2.063980D+00 MO Center= 7.7D-02, -2.2D-01, -5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.683017 10 C s 97 -4.103304 4 C s 271 2.996049 10 C s 101 -2.894430 4 C s 188 -2.509833 7 C s 39 1.684564 2 C s 43 1.670605 2 C s 358 -1.604817 13 C s 184 -1.412147 7 C s 191 -1.401094 7 C pz Vector 255 Occ=0.000000D+00 E= 2.073619D+00 MO Center= -2.6D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.569526 13 C s 101 4.127338 4 C s 362 -3.728332 13 C s 39 2.732774 2 C s 274 -2.667465 10 C pz 97 -2.558394 4 C s 184 -2.334506 7 C s 271 -1.598231 10 C s 189 1.559477 7 C px 278 1.481108 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086212D+00 MO Center= 7.9D-02, 4.5D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.825549 7 C s 43 -3.962293 2 C s 184 3.369164 7 C s 14 2.440986 1 F s 271 -2.354155 10 C s 39 -2.295549 2 C s 97 2.217837 4 C s 101 2.157421 4 C s 217 -1.611778 8 F s 358 1.509613 13 C s Vector 257 Occ=0.000000D+00 E= 2.091126D+00 MO Center= 4.9D-01, -3.9D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.294382 2 C s 358 5.098659 13 C s 188 -4.822488 7 C s 101 4.089754 4 C s 184 -3.411623 7 C s 97 2.809572 4 C s 35 -1.731244 2 C s 271 -1.677613 10 C s 354 -1.509266 13 C s 43 -1.490050 2 C s Vector 258 Occ=0.000000D+00 E= 2.100531D+00 MO Center= 2.4D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.599872 10 C s 97 3.865262 4 C s 358 2.299245 13 C s 101 -2.039274 4 C s 189 -1.992828 7 C px 213 -1.896739 8 F s 362 -1.759772 13 C s 271 -1.709100 10 C s 185 1.472055 7 C px 304 -1.476426 11 F s Vector 259 Occ=0.000000D+00 E= 2.112481D+00 MO Center= -4.6D-01, -1.0D-01, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.991452 7 C s 101 -6.731172 4 C s 271 -5.919290 10 C s 39 4.358776 2 C s 184 -4.121818 7 C s 275 -2.881619 10 C s 99 -2.376418 4 C py 98 1.988091 4 C px 102 -1.946827 4 C px 41 -1.568594 2 C py Vector 260 Occ=0.000000D+00 E= 2.116573D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.896720 4 C s 39 4.348751 2 C s 184 -3.455921 7 C s 188 -3.046848 7 C s 271 -2.849269 10 C s 101 2.485439 4 C s 130 -1.862164 5 F s 35 -1.639742 2 C s 185 1.275996 7 C px 93 -1.225673 4 C s Vector 261 Occ=0.000000D+00 E= 2.135456D+00 MO Center= -6.0D-01, 3.9D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.635572 4 C s 275 3.884817 10 C s 271 2.759740 10 C s 184 -2.546908 7 C s 188 -2.049368 7 C s 93 -1.845736 4 C s 358 -1.603195 13 C s 126 -1.548481 5 F s 100 1.497604 4 C pz 116 -1.396628 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147662D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.248662 13 C s 184 -6.737039 7 C s 275 -2.886705 10 C s 362 2.735850 13 C s 274 -2.659161 10 C pz 39 -2.572825 2 C s 185 -2.434747 7 C px 354 -2.420372 13 C s 97 -2.170630 4 C s 217 1.885159 8 F s Vector 263 Occ=0.000000D+00 E= 2.181774D+00 MO Center= -5.8D-01, 3.1D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.946814 7 C s 271 -6.383626 10 C s 97 -3.329266 4 C s 188 3.309907 7 C s 358 3.277455 13 C s 329 1.772524 12 F s 246 -1.697551 9 F s 98 -1.556871 4 C px 361 -1.444429 13 C pz 267 1.280993 10 C s Vector 264 Occ=0.000000D+00 E= 2.202081D+00 MO Center= 4.0D-01, 5.6D-02, -4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.857921 10 C s 39 5.023965 2 C s 97 -4.902629 4 C s 333 -3.173821 12 F s 186 -3.035419 7 C py 267 -2.649676 10 C s 273 2.424988 10 C py 275 2.422017 10 C s 329 -1.848957 12 F s 362 -1.787545 13 C s Vector 265 Occ=0.000000D+00 E= 2.221427D+00 MO Center= -6.7D-01, 4.6D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.432032 4 C s 39 -5.066974 2 C s 188 4.034085 7 C s 362 -2.980857 13 C s 43 -2.785003 2 C s 101 2.486405 4 C s 93 -2.156715 4 C s 35 1.875350 2 C s 130 -1.794806 5 F s 217 -1.797438 8 F s Vector 266 Occ=0.000000D+00 E= 2.236565D+00 MO Center= -3.0D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.886305 10 C s 184 -4.159746 7 C s 39 -3.583794 2 C s 101 2.315972 4 C s 304 -2.246939 11 F s 275 2.234672 10 C s 97 1.725204 4 C s 42 -1.602908 2 C pz 362 -1.527329 13 C s 188 -1.465353 7 C s Vector 267 Occ=0.000000D+00 E= 2.280331D+00 MO Center= 1.1D-01, -3.4D-01, 9.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.315002 7 C s 358 -7.569342 13 C s 101 4.568763 4 C s 97 -3.754128 4 C s 180 -3.122487 7 C s 213 -2.417305 8 F s 217 -2.227317 8 F s 43 -2.205558 2 C s 186 -2.014732 7 C py 198 -2.018783 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.293487D+00 MO Center= 7.1D-02, -2.7D-01, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.941302 10 C s 184 -10.318546 7 C s 275 -4.224078 10 C s 187 -3.534179 7 C pz 188 3.172119 7 C s 267 -2.936389 10 C s 43 -2.724077 2 C s 358 -2.459242 13 C s 272 -2.393927 10 C px 180 2.244178 7 C s Vector 269 Occ=0.000000D+00 E= 2.318688D+00 MO Center= 2.4D-01, 7.1D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.329644 10 C s 275 4.754641 10 C s 184 4.133829 7 C s 358 3.298093 13 C s 242 -2.818827 9 F s 39 -2.424432 2 C s 362 -2.039588 13 C s 187 -1.945803 7 C pz 333 -1.903088 12 F s 246 -1.862350 9 F s Vector 270 Occ=0.000000D+00 E= 2.330107D+00 MO Center= -1.5D-01, 3.0D-02, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.901312 13 C s 184 4.786519 7 C s 39 -3.796407 2 C s 272 2.718820 10 C px 100 2.410058 4 C pz 304 -2.288777 11 F s 186 1.787874 7 C py 246 -1.704817 9 F s 300 -1.705425 11 F s 159 1.669625 6 F s Vector 271 Occ=0.000000D+00 E= 2.337962D+00 MO Center= 3.3D-02, 1.8D-01, -5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.855746 4 C s 184 -12.203365 7 C s 188 7.486050 7 C s 275 -4.825774 10 C s 101 -4.180830 4 C s 93 -3.189594 4 C s 271 2.948177 10 C s 180 2.909351 7 C s 186 -1.912724 7 C py 98 1.872444 4 C px Vector 272 Occ=0.000000D+00 E= 2.388857D+00 MO Center= 1.0D-01, -4.1D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.640127 10 C s 184 4.926717 7 C s 97 -3.367672 4 C s 101 -2.686325 4 C s 358 -2.638540 13 C s 100 -2.221507 4 C pz 267 -2.135938 10 C s 43 1.859824 2 C s 359 1.859787 13 C px 126 1.614211 5 F s Vector 273 Occ=0.000000D+00 E= 2.412922D+00 MO Center= 2.9D-01, 1.8D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.284296 7 C s 97 2.240634 4 C s 275 -1.745753 10 C s 101 -1.505788 4 C s 184 -1.342965 7 C s 329 -0.923089 12 F s 360 0.863516 13 C py 271 0.829599 10 C s 391 0.810420 14 F s 93 -0.794655 4 C s Vector 274 Occ=0.000000D+00 E= 2.426016D+00 MO Center= 2.1D-02, 1.9D-02, -1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.054354 10 C s 358 -4.842657 13 C s 184 -3.449573 7 C s 361 2.003713 13 C pz 272 -1.915352 10 C px 186 -1.783880 7 C py 275 -1.427282 10 C s 329 -1.067504 12 F s 391 1.008949 14 F s 387 0.969449 14 F s Vector 275 Occ=0.000000D+00 E= 2.444953D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.380669 4 C s 184 3.920245 7 C s 271 2.709949 10 C s 159 -1.819221 6 F s 275 1.742766 10 C s 43 -1.597101 2 C s 213 -1.510635 8 F s 100 -1.445473 4 C pz 155 -1.379280 6 F s 101 1.293226 4 C s Vector 276 Occ=0.000000D+00 E= 2.459678D+00 MO Center= -8.2D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.393468 10 C s 97 -2.403116 4 C s 188 2.387557 7 C s 184 -1.930878 7 C s 187 -1.925765 7 C pz 39 -1.675832 2 C s 267 -1.438159 10 C s 273 -1.390441 10 C py 185 -1.372552 7 C px 101 -1.225883 4 C s Vector 277 Occ=0.000000D+00 E= 2.501360D+00 MO Center= 9.9D-02, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.192584 7 C s 39 -3.316390 2 C s 186 1.829055 7 C py 362 1.801569 13 C s 274 1.453642 10 C pz 358 -1.417816 13 C s 101 -1.233983 4 C s 272 1.234986 10 C px 271 1.179595 10 C s 189 -1.117117 7 C px Vector 278 Occ=0.000000D+00 E= 2.525754D+00 MO Center= -1.0D-02, -1.7D-01, 4.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.065597 10 C s 188 2.919573 7 C s 98 2.122918 4 C px 97 2.106393 4 C s 358 2.061172 13 C s 100 -1.995084 4 C pz 43 -1.857840 2 C s 362 -1.811793 13 C s 39 -1.682081 2 C s 304 -1.689743 11 F s Vector 279 Occ=0.000000D+00 E= 2.539046D+00 MO Center= -3.0D-01, 2.9D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.040871 7 C s 100 2.939308 4 C pz 273 -2.653899 10 C py 126 -2.394012 5 F s 42 2.337142 2 C pz 14 -2.052457 1 F s 358 -2.034472 13 C s 333 2.005026 12 F s 159 1.757887 6 F s 10 -1.639457 1 F s Vector 280 Occ=0.000000D+00 E= 2.555306D+00 MO Center= -4.0D-01, 4.0D-01, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.445058 4 C s 184 5.774338 7 C s 358 -4.303176 13 C s 43 -4.027318 2 C s 275 3.986484 10 C s 362 -3.757458 13 C s 271 2.720469 10 C s 217 -2.541865 8 F s 97 2.104857 4 C s 159 -2.031832 6 F s Vector 281 Occ=0.000000D+00 E= 2.572282D+00 MO Center= -2.6D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.173341 10 C s 97 2.391376 4 C s 362 -2.074576 13 C s 358 1.743984 13 C s 273 1.677140 10 C py 14 -1.557805 1 F s 42 1.530759 2 C pz 246 -1.341666 9 F s 187 -1.331892 7 C pz 242 -1.242421 9 F s Vector 282 Occ=0.000000D+00 E= 2.585551D+00 MO Center= 5.6D-01, -2.0D-01, 8.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.344299 7 C s 97 -5.507924 4 C s 271 3.854922 10 C s 360 3.370367 13 C py 387 2.873351 14 F s 272 -2.506670 10 C px 329 -2.473095 12 F s 391 2.408036 14 F s 275 -2.335192 10 C s 362 2.289799 13 C s Vector 283 Occ=0.000000D+00 E= 2.600057D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.289674 13 C px 416 -3.446806 15 F s 39 3.223720 2 C s 445 2.556757 16 F s 275 2.539588 10 C s 420 -2.540455 15 F s 449 2.092570 16 F s 97 -1.924521 4 C s 362 -1.814063 13 C s 374 1.813418 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.633137D+00 MO Center= 5.5D-01, -2.4D-01, 8.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.175437 7 C s 271 -4.953834 10 C s 188 3.237316 7 C s 358 -3.017497 13 C s 275 -2.967349 10 C s 187 2.895332 7 C pz 360 2.757629 13 C py 272 2.437287 10 C px 97 2.361355 4 C s 217 -2.135733 8 F s Vector 285 Occ=0.000000D+00 E= 2.649978D+00 MO Center= 5.7D-01, -1.5D-01, 1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.075880 7 C s 358 -4.283662 13 C s 97 -3.480822 4 C s 272 -2.834332 10 C px 300 2.826337 11 F s 100 -2.681064 4 C pz 273 2.377946 10 C py 187 2.105537 7 C pz 304 1.902658 11 F s 329 -1.868138 12 F s Vector 286 Occ=0.000000D+00 E= 2.652103D+00 MO Center= -1.8D-01, 5.6D-02, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.057918 10 C s 184 -6.645042 7 C s 39 4.561391 2 C s 97 -3.982808 4 C s 186 -2.575039 7 C py 267 -2.372694 10 C s 100 -2.006083 4 C pz 246 1.995745 9 F s 40 1.808912 2 C px 288 -1.815334 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.672079D+00 MO Center= 7.8D-02, -2.2D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.663426 4 C s 271 -3.568950 10 C s 275 -2.436853 10 C s 126 2.292208 5 F s 100 -2.185355 4 C pz 93 -1.933746 4 C s 184 -1.671743 7 C s 155 -1.660322 6 F s 101 1.583084 4 C s 159 -1.428444 6 F s Vector 288 Occ=0.000000D+00 E= 2.683869D+00 MO Center= -2.2D-01, 9.0D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.543229 7 C py 271 -3.157639 10 C s 213 2.840101 8 F s 184 2.559085 7 C s 39 -2.373045 2 C s 100 1.920461 4 C pz 35 1.903812 2 C s 242 -1.891976 9 F s 201 -1.857569 7 C dyy 217 1.786938 8 F s Vector 289 Occ=0.000000D+00 E= 2.699221D+00 MO Center= -4.8D-01, -1.5D-01, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.783383 6 F s 100 2.249852 4 C pz 186 -2.128586 7 C py 93 -2.009004 4 C s 116 -1.839821 4 C dzz 272 1.684592 10 C px 98 1.582406 4 C px 97 1.535147 4 C s 99 1.537286 4 C py 101 1.406470 4 C s Vector 290 Occ=0.000000D+00 E= 2.721703D+00 MO Center= 4.2D-01, -2.8D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.365273 7 C s 97 -5.432158 4 C s 188 -3.650430 7 C s 362 2.832606 13 C s 180 -2.272500 7 C s 187 2.152843 7 C pz 358 -2.038445 13 C s 361 2.027177 13 C pz 201 -1.846770 7 C dyy 300 -1.624758 11 F s Vector 291 Occ=0.000000D+00 E= 2.737104D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.034924 10 C s 184 -4.690164 7 C s 358 -3.008236 13 C s 273 -2.481865 10 C py 126 2.266670 5 F s 187 -2.202830 7 C pz 288 -2.193669 10 C dyy 267 -2.147968 10 C s 329 1.951675 12 F s 242 -1.693983 9 F s Vector 292 Occ=0.000000D+00 E= 2.789668D+00 MO Center= -5.4D-01, 3.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.356522 4 C s 39 -5.420523 2 C s 101 -4.694657 4 C s 184 -4.618748 7 C s 185 2.580473 7 C px 466 2.309220 17 H s 99 2.205896 4 C py 43 2.158034 2 C s 41 1.805348 2 C py 271 1.708449 10 C s Vector 293 Occ=0.000000D+00 E= 2.814691D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.133326 10 C s 101 5.655776 4 C s 358 -5.682664 13 C s 275 -5.070588 10 C s 39 5.040524 2 C s 466 -2.772374 17 H s 267 -2.709524 10 C s 97 -2.450288 4 C s 272 -2.425295 10 C px 362 2.359553 13 C s Vector 294 Occ=0.000000D+00 E= 2.826665D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.855950 10 C s 39 3.618464 2 C s 101 3.551506 4 C s 466 -2.591475 17 H s 43 -2.035058 2 C s 57 1.927065 2 C dyz 97 -1.715813 4 C s 99 -1.622686 4 C py 187 -1.622492 7 C pz 242 -1.601166 9 F s Vector 295 Occ=0.000000D+00 E= 2.914824D+00 MO Center= -1.8D-01, -7.8D-02, 9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.814504 10 C s 271 -5.264653 10 C s 358 4.086673 13 C s 362 -2.935598 13 C s 97 2.882934 4 C s 466 -2.669896 17 H s 185 2.481398 7 C px 354 -2.349833 13 C s 101 -2.310686 4 C s 184 2.172256 7 C s Vector 296 Occ=0.000000D+00 E= 2.939110D+00 MO Center= 3.0D-01, 1.1D-01, 7.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.908869 9 F s 286 2.614494 10 C dxy 186 -2.142225 7 C py 185 -2.104158 7 C px 43 2.053153 2 C s 275 -1.820051 10 C s 466 -1.800755 17 H s 203 -1.778214 7 C dzz 187 1.581012 7 C pz 373 -1.549691 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982362D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.331012 4 C s 275 -3.639685 10 C s 101 3.103195 4 C s 466 -2.666242 17 H s 40 -2.536695 2 C px 43 -2.523809 2 C s 362 2.000354 13 C s 39 -1.858749 2 C s 358 -1.600715 13 C s 116 -1.527040 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000474D+00 MO Center= -6.6D-01, -4.0D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.187385 4 C s 39 3.858254 2 C s 184 3.473293 7 C s 99 -2.710880 4 C py 112 2.560491 4 C dxy 199 2.020492 7 C dxy 213 2.013571 8 F s 186 1.865757 7 C py 273 1.645286 10 C py 333 -1.636496 12 F s Vector 299 Occ=0.000000D+00 E= 3.047744D+00 MO Center= -9.6D-03, -2.4D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.012795 7 C s 271 -3.139337 10 C s 113 2.291719 4 C dxz 187 2.234028 7 C pz 186 2.210167 7 C py 272 2.060560 10 C px 200 2.000668 7 C dxz 100 -1.852326 4 C pz 180 -1.750784 7 C s 466 -1.632079 17 H s Vector 300 Occ=0.000000D+00 E= 3.118144D+00 MO Center= -1.3D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.853053 7 C s 43 2.761680 2 C s 184 2.354092 7 C s 97 -2.190521 4 C s 274 1.931440 10 C pz 213 1.833432 8 F s 358 -1.375455 13 C s 99 1.365486 4 C py 201 -1.368795 7 C dyy 98 -1.346509 4 C px Vector 301 Occ=0.000000D+00 E= 3.135911D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.711502 2 C s 184 2.224200 7 C s 287 -1.872382 10 C dxz 373 1.770411 13 C dxy 271 -1.697428 10 C s 272 1.666997 10 C px 300 -1.571416 11 F s 376 1.516028 13 C dyz 188 -1.482910 7 C s 374 -1.294914 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152974D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.923548 7 C s 271 1.943414 10 C s 329 1.802469 12 F s 362 -1.800614 13 C s 273 -1.765986 10 C py 184 -1.660473 7 C s 288 -1.607161 10 C dyy 376 1.555118 13 C dyz 289 1.525572 10 C dyz 275 -1.451414 10 C s Vector 303 Occ=0.000000D+00 E= 3.245699D+00 MO Center= -4.4D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.902486 10 C s 188 2.673811 7 C s 416 2.058237 15 F s 329 1.923682 12 F s 126 -1.884942 5 F s 155 -1.756667 6 F s 185 -1.749573 7 C px 358 -1.751513 13 C s 362 -1.712950 13 C s 445 1.721408 16 F s Vector 304 Occ=0.000000D+00 E= 3.306642D+00 MO Center= -4.9D-01, 7.0D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.971706 7 C s 39 2.264415 2 C s 242 -1.881059 9 F s 101 -1.637713 4 C s 275 -1.430113 10 C s 466 1.406224 17 H s 99 -1.219852 4 C py 246 -1.146416 9 F s 53 -1.068263 2 C dxx 186 1.051461 7 C py Vector 305 Occ=0.000000D+00 E= 3.328573D+00 MO Center= -3.4D-02, -5.7D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.394137 7 C s 300 1.049466 11 F s 155 1.032403 6 F s 100 0.995615 4 C pz 272 -0.997721 10 C px 35 -0.961390 2 C s 101 -0.853065 4 C s 466 0.855995 17 H s 39 0.828783 2 C s 184 -0.754414 7 C s Vector 306 Occ=0.000000D+00 E= 3.348968D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.688434 2 C dyz 68 1.432056 3 F s 38 1.421917 2 C pz 55 1.245460 2 C dxz 100 1.242324 4 C pz 42 1.202853 2 C pz 54 -1.065657 2 C dxy 126 -0.867345 5 F s 155 0.816254 6 F s 10 -0.778625 1 F s Vector 307 Occ=0.000000D+00 E= 3.365891D+00 MO Center= -2.4D-01, 1.5D-01, -9.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.582921 7 C s 101 -2.253509 4 C s 39 2.044967 2 C s 57 -1.676802 2 C dyz 10 1.442783 1 F s 300 -1.403061 11 F s 100 -1.382544 4 C pz 98 1.273871 4 C px 387 -1.261836 14 F s 185 1.255251 7 C px Vector 308 Occ=0.000000D+00 E= 3.383453D+00 MO Center= 2.3D-01, 1.4D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.941588 4 C s 275 -2.358426 10 C s 188 -2.081055 7 C s 272 -2.069298 10 C px 39 -1.928479 2 C s 300 1.881186 11 F s 466 -1.550618 17 H s 271 1.541631 10 C s 445 1.221839 16 F s 41 1.156257 2 C py Vector 309 Occ=0.000000D+00 E= 3.398487D+00 MO Center= 2.3D-02, -5.2D-02, 5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.993862 15 F s 275 1.707888 10 C s 39 -1.606880 2 C s 360 -1.551268 13 C py 188 -1.526914 7 C s 374 -1.476872 13 C dxz 271 -1.359897 10 C s 186 1.239681 7 C py 100 -1.127227 4 C pz 361 -1.110073 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431064D+00 MO Center= 1.1D-01, -6.2D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.151034 4 C s 358 2.554932 13 C s 184 -1.990477 7 C s 466 -1.877521 17 H s 242 -1.616034 9 F s 39 -1.584900 2 C s 387 -1.555374 14 F s 360 -1.468554 13 C py 187 -1.433249 7 C pz 300 -1.334046 11 F s Vector 311 Occ=0.000000D+00 E= 3.456257D+00 MO Center= -3.3D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.466858 4 C s 126 -1.764762 5 F s 39 -1.539318 2 C s 300 -1.539472 11 F s 329 -1.436459 12 F s 213 -1.412170 8 F s 374 1.393366 13 C dxz 274 -1.371109 10 C pz 35 1.328796 2 C s 416 -1.321612 15 F s Vector 312 Occ=0.000000D+00 E= 3.460452D+00 MO Center= -1.3D+00, 6.7D-01, -6.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.897343 7 C s 466 -2.266965 17 H s 98 1.855116 4 C px 43 -1.787878 2 C s 41 -1.734226 2 C py 97 1.738342 4 C s 40 -1.499239 2 C px 14 1.284958 1 F s 56 1.177477 2 C dyy 55 1.082807 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465145D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.857300 13 C s 55 1.912131 2 C dxz 155 -1.806280 6 F s 242 -1.609246 9 F s 100 -1.531183 4 C pz 445 -1.466690 16 F s 466 -1.471713 17 H s 202 -1.388803 7 C dyz 42 1.277660 2 C pz 10 -1.207609 1 F s Vector 314 Occ=0.000000D+00 E= 3.483266D+00 MO Center= -1.3D-01, 9.0D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.244449 10 C s 373 2.329086 13 C dxy 101 -2.138164 4 C s 155 1.986248 6 F s 445 1.855190 16 F s 115 -1.555461 4 C dyz 358 -1.509528 13 C s 41 -1.492836 2 C py 359 1.498591 13 C px 362 -1.469391 13 C s Vector 315 Occ=0.000000D+00 E= 3.517591D+00 MO Center= 1.7D-01, -4.3D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.173726 7 C s 101 -4.377663 4 C s 376 -2.470588 13 C dyz 273 -1.786778 10 C py 300 -1.711782 11 F s 358 1.713624 13 C s 272 1.647920 10 C px 374 1.566797 13 C dxz 387 -1.471615 14 F s 391 -1.388829 14 F s Vector 316 Occ=0.000000D+00 E= 3.528449D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.166686 10 C s 374 -2.358317 13 C dxz 362 -2.301230 13 C s 376 -2.027173 13 C dyz 271 1.612431 10 C s 361 -1.600689 13 C pz 267 -1.393564 10 C s 290 -1.370696 10 C dzz 373 1.349126 13 C dxy 97 -1.294047 4 C s Vector 317 Occ=0.000000D+00 E= 3.558656D+00 MO Center= 5.3D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.341972 7 C s 358 4.456121 13 C s 361 -4.415661 13 C pz 275 -4.357889 10 C s 274 -3.521492 10 C pz 271 -2.471059 10 C s 272 1.893443 10 C px 377 1.900023 13 C dzz 287 1.686636 10 C dxz 101 -1.636590 4 C s Vector 318 Occ=0.000000D+00 E= 3.572869D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.637969 4 C s 188 -5.277526 7 C s 99 3.534103 4 C py 54 3.038558 2 C dxy 39 -2.538739 2 C s 41 2.530620 2 C py 275 1.916404 10 C s 43 -1.717111 2 C s 187 -1.437855 7 C pz 114 1.371175 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619399D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.460150 10 C s 185 3.183817 7 C px 187 2.873230 7 C pz 98 2.689794 4 C px 272 2.233054 10 C px 100 1.897585 4 C pz 111 1.807085 4 C dxx 200 1.704021 7 C dxz 97 1.675923 4 C s 274 1.643434 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630219D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.599129 2 C s 188 2.587778 7 C s 185 1.919566 7 C px 43 -1.890688 2 C s 272 1.726341 10 C px 273 -1.645306 10 C py 200 -1.566817 7 C dxz 329 1.500342 12 F s 98 1.458135 4 C px 112 -1.421421 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655467D+00 MO Center= -4.1D-02, -4.9D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.248893 4 C s 43 -3.565666 2 C s 184 -3.306605 7 C s 98 2.683444 4 C px 188 -2.538435 7 C s 274 -2.550568 10 C pz 112 2.463364 4 C dxy 287 2.236550 10 C dxz 186 -2.110021 7 C py 187 -1.987024 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670581D+00 MO Center= -5.9D-01, 3.9D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.143645 4 C s 39 3.839032 2 C s 184 -3.734649 7 C s 40 2.991303 2 C px 43 -2.608058 2 C s 68 -2.316075 3 F s 329 2.141587 12 F s 466 2.019829 17 H s 99 -1.889890 4 C py 36 1.879544 2 C px Vector 323 Occ=0.000000D+00 E= 3.681424D+00 MO Center= -2.4D-01, 7.1D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.464038 7 C s 101 -2.818040 4 C s 274 2.268925 10 C pz 187 2.175938 7 C pz 287 -2.046076 10 C dxz 126 -2.013307 5 F s 115 -1.973312 4 C dyz 466 1.789306 17 H s 98 -1.671982 4 C px 97 -1.531585 4 C s Vector 324 Occ=0.000000D+00 E= 3.696438D+00 MO Center= 3.8D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.616052 10 C dyz 97 2.388108 4 C s 271 -2.382551 10 C s 185 1.951456 7 C px 115 -1.824760 4 C dyz 287 -1.612058 10 C dxz 113 1.569035 4 C dxz 98 1.543320 4 C px 199 1.387936 7 C dxy 112 1.345056 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703230D+00 MO Center= -2.0D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.010316 4 C s 275 -5.617884 10 C s 112 2.495105 4 C dxy 43 -2.294525 2 C s 186 -2.207735 7 C py 362 2.061979 13 C s 286 -1.781399 10 C dxy 289 -1.740082 10 C dyz 115 1.605074 4 C dyz 246 1.459281 9 F s Vector 326 Occ=0.000000D+00 E= 3.718939D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.139731 7 C s 113 -3.559277 4 C dxz 184 2.699302 7 C s 202 2.147651 7 C dyz 200 -2.050398 7 C dxz 275 -1.899613 10 C s 289 1.595376 10 C dyz 187 1.456064 7 C pz 199 1.412055 7 C dxy 43 -1.267873 2 C s Vector 327 Occ=0.000000D+00 E= 3.793855D+00 MO Center= 1.9D-01, -1.7D-01, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.919912 7 C s 275 -5.549623 10 C s 199 -2.793965 7 C dxy 198 -2.681764 7 C dxx 112 -2.322631 4 C dxy 289 2.231311 10 C dyz 290 2.169772 10 C dzz 300 -2.064657 11 F s 329 1.838883 12 F s 200 -1.804352 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822192D+00 MO Center= -6.0D-02, -1.0D-01, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.794293 8 F s 242 -3.761775 9 F s 186 2.778162 7 C py 200 -2.661398 7 C dxz 466 2.222956 17 H s 115 2.208622 4 C dyz 182 2.084502 7 C py 155 -2.018329 6 F s 201 -2.022812 7 C dyy 100 -1.941177 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883033D+00 MO Center= -1.2D-01, -1.1D-02, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.711740 2 C s 466 2.340133 17 H s 40 2.205657 2 C px 185 -2.048899 7 C px 242 1.980289 9 F s 358 -1.905532 13 C s 213 -1.796794 8 F s 126 1.749951 5 F s 99 -1.735566 4 C py 274 1.740234 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949644D+00 MO Center= -6.6D-01, 3.0D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.266222 13 C s 275 -3.151045 10 C s 43 2.990208 2 C s 188 -2.994481 7 C s 466 2.559516 17 H s 155 2.537912 6 F s 416 2.476933 15 F s 445 -2.282847 16 F s 126 -2.264318 5 F s 359 -2.119871 13 C px Vector 331 Occ=0.000000D+00 E= 4.001165D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.248556 3 F s 10 -4.264700 1 F s 275 -3.501918 10 C s 14 2.504668 1 F s 72 -2.418033 3 F s 362 2.373857 13 C s 329 -1.939052 12 F s 155 -1.866977 6 F s 271 1.840810 10 C s 38 1.783939 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036813D+00 MO Center= 2.0D-01, -6.2D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.555441 14 F s 445 -5.394246 16 F s 101 -4.681141 4 C s 275 -3.206196 10 C s 188 2.831829 7 C s 43 2.742143 2 C s 360 2.338810 13 C py 356 2.318081 13 C py 389 2.297761 14 F py 126 -2.046296 5 F s Vector 333 Occ=0.000000D+00 E= 4.048266D+00 MO Center= -1.3D+00, 6.9D-01, -3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.809306 15 F s 10 3.283893 1 F s 271 -3.123982 10 C s 42 -3.035088 2 C pz 188 -2.033995 7 C s 387 -2.028187 14 F s 101 1.900453 4 C s 68 -1.714562 3 F s 445 -1.671038 16 F s 72 -1.495967 3 F s Vector 334 Occ=0.000000D+00 E= 4.052381D+00 MO Center= -1.4D-02, 3.4D-01, 9.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.940075 15 F s 445 -3.392704 16 F s 184 -2.714003 7 C s 68 2.688429 3 F s 358 -2.193730 13 C s 300 2.174350 11 F s 42 1.836614 2 C pz 387 -1.794582 14 F s 433 -1.550978 15 F dyy 359 -1.533839 13 C px Vector 335 Occ=0.000000D+00 E= 4.101358D+00 MO Center= -5.5D-01, -1.7D-01, -5.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.038511 10 C s 155 4.743453 6 F s 126 -4.107561 5 F s 329 -3.904326 12 F s 362 3.265235 13 C s 213 3.248250 8 F s 97 -3.218361 4 C s 188 3.072215 7 C s 300 2.196804 11 F s 130 1.866161 5 F s Vector 336 Occ=0.000000D+00 E= 4.118736D+00 MO Center= 7.3D-03, 3.0D-01, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.542180 4 C s 242 -5.069287 9 F s 43 -4.090206 2 C s 188 -3.730673 7 C s 416 3.412495 15 F s 68 -3.036841 3 F s 97 -2.997603 4 C s 10 -2.877967 1 F s 300 -2.858026 11 F s 329 2.847802 12 F s Vector 337 Occ=0.000000D+00 E= 4.127660D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.751074 2 C s 184 3.366541 7 C s 155 -2.239016 6 F s 101 1.813591 4 C s 199 -1.715811 7 C dxy 53 -1.580835 2 C dxx 97 -1.586937 4 C s 35 -1.534146 2 C s 112 -1.408597 4 C dxy 40 1.310875 2 C px Vector 338 Occ=0.000000D+00 E= 4.140531D+00 MO Center= 4.9D-01, -7.2D-02, 6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.119897 7 C s 275 -5.109228 10 C s 300 -4.066823 11 F s 416 3.791798 15 F s 358 -3.605605 13 C s 39 -3.280117 2 C s 445 3.167586 16 F s 213 3.116126 8 F s 101 -3.063838 4 C s 10 3.017096 1 F s Vector 339 Occ=0.000000D+00 E= 4.187930D+00 MO Center= 2.1D-01, -1.8D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.958030 11 F s 155 -5.131847 6 F s 101 -4.164056 4 C s 387 3.550501 14 F s 68 -3.087061 3 F s 275 3.011554 10 C s 126 2.954238 5 F s 329 -2.543016 12 F s 100 -2.408737 4 C pz 272 -2.282709 10 C px Vector 340 Occ=0.000000D+00 E= 4.227242D+00 MO Center= 1.9D-01, -2.0D-01, 2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.030968 9 F s 213 4.594856 8 F s 358 4.371030 13 C s 97 4.040208 4 C s 43 3.669957 2 C s 445 -3.500554 16 F s 10 3.000810 1 F s 101 -2.835942 4 C s 387 -2.612969 14 F s 39 -2.388348 2 C s Vector 341 Occ=0.000000D+00 E= 4.254738D+00 MO Center= 3.4D-01, 1.9D-01, -1.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.416516 10 C s 68 -4.047682 3 F s 329 -3.910993 12 F s 101 -3.815867 4 C s 300 -3.788693 11 F s 155 -3.695748 6 F s 10 -3.476720 1 F s 39 2.788806 2 C s 97 2.607959 4 C s 213 -2.213992 8 F s Vector 342 Occ=0.000000D+00 E= 4.276173D+00 MO Center= 3.0D-01, -1.8D-01, 6.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.083344 7 C s 97 -3.670403 4 C s 445 3.232595 16 F s 387 2.686713 14 F s 213 -2.588965 8 F s 275 -2.590494 10 C s 362 2.472209 13 C s 10 1.898011 1 F s 358 -1.806320 13 C s 130 1.742728 5 F s Vector 343 Occ=0.000000D+00 E= 4.285405D+00 MO Center= -3.6D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.167808 4 C s 97 3.220021 4 C s 329 3.026280 12 F s 184 -2.690335 7 C s 126 -2.415020 5 F s 271 -2.089227 10 C s 43 -2.041217 2 C s 188 -1.702069 7 C s 10 -1.465515 1 F s 39 -1.408894 2 C s Vector 344 Occ=0.000000D+00 E= 4.313496D+00 MO Center= -1.0D-01, -5.2D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.580268 4 C s 126 6.190882 5 F s 184 -5.815343 7 C s 43 -5.095080 2 C s 213 4.361295 8 F s 271 4.134374 10 C s 97 -3.894175 4 C s 329 -3.749555 12 F s 155 3.289291 6 F s 188 -3.291877 7 C s Vector 345 Occ=0.000000D+00 E= 4.322734D+00 MO Center= -1.7D-01, 7.4D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.131690 10 C s 329 4.278976 12 F s 362 -4.224681 13 C s 242 3.994836 9 F s 271 -3.197920 10 C s 300 2.618187 11 F s 184 -2.573333 7 C s 126 -2.425310 5 F s 445 2.053512 16 F s 97 1.967466 4 C s Vector 346 Occ=0.000000D+00 E= 4.329156D+00 MO Center= -3.5D-02, -2.0D-01, 6.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.153185 7 C s 184 -7.861350 7 C s 275 -6.050595 10 C s 101 -5.050813 4 C s 242 4.998594 9 F s 213 3.619847 8 F s 10 -3.278751 1 F s 445 -3.150600 16 F s 155 2.315289 6 F s 191 1.905714 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356342D+00 MO Center= 1.6D-01, -1.1D-01, -3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.898213 4 C s 275 -12.870339 10 C s 362 8.743404 13 C s 43 -8.431510 2 C s 188 -3.659184 7 C s 103 3.140090 4 C py 300 -3.009930 11 F s 126 2.890368 5 F s 304 2.725593 11 F s 155 2.616049 6 F s Vector 348 Occ=0.000000D+00 E= 4.368674D+00 MO Center= 4.2D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.666331 7 C s 275 -12.158706 10 C s 101 -11.759571 4 C s 213 5.012941 8 F s 217 -3.274223 8 F s 242 3.099394 9 F s 191 2.891115 7 C pz 271 -2.795684 10 C s 102 -2.654248 4 C px 246 -2.482099 9 F s Vector 349 Occ=0.000000D+00 E= 4.380794D+00 MO Center= 3.4D-01, -9.8D-02, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.607731 7 C s 275 -4.058884 10 C s 271 3.665974 10 C s 300 -3.562043 11 F s 213 -2.934277 8 F s 242 2.901009 9 F s 97 -2.690846 4 C s 449 2.552694 16 F s 445 -2.532700 16 F s 101 2.306516 4 C s Vector 350 Occ=0.000000D+00 E= 4.406424D+00 MO Center= -6.5D-02, -1.1D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.141207 10 C s 362 -4.275712 13 C s 242 -3.696420 9 F s 271 3.108448 10 C s 358 -2.990435 13 C s 188 2.760795 7 C s 43 -2.708903 2 C s 184 2.423848 7 C s 126 -2.276888 5 F s 217 -2.202039 8 F s Vector 351 Occ=0.000000D+00 E= 4.418209D+00 MO Center= -6.2D-01, 2.8D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.191842 4 C s 43 -6.335310 2 C s 275 -5.977587 10 C s 97 3.538489 4 C s 188 3.026838 7 C s 329 -2.674898 12 F s 126 2.595273 5 F s 130 -2.554898 5 F s 39 -2.374626 2 C s 213 -2.121566 8 F s Vector 352 Occ=0.000000D+00 E= 4.429463D+00 MO Center= 5.2D-02, 3.1D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.240030 10 C s 362 -6.076211 13 C s 329 5.639670 12 F s 101 4.381265 4 C s 126 4.322231 5 F s 333 -4.127010 12 F s 43 -4.065595 2 C s 130 -3.376312 5 F s 184 -3.389449 7 C s 213 2.340432 8 F s Vector 353 Occ=0.000000D+00 E= 4.477820D+00 MO Center= -2.6D-01, 9.6D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.271098 2 C s 101 -2.409223 4 C s 271 -1.967776 10 C s 213 1.893773 8 F s 97 1.860698 4 C s 362 -1.722726 13 C s 39 1.682172 2 C s 181 -1.664761 7 C px 184 -1.647216 7 C s 358 -1.635350 13 C s Vector 354 Occ=0.000000D+00 E= 4.860566D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.771183 4 C s 43 -5.642921 2 C s 188 -2.576911 7 C s 184 1.521787 7 C s 36 -1.414641 2 C px 275 -1.404596 10 C s 103 1.366420 4 C py 467 1.348514 17 H s 469 -1.203609 17 H px 97 -1.019626 4 C s Vector 355 Occ=0.000000D+00 E= 6.303294D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.086582 7 C s 101 -2.244122 4 C s 278 1.994112 10 C pz 362 -1.818149 13 C s 43 1.316955 2 C s 275 -1.310368 10 C s 190 0.946572 7 C py 384 0.875110 14 F px 271 0.849747 10 C s 380 -0.704949 14 F px Vector 356 Occ=0.000000D+00 E= 6.311784D+00 MO Center= 3.0D-01, -4.9D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.794512 7 C s 275 -1.665176 10 C s 43 -1.336479 2 C s 103 0.866011 4 C py 189 -0.818826 7 C px 213 0.759394 8 F s 362 0.668144 13 C s 414 0.643965 15 F py 187 -0.631011 7 C pz 273 -0.622492 10 C py Vector 357 Occ=0.000000D+00 E= 6.323114D+00 MO Center= -4.7D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.952541 7 C s 43 2.810445 2 C s 39 2.013864 2 C s 97 -1.543486 4 C s 101 -1.127399 4 C s 14 -0.866563 1 F s 362 0.852168 13 C s 67 0.835779 3 F pz 275 0.807289 10 C s 103 -0.768719 4 C py Vector 358 Occ=0.000000D+00 E= 6.332364D+00 MO Center= -3.5D-01, 2.4D-01, 1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.860782 2 C s 184 -1.033499 7 C s 72 -0.782316 3 F s 43 0.764261 2 C s 443 -0.721008 16 F py 188 -0.671559 7 C s 41 0.649979 2 C py 35 -0.576783 2 C s 439 0.576277 16 F py 414 0.523557 15 F py Vector 359 Occ=0.000000D+00 E= 6.334545D+00 MO Center= 5.9D-01, -4.8D-02, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.208679 10 C s 362 -2.376362 13 C s 43 -1.618827 2 C s 97 -1.570144 4 C s 360 -1.164714 13 C py 189 -1.008077 7 C px 391 -1.007568 14 F s 449 0.902013 16 F s 414 -0.877805 15 F py 188 0.798358 7 C s Vector 360 Occ=0.000000D+00 E= 6.343185D+00 MO Center= 4.3D-02, 1.3D-01, 4.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.286168 7 C s 275 -2.280267 10 C s 39 -2.233108 2 C s 43 -1.955509 2 C s 102 -1.180748 4 C px 278 1.130040 10 C pz 101 -1.119693 4 C s 184 1.058465 7 C s 276 0.759657 10 C px 35 0.640954 2 C s Vector 361 Occ=0.000000D+00 E= 6.354467D+00 MO Center= 4.1D-01, 1.0D-01, 9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.638094 10 C s 362 -3.074273 13 C s 188 -2.849000 7 C s 358 -2.478319 13 C s 101 2.099463 4 C s 184 1.451509 7 C s 43 -1.419163 2 C s 39 -0.913093 2 C s 365 0.916461 13 C pz 449 0.877478 16 F s Vector 362 Occ=0.000000D+00 E= 6.365854D+00 MO Center= -5.7D-01, 4.3D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.233639 10 C s 101 -3.803686 4 C s 189 -3.024370 7 C px 278 -1.853041 10 C pz 191 -1.801758 7 C pz 102 -1.514226 4 C px 188 -1.239685 7 C s 97 1.228900 4 C s 358 1.214404 13 C s 39 -1.170987 2 C s Vector 363 Occ=0.000000D+00 E= 6.380580D+00 MO Center= 1.3D-01, 1.1D-01, 7.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.511940 4 C s 188 -3.771149 7 C s 102 1.600176 4 C px 189 1.260559 7 C px 358 1.149322 13 C s 43 -1.030034 2 C s 184 0.976767 7 C s 39 0.784444 2 C s 97 -0.772216 4 C s 7 0.723147 1 F px Vector 364 Occ=0.000000D+00 E= 6.397777D+00 MO Center= -1.8D-01, 2.3D-01, 6.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.248900 10 C s 101 -2.422679 4 C s 188 -1.603566 7 C s 449 -1.129249 16 F s 359 -1.014849 13 C px 191 -0.978292 7 C pz 271 -0.931184 10 C s 358 0.918133 13 C s 189 -0.844642 7 C px 362 -0.842735 13 C s Vector 365 Occ=0.000000D+00 E= 6.399729D+00 MO Center= 4.6D-01, -7.2D-02, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.400620 4 C s 188 -2.642700 7 C s 97 -2.019392 4 C s 362 -1.924330 13 C s 39 1.784298 2 C s 358 -1.206909 13 C s 275 1.149671 10 C s 391 0.935613 14 F s 272 -0.902486 10 C px 304 0.802208 11 F s Vector 366 Occ=0.000000D+00 E= 6.404597D+00 MO Center= 2.5D-01, 1.0D-01, 8.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.162151 7 C s 101 3.068629 4 C s 275 2.355337 10 C s 271 -1.571442 10 C s 362 -1.420834 13 C s 43 -1.125691 2 C s 360 -1.062234 13 C py 189 0.904038 7 C px 391 -0.824116 14 F s 329 0.753568 12 F s Vector 367 Occ=0.000000D+00 E= 6.411076D+00 MO Center= -1.7D-01, -7.5D-02, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.315346 13 C s 101 2.200136 4 C s 275 1.900471 10 C s 188 -1.841815 7 C s 271 -1.821964 10 C s 43 -1.118592 2 C s 354 -0.921834 13 C s 420 -0.814579 15 F s 391 -0.764065 14 F s 39 0.688940 2 C s Vector 368 Occ=0.000000D+00 E= 6.415664D+00 MO Center= 1.9D-01, -4.5D-01, -3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.509697 10 C s 101 2.093234 4 C s 188 -1.768339 7 C s 43 -1.044628 2 C s 184 -1.002012 7 C s 217 -0.967670 8 F s 362 -0.922809 13 C s 187 -0.863595 7 C pz 186 -0.852308 7 C py 210 0.826079 8 F px Vector 369 Occ=0.000000D+00 E= 6.423080D+00 MO Center= -3.6D-01, -2.7D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.946920 4 C s 188 -2.658455 7 C s 102 1.520589 4 C px 43 -1.022030 2 C s 362 -0.968278 13 C s 189 0.897047 7 C px 271 -0.876991 10 C s 130 -0.846695 5 F s 152 -0.835469 6 F px 275 0.745928 10 C s Vector 370 Occ=0.000000D+00 E= 6.435747D+00 MO Center= 2.9D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.114907 7 C s 362 -1.959914 13 C s 101 1.609743 4 C s 43 -1.492002 2 C s 184 -1.394011 7 C s 333 -1.339310 12 F s 273 1.199408 10 C py 100 1.155657 4 C pz 130 -1.157691 5 F s 275 1.060211 10 C s Vector 371 Occ=0.000000D+00 E= 6.446410D+00 MO Center= 2.6D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.465252 10 C s 188 3.443692 7 C s 97 1.727941 4 C s 101 -1.687045 4 C s 271 1.675016 10 C s 362 1.211391 13 C s 187 -1.202039 7 C pz 217 -1.069892 8 F s 358 -1.045870 13 C s 186 -1.017637 7 C py Vector 372 Occ=0.000000D+00 E= 6.456866D+00 MO Center= 5.8D-01, -3.4D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.998307 13 C s 362 1.529680 13 C s 275 1.233614 10 C s 354 -1.232053 13 C s 333 -1.216233 12 F s 272 1.180799 10 C px 246 -1.153026 9 F s 449 -1.142556 16 F s 242 -1.041605 9 F s 43 -1.002745 2 C s Vector 373 Occ=0.000000D+00 E= 6.463748D+00 MO Center= -4.0D-03, 2.7D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.122977 4 C s 43 -3.018829 2 C s 39 2.196920 2 C s 362 2.041147 13 C s 275 -1.960764 10 C s 103 1.545039 4 C py 97 -1.512315 4 C s 271 1.296342 10 C s 99 -1.146774 4 C py 278 -1.013641 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505269D+00 MO Center= -6.3D-01, 1.9D-01, 7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.672294 4 C s 188 -4.230578 7 C s 275 3.703023 10 C s 184 2.429600 7 C s 362 -1.845561 13 C s 43 -1.453263 2 C s 445 1.317666 16 F s 272 1.128287 10 C px 155 -1.077179 6 F s 102 1.060939 4 C px Vector 375 Occ=0.000000D+00 E= 6.516782D+00 MO Center= -8.0D-01, -3.3D-01, -4.9D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.219268 7 C s 101 -4.519506 4 C s 275 -3.195792 10 C s 97 3.017433 4 C s 184 -2.866936 7 C s 271 2.324644 10 C s 39 -2.233830 2 C s 358 -1.130892 13 C s 191 1.118731 7 C pz 189 -1.059288 7 C px Vector 376 Occ=0.000000D+00 E= 6.529357D+00 MO Center= 7.5D-01, 1.1D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -2.139293 10 C s 188 2.102015 7 C s 97 1.535020 4 C s 101 1.400844 4 C s 159 -1.260816 6 F s 186 -1.222062 7 C py 185 -1.157566 7 C px 217 -1.099662 8 F s 43 -1.014467 2 C s 271 0.995643 10 C s Vector 377 Occ=0.000000D+00 E= 6.543880D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.459922 4 C s 43 -3.251292 2 C s 362 -3.253284 13 C s 188 3.232112 7 C s 97 3.034931 4 C s 275 2.363351 10 C s 217 -2.107226 8 F s 130 -1.837563 5 F s 39 1.508575 2 C s 126 -1.475734 5 F s Vector 378 Occ=0.000000D+00 E= 6.559484D+00 MO Center= 6.8D-01, -1.6D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.725517 10 C s 362 -5.405034 13 C s 184 3.181950 7 C s 188 2.816028 7 C s 246 -1.830730 9 F s 278 1.816190 10 C pz 271 1.774090 10 C s 333 -1.699411 12 F s 242 -1.576499 9 F s 187 -1.492898 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575503D+00 MO Center= -4.9D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.499538 7 C s 97 3.479824 4 C s 188 -3.441232 7 C s 101 2.966321 4 C s 271 -2.861264 10 C s 275 -2.540823 10 C s 189 1.848015 7 C px 39 1.781561 2 C s 304 1.564566 11 F s 43 1.422383 2 C s Vector 380 Occ=0.000000D+00 E= 6.582950D+00 MO Center= 1.2D+00, -2.9D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.918648 10 C s 188 -7.414115 7 C s 271 4.978793 10 C s 184 -4.183252 7 C s 101 3.470671 4 C s 362 -3.005369 13 C s 333 -1.600469 12 F s 304 -1.575795 11 F s 267 -1.393492 10 C s 191 -1.130859 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618828D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.267057 4 C s 43 -5.345847 2 C s 39 -4.869462 2 C s 97 3.958342 4 C s 103 1.391344 4 C py 358 1.214148 13 C s 14 1.192728 1 F s 35 1.109937 2 C s 186 1.094120 7 C py 184 1.068407 7 C s Vector 382 Occ=0.000000D+00 E= 6.741514D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.239455 7 C s 275 -1.947210 10 C s 271 -1.556745 10 C s 184 1.483056 7 C s 101 1.467305 4 C s 97 1.235121 4 C s 43 -1.221161 2 C s 9 1.001691 1 F pz 39 -0.939339 2 C s 5 -0.743834 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782613D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.552156 4 C s 385 -1.117917 14 F py 97 1.074935 4 C s 188 -0.985529 7 C s 360 0.843295 13 C py 381 0.825441 14 F py 356 -0.674614 13 C py 273 -0.653933 10 C py 391 0.636831 14 F s 442 0.638947 16 F px Vector 384 Occ=0.000000D+00 E= 6.819379D+00 MO Center= 2.6D-01, -4.1D-01, -4.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.881133 4 C pz 273 -0.776304 10 C py 211 -0.683280 8 F py 329 0.685744 12 F s 297 -0.648605 11 F px 290 0.637170 10 C dzz 185 -0.615286 7 C px 155 0.589205 6 F s 104 0.573330 4 C pz 154 -0.569060 6 F pz Vector 385 Occ=0.000000D+00 E= 6.829669D+00 MO Center= 4.9D-01, -4.6D-02, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.966777 7 C s 188 1.974434 7 C s 358 -1.390758 13 C s 362 -1.190217 13 C s 442 -0.986695 16 F px 101 -0.960163 4 C s 180 -0.937284 7 C s 271 0.893408 10 C s 186 -0.875840 7 C py 355 -0.868470 13 C px Vector 386 Occ=0.000000D+00 E= 6.876776D+00 MO Center= -3.0D-02, -5.8D-02, -2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.832118 7 C s 101 -2.892750 4 C s 275 -2.346935 10 C s 43 1.025225 2 C s 184 0.942761 7 C s 115 -0.817020 4 C dyz 297 -0.686735 11 F px 186 0.678768 7 C py 200 0.663689 7 C dxz 276 0.654364 10 C px Vector 387 Occ=0.000000D+00 E= 6.936574D+00 MO Center= 5.7D-01, -4.0D-01, -3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.198628 2 C s 358 -1.001066 13 C s 211 0.911520 8 F py 288 0.746248 10 C dyy 99 0.739522 4 C py 241 -0.733615 9 F pz 327 0.713089 12 F py 362 0.707614 13 C s 190 -0.698994 7 C py 97 0.673523 4 C s Vector 388 Occ=0.000000D+00 E= 8.668502D+00 MO Center= 8.4D-01, -2.3D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.523373 13 C s 271 -9.822161 10 C s 184 3.422663 7 C s 354 3.281648 13 C s 372 -3.049047 13 C dxx 375 -3.055504 13 C dyy 377 -2.996267 13 C dzz 366 -2.498503 13 C dxx 369 -2.497078 13 C dyy 371 -2.453575 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677267D+00 MO Center= -3.7D-02, -3.3D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.374855 7 C s 97 -8.941944 4 C s 358 -4.463099 13 C s 271 -3.785561 10 C s 180 2.807627 7 C s 203 -2.786128 7 C dzz 198 -2.748439 7 C dxx 201 -2.726814 7 C dyy 39 2.388354 2 C s 195 -2.223201 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700205D+00 MO Center= -1.1D+00, 6.3D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.509267 2 C s 97 -6.369340 4 C s 271 4.656850 10 C s 184 -4.199013 7 C s 35 3.340285 2 C s 53 -2.987823 2 C dxx 58 -2.842175 2 C dzz 56 -2.821856 2 C dyy 358 2.670158 13 C s 101 -2.517966 4 C s Vector 391 Occ=0.000000D+00 E= 8.722254D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.486696 4 C s 271 -5.642340 10 C s 39 5.376241 2 C s 358 -3.521089 13 C s 35 3.200860 2 C s 93 2.694444 4 C s 267 -2.258400 10 C s 101 -2.146211 4 C s 354 -2.037412 13 C s 114 -2.027173 4 C dyy Vector 392 Occ=0.000000D+00 E= 8.772544D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.572914 7 C s 271 6.335282 10 C s 97 4.413301 4 C s 180 3.296077 7 C s 267 3.062195 10 C s 93 2.562526 4 C s 192 -1.939947 7 C dxx 197 -1.918513 7 C dzz 198 -1.919742 7 C dxx 195 -1.884897 7 C dyy Vector 393 Occ=0.000000D+00 E= 8.983926D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.553101 4 C s 188 -1.264608 7 C s 275 1.082422 10 C s 397 -0.950046 14 F dxz 39 -0.876554 2 C s 457 0.763602 16 F dyz 271 0.653148 10 C s 428 -0.616916 15 F dyz 426 0.587964 15 F dxz 101 0.539105 4 C s Vector 394 Occ=0.000000D+00 E= 8.992566D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.795402 4 C s 428 -0.726891 15 F dyz 188 0.718246 7 C s 39 -0.598470 2 C s 395 0.550855 14 F dxx 425 0.545198 15 F dxy 400 -0.526585 14 F dzz 251 -0.520434 9 F dxy 223 0.497780 8 F dxz 43 -0.456553 2 C s Vector 395 Occ=0.000000D+00 E= 9.008089D+00 MO Center= -2.0D-02, -1.8D-02, 9.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.184652 2 C s 188 -1.170953 7 C s 358 -1.068145 13 C s 184 -0.863749 7 C s 457 0.851767 16 F dyz 97 -0.680322 4 C s 454 0.601406 16 F dxy 271 0.582687 10 C s 425 0.559201 15 F dxy 14 -0.554320 1 F s Vector 396 Occ=0.000000D+00 E= 9.009556D+00 MO Center= 3.9D-01, 1.5D-01, 1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.880403 2 C s 78 -0.620701 3 F dxz 425 0.623434 15 F dxy 312 -0.562366 11 F dyz 184 -0.443325 7 C s 358 0.436872 13 C s 254 0.386292 9 F dyz 428 -0.375324 15 F dyz 329 -0.349844 12 F s 20 -0.344949 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010024D+00 MO Center= -1.1D+00, -2.7D-01, -8.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.231386 7 C s 97 1.157998 4 C s 39 -0.957903 2 C s 101 0.757581 4 C s 136 -0.682167 5 F dxz 138 0.669463 5 F dyz 167 0.617513 6 F dyz 187 -0.551344 7 C pz 184 -0.540860 7 C s 165 -0.486125 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020737D+00 MO Center= 7.8D-01, 1.3D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.206610 13 C s 39 1.173879 2 C s 312 -0.917078 11 F dyz 97 0.854100 4 C s 339 0.844913 12 F dxz 188 0.840012 7 C s 362 -0.744741 13 C s 275 0.563493 10 C s 213 0.547594 8 F s 254 -0.445869 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023936D+00 MO Center= -1.3D-01, -7.4D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.955975 7 C s 101 -0.824247 4 C s 251 0.776532 9 F dxy 126 -0.631556 5 F s 39 -0.625304 2 C s 358 -0.533217 13 C s 271 -0.523906 10 C s 78 0.497920 3 F dxz 275 -0.499579 10 C s 100 0.472385 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025969D+00 MO Center= 1.0D+00, -3.0D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.023211 4 C s 223 0.745325 8 F dxz 312 -0.696367 11 F dyz 188 0.593749 7 C s 275 0.579568 10 C s 362 -0.573381 13 C s 425 -0.497958 15 F dxy 426 0.484208 15 F dxz 35 0.478347 2 C s 39 0.429931 2 C s Vector 401 Occ=0.000000D+00 E= 9.067883D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.844602 10 C s 80 0.604444 3 F dyz 362 0.539610 13 C s 77 0.487425 3 F dxy 39 -0.484657 2 C s 72 0.468978 3 F s 101 -0.468656 4 C s 285 -0.462803 10 C dxx 19 -0.457636 1 F dxy 14 -0.444077 1 F s Vector 402 Occ=0.000000D+00 E= 9.082841D+00 MO Center= -3.3D-01, -2.4D-01, -5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.057907 10 C s 358 0.805150 13 C s 135 0.584607 5 F dxy 251 -0.534546 9 F dxy 39 -0.484615 2 C s 164 -0.466564 6 F dxy 267 0.454663 10 C s 362 -0.454950 13 C s 136 0.449003 5 F dxz 187 -0.448455 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087360D+00 MO Center= -8.4D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.189575 10 C s 275 1.030531 10 C s 101 0.762309 4 C s 43 -0.737297 2 C s 77 0.739428 3 F dxy 19 -0.591860 1 F dxy 39 0.594586 2 C s 80 0.591257 3 F dyz 362 -0.560036 13 C s 180 -0.555080 7 C s Vector 404 Occ=0.000000D+00 E= 9.097981D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916374 14 F dxy 397 0.857891 14 F dxz 39 -0.602075 2 C s 180 0.546377 7 C s 454 -0.473249 16 F dxy 402 -0.464556 14 F dxy 403 -0.443790 14 F dxz 271 0.440443 10 C s 428 -0.412826 15 F dyz 358 -0.383110 13 C s Vector 405 Occ=0.000000D+00 E= 9.106087D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.961499 7 C s 39 0.935446 2 C s 455 -0.685713 16 F dxz 101 0.661737 4 C s 275 -0.644934 10 C s 271 -0.560004 10 C s 180 -0.554314 7 C s 362 0.522450 13 C s 339 0.502261 12 F dxz 77 -0.488129 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114166D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.627039 13 C s 97 -0.895855 4 C s 184 0.839837 7 C s 19 0.809575 1 F dxy 180 -0.681611 7 C s 43 0.611664 2 C s 185 -0.518809 7 C px 466 0.488660 17 H s 188 -0.449306 7 C s 333 -0.443791 12 F s Vector 407 Occ=0.000000D+00 E= 9.119163D+00 MO Center= -5.8D-01, 2.5D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.168461 4 C s 19 -0.936347 1 F dxy 164 -0.793127 6 F dxy 362 -0.741584 13 C s 275 0.721441 10 C s 358 -0.663722 13 C s 271 0.534991 10 C s 77 -0.507970 3 F dxy 254 0.501716 9 F dyz 25 0.488089 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126116D+00 MO Center= 6.2D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.588544 4 C s 358 -1.498896 13 C s 271 1.334660 10 C s 93 0.669481 4 C s 354 0.620368 13 C s 184 0.585021 7 C s 362 -0.568362 13 C s 189 0.540668 7 C px 372 0.492325 13 C dxx 360 0.474067 13 C py Vector 409 Occ=0.000000D+00 E= 9.133816D+00 MO Center= -2.6D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.285611 10 C s 101 1.066531 4 C s 362 -0.743767 13 C s 338 -0.719380 12 F dxy 188 -0.713030 7 C s 39 -0.622712 2 C s 43 -0.621778 2 C s 97 -0.588526 4 C s 223 -0.510555 8 F dxz 130 0.499881 5 F s Vector 410 Occ=0.000000D+00 E= 9.140608D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.438163 10 C s 186 -0.733330 7 C py 43 0.714072 2 C s 309 -0.708921 11 F dxy 251 0.675157 9 F dxy 252 0.640807 9 F dxz 362 -0.622319 13 C s 225 0.603459 8 F dyz 39 0.595109 2 C s 273 0.528796 10 C py Vector 411 Occ=0.000000D+00 E= 9.148239D+00 MO Center= 4.5D-01, -2.5D-01, 8.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.357533 13 C s 354 -0.891607 13 C s 184 -0.828992 7 C s 97 0.805102 4 C s 271 -0.668255 10 C s 164 -0.637372 6 F dxy 188 0.633344 7 C s 339 -0.586694 12 F dxz 43 -0.573165 2 C s 35 -0.526283 2 C s Vector 412 Occ=0.000000D+00 E= 9.149888D+00 MO Center= -4.2D-01, 3.2D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.246884 4 C s 39 -0.829469 2 C s 77 -0.654466 3 F dxy 43 -0.640325 2 C s 93 -0.624576 4 C s 35 0.584504 2 C s 114 -0.521401 4 C dyy 20 0.503893 1 F dxz 19 -0.470986 1 F dxy 165 -0.430642 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162298D+00 MO Center= -6.1D-01, 7.6D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.665067 4 C s 39 -1.314813 2 C s 97 1.148544 4 C s 43 -0.686856 2 C s 358 0.651762 13 C s 42 -0.611155 2 C pz 184 0.587482 7 C s 338 -0.579753 12 F dxy 19 -0.556121 1 F dxy 188 -0.533463 7 C s Vector 414 Occ=0.000000D+00 E= 9.173716D+00 MO Center= 2.2D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.853350 10 C s 267 -1.224293 10 C s 275 1.193251 10 C s 39 0.705372 2 C s 333 -0.588404 12 F s 304 -0.561207 11 F s 288 -0.519206 10 C dyy 285 -0.514916 10 C dxx 425 0.483878 15 F dxy 458 0.468960 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183595D+00 MO Center= -3.5D-01, 1.2D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.680352 7 C s 97 -1.419715 4 C s 100 -1.045675 4 C pz 358 -0.923094 13 C s 101 0.798202 4 C s 180 -0.708735 7 C s 273 0.705889 10 C py 188 -0.653560 7 C s 272 -0.583993 10 C px 275 0.581501 10 C s Vector 416 Occ=0.000000D+00 E= 9.187005D+00 MO Center= 1.8D-01, 7.4D-02, -3.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.404972 7 C s 271 -1.915995 10 C s 97 -1.472349 4 C s 180 -1.464068 7 C s 201 -0.824057 7 C dyy 198 -0.788368 7 C dxx 203 -0.776948 7 C dzz 272 0.725851 10 C px 339 0.696941 12 F dxz 312 0.671071 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216045D+00 MO Center= 1.6D-01, -2.3D-02, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.904470 2 C s 358 -1.772648 13 C s 271 -1.479273 10 C s 97 1.421127 4 C s 186 -0.892052 7 C py 275 -0.838557 10 C s 187 0.761961 7 C pz 254 -0.727501 9 F dyz 35 -0.689053 2 C s 53 -0.634741 2 C dxx Vector 418 Occ=0.000000D+00 E= 9.222885D+00 MO Center= 2.6D-01, -5.9D-01, -9.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.860461 10 C s 188 2.352085 7 C s 97 2.268686 4 C s 223 0.980015 8 F dxz 267 -0.877608 10 C s 101 -0.855663 4 C s 155 -0.822071 6 F s 100 -0.728251 4 C pz 358 -0.725232 13 C s 275 -0.718817 10 C s Vector 419 Occ=0.000000D+00 E= 9.225948D+00 MO Center= 5.9D-02, -1.1D-01, 7.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.384904 10 C s 97 -1.912947 4 C s 358 -1.501922 13 C s 101 1.185808 4 C s 275 -1.005456 10 C s 267 -0.912479 10 C s 242 0.849381 9 F s 93 0.790612 4 C s 213 -0.775483 8 F s 186 -0.763044 7 C py Vector 420 Occ=0.000000D+00 E= 9.242185D+00 MO Center= 5.1D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.749821 4 C s 271 -1.733547 10 C s 184 -1.681500 7 C s 275 -0.919164 10 C s 457 0.849956 16 F dyz 359 -0.738305 13 C px 399 -0.720870 14 F dyz 420 0.606050 15 F s 180 0.596424 7 C s 429 -0.548256 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259599D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.056649 7 C s 275 0.922375 10 C s 455 0.846381 16 F dxz 428 0.744284 15 F dyz 329 0.684378 12 F s 188 -0.607982 7 C s 396 0.586026 14 F dxy 399 -0.569778 14 F dyz 300 -0.548955 11 F s 454 -0.519104 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.298982D+00 MO Center= -9.8D-01, 9.4D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.708025 2 C s 97 1.651734 4 C s 271 -1.140887 10 C s 93 -0.732443 4 C s 78 0.715419 3 F dxz 80 -0.708350 3 F dyz 275 0.692954 10 C s 40 0.652815 2 C px 184 -0.627444 7 C s 20 -0.606349 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307093D+00 MO Center= -1.1D+00, 2.4D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.132402 10 C s 184 -1.574726 7 C s 97 1.217808 4 C s 358 -1.167178 13 C s 20 -0.692400 1 F dxz 267 -0.584242 10 C s 225 0.557826 8 F dyz 180 0.537444 7 C s 19 -0.514006 1 F dxy 167 -0.478170 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318756D+00 MO Center= 1.8D-01, -1.4D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.607398 7 C s 274 0.692700 10 C pz 39 -0.641432 2 C s 341 -0.621265 12 F dyz 271 -0.604712 10 C s 180 -0.567898 7 C s 97 -0.549001 4 C s 187 0.547153 7 C pz 310 -0.528015 11 F dxz 20 0.520363 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340424D+00 MO Center= 4.3D-01, 2.0D-01, -4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.091643 7 C s 97 1.001134 4 C s 341 -0.901701 12 F dyz 362 0.620980 13 C s 347 0.583655 12 F dyz 358 -0.532200 13 C s 225 0.528964 8 F dyz 180 0.524057 7 C s 310 0.520307 11 F dxz 101 -0.509260 4 C s Vector 426 Occ=0.000000D+00 E= 9.373769D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.250064 7 C s 271 1.606047 10 C s 39 -1.570791 2 C s 358 -1.101640 13 C s 180 -0.982138 7 C s 310 0.846119 11 F dxz 267 -0.790788 10 C s 35 0.648669 2 C s 43 -0.580472 2 C s 316 -0.559492 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427231D+00 MO Center= 7.7D-01, -3.3D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.551988 10 C s 184 -2.161371 7 C s 97 -1.492086 4 C s 39 1.254344 2 C s 267 -1.157475 10 C s 180 1.028180 7 C s 310 -0.723574 11 F dxz 399 -0.673491 14 F dyz 358 0.644809 13 C s 198 0.559879 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431657D+00 MO Center= 5.5D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.335926 10 C s 184 -1.208142 7 C s 101 -1.174311 4 C s 275 0.894297 10 C s 188 0.869243 7 C s 185 0.718512 7 C px 289 0.715029 10 C dyz 55 0.642769 2 C dxz 267 -0.627572 10 C s 341 -0.587538 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456190D+00 MO Center= 7.1D-01, -3.5D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115184 4 C s 358 1.183165 13 C s 184 -1.136651 7 C s 222 -1.036193 8 F dxy 341 -0.959687 12 F dyz 93 -0.891413 4 C s 271 -0.863827 10 C s 228 0.711257 8 F dxy 347 0.661618 12 F dyz 188 0.605836 7 C s Vector 430 Occ=0.000000D+00 E= 9.514913D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.747831 7 C s 275 -1.246460 10 C s 115 1.111112 4 C dyz 113 -0.840134 4 C dxz 39 -0.728292 2 C s 57 0.692691 2 C dyz 199 0.677588 7 C dxy 271 0.661587 10 C s 200 -0.647392 7 C dxz 55 -0.587365 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550028D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.029381 4 C s 39 -1.944697 2 C s 188 1.933337 7 C s 184 -1.906981 7 C s 101 -1.205727 4 C s 358 -0.989251 13 C s 271 0.920992 10 C s 116 -0.872835 4 C dzz 58 0.769971 2 C dzz 165 -0.772996 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581163D+00 MO Center= 4.5D-01, 4.3D-01, -5.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.865666 10 C s 271 -1.145269 10 C s 358 1.137204 13 C s 101 -1.125964 4 C s 97 0.958643 4 C s 188 -0.855820 7 C s 286 -0.859676 10 C dxy 338 0.835043 12 F dxy 39 -0.741583 2 C s 184 0.735390 7 C s Vector 433 Occ=0.000000D+00 E= 9.604462D+00 MO Center= -6.5D-02, 2.8D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.629854 4 C s 39 -1.202195 2 C s 338 -0.803560 12 F dxy 271 -0.786173 10 C s 286 0.762394 10 C dxy 225 -0.719201 8 F dyz 112 -0.700456 4 C dxy 202 0.654615 7 C dyz 54 -0.621830 2 C dxy 344 0.620503 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607518D+00 MO Center= -3.7D-01, -3.1D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.115574 4 C s 200 1.025596 7 C dxz 112 -0.868458 4 C dxy 113 0.840796 4 C dxz 202 -0.762938 7 C dyz 93 -0.748590 4 C s 225 0.725228 8 F dyz 289 -0.707199 10 C dyz 39 -0.573981 2 C s 101 -0.574616 4 C s Vector 435 Occ=0.000000D+00 E= 9.657378D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.326444 13 C s 373 -1.311391 13 C dxy 396 0.933128 14 F dxy 416 0.910167 15 F s 372 -0.851980 13 C dxx 402 -0.747857 14 F dxy 290 0.719366 10 C dzz 287 0.678684 10 C dxz 426 -0.622316 15 F dxz 419 -0.585462 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674324D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.207209 13 C dyz 455 1.017525 16 F dxz 289 0.855889 10 C dyz 399 -0.856780 14 F dyz 461 -0.854576 16 F dxz 445 0.818742 16 F s 387 -0.812816 14 F s 184 0.749778 7 C s 287 -0.728666 10 C dxz 405 0.715542 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737498D+00 MO Center= -6.3D-02, -4.7D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.604426 13 C s 184 2.771519 7 C s 271 -2.366129 10 C s 275 2.235348 10 C s 97 -1.644683 4 C s 39 1.562797 2 C s 362 -1.498614 13 C s 101 -1.322257 4 C s 375 -1.318822 13 C dyy 445 1.246752 16 F s Vector 438 Occ=0.000000D+00 E= 9.756688D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.753341 13 C s 39 -2.919792 2 C s 275 2.070040 10 C s 97 1.493412 4 C s 271 -1.465034 10 C s 362 -1.356393 13 C s 375 -1.329703 13 C dyy 68 -1.269758 3 F s 372 -1.264475 13 C dxx 101 -1.173019 4 C s Vector 439 Occ=0.000000D+00 E= 9.775849D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.062158 1 F s 68 -1.647387 3 F s 101 1.642260 4 C s 42 -1.625046 2 C pz 100 -1.263709 4 C pz 38 -1.148179 2 C pz 22 -1.114442 1 F dyz 57 -1.111982 2 C dyz 188 1.112379 7 C s 43 -1.098944 2 C s Vector 440 Occ=0.000000D+00 E= 9.798294D+00 MO Center= 1.6D-01, -2.3D-01, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -1.905591 11 F s 275 1.878960 10 C s 362 -1.676304 13 C s 155 -1.639969 6 F s 188 1.632254 7 C s 126 1.456783 5 F s 100 -1.276824 4 C pz 242 -1.221561 9 F s 43 -1.194592 2 C s 304 -1.094922 11 F s Vector 441 Occ=0.000000D+00 E= 9.805137D+00 MO Center= 6.6D-01, 3.5D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.812881 12 F s 273 -1.965385 10 C py 331 -1.468241 12 F py 126 -1.457718 5 F s 213 -1.339345 8 F s 242 1.321736 9 F s 333 1.269072 12 F s 186 -1.262736 7 C py 100 1.202841 4 C pz 416 1.178919 15 F s Vector 442 Occ=0.000000D+00 E= 9.818740D+00 MO Center= 5.5D-02, -6.3D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.552241 10 C s 126 2.100134 5 F s 300 1.712942 11 F s 416 1.488716 15 F s 100 -1.245014 4 C pz 272 -1.245414 10 C px 285 -1.144622 10 C dxx 184 -1.129504 7 C s 101 -1.040226 4 C s 288 -1.036490 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836169D+00 MO Center= 1.7D-01, -9.4D-01, -8.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.919897 8 F s 186 2.328798 7 C py 271 -1.897696 10 C s 39 -1.785137 2 C s 97 1.767942 4 C s 242 -1.611976 9 F s 215 1.507347 8 F py 155 1.433257 6 F s 201 -1.195204 7 C dyy 101 -1.187799 4 C s Vector 444 Occ=0.000000D+00 E= 9.850544D+00 MO Center= -7.4D-02, -4.6D-01, 4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.787917 4 C s 155 1.801963 6 F s 387 1.773749 14 F s 360 1.588358 13 C py 445 -1.109022 16 F s 68 1.052155 3 F s 116 -1.055530 4 C dzz 300 -1.049793 11 F s 389 0.998415 14 F py 391 0.981543 14 F s Vector 445 Occ=0.000000D+00 E= 9.857830D+00 MO Center= 6.8D-01, -2.0D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.406014 7 C s 242 2.654221 9 F s 358 -2.123933 13 C s 416 -1.949253 15 F s 187 1.701536 7 C pz 359 1.696922 13 C px 203 -1.363750 7 C dzz 449 1.292201 16 F s 101 -1.277028 4 C s 43 1.241545 2 C s Vector 446 Occ=0.000000D+00 E= 9.868150D+00 MO Center= 4.2D-01, -3.9D-01, 4.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.135964 7 C s 213 -1.704519 8 F s 445 1.678260 16 F s 184 -1.658829 7 C s 271 1.556337 10 C s 242 -1.247016 9 F s 300 1.228704 11 F s 362 -1.082891 13 C s 39 0.999658 2 C s 186 -0.998219 7 C py Vector 447 Occ=0.000000D+00 E= 9.877708D+00 MO Center= 7.2D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.472762 10 C s 97 2.267092 4 C s 275 2.210825 10 C s 300 -1.924769 11 F s 387 -1.800195 14 F s 329 -1.489200 12 F s 155 1.336592 6 F s 285 1.337609 10 C dxx 272 1.290650 10 C px 358 1.280388 13 C s Vector 448 Occ=0.000000D+00 E= 2.298567D+01 MO Center= -8.1D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.447463 10 C s 64 5.385294 3 F s 101 -4.749862 4 C s 6 -4.193985 1 F s 188 4.120072 7 C s 68 3.741104 3 F s 10 -3.016067 1 F s 383 2.904535 14 F s 362 2.659669 13 C s 43 2.411939 2 C s Vector 449 Occ=0.000000D+00 E= 2.302439D+01 MO Center= 1.2D+00, 4.6D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.844025 15 F s 416 5.094661 15 F s 441 -3.751490 16 F s 424 -2.765634 15 F dxx 427 -2.752012 15 F dyy 429 -2.762760 15 F dzz 445 -2.741285 16 F s 275 -2.714248 10 C s 296 2.330412 11 F s 433 -2.341450 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305831D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.559229 14 F s 101 -5.023884 4 C s 387 4.182751 14 F s 441 -3.397808 16 F s 64 -2.654967 3 F s 6 2.608357 1 F s 445 -2.471840 16 F s 412 -2.352742 15 F s 395 -2.248016 14 F dxx 398 -2.252769 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317028D+01 MO Center= -2.0D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.450316 6 F s 296 4.280313 11 F s 155 4.239331 6 F s 188 -3.475116 7 C s 300 3.319545 11 F s 64 -2.917477 3 F s 101 2.867992 4 C s 122 -2.337358 5 F s 163 -2.212705 6 F dxx 168 -2.217389 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324132D+01 MO Center= 7.0D-02, -2.5D-02, -9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.897026 9 F s 242 4.372349 9 F s 209 -3.823514 8 F s 6 3.467991 1 F s 213 -3.454039 8 F s 43 2.761571 2 C s 10 2.550165 1 F s 64 2.370276 3 F s 250 -2.026094 9 F dxx 253 -2.024360 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327190D+01 MO Center= 3.2D-01, 2.6D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.565021 11 F s 300 4.011674 11 F s 64 3.323327 3 F s 325 -3.140423 12 F s 329 -2.771343 12 F s 43 2.648376 2 C s 68 2.657774 3 F s 122 2.616009 5 F s 151 -2.582116 6 F s 126 2.483961 5 F s Vector 454 Occ=0.000000D+00 E= 2.330306D+01 MO Center= -2.1D-01, -1.2D-01, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.939366 1 F s 383 3.520463 14 F s 275 -3.500381 10 C s 209 3.448421 8 F s 10 3.356759 1 F s 441 3.170536 16 F s 213 3.115450 8 F s 387 2.876473 14 F s 362 2.667542 13 C s 445 2.560925 16 F s Vector 455 Occ=0.000000D+00 E= 2.337516D+01 MO Center= 4.2D-03, -8.2D-02, 6.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.835178 16 F s 445 4.029150 16 F s 238 3.373279 9 F s 383 3.186477 14 F s 242 3.123022 9 F s 6 -2.998521 1 F s 362 2.668604 13 C s 387 2.679531 14 F s 10 -2.384300 1 F s 209 -2.289955 8 F s Vector 456 Occ=0.000000D+00 E= 2.348541D+01 MO Center= -2.5D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.587338 7 C s 101 -10.574175 4 C s 275 -7.689167 10 C s 209 4.149363 8 F s 122 -3.995470 5 F s 238 3.747417 9 F s 126 -3.491870 5 F s 213 3.452138 8 F s 242 3.053689 9 F s 325 -2.812187 12 F s Vector 457 Occ=0.000000D+00 E= 2.351811D+01 MO Center= -3.2D-01, -2.0D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.815813 4 C s 275 -10.856376 10 C s 43 -6.624748 2 C s 122 5.046320 5 F s 126 4.778722 5 F s 362 3.970778 13 C s 325 -3.794964 12 F s 188 3.606317 7 C s 329 -3.531742 12 F s 151 3.118065 6 F s Vector 458 Occ=0.000000D+00 E= 2.355312D+01 MO Center= 6.7D-01, 1.3D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.121674 7 C s 275 7.135440 10 C s 362 -6.431131 13 C s 325 4.910658 12 F s 329 4.723339 12 F s 184 -3.928623 7 C s 209 3.698601 8 F s 213 3.701844 8 F s 242 3.290782 9 F s 238 3.264575 9 F s Vector 459 Occ=0.000000D+00 E= 3.558702D+01 MO Center= -8.1D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.692812 2 C s 97 6.778384 4 C s 184 6.148828 7 C s 271 3.393049 10 C s 35 3.327602 2 C s 358 3.322943 13 C s 31 -3.009744 2 C s 93 2.286685 4 C s 56 -2.268090 2 C dyy 53 -2.240538 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579069D+01 MO Center= 9.8D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.021174 10 C s 39 -7.887837 2 C s 358 6.278946 13 C s 184 3.754416 7 C s 263 -2.837572 10 C s 267 2.646898 10 C s 97 -2.630170 4 C s 290 -2.573647 10 C dzz 31 2.540673 2 C s 354 2.488280 13 C s Vector 461 Occ=0.000000D+00 E= 3.601061D+01 MO Center= -2.7D-01, -7.3D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.236695 13 C s 97 -8.838564 4 C s 39 8.246248 2 C s 184 -3.813484 7 C s 350 -3.052819 13 C s 375 -2.878211 13 C dyy 377 -2.878950 13 C dzz 372 -2.847995 13 C dxx 89 2.532172 4 C s 111 2.445013 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635762D+01 MO Center= -3.1D-01, -1.8D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.688015 4 C s 358 8.240804 13 C s 184 -6.827262 7 C s 39 -5.443690 2 C s 271 -5.230521 10 C s 89 -3.155734 4 C s 116 -3.011745 4 C dzz 114 -2.943596 4 C dyy 111 -2.905569 4 C dxx 93 2.417227 4 C s Vector 463 Occ=0.000000D+00 E= 3.638730D+01 MO Center= 6.1D-01, -1.8D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.311319 7 C s 271 -11.981276 10 C s 358 4.757424 13 C s 39 -3.312271 2 C s 176 -3.236120 7 C s 97 -3.152722 4 C s 201 -3.143780 7 C dyy 198 -3.115392 7 C dxx 203 -3.074160 7 C dzz 263 3.068731 10 C s Vector 464 Occ=0.000000D+00 E= 8.517405D+01 MO Center= -8.0D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.932281 10 C s 101 4.152192 4 C s 64 -3.506444 3 F s 188 -3.493320 7 C s 68 -3.404503 3 F s 60 2.846806 3 F s 6 2.688887 1 F s 10 2.677085 1 F s 362 -2.547316 13 C s 2 -2.198874 1 F s Vector 465 Occ=0.000000D+00 E= 8.529577D+01 MO Center= 1.0D+00, 7.3D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.086169 15 F s 412 3.899678 15 F s 275 -3.289725 10 C s 408 -3.189884 15 F s 445 -2.645444 16 F s 441 -2.566668 16 F s 188 2.107511 7 C s 437 2.105362 16 F s 407 2.087811 15 F s 300 1.719144 11 F s Vector 466 Occ=0.000000D+00 E= 8.542229D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.168999 4 C s 387 -3.773811 14 F s 383 -3.569566 14 F s 379 2.924295 14 F s 43 -2.180525 2 C s 445 2.057348 16 F s 441 2.025436 16 F s 416 2.007186 15 F s 378 -1.911327 14 F s 412 1.907603 15 F s Vector 467 Occ=0.000000D+00 E= 8.579497D+01 MO Center= -2.3D-01, -2.5D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.754836 6 F s 151 3.412770 6 F s 300 2.895893 11 F s 147 -2.793599 6 F s 296 2.641738 11 F s 188 -2.536743 7 C s 292 -2.161430 11 F s 101 1.959304 4 C s 126 -1.815291 5 F s 146 1.818406 6 F s Vector 468 Occ=0.000000D+00 E= 8.610738D+01 MO Center= -2.2D-01, 3.8D-01, -7.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.456294 9 F s 43 3.355982 2 C s 10 2.748741 1 F s 238 2.695549 9 F s 6 2.586457 1 F s 68 2.425613 3 F s 213 -2.376003 8 F s 234 -2.261836 9 F s 64 2.138720 3 F s 2 -2.084263 1 F s Vector 469 Occ=0.000000D+00 E= 8.620643D+01 MO Center= 4.6D-01, 3.9D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.594040 11 F s 296 2.860053 11 F s 329 -2.556214 12 F s 43 2.388992 2 C s 292 -2.382276 11 F s 155 -2.178051 6 F s 126 2.131616 5 F s 325 -2.015411 12 F s 68 1.961297 3 F s 213 1.914283 8 F s Vector 470 Occ=0.000000D+00 E= 8.636129D+01 MO Center= -1.4D-01, -2.0D-01, 2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.911245 10 C s 213 -3.229510 8 F s 10 -3.112020 1 F s 362 -2.621358 13 C s 6 -2.578529 1 F s 209 -2.496476 8 F s 387 -2.208828 14 F s 2 2.128620 1 F s 188 -2.084528 7 C s 205 2.087806 8 F s Vector 471 Occ=0.000000D+00 E= 8.654784D+01 MO Center= 1.9D-01, -2.1D-01, 8.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.972232 16 F s 441 3.381573 16 F s 242 3.116469 9 F s 362 2.941644 13 C s 437 -2.759725 16 F s 387 2.477844 14 F s 238 2.406528 9 F s 188 2.332688 7 C s 383 2.124357 14 F s 234 -2.007796 9 F s Vector 472 Occ=0.000000D+00 E= 8.691990D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.190506 7 C s 101 -10.232627 4 C s 275 -7.574265 10 C s 126 -3.148779 5 F s 213 3.027916 8 F s 209 2.632358 8 F s 242 2.574932 9 F s 122 -2.553026 5 F s 238 2.307826 9 F s 329 -2.164793 12 F s Vector 473 Occ=0.000000D+00 E= 8.706690D+01 MO Center= -2.2D-01, -1.1D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.077488 10 C s 101 10.756415 4 C s 43 -6.145381 2 C s 126 4.252685 5 F s 362 4.160543 13 C s 329 -3.525472 12 F s 122 3.162734 5 F s 188 2.797424 7 C s 325 -2.677069 12 F s 118 -2.636245 5 F s Vector 474 Occ=0.000000D+00 E= 8.722355D+01 MO Center= 5.8D-01, 8.9D-03, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.653938 7 C s 275 5.824072 10 C s 362 -5.808223 13 C s 329 4.118709 12 F s 184 -3.872731 7 C s 213 3.539665 8 F s 242 3.258638 9 F s 325 2.954449 12 F s 43 -2.732210 2 C s 333 -2.548600 12 F s center of mass -------------- x = 0.03724925 y = -0.00415856 z = 0.03304641 moments of inertia (a.u.) ------------------ 3448.472039164402 320.838619761925 -780.537755775465 320.838619761925 3949.217959932959 224.367409632811 -780.537755775465 224.367409632811 2948.706786113270 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680600 -1.144228 -1.144228 1.607857 1 0 1 0 0.112173 -0.286796 -0.286796 0.685766 1 0 0 1 -0.076359 -1.334666 -1.334666 2.592974 2 2 0 0 -60.284647 -449.584928 -449.584928 838.885208 2 1 1 0 -1.538261 79.382675 79.382675 -160.303612 2 1 0 1 1.953093 -189.849998 -189.849998 381.653090 2 0 2 0 -65.688338 -325.014299 -325.014299 584.340259 2 0 1 1 -0.622877 54.894246 54.894246 -110.411370 2 0 0 2 -65.187465 -564.630634 -564.630634 1064.073803 Line search: step= 1.00 grad=-2.0D-06 hess= 4.2D-07 energy= -1289.819266 mode=accept new step= 1.00 predicted energy= -1289.819266 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 17 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58572434 1.81793985 0.14698454 2 C 6.0000 -1.72874793 1.19069067 -1.04167403 3 F 9.0000 -1.07565316 1.89648590 -1.99144516 4 C 6.0000 -1.17861195 -0.24985118 -0.96850454 5 F 9.0000 -1.81904354 -0.88494785 0.04031402 6 F 9.0000 -1.53663235 -0.84741334 -2.13278335 7 C 6.0000 0.35631279 -0.50136821 -0.82181515 8 F 9.0000 0.52362820 -1.84150542 -0.81869686 9 F 9.0000 0.95765489 0.00149568 -1.92025625 10 C 6.0000 1.14860984 0.07561695 0.39900035 11 F 9.0000 2.42479103 -0.33251447 0.23172659 12 F 9.0000 1.11648998 1.42078350 0.34167829 13 C 6.0000 0.72670157 -0.35524327 1.83602165 14 F 9.0000 0.67192422 -1.68428037 1.93722887 15 F 9.0000 1.63723855 0.10452886 2.69740487 16 F 9.0000 -0.45980740 0.15689681 2.16207986 17 H 1.0000 -2.78853947 1.13659958 -1.29414579 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.1016219273 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6078566359 0.6857658940 2.5929738232 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 372.2 Time prior to 1st pass: 372.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192656145 -2.78D+03 1.32D-06 2.46D-07 374.0 d= 0,ls=0.0,diis 2 -1289.8192655848 2.97D-08 8.28D-07 6.75D-07 375.9 Total DFT energy = -1289.819265584787 One electron energy = -4755.510530444649 Coulomb energy = 2119.257168981181 Exchange-Corr. energy = -142.667526048640 Nuclear repulsion energy = 1489.101621927321 Numeric. integr. density = 130.000006534530 Total iterative time = 3.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475964D+01 MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548725 14 F s 379 0.466847 14 F s 387 0.027508 14 F s Vector 2 Occ=2.000000D+00 E=-2.475962D+01 MO Center= -4.6D-01, 1.6D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548732 16 F s 437 0.466805 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475762D+01 MO Center= 1.6D+00, 1.0D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466895 15 F s 416 0.026394 15 F s 275 -0.026192 10 C s Vector 4 Occ=2.000000D+00 E=-2.475709D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466691 12 F s 275 0.056510 10 C s 329 0.031936 12 F s 362 -0.028465 13 C s Vector 5 Occ=2.000000D+00 E=-2.475605D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057891 4 C s 126 0.031650 5 F s 43 -0.028840 2 C s Vector 6 Occ=2.000000D+00 E=-2.475418D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042286 10 C s 300 0.029770 11 F s Vector 7 Occ=2.000000D+00 E=-2.475323D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466714 8 F s 188 0.052595 7 C s 213 0.031717 8 F s Vector 8 Occ=2.000000D+00 E=-2.475275D+01 MO Center= 9.6D-01, 1.5D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466715 9 F s 188 0.051909 7 C s 242 0.031612 9 F s Vector 9 Occ=2.000000D+00 E=-2.475265D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045482 4 C s 155 0.029541 6 F s Vector 10 Occ=2.000000D+00 E=-2.474130D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027108 1 F s Vector 11 Occ=2.000000D+00 E=-2.474097D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466888 3 F s 68 0.026149 3 F s Vector 12 Occ=2.000000D+00 E=-1.047925D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565582 13 C s 350 0.453211 13 C s 358 0.100023 13 C s 377 -0.026050 13 C dzz 375 -0.025311 13 C dyy 372 -0.025061 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042381D+01 MO Center= 1.1D+00, 5.6D-02, 3.6D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.555707 10 C s 263 0.445204 10 C s 175 0.104649 7 C s 271 0.100535 10 C s 176 0.083927 7 C s 290 -0.027075 10 C dzz 285 -0.025656 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042333D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.555685 7 C s 176 0.445128 7 C s 262 -0.104716 10 C s 184 0.100081 7 C s 263 -0.083788 10 C s 198 -0.026429 7 C dxx 203 -0.025867 7 C dzz 201 -0.025312 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041641D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452982 4 C s 97 0.105827 4 C s 111 -0.027049 4 C dxx 114 -0.026858 4 C dyy 116 -0.026239 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039495D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453141 2 C s 39 0.091767 2 C s Vector 17 Occ=2.000000D+00 E=-1.368319D+00 MO Center= 7.0D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280156 16 F s 383 0.275790 14 F s 412 0.274917 15 F s 445 0.216710 16 F s 387 0.213942 14 F s 354 0.210363 13 C s 416 0.207519 15 F s 325 0.098241 12 F s 296 0.097618 11 F s 437 -0.094536 16 F s Vector 18 Occ=2.000000D+00 E=-1.341379D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.241803 9 F s 209 0.239749 8 F s 213 0.199454 8 F s 242 0.200312 9 F s 151 0.195221 6 F s 122 0.188595 5 F s 155 0.161480 6 F s 126 0.156234 5 F s 180 0.151236 7 C s 296 0.150255 11 F s Vector 19 Occ=2.000000D+00 E=-1.326569D+00 MO Center= 6.8D-02, 4.3D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263712 12 F s 296 -0.255566 11 F s 122 0.249466 5 F s 151 0.226335 6 F s 329 -0.206212 12 F s 300 -0.201011 11 F s 126 0.197131 5 F s 155 0.181019 6 F s 101 0.142633 4 C s 267 -0.127969 10 C s Vector 20 Occ=2.000000D+00 E=-1.312565D+00 MO Center= 1.4D-01, 1.8D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.264369 8 F s 238 0.236698 9 F s 325 -0.216931 12 F s 6 -0.203916 1 F s 213 0.195796 8 F s 64 -0.185669 3 F s 242 0.181195 9 F s 329 -0.158825 12 F s 10 -0.154944 1 F s 296 -0.149169 11 F s Vector 21 Occ=2.000000D+00 E=-1.304681D+00 MO Center= -1.1D+00, 8.8D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.306879 3 F s 6 0.300565 1 F s 68 0.226783 3 F s 10 0.222814 1 F s 122 -0.210081 5 F s 151 -0.171259 6 F s 126 -0.153680 5 F s 238 0.137622 9 F s 35 0.124065 2 C s 155 -0.122083 6 F s Vector 22 Occ=2.000000D+00 E=-1.278888D+00 MO Center= 4.2D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.395666 16 F s 383 -0.338096 14 F s 445 0.277388 16 F s 387 -0.232402 14 F s 296 -0.177492 11 F s 325 0.151880 12 F s 437 -0.130927 16 F s 300 -0.124900 11 F s 379 0.111654 14 F s 329 0.105481 12 F s Vector 23 Occ=2.000000D+00 E=-1.274200D+00 MO Center= 1.1D+00, -3.2D-01, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471225 15 F s 416 0.329217 15 F s 383 -0.281040 14 F s 387 -0.201326 14 F s 441 -0.165680 16 F s 408 -0.155522 15 F s 445 -0.117194 16 F s 275 -0.107192 10 C s 407 -0.101072 15 F s 379 0.093036 14 F s Vector 24 Occ=2.000000D+00 E=-1.268501D+00 MO Center= -1.6D-01, -6.0D-01, -7.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277599 6 F s 209 -0.260123 8 F s 238 0.235290 9 F s 122 -0.228464 5 F s 155 0.208025 6 F s 213 -0.193551 8 F s 242 0.178530 9 F s 126 -0.167997 5 F s 296 -0.156376 11 F s 325 0.139636 12 F s Vector 25 Occ=2.000000D+00 E=-1.264732D+00 MO Center= 5.1D-01, 1.8D-02, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.326422 11 F s 325 -0.284986 12 F s 300 0.233935 11 F s 151 0.225586 6 F s 329 -0.206564 12 F s 122 -0.201170 5 F s 441 0.183575 16 F s 155 0.154055 6 F s 126 -0.143680 5 F s 445 0.130936 16 F s Vector 26 Occ=2.000000D+00 E=-1.261104D+00 MO Center= 2.6D-01, -5.7D-01, -9.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.324983 9 F s 209 0.317757 8 F s 242 -0.237168 9 F s 213 0.233261 8 F s 122 -0.208509 5 F s 151 0.191699 6 F s 325 0.173428 12 F s 126 -0.154947 5 F s 296 -0.150850 11 F s 155 0.141836 6 F s Vector 27 Occ=2.000000D+00 E=-1.249176D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399619 3 F s 6 0.394210 1 F s 10 0.275139 1 F s 68 -0.276397 3 F s 151 0.134504 6 F s 60 0.131617 3 F s 2 -0.130005 1 F s 122 -0.128762 5 F s 155 0.098840 6 F s 126 -0.097405 5 F s Vector 28 Occ=2.000000D+00 E=-8.604728D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288522 7 C s 267 0.266596 10 C s 93 0.242592 4 C s 275 -0.196195 10 C s 101 -0.152072 4 C s 43 0.148762 2 C s 362 0.148534 13 C s 354 0.136455 13 C s 209 -0.121493 8 F s 35 0.120143 2 C s Vector 29 Occ=2.000000D+00 E=-8.216127D-01 MO Center= -3.0D-01, 1.3D-01, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275374 4 C s 267 -0.253503 10 C s 35 0.241079 2 C s 354 -0.218557 13 C s 101 -0.183305 4 C s 275 0.175992 10 C s 151 -0.119900 6 F s 296 0.108100 11 F s 122 -0.105310 5 F s 155 -0.102673 6 F s Vector 30 Occ=2.000000D+00 E=-7.756834D-01 MO Center= -1.5D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.322085 7 C s 180 0.294288 7 C s 35 -0.254036 2 C s 354 -0.248750 13 C s 362 0.201013 13 C s 238 -0.114734 9 F s 209 -0.113167 8 F s 270 -0.111780 10 C pz 213 -0.104492 8 F s 412 0.103954 15 F s Vector 31 Occ=2.000000D+00 E=-7.338103D-01 MO Center= 4.2D-02, -3.2D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462823 10 C s 101 -0.347464 4 C s 362 -0.315059 13 C s 354 0.241762 13 C s 43 0.219692 2 C s 267 -0.200808 10 C s 35 -0.199413 2 C s 93 0.182985 4 C s 181 -0.123856 7 C px 412 -0.099090 15 F s Vector 32 Occ=2.000000D+00 E=-6.961833D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451416 7 C s 101 0.415758 4 C s 275 0.344809 10 C s 93 -0.170393 4 C s 180 0.167908 7 C s 362 -0.154318 13 C s 43 -0.149886 2 C s 354 0.141491 13 C s 267 -0.137736 10 C s 35 0.127552 2 C s Vector 33 Occ=2.000000D+00 E=-6.635988D-01 MO Center= 4.7D-04, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.281598 4 C s 188 -0.254818 7 C s 275 0.201120 10 C s 43 -0.188275 2 C s 270 0.132265 10 C pz 357 -0.117550 13 C pz 94 0.111701 4 C px 35 0.109832 2 C s 125 0.108316 5 F pz 93 -0.107302 4 C s Vector 34 Occ=2.000000D+00 E=-6.539395D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.202075 7 C s 362 -0.194562 13 C s 275 0.150263 10 C s 413 0.133848 15 F px 415 0.116145 15 F pz 268 -0.113163 10 C px 357 -0.111831 13 C pz 412 0.112350 15 F s 327 0.107817 12 F py 416 0.106656 15 F s Vector 35 Occ=2.000000D+00 E=-6.515304D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.332044 7 C s 275 -0.275683 10 C s 442 0.188158 16 F px 327 -0.141693 12 F py 446 0.141289 16 F px 385 -0.137325 14 F py 356 0.132810 13 C py 438 0.130898 16 F px 355 -0.124650 13 C px 445 -0.123491 16 F s Vector 36 Occ=2.000000D+00 E=-6.407295D-01 MO Center= -3.0D-01, -4.2D-01, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.402076 4 C s 43 -0.281615 2 C s 211 -0.162590 8 F py 125 0.132601 5 F pz 215 -0.128849 8 F py 97 0.126796 4 C s 385 0.125759 14 F py 442 -0.120777 16 F px 182 0.115540 7 C py 207 -0.112942 8 F py Vector 37 Occ=2.000000D+00 E=-6.340542D-01 MO Center= -1.3D-01, 1.6D-01, -1.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339274 7 C s 275 -0.328288 10 C s 9 -0.129434 1 F pz 37 0.129998 2 C py 184 0.129871 7 C s 95 -0.118158 4 C py 39 -0.115617 2 C s 385 0.115572 14 F py 13 -0.104924 1 F pz 356 -0.098042 13 C py Vector 38 Occ=2.000000D+00 E=-6.309292D-01 MO Center= -3.9D-01, -1.9D-01, 7.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178860 4 C s 96 -0.153278 4 C pz 154 0.117916 6 F pz 153 0.115209 6 F py 413 0.114765 15 F px 123 -0.108958 5 F px 355 -0.104970 13 C px 415 0.102994 15 F pz 92 -0.101648 4 C pz 416 0.101098 15 F s Vector 39 Occ=2.000000D+00 E=-6.131689D-01 MO Center= -2.8D-01, 3.4D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221861 10 C s 67 0.126444 3 F pz 124 -0.110068 5 F py 183 0.110299 7 C pz 327 0.109852 12 F py 154 0.107296 6 F pz 38 -0.104235 2 C pz 362 -0.103173 13 C s 68 -0.101049 3 F s 66 -0.098042 3 F py Vector 40 Occ=2.000000D+00 E=-6.088199D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.225992 11 F px 301 0.166264 11 F px 293 0.155841 11 F px 268 -0.154846 10 C px 327 -0.135890 12 F py 101 -0.132573 4 C s 300 0.125424 11 F s 275 0.115205 10 C s 43 0.109785 2 C s 264 -0.102556 10 C px Vector 41 Occ=2.000000D+00 E=-6.013491D-01 MO Center= -6.8D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.230515 4 C s 211 0.183773 8 F py 241 -0.184174 9 F pz 188 -0.145531 7 C s 9 0.137097 1 F pz 245 -0.135092 9 F pz 275 -0.133817 10 C s 182 -0.131220 7 C py 215 0.131335 8 F py 207 0.126534 8 F py Vector 42 Occ=2.000000D+00 E=-5.893561D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193175 2 C px 67 0.169319 3 F pz 7 0.153226 1 F px 43 -0.149794 2 C s 71 0.134737 3 F pz 32 0.130582 2 C px 11 0.129633 1 F px 39 -0.128825 2 C s 211 0.124612 8 F py 188 -0.119329 7 C s Vector 43 Occ=2.000000D+00 E=-5.871958D-01 MO Center= -1.2D+00, 6.3D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198586 7 C s 9 -0.176603 1 F pz 38 0.164254 2 C pz 65 0.141741 3 F px 154 0.142196 6 F pz 275 -0.140486 10 C s 8 -0.131871 1 F py 13 -0.132284 1 F pz 96 -0.127661 4 C pz 5 -0.121455 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288383D-01 MO Center= 1.2D+00, -9.1D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340753 10 C s 188 -0.258813 7 C s 101 0.201399 4 C s 326 0.194912 12 F px 362 -0.180577 13 C s 330 0.171436 12 F px 415 -0.162715 15 F pz 298 0.160188 11 F py 302 0.137939 11 F py 322 0.136709 12 F px Vector 45 Occ=2.000000D+00 E=-5.221356D-01 MO Center= 8.2D-03, -4.0D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.203235 4 C s 444 0.170984 16 F pz 299 0.160869 11 F pz 152 -0.154603 6 F px 448 0.154487 16 F pz 43 -0.153235 2 C s 239 -0.142566 9 F px 123 -0.140348 5 F px 303 0.139982 11 F pz 127 -0.128818 5 F px Vector 46 Occ=2.000000D+00 E=-5.152861D-01 MO Center= 9.0D-02, -3.8D-01, 9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.497488 7 C s 101 -0.326337 4 C s 275 -0.219355 10 C s 384 -0.194666 14 F px 444 0.167670 16 F pz 388 -0.163391 14 F px 328 0.146587 12 F pz 278 0.140937 10 C pz 448 0.141274 16 F pz 380 -0.135611 14 F px Vector 47 Occ=2.000000D+00 E=-5.148543D-01 MO Center= 7.0D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221153 14 F pz 275 -0.197121 10 C s 443 -0.186924 16 F py 390 0.183825 14 F pz 414 -0.184615 15 F py 418 -0.155981 15 F py 447 -0.155911 16 F py 382 0.153993 14 F pz 188 0.137612 7 C s 444 -0.134957 16 F pz Vector 48 Occ=2.000000D+00 E=-5.066544D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191926 14 F px 153 0.169971 6 F py 388 0.164590 14 F px 157 0.147244 6 F py 8 0.138261 1 F py 380 0.134105 14 F px 12 0.121893 1 F py 149 0.118276 6 F py 124 0.113338 5 F py 212 0.110820 8 F pz Vector 49 Occ=2.000000D+00 E=-5.015124D-01 MO Center= -4.6D-02, 3.0D-01, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412790 4 C s 188 -0.402016 7 C s 328 0.237365 12 F pz 189 0.210600 7 C px 332 0.210007 12 F pz 102 0.179328 4 C px 324 0.166073 12 F pz 124 -0.158023 5 F py 123 0.135201 5 F px 8 -0.133898 1 F py Vector 50 Occ=2.000000D+00 E=-4.928262D-01 MO Center= 1.2D-01, 7.5D-02, 8.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.264162 7 C s 101 -0.193401 4 C s 66 -0.160541 3 F py 210 0.154937 8 F px 328 -0.145138 12 F pz 70 -0.141024 3 F py 214 0.130497 8 F px 332 -0.128277 12 F pz 443 -0.113060 16 F py 62 -0.112046 3 F py Vector 51 Occ=2.000000D+00 E=-4.875759D-01 MO Center= -8.5D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.491042 10 C s 188 -0.402809 7 C s 101 0.332206 4 C s 362 -0.253735 13 C s 123 -0.198441 5 F px 152 0.193654 6 F px 153 -0.178570 6 F py 127 -0.175434 5 F px 156 0.163468 6 F px 157 -0.155395 6 F py Vector 52 Occ=2.000000D+00 E=-4.845438D-01 MO Center= 6.1D-01, -1.1D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.557753 4 C s 43 -0.308467 2 C s 299 -0.227177 11 F pz 239 -0.217319 9 F px 275 -0.202885 10 C s 303 -0.198924 11 F pz 243 -0.189128 9 F px 295 -0.158693 11 F pz 235 -0.152026 9 F px 444 -0.145201 16 F pz Vector 53 Occ=2.000000D+00 E=-4.803077D-01 MO Center= 1.8D-01, -5.0D-02, 6.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375512 10 C s 188 -0.298627 7 C s 386 -0.162076 14 F pz 413 -0.158339 15 F px 390 -0.149675 14 F pz 212 0.141164 8 F pz 414 -0.141616 15 F py 43 -0.129636 2 C s 216 0.129999 8 F pz 65 -0.127827 3 F px Vector 54 Occ=2.000000D+00 E=-4.740927D-01 MO Center= 4.3D-01, -3.1D-01, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.243265 10 C s 210 0.210776 8 F px 214 0.180201 8 F px 188 -0.177174 7 C s 443 0.150529 16 F py 362 -0.149480 13 C s 206 0.147050 8 F px 447 0.130736 16 F py 239 -0.128108 9 F px 386 0.126704 14 F pz Vector 55 Occ=2.000000D+00 E=-4.715212D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188718 1 F px 275 0.183191 10 C s 11 0.164232 1 F px 413 0.163407 15 F px 65 -0.150801 3 F px 417 0.138850 15 F px 69 -0.134308 3 F px 3 0.131763 1 F px 299 -0.123748 11 F pz 444 0.121682 16 F pz Vector 56 Occ=2.000000D+00 E=-4.657102D-01 MO Center= -3.5D-02, -3.0D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.365693 7 C s 152 -0.154554 6 F px 210 0.148530 8 F px 156 -0.136346 6 F px 153 -0.134755 6 F py 241 -0.133992 9 F pz 214 0.128136 8 F px 101 -0.127081 4 C s 326 0.126033 12 F px 157 -0.120857 6 F py Vector 57 Occ=2.000000D+00 E=-4.638713D-01 MO Center= 5.1D-01, -2.1D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.227699 11 F py 302 0.202554 11 F py 275 -0.189403 10 C s 188 0.177943 7 C s 414 -0.166048 15 F py 294 0.158893 11 F py 152 0.150071 6 F px 418 -0.146442 15 F py 156 0.135456 6 F px 125 -0.133927 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578439D-01 MO Center= 5.7D-01, -2.7D-01, -6.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.195791 9 F py 101 0.188751 4 C s 326 0.187611 12 F px 244 -0.173454 9 F py 330 0.170814 12 F px 298 -0.153575 11 F py 210 -0.136793 8 F px 236 -0.136638 9 F py 302 -0.135209 11 F py 322 0.131468 12 F px Vector 59 Occ=2.000000D+00 E=-4.575757D-01 MO Center= 1.2D-01, 1.5D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481974 10 C s 188 -0.197464 7 C s 212 -0.197369 8 F pz 362 -0.187049 13 C s 240 0.175756 9 F py 216 -0.174434 8 F pz 326 0.171393 12 F px 244 0.154853 9 F py 101 0.152307 4 C s 330 0.151925 12 F px Vector 60 Occ=2.000000D+00 E=-4.530877D-01 MO Center= 2.7D-01, -3.3D-02, 6.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.235272 7 C s 101 0.222562 4 C s 384 0.187567 14 F px 414 0.170960 15 F py 388 0.167670 14 F px 443 -0.156618 16 F py 418 0.152425 15 F py 447 -0.143653 16 F py 66 -0.137783 3 F py 380 0.130648 14 F px Vector 61 Occ=2.000000D+00 E=-4.502563D-01 MO Center= -4.6D-01, 1.7D-01, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.258249 4 C s 188 -0.195254 7 C s 275 0.165636 10 C s 362 -0.157152 13 C s 414 0.139998 15 F py 444 -0.135147 16 F pz 418 0.126096 15 F py 65 0.124114 3 F px 212 0.124412 8 F pz 448 -0.121731 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468432D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.222081 3 F pz 8 0.203936 1 F py 71 -0.195127 3 F pz 9 -0.184624 1 F pz 12 0.182618 1 F py 13 -0.160324 1 F pz 63 -0.153863 3 F pz 4 0.142958 1 F py 66 -0.142088 3 F py 153 -0.132947 6 F py Vector 63 Occ=2.000000D+00 E=-4.302828D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196372 10 C s 7 0.157705 1 F px 239 -0.144355 9 F px 101 -0.142447 4 C s 11 0.138086 1 F px 123 0.138226 5 F px 243 -0.134790 9 F px 444 0.130122 16 F pz 127 0.121785 5 F px 65 0.116062 3 F px Vector 64 Occ=2.000000D+00 E=-3.980443D-01 MO Center= 2.9D-01, 2.3D-01, 3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172620 10 C pz 328 -0.160210 12 F pz 299 -0.152869 11 F pz 332 -0.152312 12 F pz 303 -0.150013 11 F pz 188 -0.127630 7 C s 362 0.125138 13 C s 357 -0.119276 13 C pz 266 0.117609 10 C pz 65 -0.115062 3 F px Vector 65 Occ=2.000000D+00 E=-3.769651D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191013 4 C s 43 -0.164052 2 C s 181 -0.150672 7 C px 94 0.142849 4 C px 95 -0.139662 4 C py 65 0.120938 3 F px 99 -0.120137 4 C py 7 0.118607 1 F px 239 0.115824 9 F px 466 0.115051 17 H s Vector 66 Occ=0.000000D+00 E=-1.582243D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.477213 4 C s 43 -2.589671 2 C s 468 1.907332 17 H s 188 -1.791007 7 C s 275 -1.437560 10 C s 362 0.881227 13 C s 189 0.774520 7 C px 102 0.758352 4 C px 45 0.582972 2 C py 44 0.531476 2 C px Vector 67 Occ=0.000000D+00 E=-1.265781D-02 MO Center= -1.9D-01, -1.5D-01, -6.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.263242 2 C s 362 1.845136 13 C s 101 -1.498964 4 C s 188 -1.338159 7 C s 275 -0.991166 10 C s 103 -0.681391 4 C py 278 -0.600797 10 C pz 45 -0.539069 2 C py 184 0.507078 7 C s 365 -0.470395 13 C pz Vector 68 Occ=0.000000D+00 E=-4.469005D-03 MO Center= -2.5D+00, -1.4D-02, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.939572 17 H s 43 -2.460162 2 C s 188 -1.521031 7 C s 101 1.235443 4 C s 44 1.175331 2 C px 362 0.815211 13 C s 275 -0.573622 10 C s 39 -0.550318 2 C s 190 -0.550267 7 C py 467 0.523655 17 H s Vector 69 Occ=0.000000D+00 E= 1.177159D-02 MO Center= 4.8D-01, 1.7D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.371547 10 C s 362 -3.095299 13 C s 43 -2.418189 2 C s 188 -1.509455 7 C s 358 -1.493321 13 C s 276 -1.388920 10 C px 277 -0.857833 10 C py 420 0.775774 15 F s 189 -0.719251 7 C px 468 0.620140 17 H s Vector 70 Occ=0.000000D+00 E= 3.083276D-02 MO Center= -5.6D-01, -8.2D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.890875 4 C s 43 -4.450183 2 C s 103 1.841390 4 C py 102 1.370557 4 C px 45 1.329245 2 C py 44 -1.263591 2 C px 362 -1.182668 13 C s 191 1.099169 7 C pz 184 -0.676723 7 C s 97 -0.607503 4 C s Vector 71 Occ=0.000000D+00 E= 3.672422D-02 MO Center= -9.3D-01, 7.9D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.677318 4 C s 188 -5.003238 7 C s 43 -2.050480 2 C s 362 1.853289 13 C s 45 1.516217 2 C py 190 -1.274954 7 C py 103 1.230250 4 C py 39 1.159467 2 C s 358 1.042704 13 C s 72 -0.988925 3 F s Vector 72 Occ=0.000000D+00 E= 4.079379D-02 MO Center= 6.5D-01, -9.1D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.410561 13 C s 275 6.988135 10 C s 188 4.980179 7 C s 101 -3.896779 4 C s 365 3.135221 13 C pz 278 2.667907 10 C pz 358 1.636535 13 C s 190 1.588528 7 C py 277 -1.318667 10 C py 276 -1.294126 10 C px Vector 73 Occ=0.000000D+00 E= 5.052157D-02 MO Center= 1.2D-01, -1.8D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.756438 10 C s 188 -9.192065 7 C s 43 8.460961 2 C s 101 -4.578299 4 C s 103 -3.381096 4 C py 362 -3.351645 13 C s 191 -2.919139 7 C pz 276 -2.253701 10 C px 45 -1.968457 2 C py 364 -1.507289 13 C py Vector 74 Occ=0.000000D+00 E= 5.197089D-02 MO Center= 4.8D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.515799 10 C s 101 6.421871 4 C s 43 -5.572930 2 C s 362 3.527071 13 C s 103 2.034679 4 C py 276 1.602197 10 C px 277 1.608217 10 C py 363 1.481704 13 C px 468 1.433366 17 H s 191 1.233347 7 C pz Vector 75 Occ=0.000000D+00 E= 6.579771D-02 MO Center= 2.2D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.080521 10 C s 362 -3.865491 13 C s 101 -2.275515 4 C s 276 -2.107612 10 C px 188 1.812342 7 C s 189 -1.730092 7 C px 102 -1.710837 4 C px 45 1.159733 2 C py 271 -1.021189 10 C s 365 1.001552 13 C pz Vector 76 Occ=0.000000D+00 E= 6.880834D-02 MO Center= 8.9D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.775507 7 C s 101 -17.602462 4 C s 275 -13.981531 10 C s 43 7.362074 2 C s 102 -4.071997 4 C px 362 3.858532 13 C s 276 3.648457 10 C px 190 3.383809 7 C py 103 -3.001438 4 C py 191 2.859293 7 C pz Vector 77 Occ=0.000000D+00 E= 7.285683D-02 MO Center= -4.6D-01, -4.3D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.893507 4 C s 188 -8.367842 7 C s 275 7.502047 10 C s 43 -4.788518 2 C s 362 -4.729613 13 C s 104 3.004167 4 C pz 191 -2.689230 7 C pz 103 2.081610 4 C py 102 1.764693 4 C px 365 1.665567 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612090D-02 MO Center= -4.1D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.805898 4 C s 43 -14.259777 2 C s 188 -8.436988 7 C s 103 4.061701 4 C py 45 3.258812 2 C py 275 2.980994 10 C s 468 2.953726 17 H s 190 -1.987698 7 C py 364 -1.688390 13 C py 276 -1.629526 10 C px Vector 79 Occ=0.000000D+00 E= 8.997313D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.980640 2 C s 275 -1.816095 10 C s 104 1.777329 4 C pz 276 1.741000 10 C px 363 -1.601353 13 C px 190 -1.432730 7 C py 102 1.374769 4 C px 364 1.289259 13 C py 46 -1.209833 2 C pz 191 1.085683 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610093D-02 MO Center= 1.1D-01, -6.0D-02, 7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.958068 2 C s 188 -4.194577 7 C s 362 3.086952 13 C s 277 -2.887833 10 C py 468 -2.855538 17 H s 275 2.375442 10 C s 101 -2.205083 4 C s 365 -1.921546 13 C pz 184 -1.885315 7 C s 45 -1.690610 2 C py Vector 81 Occ=0.000000D+00 E= 9.889537D-02 MO Center= -3.5D-01, 1.0D-01, 9.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.975679 2 C s 275 -4.807589 10 C s 362 3.609825 13 C s 277 3.313064 10 C py 101 -3.249278 4 C s 191 2.804261 7 C pz 45 -2.569613 2 C py 102 2.506210 4 C px 104 -2.078251 4 C pz 189 2.017021 7 C px Vector 82 Occ=0.000000D+00 E= 1.032789D-01 MO Center= -6.5D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.562705 4 C s 275 -9.077157 10 C s 44 -4.765260 2 C px 102 4.550719 4 C px 468 -4.117844 17 H s 276 2.656663 10 C px 277 2.587818 10 C py 188 2.548264 7 C s 278 2.090288 10 C pz 190 1.389713 7 C py Vector 83 Occ=0.000000D+00 E= 1.060278D-01 MO Center= -9.5D-01, 1.2D-01, -6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.817726 4 C s 188 -11.625062 7 C s 43 -10.194307 2 C s 275 -4.889316 10 C s 102 4.666260 4 C px 468 4.186840 17 H s 189 3.755054 7 C px 276 2.634327 10 C px 278 2.343869 10 C pz 362 2.215382 13 C s Vector 84 Occ=0.000000D+00 E= 1.102437D-01 MO Center= -6.5D-01, 1.7D-01, 9.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.257404 10 C s 362 -12.106961 13 C s 188 -6.577840 7 C s 468 -4.748282 17 H s 365 3.922750 13 C pz 104 -2.897728 4 C pz 101 2.770486 4 C s 44 -2.393756 2 C px 102 -2.364573 4 C px 271 2.061643 10 C s Vector 85 Occ=0.000000D+00 E= 1.161005D-01 MO Center= -8.2D-01, 2.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.480140 10 C s 188 -3.704047 7 C s 362 -2.765888 13 C s 103 -2.595369 4 C py 468 2.285124 17 H s 101 -2.008673 4 C s 278 -2.000971 10 C pz 365 1.631581 13 C pz 277 -1.604317 10 C py 276 -1.515898 10 C px Vector 86 Occ=0.000000D+00 E= 1.185610D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.874696 4 C s 43 -11.087892 2 C s 45 4.653455 2 C py 468 -3.900837 17 H s 103 3.541493 4 C py 102 -3.465940 4 C px 362 3.411509 13 C s 44 -3.276247 2 C px 46 -2.322401 2 C pz 276 -1.434226 10 C px Vector 87 Occ=0.000000D+00 E= 1.289330D-01 MO Center= 2.9D-01, 8.8D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.033440 10 C s 188 -22.822860 7 C s 362 -21.561207 13 C s 101 20.029438 4 C s 43 -12.727174 2 C s 191 -7.143883 7 C pz 278 6.654087 10 C pz 365 4.834397 13 C pz 190 -4.775433 7 C py 276 -4.776692 10 C px Vector 88 Occ=0.000000D+00 E= 1.414617D-01 MO Center= 4.3D-01, -1.1D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.716752 4 C s 188 -15.266386 7 C s 189 14.058373 7 C px 275 -8.832715 10 C s 102 6.360444 4 C px 43 -5.000528 2 C s 278 4.105132 10 C pz 276 -3.659124 10 C px 44 -3.189428 2 C px 190 3.131573 7 C py Vector 89 Occ=0.000000D+00 E= 1.498287D-01 MO Center= -5.8D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.320239 7 C s 275 -39.997037 10 C s 101 -14.520404 4 C s 278 10.993842 10 C pz 191 9.966287 7 C pz 102 -9.904683 4 C px 43 -9.214274 2 C s 276 8.468085 10 C px 190 6.146066 7 C py 104 -5.155764 4 C pz Vector 90 Occ=0.000000D+00 E= 1.570964D-01 MO Center= 1.9D-01, -1.8D-02, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.887390 13 C s 43 -17.704408 2 C s 278 -12.302100 10 C pz 189 -11.113765 7 C px 102 -9.034544 4 C px 103 8.439306 4 C py 275 -6.344125 10 C s 365 -5.359249 13 C pz 190 -5.084231 7 C py 45 4.766955 2 C py Vector 91 Occ=0.000000D+00 E= 1.596530D-01 MO Center= 6.4D-01, -1.7D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.132358 4 C s 275 -35.168787 10 C s 188 -19.085559 7 C s 362 17.878086 13 C s 189 11.291630 7 C px 43 -8.269640 2 C s 277 7.609594 10 C py 102 7.257808 4 C px 191 6.268923 7 C pz 190 -6.122495 7 C py Vector 92 Occ=0.000000D+00 E= 1.652489D-01 MO Center= 4.0D-01, -1.8D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.255925 2 C s 275 -19.303268 10 C s 188 14.322155 7 C s 278 11.007897 10 C pz 189 9.532210 7 C px 362 -8.667862 13 C s 103 -7.920451 4 C py 191 6.768545 7 C pz 102 6.193819 4 C px 101 -5.668621 4 C s Vector 93 Occ=0.000000D+00 E= 1.716569D-01 MO Center= -4.5D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.769879 2 C s 188 -28.750919 7 C s 101 -20.015140 4 C s 362 14.913318 13 C s 103 -11.561789 4 C py 191 -6.549511 7 C pz 45 -6.329873 2 C py 189 4.430438 7 C px 365 -4.449060 13 C pz 102 3.957961 4 C px Vector 94 Occ=0.000000D+00 E= 1.817102D-01 MO Center= 1.1D-01, -1.4D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.449895 7 C s 101 -16.900011 4 C s 362 -12.842147 13 C s 43 7.649450 2 C s 278 6.439693 10 C pz 103 -3.731278 4 C py 190 3.316287 7 C py 365 3.189407 13 C pz 102 -1.697929 4 C px 191 1.660606 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857286D-01 MO Center= -3.0D-01, 2.6D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.065070 13 C s 43 -14.137101 2 C s 188 11.766107 7 C s 189 -9.939589 7 C px 101 -9.829941 4 C s 275 -9.862710 10 C s 102 -9.498654 4 C px 278 -9.443983 10 C pz 103 6.265653 4 C py 365 -5.693641 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878950D-01 MO Center= -1.5D-01, 2.7D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.585310 10 C s 188 -25.264450 7 C s 101 23.549353 4 C s 362 -23.157857 13 C s 43 -11.679452 2 C s 276 -7.414829 10 C px 365 5.725745 13 C pz 44 -4.534354 2 C px 191 -3.815937 7 C pz 103 3.089485 4 C py Vector 97 Occ=0.000000D+00 E= 1.998602D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.957387 4 C s 43 -30.508958 2 C s 188 -26.282702 7 C s 103 8.856202 4 C py 362 8.884657 13 C s 45 6.533802 2 C py 102 6.116516 4 C px 275 -5.571700 10 C s 278 -4.947169 10 C pz 189 3.722463 7 C px Vector 98 Occ=0.000000D+00 E= 2.090009D-01 MO Center= -8.3D-01, 1.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.683488 4 C s 43 -12.125367 2 C s 188 -9.537623 7 C s 189 4.795072 7 C px 102 4.620943 4 C px 468 4.390652 17 H s 39 -4.152134 2 C s 467 3.271050 17 H s 362 -2.957102 13 C s 184 -2.815498 7 C s Vector 99 Occ=0.000000D+00 E= 2.166219D-01 MO Center= 9.2D-01, -3.2D-01, 6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.743392 10 C s 188 -21.747865 7 C s 362 -19.499139 13 C s 43 11.253431 2 C s 276 -5.353260 10 C px 103 -5.160075 4 C py 365 4.203517 13 C pz 278 4.067408 10 C pz 277 -3.861792 10 C py 102 3.652988 4 C px Vector 100 Occ=0.000000D+00 E= 2.214385D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.232453 4 C s 188 -4.251881 7 C s 43 -3.292017 2 C s 271 -2.423766 10 C s 102 2.041918 4 C px 189 2.007095 7 C px 358 1.949877 13 C s 159 -1.664259 6 F s 44 -1.501719 2 C px 100 -1.414314 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308458D-01 MO Center= 3.8D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.723552 7 C s 101 -30.065003 4 C s 275 -20.861223 10 C s 43 14.645881 2 C s 191 5.044236 7 C pz 102 -4.163275 4 C px 278 4.028520 10 C pz 190 4.004214 7 C py 103 -3.560819 4 C py 45 -2.795638 2 C py Vector 102 Occ=0.000000D+00 E= 2.332777D-01 MO Center= -1.5D-01, 1.8D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.342307 4 C s 275 -10.945671 10 C s 43 -10.038966 2 C s 189 4.897606 7 C px 191 3.631870 7 C pz 358 3.177509 13 C s 362 2.971102 13 C s 102 2.738791 4 C px 271 -2.724292 10 C s 45 2.650276 2 C py Vector 103 Occ=0.000000D+00 E= 2.390236D-01 MO Center= -3.7D-01, -3.9D-02, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.771187 7 C s 275 9.731190 10 C s 101 -8.164888 4 C s 362 -7.968701 13 C s 97 -6.411472 4 C s 189 -5.302524 7 C px 39 5.088114 2 C s 43 -5.049626 2 C s 102 -3.306760 4 C px 358 -2.316214 13 C s Vector 104 Occ=0.000000D+00 E= 2.456512D-01 MO Center= 3.4D-01, -1.5D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.334407 10 C s 362 -13.544119 13 C s 358 8.205578 13 C s 188 7.553001 7 C s 101 -4.554076 4 C s 365 4.027181 13 C pz 276 -3.515760 10 C px 189 -3.113217 7 C px 278 3.054472 10 C pz 43 -3.025927 2 C s Vector 105 Occ=0.000000D+00 E= 2.500478D-01 MO Center= -1.3D-01, 6.1D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.818105 4 C s 275 -12.096854 10 C s 43 -11.439875 2 C s 189 5.847168 7 C px 188 -5.603872 7 C s 358 -3.958047 13 C s 277 3.620790 10 C py 102 3.589001 4 C px 103 3.544926 4 C py 191 3.460591 7 C pz Vector 106 Occ=0.000000D+00 E= 2.510003D-01 MO Center= 8.2D-03, 1.1D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.633424 4 C s 43 10.196494 2 C s 188 -8.944140 7 C s 275 8.521425 10 C s 358 -3.166379 13 C s 103 -2.689270 4 C py 97 2.635796 4 C s 278 -2.599763 10 C pz 45 -2.437024 2 C py 276 -2.102473 10 C px Vector 107 Occ=0.000000D+00 E= 2.635683D-01 MO Center= -8.1D-02, -5.4D-01, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.087517 4 C s 188 -9.901601 7 C s 43 -8.688142 2 C s 358 6.301268 13 C s 184 -4.885415 7 C s 275 -3.945587 10 C s 102 3.569536 4 C px 189 3.560899 7 C px 97 -3.289805 4 C s 246 2.312232 9 F s Vector 108 Occ=0.000000D+00 E= 2.710759D-01 MO Center= 5.1D-01, -4.6D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.542699 4 C s 188 -18.850561 7 C s 43 -15.158350 2 C s 275 12.563173 10 C s 362 -8.452067 13 C s 184 6.713629 7 C s 189 4.678017 7 C px 102 4.293116 4 C px 103 3.483034 4 C py 217 -3.304156 8 F s Vector 109 Occ=0.000000D+00 E= 2.743317D-01 MO Center= 6.0D-01, 6.3D-01, -6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.289516 7 C s 101 -14.993195 4 C s 275 -9.866914 10 C s 43 6.869434 2 C s 271 6.560777 10 C s 362 3.458357 13 C s 39 -2.789848 2 C s 276 2.737616 10 C px 304 -2.509349 11 F s 97 -2.431637 4 C s Vector 110 Occ=0.000000D+00 E= 2.797864D-01 MO Center= -5.5D-02, -3.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.656629 10 C s 362 -19.051509 13 C s 101 -12.208366 4 C s 365 5.515684 13 C pz 188 -5.337192 7 C s 191 -5.288860 7 C pz 189 -5.160432 7 C px 276 -5.043663 10 C px 277 -4.395006 10 C py 358 3.800681 13 C s Vector 111 Occ=0.000000D+00 E= 2.935055D-01 MO Center= 6.8D-03, 3.9D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.234615 4 C s 188 -18.468737 7 C s 275 -14.683224 10 C s 39 -8.430150 2 C s 189 8.329737 7 C px 102 6.589357 4 C px 468 4.885651 17 H s 271 -4.594473 10 C s 44 4.270853 2 C px 304 3.484645 11 F s Vector 112 Occ=0.000000D+00 E= 3.027823D-01 MO Center= -3.8D-01, -3.2D-01, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.868890 7 C s 275 -18.957578 10 C s 101 -12.442323 4 C s 191 6.556842 7 C pz 278 5.450522 10 C pz 102 -4.414322 4 C px 276 4.357113 10 C px 362 -4.321097 13 C s 190 4.228043 7 C py 97 4.112583 4 C s Vector 113 Occ=0.000000D+00 E= 3.086338D-01 MO Center= 3.8D-02, -3.5D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787090 7 C s 275 -15.958732 10 C s 101 14.671250 4 C s 43 -8.559357 2 C s 191 5.861983 7 C pz 97 5.543816 4 C s 184 -4.319597 7 C s 271 4.186381 10 C s 103 4.094231 4 C py 278 4.083646 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150343D-01 MO Center= 1.7D-01, -4.1D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.153734 7 C s 275 -6.298056 10 C s 101 -4.278111 4 C s 184 3.722093 7 C s 189 -3.154051 7 C px 191 3.139998 7 C pz 43 -2.699288 2 C s 190 2.672556 7 C py 246 -2.143653 9 F s 103 1.875816 4 C py Vector 115 Occ=0.000000D+00 E= 3.172530D-01 MO Center= 3.9D-01, 3.5D-01, -4.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.011682 10 C s 101 -4.628031 4 C s 276 -4.096259 10 C px 362 -3.371644 13 C s 358 3.221681 13 C s 39 -2.832045 2 C s 104 -2.237089 4 C pz 102 -2.223073 4 C px 72 1.884002 3 F s 184 1.879536 7 C s Vector 116 Occ=0.000000D+00 E= 3.212449D-01 MO Center= 7.3D-01, 3.0D-01, 8.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.266326 10 C s 101 -8.409741 4 C s 362 -4.447857 13 C s 276 -3.827692 10 C px 184 -3.300168 7 C s 189 -3.208682 7 C px 188 3.145578 7 C s 391 -2.610230 14 F s 277 -2.180502 10 C py 333 -2.145334 12 F s Vector 117 Occ=0.000000D+00 E= 3.275288D-01 MO Center= 5.5D-01, 2.3D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.465423 13 C s 44 -2.948494 2 C px 101 2.334946 4 C s 184 2.291282 7 C s 275 -2.299592 10 C s 468 -2.074575 17 H s 97 -2.026150 4 C s 39 1.990700 2 C s 190 1.690891 7 C py 363 -1.595566 13 C px Vector 118 Occ=0.000000D+00 E= 3.302973D-01 MO Center= 1.3D-01, -3.2D-01, 6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.275319 4 C s 188 4.794686 7 C s 43 -3.655085 2 C s 362 -3.651277 13 C s 275 -3.375833 10 C s 278 2.889254 10 C pz 102 2.377642 4 C px 39 -1.828179 2 C s 271 1.746755 10 C s 191 1.631474 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347444D-01 MO Center= 4.4D-01, 1.2D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.694078 4 C s 362 -9.038721 13 C s 278 6.637213 10 C pz 102 3.895105 4 C px 189 3.377440 7 C px 43 -3.169975 2 C s 97 3.129618 4 C s 271 -2.559880 10 C s 159 -2.339340 6 F s 190 2.257761 7 C py Vector 120 Occ=0.000000D+00 E= 3.403136D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.199361 13 C s 275 13.220511 10 C s 188 6.246843 7 C s 101 -5.242614 4 C s 102 -3.825372 4 C px 278 3.805384 10 C pz 277 -3.103856 10 C py 365 2.827371 13 C pz 304 -2.344719 11 F s 276 -2.148548 10 C px Vector 121 Occ=0.000000D+00 E= 3.515512D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.924507 2 C s 101 -10.135267 4 C s 275 -4.511507 10 C s 188 4.031595 7 C s 103 -3.400523 4 C py 102 3.380275 4 C px 39 2.574774 2 C s 45 -2.503502 2 C py 278 1.975516 10 C pz 362 -1.894125 13 C s Vector 122 Occ=0.000000D+00 E= 3.543947D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.426092 13 C s 97 3.233000 4 C s 14 2.697376 1 F s 44 -2.454577 2 C px 468 -2.355530 17 H s 104 -2.313512 4 C pz 43 -2.291706 2 C s 102 -2.267666 4 C px 278 -2.082471 10 C pz 358 1.742014 13 C s Vector 123 Occ=0.000000D+00 E= 3.560190D-01 MO Center= -2.4D-01, 8.1D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.308945 2 C s 101 -3.645949 4 C s 271 2.845715 10 C s 102 -1.990571 4 C px 449 1.940911 16 F s 72 -1.865645 3 F s 275 -1.852691 10 C s 44 1.820795 2 C px 217 1.690663 8 F s 190 1.607660 7 C py Vector 124 Occ=0.000000D+00 E= 3.612065D-01 MO Center= 8.1D-03, -3.9D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.503074 7 C pz 189 4.241780 7 C px 43 3.856765 2 C s 101 -3.272073 4 C s 104 -2.429368 4 C pz 130 2.196993 5 F s 333 -2.101143 12 F s 103 -2.012039 4 C py 276 -1.776530 10 C px 271 -1.723289 10 C s Vector 125 Occ=0.000000D+00 E= 3.671788D-01 MO Center= -5.5D-03, -5.5D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.914411 10 C s 101 7.200228 4 C s 188 -6.347342 7 C s 43 -4.506085 2 C s 278 3.817785 10 C pz 102 -3.719592 4 C px 190 -3.698612 7 C py 362 -3.625085 13 C s 103 3.133615 4 C py 39 2.565427 2 C s Vector 126 Occ=0.000000D+00 E= 3.721239D-01 MO Center= -6.3D-02, 8.4D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.345998 2 C s 101 -10.210699 4 C s 103 -4.780216 4 C py 277 -4.575459 10 C py 39 4.493834 2 C s 97 -4.466742 4 C s 278 -3.884268 10 C pz 275 3.451279 10 C s 364 3.007845 13 C py 189 -2.320075 7 C px Vector 127 Occ=0.000000D+00 E= 3.745845D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.471776 13 C s 43 -7.725685 2 C s 275 -4.866766 10 C s 468 4.142615 17 H s 97 -3.687561 4 C s 184 2.807343 7 C s 358 -2.632247 13 C s 365 -2.534446 13 C pz 190 2.432339 7 C py 217 -2.250993 8 F s Vector 128 Occ=0.000000D+00 E= 3.838136D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.075467 10 C s 362 -7.612805 13 C s 104 6.051955 4 C pz 276 -5.861026 10 C px 43 -5.248726 2 C s 188 -4.735312 7 C s 101 4.544185 4 C s 184 -4.335549 7 C s 191 -3.947108 7 C pz 271 2.763342 10 C s Vector 129 Occ=0.000000D+00 E= 3.881583D-01 MO Center= 5.4D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.342653 2 C s 189 6.325467 7 C px 362 -6.315465 13 C s 101 -5.693096 4 C s 278 4.793122 10 C pz 103 -4.628086 4 C py 39 3.947243 2 C s 104 -3.867113 4 C pz 190 2.881191 7 C py 276 -2.785410 10 C px Vector 130 Occ=0.000000D+00 E= 3.924718D-01 MO Center= -4.9D-01, 3.6D-01, 5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.685505 4 C s 43 -17.152926 2 C s 275 -7.647450 10 C s 189 3.929282 7 C px 271 3.931178 10 C s 358 -3.839080 13 C s 102 3.566706 4 C px 420 3.420721 15 F s 39 3.036113 2 C s 362 -2.839374 13 C s Vector 131 Occ=0.000000D+00 E= 4.047172D-01 MO Center= 1.2D-01, -3.3D-01, 2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.282383 7 C s 43 -17.986817 2 C s 362 -12.594303 13 C s 189 -7.232517 7 C px 103 6.768165 4 C py 102 -6.506767 4 C px 191 5.636276 7 C pz 101 -5.245953 4 C s 45 3.567923 2 C py 365 3.582014 13 C pz Vector 132 Occ=0.000000D+00 E= 4.075293D-01 MO Center= 8.1D-02, -1.6D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.250534 10 C s 188 -18.124737 7 C s 189 -11.718341 7 C px 278 -11.638583 10 C pz 190 -8.595183 7 C py 101 -6.242855 4 C s 103 5.888005 4 C py 191 -5.705675 7 C pz 43 -5.235627 2 C s 102 -3.235998 4 C px Vector 133 Occ=0.000000D+00 E= 4.143578D-01 MO Center= -2.1D-02, 2.1D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.634497 7 C s 275 -31.444677 10 C s 101 -20.440020 4 C s 43 16.667030 2 C s 362 12.310341 13 C s 191 7.415903 7 C pz 276 4.260345 10 C px 72 -3.716616 3 F s 45 -3.509673 2 C py 14 -3.245186 1 F s Vector 134 Occ=0.000000D+00 E= 4.176781D-01 MO Center= 1.3D-01, 1.3D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 55.997083 4 C s 188 -37.426311 7 C s 43 -17.819871 2 C s 362 12.244756 13 C s 275 -9.751860 10 C s 189 9.040483 7 C px 102 7.481585 4 C px 278 -6.617663 10 C pz 103 6.259684 4 C py 190 -5.283333 7 C py Vector 135 Occ=0.000000D+00 E= 4.228559D-01 MO Center= 3.3D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -27.303510 7 C s 101 25.346954 4 C s 43 -9.601288 2 C s 275 7.734789 10 C s 271 -6.401760 10 C s 190 -5.710143 7 C py 103 4.959195 4 C py 304 4.350072 11 F s 189 4.095505 7 C px 184 4.025251 7 C s Vector 136 Occ=0.000000D+00 E= 4.300086D-01 MO Center= 3.8D-01, -9.3D-02, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.109284 7 C s 101 -21.593766 4 C s 275 -19.878107 10 C s 43 6.013378 2 C s 276 5.299370 10 C px 278 4.910737 10 C pz 358 -4.722219 13 C s 102 -4.418341 4 C px 449 4.179341 16 F s 97 3.714620 4 C s Vector 137 Occ=0.000000D+00 E= 4.416702D-01 MO Center= 3.3D-01, -1.6D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.320844 10 C s 188 51.692616 7 C s 362 32.186286 13 C s 43 -16.916493 2 C s 101 -11.780570 4 C s 102 -11.092811 4 C px 276 9.253575 10 C px 103 8.685851 4 C py 189 -8.344975 7 C px 365 -7.163027 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424790D-01 MO Center= -4.3D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.672622 4 C s 188 -20.494835 7 C s 362 -10.530316 13 C s 189 8.164509 7 C px 102 7.295071 4 C px 184 6.113282 7 C s 97 -5.948185 4 C s 278 4.718013 10 C pz 43 -3.378849 2 C s 358 -3.220273 13 C s Vector 139 Occ=0.000000D+00 E= 4.521311D-01 MO Center= 2.4D-01, 7.7D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.962895 10 C s 188 -27.563758 7 C s 362 -22.696710 13 C s 43 12.019159 2 C s 101 -10.576540 4 C s 191 -7.523865 7 C pz 276 -5.935015 10 C px 365 5.105367 13 C pz 277 -4.958204 10 C py 103 -4.154053 4 C py Vector 140 Occ=0.000000D+00 E= 4.617962D-01 MO Center= 3.8D-01, -1.3D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.052507 10 C s 188 -42.100121 7 C s 43 -17.911780 2 C s 101 13.624584 4 C s 191 -12.505374 7 C pz 189 -9.586051 7 C px 278 -8.894544 10 C pz 276 -8.831030 10 C px 362 -7.247303 13 C s 277 -6.114017 10 C py Vector 141 Occ=0.000000D+00 E= 4.669608D-01 MO Center= 5.6D-02, 1.3D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.220389 10 C s 101 18.323023 4 C s 362 -16.147192 13 C s 184 -9.769733 7 C s 188 -8.593485 7 C s 43 -5.837605 2 C s 358 4.621635 13 C s 102 4.530182 4 C px 72 -4.241751 3 F s 39 4.033192 2 C s Vector 142 Occ=0.000000D+00 E= 4.788523D-01 MO Center= -1.7D-01, -1.6D-01, -9.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.686225 7 C s 101 19.240554 4 C s 275 -12.115888 10 C s 97 10.064903 4 C s 184 -9.277263 7 C s 102 6.311542 4 C px 246 6.245616 9 F s 362 5.936195 13 C s 189 5.835940 7 C px 159 -4.920198 6 F s Vector 143 Occ=0.000000D+00 E= 4.910502D-01 MO Center= 6.1D-01, -2.0D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.136614 7 C s 362 -27.237923 13 C s 275 24.291493 10 C s 101 -24.017347 4 C s 278 10.144528 10 C pz 184 7.972184 7 C s 97 -7.836420 4 C s 43 7.346570 2 C s 190 6.326474 7 C py 217 -6.219519 8 F s Vector 144 Occ=0.000000D+00 E= 5.001380D-01 MO Center= -4.3D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.307080 4 C s 43 -36.329397 2 C s 362 -13.892859 13 C s 275 12.108883 10 C s 103 10.343721 4 C py 184 -10.321509 7 C s 39 -9.144709 2 C s 45 7.218201 2 C py 188 -5.602920 7 C s 130 -5.264666 5 F s Vector 145 Occ=0.000000D+00 E= 5.065470D-01 MO Center= -3.4D-01, 2.7D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.493885 10 C s 101 23.915015 4 C s 188 -23.158237 7 C s 362 -13.790652 13 C s 43 -10.832310 2 C s 97 9.744509 4 C s 333 -6.831336 12 F s 130 -6.160600 5 F s 276 -5.891835 10 C px 277 -4.412578 10 C py Vector 146 Occ=0.000000D+00 E= 5.229823D-01 MO Center= 3.6D-01, -4.3D-02, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.574980 7 C s 362 -19.472630 13 C s 271 -15.037322 10 C s 101 -13.933044 4 C s 275 8.107778 10 C s 217 -6.644057 8 F s 278 6.539312 10 C pz 189 -6.312276 7 C px 190 5.760863 7 C py 102 -5.567431 4 C px Vector 147 Occ=0.000000D+00 E= 5.256535D-01 MO Center= 9.6D-02, -1.2D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.611587 4 C s 271 16.642180 10 C s 188 -10.353327 7 C s 43 -10.020372 2 C s 184 -9.769495 7 C s 39 -6.762293 2 C s 275 -6.467839 10 C s 103 5.055424 4 C py 358 -4.902454 13 C s 333 -4.567692 12 F s Vector 148 Occ=0.000000D+00 E= 5.510063D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.281365 4 C s 43 -32.124265 2 C s 275 -16.359015 10 C s 358 12.719438 13 C s 39 -10.011069 2 C s 103 8.758238 4 C py 188 -7.056589 7 C s 184 6.786256 7 C s 45 6.117084 2 C py 189 5.890061 7 C px Vector 149 Occ=0.000000D+00 E= 5.630651D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.347780 13 C s 184 10.765931 7 C s 101 8.269561 4 C s 97 7.249827 4 C s 274 6.226613 10 C pz 43 -5.422493 2 C s 271 4.123958 10 C s 39 -4.051774 2 C s 42 3.917465 2 C pz 14 -3.361839 1 F s Vector 150 Occ=0.000000D+00 E= 5.695989D-01 MO Center= -5.8D-01, 4.1D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.846504 10 C s 188 -11.486938 7 C s 362 -9.805549 13 C s 358 -8.757404 13 C s 184 -5.165731 7 C s 39 4.857374 2 C s 449 4.247201 16 F s 97 4.041743 4 C s 101 3.305775 4 C s 40 3.272884 2 C px Vector 151 Occ=0.000000D+00 E= 5.888772D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.871423 4 C s 43 -13.646097 2 C s 39 8.097584 2 C s 97 -6.427639 4 C s 358 -4.538454 13 C s 98 4.192065 4 C px 184 -4.197685 7 C s 188 -3.667805 7 C s 102 3.408557 4 C px 103 3.390108 4 C py Vector 152 Occ=0.000000D+00 E= 6.120708D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.221463 7 C s 184 -14.936544 7 C s 362 -10.199694 13 C s 39 -7.956093 2 C s 275 7.432123 10 C s 101 -7.137620 4 C s 98 5.851753 4 C px 43 -5.584522 2 C s 41 -5.106227 2 C py 72 4.376724 3 F s Vector 153 Occ=0.000000D+00 E= 6.277480D-01 MO Center= 1.2D-01, -3.3D-01, 6.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.027493 10 C s 275 17.011002 10 C s 184 -10.139118 7 C s 358 10.056811 13 C s 43 -7.520121 2 C s 97 -7.509545 4 C s 361 5.252892 13 C pz 39 -5.045191 2 C s 188 -4.755293 7 C s 273 -4.648526 10 C py Vector 154 Occ=0.000000D+00 E= 6.323182D-01 MO Center= -5.9D-01, 4.4D-01, 7.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.756138 4 C s 188 -14.680149 7 C s 184 -10.665100 7 C s 101 8.155020 4 C s 93 -5.205441 4 C s 275 5.134513 10 C s 271 4.985595 10 C s 391 4.134584 14 F s 14 -4.002857 1 F s 43 4.021319 2 C s Vector 155 Occ=0.000000D+00 E= 6.411509D-01 MO Center= 3.1D-01, -5.7D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.656800 13 C s 101 -8.285542 4 C s 39 7.897301 2 C s 275 7.463115 10 C s 97 6.758945 4 C s 354 -5.895554 13 C s 420 -5.205364 15 F s 43 4.688924 2 C s 99 -3.772262 4 C py 449 -3.558963 16 F s Vector 156 Occ=0.000000D+00 E= 6.501663D-01 MO Center= 4.5D-01, 7.0D-02, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.481044 13 C s 101 -10.823513 4 C s 97 10.344672 4 C s 184 -9.279849 7 C s 275 7.797562 10 C s 271 -7.309984 10 C s 274 -6.841869 10 C pz 188 5.914822 7 C s 185 -5.852445 7 C px 362 -5.237324 13 C s Vector 157 Occ=0.000000D+00 E= 6.559784D-01 MO Center= 4.6D-02, -3.3D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.389660 7 C s 188 6.847415 7 C s 275 5.233384 10 C s 189 -4.409508 7 C px 362 -4.052721 13 C s 130 -3.695921 5 F s 358 3.659722 13 C s 72 3.631361 3 F s 43 -3.462581 2 C s 246 -3.434400 9 F s Vector 158 Occ=0.000000D+00 E= 6.720679D-01 MO Center= 1.8D-01, -2.7D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.064274 7 C s 188 -12.971560 7 C s 275 12.083902 10 C s 101 11.754193 4 C s 271 -10.827987 10 C s 39 -9.836437 2 C s 358 9.386101 13 C s 43 -7.646241 2 C s 362 -5.837936 13 C s 246 -5.491690 9 F s Vector 159 Occ=0.000000D+00 E= 6.762657D-01 MO Center= -1.7D-01, 4.4D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.780279 10 C s 39 12.607139 2 C s 97 -9.210828 4 C s 101 -6.763621 4 C s 275 5.751287 10 C s 14 -5.702245 1 F s 184 4.947316 7 C s 159 4.505468 6 F s 267 -4.248483 10 C s 43 3.806157 2 C s Vector 160 Occ=0.000000D+00 E= 6.876443D-01 MO Center= -1.9D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.902128 2 C s 275 16.569511 10 C s 358 15.830537 13 C s 101 15.624706 4 C s 184 10.829946 7 C s 271 -9.532050 10 C s 97 -8.920705 4 C s 362 -8.831066 13 C s 43 -7.040502 2 C s 188 -6.616895 7 C s Vector 161 Occ=0.000000D+00 E= 6.978521D-01 MO Center= 2.6D-01, -2.9D-01, -4.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.816263 7 C s 97 21.558035 4 C s 271 20.654025 10 C s 184 -11.227628 7 C s 362 -10.125538 13 C s 304 -8.666157 11 F s 333 -7.989836 12 F s 358 -7.962676 13 C s 101 -7.444391 4 C s 159 -6.239734 6 F s Vector 162 Occ=0.000000D+00 E= 7.110254D-01 MO Center= -1.8D-01, 1.3D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.174429 4 C s 358 -18.096627 13 C s 275 -13.091174 10 C s 43 -10.517747 2 C s 271 8.440888 10 C s 97 6.398683 4 C s 159 -5.678316 6 F s 420 5.557120 15 F s 103 4.596644 4 C py 354 4.273596 13 C s Vector 163 Occ=0.000000D+00 E= 7.293667D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.491055 10 C s 275 15.282929 10 C s 97 14.915559 4 C s 362 -9.218840 13 C s 39 -7.702739 2 C s 188 -6.804494 7 C s 333 5.976734 12 F s 184 4.367323 7 C s 43 4.308184 2 C s 217 -4.108354 8 F s Vector 164 Occ=0.000000D+00 E= 7.534408D-01 MO Center= 3.9D-01, -1.3D-01, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.592705 7 C s 275 -20.027501 10 C s 101 -13.407356 4 C s 39 13.318595 2 C s 43 7.848979 2 C s 184 -7.683221 7 C s 271 -5.464531 10 C s 360 5.396007 13 C py 391 4.921450 14 F s 246 4.536957 9 F s Vector 165 Occ=0.000000D+00 E= 7.665854D-01 MO Center= -2.5D-01, -1.8D-01, -1.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.336610 7 C s 101 16.256581 4 C s 39 -16.004674 2 C s 188 -12.746566 7 C s 358 -12.467612 13 C s 275 11.957887 10 C s 43 -8.095765 2 C s 217 -5.488603 8 F s 180 -5.435074 7 C s 362 -4.842422 13 C s Vector 166 Occ=0.000000D+00 E= 7.859087D-01 MO Center= -9.6D-01, 5.9D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.884107 13 C s 275 -12.064322 10 C s 39 -11.911230 2 C s 188 11.383413 7 C s 271 -10.699216 10 C s 184 7.522184 7 C s 101 -7.197154 4 C s 97 6.770343 4 C s 362 6.195399 13 C s 14 6.135226 1 F s Vector 167 Occ=0.000000D+00 E= 7.992718D-01 MO Center= -2.6D-01, 2.0D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.031784 4 C s 271 -22.073167 10 C s 39 -20.423146 2 C s 358 17.500783 13 C s 275 7.792082 10 C s 93 -5.629029 4 C s 99 5.023887 4 C py 267 4.816872 10 C s 185 4.268647 7 C px 333 4.116238 12 F s Vector 168 Occ=0.000000D+00 E= 8.097675D-01 MO Center= 5.7D-01, 1.0D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.542934 2 C s 271 7.292391 10 C s 275 6.023201 10 C s 362 -4.995590 13 C s 184 -4.179546 7 C s 14 -4.147040 1 F s 186 -3.892250 7 C py 35 -3.850741 2 C s 101 3.334559 4 C s 449 2.917482 16 F s Vector 169 Occ=0.000000D+00 E= 8.261058D-01 MO Center= -9.0D-02, -4.8D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.005420 7 C s 271 -14.370157 10 C s 97 -10.726668 4 C s 101 -8.167809 4 C s 43 7.948287 2 C s 180 -5.611748 7 C s 187 5.369362 7 C pz 358 -5.067609 13 C s 449 4.932509 16 F s 359 4.713796 13 C px Vector 170 Occ=0.000000D+00 E= 8.876316D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.964982 4 C s 275 -6.433828 10 C s 188 -4.060210 7 C s 130 -3.861088 5 F s 185 -3.684987 7 C px 189 3.352081 7 C px 102 3.032656 4 C px 333 2.924180 12 F s 100 2.909002 4 C pz 273 -2.772513 10 C py Vector 171 Occ=0.000000D+00 E= 9.140654D-01 MO Center= -3.1D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.783983 10 C s 97 -11.063951 4 C s 186 -7.654585 7 C py 358 -6.419723 13 C s 100 -5.815735 4 C pz 39 5.626505 2 C s 246 4.934138 9 F s 273 4.709789 10 C py 130 4.407476 5 F s 217 -4.198542 8 F s Vector 172 Occ=0.000000D+00 E= 9.721814D-01 MO Center= -6.6D-01, 3.3D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.840599 2 C s 271 7.109433 10 C s 275 5.198162 10 C s 40 4.716905 2 C px 333 -3.629683 12 F s 101 3.593325 4 C s 98 -3.572274 4 C px 362 -3.558464 13 C s 273 3.071576 10 C py 35 -2.840566 2 C s Vector 173 Occ=0.000000D+00 E= 9.816488D-01 MO Center= -5.1D-01, 2.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.915548 7 C s 275 -6.884305 10 C s 358 -5.738324 13 C s 271 4.645349 10 C s 362 4.040058 13 C s 100 -3.093878 4 C pz 304 -3.102852 11 F s 187 2.746603 7 C pz 272 2.292329 10 C px 184 -2.228858 7 C s Vector 174 Occ=0.000000D+00 E= 9.976251D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.300259 10 C s 362 -4.584471 13 C s 101 4.301685 4 C s 100 3.775433 4 C pz 188 -3.680820 7 C s 159 3.630366 6 F s 186 -3.597979 7 C py 97 2.720248 4 C s 184 -2.278856 7 C s 420 2.261028 15 F s Vector 175 Occ=0.000000D+00 E= 1.027035D+00 MO Center= 5.9D-02, -7.7D-02, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.090326 2 C s 358 -8.160111 13 C s 97 -7.959900 4 C s 272 -5.374221 10 C px 271 5.221216 10 C s 275 4.311031 10 C s 362 -4.329157 13 C s 99 -3.775696 4 C py 359 3.110917 13 C px 449 2.820884 16 F s Vector 176 Occ=0.000000D+00 E= 1.028928D+00 MO Center= -3.4D-01, 2.3D-01, -2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.433545 7 C s 184 6.993675 7 C s 101 -6.697411 4 C s 362 -5.925929 13 C s 97 -4.640355 4 C s 185 -3.987830 7 C px 272 3.796763 10 C px 98 -3.235856 4 C px 189 -3.210416 7 C px 275 3.083602 10 C s Vector 177 Occ=0.000000D+00 E= 1.059644D+00 MO Center= 3.6D-02, -1.2D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.463002 2 C s 101 -6.704151 4 C s 185 -4.748644 7 C px 360 4.141374 13 C py 97 -3.923380 4 C s 186 -3.537219 7 C py 246 3.338962 9 F s 420 -3.349094 15 F s 274 -3.244878 10 C pz 98 -3.045559 4 C px Vector 178 Occ=0.000000D+00 E= 1.077800D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.648173 4 C s 188 -11.201022 7 C s 184 -6.671879 7 C s 97 4.868546 4 C s 100 4.515883 4 C pz 43 -4.110172 2 C s 39 -3.989782 2 C s 273 3.769518 10 C py 42 -3.378591 2 C pz 362 3.100750 13 C s Vector 179 Occ=0.000000D+00 E= 1.110268D+00 MO Center= -5.5D-01, 1.2D-01, -8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.916615 7 C s 271 -7.700770 10 C s 275 -6.358273 10 C s 188 4.889685 7 C s 358 4.527653 13 C s 359 -3.860613 13 C px 449 -3.730036 16 F s 272 3.639741 10 C px 101 -3.537657 4 C s 97 -3.415488 4 C s Vector 180 Occ=0.000000D+00 E= 1.135729D+00 MO Center= 1.7D-02, 6.4D-02, 5.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.979949 4 C s 275 -9.138180 10 C s 97 8.266817 4 C s 271 -6.747849 10 C s 43 -5.532933 2 C s 39 -5.305593 2 C s 186 -4.618708 7 C py 99 4.107607 4 C py 217 -3.432731 8 F s 41 3.326974 2 C py Vector 181 Occ=0.000000D+00 E= 1.147073D+00 MO Center= -5.0D-01, 1.3D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.983664 7 C pz 42 -3.173252 2 C pz 275 -3.026778 10 C s 360 -2.865632 13 C py 246 2.676919 9 F s 72 -2.638331 3 F s 43 2.563685 2 C s 362 2.330317 13 C s 39 2.289046 2 C s 449 2.294646 16 F s Vector 182 Occ=0.000000D+00 E= 1.178723D+00 MO Center= -7.2D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.814714 7 C s 271 -8.761773 10 C s 358 5.145723 13 C s 184 3.751899 7 C s 14 3.434499 1 F s 272 3.451498 10 C px 361 -3.308568 13 C pz 275 -2.907282 10 C s 101 -2.848863 4 C s 42 -2.528375 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190326D+00 MO Center= -4.9D-01, 3.0D-01, 1.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.718938 4 C s 271 9.430919 10 C s 188 -8.724046 7 C s 184 -6.783956 7 C s 358 -5.559379 13 C s 361 4.238006 13 C pz 43 -4.005365 2 C s 42 -3.894115 2 C pz 275 3.273479 10 C s 14 3.163045 1 F s Vector 184 Occ=0.000000D+00 E= 1.205263D+00 MO Center= -3.2D-01, 1.1D-01, -3.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.441000 7 C s 271 -5.992879 10 C s 188 4.701118 7 C s 97 -3.994504 4 C s 39 3.708075 2 C s 358 3.584802 13 C s 187 3.182206 7 C pz 41 -3.037731 2 C py 361 -2.067790 13 C pz 190 2.052098 7 C py Vector 185 Occ=0.000000D+00 E= 1.218639D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.660201 2 C py 271 -5.128316 10 C s 39 -4.502464 2 C s 98 -4.144610 4 C px 184 3.727250 7 C s 99 2.611826 4 C py 10 -2.445124 1 F s 186 2.322801 7 C py 359 2.264996 13 C px 101 -2.233241 4 C s Vector 186 Occ=0.000000D+00 E= 1.243581D+00 MO Center= -7.5D-02, -1.3D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.486059 13 C s 39 5.790889 2 C s 271 -5.812821 10 C s 361 -4.988218 13 C pz 274 -4.197945 10 C pz 184 4.046421 7 C s 43 3.813428 2 C s 99 -3.052326 4 C py 101 -2.651206 4 C s 372 -2.556694 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255702D+00 MO Center= 2.8D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.837920 13 C s 98 3.223795 4 C px 39 3.201226 2 C s 449 -2.778823 16 F s 101 -2.441895 4 C s 275 2.308705 10 C s 359 -2.131167 13 C px 180 -1.973778 7 C s 185 1.979897 7 C px 272 -1.921120 10 C px Vector 188 Occ=0.000000D+00 E= 1.259974D+00 MO Center= -2.2D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.606527 4 C s 188 4.058453 7 C s 184 -3.764855 7 C s 14 3.084962 1 F s 101 -3.009680 4 C s 39 -2.943688 2 C s 333 -2.936935 12 F s 273 2.811078 10 C py 391 2.464215 14 F s 42 -2.298216 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265421D+00 MO Center= 1.5D-01, 2.6D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.179456 7 C s 271 -13.020666 10 C s 97 -8.915576 4 C s 101 5.770349 4 C s 267 4.726835 10 C s 180 -3.960225 7 C s 288 3.614458 10 C dyy 43 -3.517320 2 C s 285 3.159883 10 C dxx 290 3.094417 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286550D+00 MO Center= -6.7D-02, -1.8D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.923687 7 C s 97 3.595332 4 C s 43 3.242955 2 C s 14 3.077525 1 F s 39 -2.799198 2 C s 304 -2.391756 11 F s 242 -2.329540 9 F s 180 2.110601 7 C s 188 -2.106055 7 C s 159 -1.973206 6 F s Vector 191 Occ=0.000000D+00 E= 1.294720D+00 MO Center= -3.7D-02, -6.4D-02, -4.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.022384 10 C s 101 3.970754 4 C s 97 -3.450536 4 C s 188 -3.087436 7 C s 362 -2.943941 13 C s 72 -2.917974 3 F s 159 -2.552200 6 F s 100 -2.277015 4 C pz 42 -2.127755 2 C pz 272 -2.088255 10 C px Vector 192 Occ=0.000000D+00 E= 1.299721D+00 MO Center= 6.9D-01, 9.5D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.204075 10 C s 43 -6.058027 2 C s 101 5.991916 4 C s 362 -5.548911 13 C s 420 3.219545 15 F s 188 -2.658542 7 C s 184 -2.643553 7 C s 97 -2.545118 4 C s 186 -2.450440 7 C py 217 -2.365824 8 F s Vector 193 Occ=0.000000D+00 E= 1.310636D+00 MO Center= 1.6D-01, -2.3D-01, -3.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.463518 10 C s 391 2.441949 14 F s 98 -2.222587 4 C px 72 2.209603 3 F s 101 2.205132 4 C s 185 -2.180424 7 C px 97 2.087240 4 C s 449 -1.984821 16 F s 242 1.776587 9 F s 199 -1.700066 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315582D+00 MO Center= 2.8D-01, -6.6D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.374360 10 C s 362 -8.368975 13 C s 43 -4.678062 2 C s 358 3.959068 13 C s 101 3.612682 4 C s 184 -3.469098 7 C s 246 -2.949123 9 F s 271 -2.549606 10 C s 203 2.390012 7 C dzz 365 2.309731 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321288D+00 MO Center= -2.9D-01, 4.8D-01, 1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.672012 10 C s 188 -4.625025 7 C s 358 -4.198324 13 C s 97 -4.054654 4 C s 43 3.483409 2 C s 329 -3.384099 12 F s 362 3.041377 13 C s 274 2.561500 10 C pz 184 2.483336 7 C s 101 -2.407664 4 C s Vector 196 Occ=0.000000D+00 E= 1.324110D+00 MO Center= -2.1D-01, -1.4D-01, -6.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.676602 4 C px 188 3.380075 7 C s 185 3.306321 7 C px 217 -3.075717 8 F s 184 -2.974299 7 C s 39 2.316319 2 C s 68 2.207516 3 F s 274 2.023000 10 C pz 420 -1.974863 15 F s 187 1.776138 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332671D+00 MO Center= 2.9D-01, 1.1D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.223684 2 C s 101 -8.911165 4 C s 39 -4.361854 2 C s 188 -3.872042 7 C s 184 3.661961 7 C s 159 2.737437 6 F s 275 2.641319 10 C s 103 -2.471779 4 C py 271 -2.381069 10 C s 97 -2.366034 4 C s Vector 198 Occ=0.000000D+00 E= 1.342012D+00 MO Center= 1.1D-01, -1.4D-02, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.305634 4 C s 184 9.757650 7 C s 97 -8.993996 4 C s 188 -6.067046 7 C s 358 -5.425440 13 C s 43 -4.353851 2 C s 93 2.710165 4 C s 98 -2.494708 4 C px 180 -2.388584 7 C s 116 2.286790 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343562D+00 MO Center= -1.2D-01, 8.2D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.708045 13 C s 97 7.039056 4 C s 188 -7.040202 7 C s 39 -6.078703 2 C s 101 5.926611 4 C s 271 -5.434777 10 C s 43 -4.830179 2 C s 449 -3.652624 16 F s 278 -3.572431 10 C pz 275 -3.265971 10 C s Vector 200 Occ=0.000000D+00 E= 1.350041D+00 MO Center= -6.0D-01, -3.8D-02, -4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.160777 10 C s 275 -6.379389 10 C s 101 5.797694 4 C s 97 -3.104954 4 C s 43 -2.800049 2 C s 267 -2.245157 10 C s 242 2.186779 9 F s 184 -2.148966 7 C s 362 2.084150 13 C s 416 1.962531 15 F s Vector 201 Occ=0.000000D+00 E= 1.355692D+00 MO Center= 1.6D-01, 6.4D-02, 3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.751662 7 C s 184 -7.663324 7 C s 275 -6.276710 10 C s 271 5.408912 10 C s 362 -3.625188 13 C s 97 3.452169 4 C s 274 -3.303931 10 C pz 278 2.931985 10 C pz 43 -2.839396 2 C s 187 -2.680705 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359471D+00 MO Center= -1.8D-01, -4.6D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.494974 7 C s 362 -5.943578 13 C s 101 -5.365441 4 C s 43 4.155345 2 C s 39 3.970927 2 C s 213 3.426596 8 F s 217 -3.321508 8 F s 271 2.699815 10 C s 191 2.603814 7 C pz 391 2.315147 14 F s Vector 203 Occ=0.000000D+00 E= 1.365533D+00 MO Center= 1.2D-01, 9.1D-02, 2.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.010172 2 C s 101 -10.323548 4 C s 362 -9.126006 13 C s 275 8.750827 10 C s 103 -4.587046 4 C py 278 3.235353 10 C pz 188 -2.932310 7 C s 45 -2.834438 2 C py 387 -2.750163 14 F s 391 2.629389 14 F s Vector 204 Occ=0.000000D+00 E= 1.372541D+00 MO Center= -1.1D-02, 1.1D-01, -2.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.875110 4 C s 188 -9.801226 7 C s 275 9.781335 10 C s 362 -7.556471 13 C s 43 -6.527272 2 C s 97 -4.615858 4 C s 184 3.777921 7 C s 271 -3.396427 10 C s 189 2.976968 7 C px 39 -2.932453 2 C s Vector 205 Occ=0.000000D+00 E= 1.379307D+00 MO Center= 3.9D-01, 2.1D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.214609 10 C s 101 -8.795482 4 C s 188 -6.215664 7 C s 189 -4.711333 7 C px 271 -3.779111 10 C s 191 -3.560292 7 C pz 97 3.157168 4 C s 276 -3.019897 10 C px 278 -2.979541 10 C pz 102 -2.472222 4 C px Vector 206 Occ=0.000000D+00 E= 1.384531D+00 MO Center= 4.6D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.469131 10 C s 188 -6.596795 7 C s 362 -5.639682 13 C s 43 5.022794 2 C s 358 -3.502731 13 C s 300 3.329631 11 F s 387 2.297649 14 F s 272 -2.158498 10 C px 97 -2.142805 4 C s 42 1.955206 2 C pz Vector 207 Occ=0.000000D+00 E= 1.387176D+00 MO Center= -1.4D-02, 2.8D-01, 7.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.892739 4 C s 362 -4.541755 13 C s 188 -4.474337 7 C s 184 3.996271 7 C s 358 3.442248 13 C s 97 2.639566 4 C s 43 -2.451088 2 C s 189 2.437393 7 C px 126 2.275878 5 F s 242 -2.163279 9 F s Vector 208 Occ=0.000000D+00 E= 1.392015D+00 MO Center= -2.1D-03, 4.1D-01, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.449855 7 C s 275 -15.611025 10 C s 101 -8.928208 4 C s 362 6.745459 13 C s 39 -5.326918 2 C s 97 4.378070 4 C s 102 -3.890441 4 C px 300 -3.281731 11 F s 43 -3.246526 2 C s 14 2.277612 1 F s Vector 209 Occ=0.000000D+00 E= 1.396055D+00 MO Center= -7.0D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.712496 7 C s 101 -11.015141 4 C s 184 7.305906 7 C s 358 -7.005671 13 C s 275 -4.109695 10 C s 274 3.505714 10 C pz 102 -3.097103 4 C px 278 2.683163 10 C pz 445 2.692029 16 F s 189 -2.174419 7 C px Vector 210 Occ=0.000000D+00 E= 1.409155D+00 MO Center= 1.6D-01, 1.3D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.733267 4 C s 275 -17.275807 10 C s 362 6.679305 13 C s 189 5.981287 7 C px 271 5.072181 10 C s 358 -5.038953 13 C s 184 -4.726646 7 C s 43 -4.503569 2 C s 191 3.869254 7 C pz 277 3.829349 10 C py Vector 211 Occ=0.000000D+00 E= 1.413355D+00 MO Center= -4.8D-01, 9.4D-01, -3.4D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.604648 2 C s 362 -4.778143 13 C s 43 -4.711632 2 C s 275 4.726821 10 C s 188 3.665549 7 C s 416 -3.144366 15 F s 10 -3.048860 1 F s 14 3.040855 1 F s 97 -3.009688 4 C s 99 -2.439993 4 C py Vector 212 Occ=0.000000D+00 E= 1.419763D+00 MO Center= 7.9D-01, -2.2D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.207392 7 C s 275 -17.542337 10 C s 362 4.852214 13 C s 101 -3.863467 4 C s 191 3.490274 7 C pz 278 2.644486 10 C pz 277 2.416521 10 C py 276 2.404021 10 C px 271 -2.174738 10 C s 213 1.647989 8 F s Vector 213 Occ=0.000000D+00 E= 1.426385D+00 MO Center= -2.1D-02, -4.4D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.235441 10 C s 362 -8.866494 13 C s 188 -5.183393 7 C s 271 -4.762550 10 C s 43 4.706311 2 C s 358 4.360452 13 C s 278 4.304062 10 C pz 97 3.838234 4 C s 213 -2.925631 8 F s 103 -2.777042 4 C py Vector 214 Occ=0.000000D+00 E= 1.430611D+00 MO Center= -3.8D-01, 6.6D-02, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.906251 7 C s 275 -20.732128 10 C s 101 -20.574447 4 C s 102 -4.756122 4 C px 278 4.463696 10 C pz 190 4.295212 7 C py 191 4.238819 7 C pz 43 4.149770 2 C s 246 -4.038993 9 F s 276 3.171259 10 C px Vector 215 Occ=0.000000D+00 E= 1.437185D+00 MO Center= 3.3D-01, -2.5D-01, 2.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.109844 7 C s 101 -13.634144 4 C s 358 -5.804507 13 C s 97 5.566415 4 C s 43 5.043051 2 C s 271 -3.713683 10 C s 362 -3.684376 13 C s 361 -3.015838 13 C pz 275 -2.705758 10 C s 416 2.382902 15 F s Vector 216 Occ=0.000000D+00 E= 1.443084D+00 MO Center= -5.8D-01, 2.0D-01, 1.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.147676 7 C s 43 -9.156606 2 C s 184 -5.831060 7 C s 39 -4.557542 2 C s 103 3.979836 4 C py 189 -3.418493 7 C px 360 -3.177829 13 C py 99 -3.099654 4 C py 102 -2.665232 4 C px 41 -2.638381 2 C py Vector 217 Occ=0.000000D+00 E= 1.459115D+00 MO Center= -1.3D-01, 1.5D-01, 7.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.089309 2 C s 101 -5.705609 4 C s 188 4.314452 7 C s 271 4.064858 10 C s 72 -2.958000 3 F s 362 2.815695 13 C s 387 2.741599 14 F s 333 -2.601372 12 F s 184 -2.461875 7 C s 304 -2.439542 11 F s Vector 218 Occ=0.000000D+00 E= 1.464784D+00 MO Center= 9.8D-02, 3.4D-01, -5.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.455393 13 C s 188 -8.246072 7 C s 275 -7.635873 10 C s 271 7.569375 10 C s 43 6.505343 2 C s 278 -3.957456 10 C pz 101 -2.955990 4 C s 365 -2.691101 13 C pz 449 -2.527931 16 F s 130 2.460526 5 F s Vector 219 Occ=0.000000D+00 E= 1.466673D+00 MO Center= 3.8D-02, 5.3D-02, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.792382 4 C s 188 -8.863058 7 C s 39 -5.930327 2 C s 97 4.818503 4 C s 189 3.813191 7 C px 126 3.144470 5 F s 43 -3.062777 2 C s 130 -2.971144 5 F s 102 2.698095 4 C px 274 -2.654047 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482540D+00 MO Center= -4.5D-01, 3.7D-01, -2.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.217930 10 C s 101 7.598411 4 C s 362 -6.870911 13 C s 184 -6.540069 7 C s 130 -4.276693 5 F s 358 3.763719 13 C s 333 -3.714127 12 F s 159 -3.329986 6 F s 43 -3.237799 2 C s 329 3.217218 12 F s Vector 221 Occ=0.000000D+00 E= 1.487869D+00 MO Center= 1.1D-01, -2.1D-01, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.949236 4 C s 358 5.332602 13 C s 362 -4.036770 13 C s 271 -3.930344 10 C s 188 3.426556 7 C s 246 -3.255310 9 F s 387 -3.002232 14 F s 274 -2.706773 10 C pz 184 -2.692687 7 C s 191 2.588815 7 C pz Vector 222 Occ=0.000000D+00 E= 1.497909D+00 MO Center= -3.8D-01, 1.7D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.074064 10 C s 43 -6.208100 2 C s 362 -5.710993 13 C s 101 -4.296515 4 C s 39 -4.001835 2 C s 97 -3.806421 4 C s 271 3.420144 10 C s 358 -3.431071 13 C s 188 3.219241 7 C s 68 -3.150508 3 F s Vector 223 Occ=0.000000D+00 E= 1.501416D+00 MO Center= -2.3D-02, 4.3D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.490603 10 C s 101 -13.664675 4 C s 362 -10.574405 13 C s 39 8.863827 2 C s 43 6.703341 2 C s 304 -4.987790 11 F s 185 4.786143 7 C px 276 -4.434906 10 C px 97 4.266520 4 C s 333 -3.992377 12 F s Vector 224 Occ=0.000000D+00 E= 1.509902D+00 MO Center= 3.4D-01, -2.4D-01, 5.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.140097 13 C s 188 8.258314 7 C s 275 -6.888865 10 C s 420 -4.089796 15 F s 391 -3.998858 14 F s 354 -3.602988 13 C s 359 3.565779 13 C px 184 3.320822 7 C s 39 3.300999 2 C s 445 3.098945 16 F s Vector 225 Occ=0.000000D+00 E= 1.516821D+00 MO Center= -6.7D-01, -2.0D-01, -4.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.009974 4 C s 43 -10.822006 2 C s 358 8.270598 13 C s 39 6.065044 2 C s 362 -4.689415 13 C s 130 -4.159098 5 F s 217 -4.049426 8 F s 72 -3.201552 3 F s 449 -3.141344 16 F s 102 3.080936 4 C px Vector 226 Occ=0.000000D+00 E= 1.540957D+00 MO Center= 1.5D-01, -1.5D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.841588 10 C s 101 -12.609360 4 C s 362 -6.748628 13 C s 271 6.171576 10 C s 358 4.999820 13 C s 97 -4.679990 4 C s 43 4.310511 2 C s 189 -4.038433 7 C px 391 -3.750230 14 F s 130 3.601170 5 F s Vector 227 Occ=0.000000D+00 E= 1.542454D+00 MO Center= -1.0D-01, 3.0D-01, -4.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.041260 4 C s 275 17.335603 10 C s 188 -14.729276 7 C s 43 -14.035253 2 C s 362 -9.573908 13 C s 97 -7.989179 4 C s 358 -6.571669 13 C s 184 6.388402 7 C s 333 -5.566126 12 F s 130 -4.852102 5 F s Vector 228 Occ=0.000000D+00 E= 1.545363D+00 MO Center= -3.4D-01, 8.9D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.434780 10 C s 188 -13.149585 7 C s 101 8.321948 4 C s 271 -8.292114 10 C s 358 7.842082 13 C s 39 -7.329040 2 C s 184 6.678628 7 C s 362 -5.938255 13 C s 97 4.158264 4 C s 43 -3.801392 2 C s Vector 229 Occ=0.000000D+00 E= 1.557217D+00 MO Center= 4.0D-01, -3.3D-02, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.770952 7 C s 362 -6.177191 13 C s 271 -4.860758 10 C s 275 4.805974 10 C s 184 -4.263784 7 C s 43 -3.691817 2 C s 97 -3.588410 4 C s 217 -2.553732 8 F s 290 2.428118 10 C dzz 40 2.205259 2 C px Vector 230 Occ=0.000000D+00 E= 1.581758D+00 MO Center= -5.7D-01, 2.6D-01, -4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.010365 2 C s 101 -15.461729 4 C s 43 12.024741 2 C s 246 4.386652 9 F s 97 4.203254 4 C s 358 -4.211827 13 C s 35 -4.173472 2 C s 275 3.581105 10 C s 58 -3.433459 2 C dzz 103 -3.127668 4 C py Vector 231 Occ=0.000000D+00 E= 1.583167D+00 MO Center= -3.1D-01, -2.2D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.876627 4 C s 358 -10.412468 13 C s 43 -6.792836 2 C s 271 -6.794683 10 C s 97 5.884745 4 C s 188 -4.438170 7 C s 275 -4.143216 10 C s 184 3.843508 7 C s 333 3.645730 12 F s 39 3.535408 2 C s Vector 232 Occ=0.000000D+00 E= 1.590850D+00 MO Center= 4.6D-01, -2.5D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.445317 7 C s 101 -11.975976 4 C s 362 -10.138634 13 C s 275 8.750048 10 C s 217 -6.278051 8 F s 184 6.190808 7 C s 333 -5.518277 12 F s 246 -5.219227 9 F s 39 4.780146 2 C s 271 4.650348 10 C s Vector 233 Occ=0.000000D+00 E= 1.609171D+00 MO Center= 5.2D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.924752 10 C s 97 -9.555518 4 C s 43 -5.465696 2 C s 358 4.870373 13 C s 184 -4.683020 7 C s 188 4.599554 7 C s 333 -3.851406 12 F s 275 -3.721855 10 C s 362 3.068381 13 C s 101 2.691271 4 C s Vector 234 Occ=0.000000D+00 E= 1.616500D+00 MO Center= -2.4D-01, 8.0D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.541032 4 C s 271 -13.553007 10 C s 275 -11.423198 10 C s 358 -10.687075 13 C s 101 9.518976 4 C s 43 -4.631682 2 C s 333 4.596284 12 F s 187 4.131368 7 C pz 93 -4.090186 4 C s 130 -3.968555 5 F s Vector 235 Occ=0.000000D+00 E= 1.623918D+00 MO Center= 1.1D-01, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.046184 7 C s 101 10.032613 4 C s 39 -8.027440 2 C s 180 -7.690384 7 C s 43 -7.330715 2 C s 198 -6.052902 7 C dxx 275 6.021924 10 C s 246 -5.950729 9 F s 358 -5.846186 13 C s 217 -5.413608 8 F s Vector 236 Occ=0.000000D+00 E= 1.646313D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.449869 13 C s 271 -12.024849 10 C s 97 11.266866 4 C s 101 8.274469 4 C s 43 -6.544826 2 C s 39 6.056317 2 C s 275 -5.796043 10 C s 354 -4.849592 13 C s 362 4.389633 13 C s 375 -3.970308 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.664891D+00 MO Center= 4.3D-01, 2.9D-02, -5.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.841041 7 C s 188 12.266635 7 C s 101 -9.999502 4 C s 358 -6.791246 13 C s 97 -5.326088 4 C s 275 -5.168830 10 C s 43 4.996220 2 C s 180 -4.311702 7 C s 203 -3.693835 7 C dzz 217 -3.403875 8 F s Vector 238 Occ=0.000000D+00 E= 1.665815D+00 MO Center= -5.8D-03, -2.9D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.583321 7 C s 275 -10.458582 10 C s 358 -10.404855 13 C s 188 9.188998 7 C s 39 -7.259435 2 C s 97 -7.245581 4 C s 271 -6.535405 10 C s 362 5.005224 13 C s 180 -4.916899 7 C s 201 -4.429268 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694444D+00 MO Center= 2.8D-03, -1.6D-01, 9.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.977702 10 C s 97 20.070052 4 C s 358 -20.062147 13 C s 101 9.293744 4 C s 39 -9.108555 2 C s 275 7.170822 10 C s 267 -6.618234 10 C s 184 -5.744885 7 C s 159 -5.415988 6 F s 43 -5.207156 2 C s Vector 240 Occ=0.000000D+00 E= 1.710219D+00 MO Center= -1.5D-01, 3.2D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.628354 2 C s 97 -13.150412 4 C s 358 -10.545431 13 C s 43 5.982132 2 C s 35 -4.931602 2 C s 272 -4.907041 10 C px 40 4.749446 2 C px 184 -4.663151 7 C s 188 -4.599069 7 C s 186 -4.546884 7 C py Vector 241 Occ=0.000000D+00 E= 1.750293D+00 MO Center= -2.0D-01, 3.9D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.278401 4 C s 39 19.057841 2 C s 271 13.541392 10 C s 101 9.441527 4 C s 358 -8.229915 13 C s 275 -7.602626 10 C s 35 -6.051789 2 C s 93 5.023775 4 C s 53 -4.559196 2 C dxx 56 -3.700072 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771400D+00 MO Center= 9.3D-02, -3.0D-01, 2.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.458902 7 C s 271 -13.403114 10 C s 358 11.520276 13 C s 97 -10.640286 4 C s 188 -10.430325 7 C s 275 5.550446 10 C s 180 -5.504240 7 C s 198 -3.962947 7 C dxx 213 -3.893746 8 F s 203 -3.669118 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.793046D+00 MO Center= -1.9D-01, 2.1D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.931335 10 C s 184 -4.314402 7 C s 242 3.225991 9 F s 304 -3.052729 11 F s 126 -3.034680 5 F s 100 2.797634 4 C pz 213 -2.719103 8 F s 387 -2.704667 14 F s 267 -2.652619 10 C s 186 -2.433673 7 C py Vector 244 Occ=0.000000D+00 E= 1.829405D+00 MO Center= -2.2D-01, 3.9D-01, 6.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.686046 2 C s 271 6.537300 10 C s 97 5.530070 4 C s 184 4.676135 7 C s 242 -3.334056 9 F s 445 -3.100861 16 F s 187 -2.792061 7 C pz 329 -2.545220 12 F s 10 -2.527401 1 F s 68 -2.395843 3 F s Vector 245 Occ=0.000000D+00 E= 1.958215D+00 MO Center= 1.1D-02, -1.5D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.799198 7 C s 275 -4.766865 10 C s 97 -3.754241 4 C s 39 2.874507 2 C s 101 -2.693850 4 C s 358 -2.260870 13 C s 449 1.394860 16 F s 276 1.058420 10 C px 271 1.024795 10 C s 191 0.971467 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975523D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.562932 4 C s 39 -4.197863 2 C s 184 -3.106706 7 C s 275 2.222798 10 C s 362 -1.983693 13 C s 188 1.906802 7 C s 271 1.774713 10 C s 43 -1.308423 2 C s 185 1.284176 7 C px 93 -1.154386 4 C s Vector 247 Occ=0.000000D+00 E= 1.991544D+00 MO Center= 2.8D-01, -2.6D-04, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.974442 2 C s 97 -3.262548 4 C s 188 -1.929455 7 C s 43 1.916927 2 C s 358 1.710754 13 C s 189 1.406019 7 C px 40 1.390001 2 C px 35 -1.218300 2 C s 246 1.180682 9 F s 14 -1.012106 1 F s Vector 248 Occ=0.000000D+00 E= 2.001834D+00 MO Center= 8.9D-03, 3.5D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.428814 2 C s 188 -3.114622 7 C s 184 -2.224120 7 C s 97 -1.880935 4 C s 271 1.861357 10 C s 358 -1.792804 13 C s 14 -1.616869 1 F s 100 1.519980 4 C pz 101 1.443742 4 C s 273 -1.439712 10 C py Vector 249 Occ=0.000000D+00 E= 2.009913D+00 MO Center= 2.7D-02, -7.6D-02, 5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.031281 10 C s 101 3.719002 4 C s 188 -3.736773 7 C s 97 -2.289745 4 C s 43 -1.862732 2 C s 39 1.399532 2 C s 126 1.323160 5 F s 362 -1.132307 13 C s 445 1.112991 16 F s 100 -1.056359 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028598D+00 MO Center= -4.4D-01, -8.2D-02, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.773333 4 C s 39 4.428069 2 C s 187 2.310376 7 C pz 188 2.043196 7 C s 272 1.490537 10 C px 275 1.493950 10 C s 274 1.429499 10 C pz 93 1.341935 4 C s 184 1.190890 7 C s 242 1.133939 9 F s Vector 251 Occ=0.000000D+00 E= 2.036956D+00 MO Center= 6.1D-01, -1.2D-01, 9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.302794 4 C s 39 -2.930555 2 C s 184 -2.573363 7 C s 358 -2.462142 13 C s 43 -2.447925 2 C s 188 -2.460098 7 C s 97 2.356835 4 C s 360 1.695004 13 C py 449 -1.567532 16 F s 391 1.530542 14 F s Vector 252 Occ=0.000000D+00 E= 2.043974D+00 MO Center= 7.5D-01, -2.0D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.751254 2 C s 184 -2.261692 7 C s 272 2.005243 10 C px 275 -1.950050 10 C s 300 -1.945960 11 F s 362 1.920388 13 C s 329 -1.878960 12 F s 358 1.813312 13 C s 97 1.796676 4 C s 359 -1.653259 13 C px Vector 253 Occ=0.000000D+00 E= 2.054009D+00 MO Center= 6.6D-02, 3.7D-02, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.823111 7 C s 362 -4.417912 13 C s 275 3.163357 10 C s 43 -2.808315 2 C s 39 2.470085 2 C s 184 2.363083 7 C s 358 1.874217 13 C s 333 -1.808668 12 F s 217 -1.632642 8 F s 271 1.596030 10 C s Vector 254 Occ=0.000000D+00 E= 2.063981D+00 MO Center= 7.7D-02, -2.2D-01, -5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.683096 10 C s 97 -4.103643 4 C s 271 2.995622 10 C s 101 -2.893879 4 C s 188 -2.509403 7 C s 39 1.684894 2 C s 43 1.670598 2 C s 358 -1.604420 13 C s 184 -1.412559 7 C s 191 -1.400826 7 C pz Vector 255 Occ=0.000000D+00 E= 2.073619D+00 MO Center= -2.6D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.569812 13 C s 101 4.127848 4 C s 362 -3.728065 13 C s 39 2.732741 2 C s 274 -2.667562 10 C pz 97 -2.558183 4 C s 184 -2.334351 7 C s 271 -1.598398 10 C s 189 1.559704 7 C px 278 1.480979 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086210D+00 MO Center= 7.9D-02, 4.5D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.823264 7 C s 43 -3.962916 2 C s 184 3.367381 7 C s 14 2.440840 1 F s 271 -2.354068 10 C s 39 -2.292981 2 C s 97 2.218003 4 C s 101 2.159725 4 C s 217 -1.611482 8 F s 358 1.512284 13 C s Vector 257 Occ=0.000000D+00 E= 2.091129D+00 MO Center= 4.9D-01, -4.0D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.295766 2 C s 358 5.097978 13 C s 188 -4.824564 7 C s 101 4.088932 4 C s 184 -3.413170 7 C s 97 2.808990 4 C s 35 -1.731721 2 C s 271 -1.676545 10 C s 354 -1.509112 13 C s 43 -1.488440 2 C s Vector 258 Occ=0.000000D+00 E= 2.100532D+00 MO Center= 2.4D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.599993 10 C s 97 3.865761 4 C s 358 2.298430 13 C s 101 -2.039886 4 C s 189 -1.993071 7 C px 213 -1.896424 8 F s 362 -1.760086 13 C s 271 -1.709932 10 C s 185 1.472344 7 C px 304 -1.476366 11 F s Vector 259 Occ=0.000000D+00 E= 2.112479D+00 MO Center= -4.6D-01, -1.0D-01, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.992085 7 C s 101 -6.730800 4 C s 271 -5.919224 10 C s 39 4.358258 2 C s 184 -4.121593 7 C s 275 -2.882203 10 C s 99 -2.376376 4 C py 98 1.987932 4 C px 102 -1.946795 4 C px 41 -1.568581 2 C py Vector 260 Occ=0.000000D+00 E= 2.116569D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.894866 4 C s 39 4.348323 2 C s 184 -3.455471 7 C s 188 -3.044993 7 C s 271 -2.849992 10 C s 101 2.484980 4 C s 130 -1.861946 5 F s 35 -1.639360 2 C s 185 1.275715 7 C px 93 -1.225194 4 C s Vector 261 Occ=0.000000D+00 E= 2.135455D+00 MO Center= -6.0D-01, 3.9D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.636407 4 C s 275 3.885057 10 C s 271 2.759848 10 C s 184 -2.548028 7 C s 188 -2.050548 7 C s 93 -1.845940 4 C s 358 -1.602138 13 C s 126 -1.548261 5 F s 100 1.497670 4 C pz 116 -1.396742 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147662D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.248994 13 C s 184 -6.736536 7 C s 275 -2.886634 10 C s 362 2.735878 13 C s 274 -2.659187 10 C pz 39 -2.572977 2 C s 185 -2.434763 7 C px 354 -2.420443 13 C s 97 -2.171114 4 C s 217 1.885225 8 F s Vector 263 Occ=0.000000D+00 E= 2.181777D+00 MO Center= -5.8D-01, 3.1D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.947572 7 C s 271 -6.384956 10 C s 97 -3.328645 4 C s 188 3.310009 7 C s 358 3.277454 13 C s 329 1.772723 12 F s 246 -1.697728 9 F s 98 -1.556868 4 C px 361 -1.444525 13 C pz 267 1.281285 10 C s Vector 264 Occ=0.000000D+00 E= 2.202085D+00 MO Center= 4.0D-01, 5.6D-02, -4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.856848 10 C s 39 5.023867 2 C s 97 -4.903258 4 C s 333 -3.173849 12 F s 186 -3.035269 7 C py 267 -2.649465 10 C s 273 2.425149 10 C py 275 2.421631 10 C s 329 -1.848884 12 F s 362 -1.787504 13 C s Vector 265 Occ=0.000000D+00 E= 2.221425D+00 MO Center= -6.7D-01, 4.6D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.432318 4 C s 39 -5.067383 2 C s 188 4.033794 7 C s 362 -2.980921 13 C s 43 -2.785219 2 C s 101 2.486988 4 C s 93 -2.156735 4 C s 35 1.875429 2 C s 130 -1.794724 5 F s 217 -1.797293 8 F s Vector 266 Occ=0.000000D+00 E= 2.236567D+00 MO Center= -3.0D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.885949 10 C s 184 -4.159128 7 C s 39 -3.582978 2 C s 101 2.315499 4 C s 304 -2.246957 11 F s 275 2.234576 10 C s 97 1.723687 4 C s 42 -1.602762 2 C pz 362 -1.526927 13 C s 188 -1.465835 7 C s Vector 267 Occ=0.000000D+00 E= 2.280331D+00 MO Center= 1.1D-01, -3.4D-01, 9.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.315636 7 C s 358 -7.569164 13 C s 101 4.568505 4 C s 97 -3.754032 4 C s 180 -3.122641 7 C s 213 -2.417391 8 F s 217 -2.227439 8 F s 43 -2.205439 2 C s 186 -2.014816 7 C py 198 -2.018885 7 C dxx Vector 268 Occ=0.000000D+00 E= 2.293485D+00 MO Center= 7.1D-02, -2.7D-01, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.942086 10 C s 184 -10.318334 7 C s 275 -4.223963 10 C s 187 -3.534328 7 C pz 188 3.172459 7 C s 267 -2.936583 10 C s 43 -2.724119 2 C s 358 -2.459380 13 C s 272 -2.393841 10 C px 180 2.244097 7 C s Vector 269 Occ=0.000000D+00 E= 2.318689D+00 MO Center= 2.4D-01, 7.1D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.328372 10 C s 275 4.754976 10 C s 184 4.134224 7 C s 358 3.298383 13 C s 242 -2.818856 9 F s 39 -2.424260 2 C s 362 -2.039710 13 C s 187 -1.945493 7 C pz 333 -1.903046 12 F s 246 -1.862130 9 F s Vector 270 Occ=0.000000D+00 E= 2.330108D+00 MO Center= -1.5D-01, 3.0D-02, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.900775 13 C s 184 4.781590 7 C s 39 -3.796025 2 C s 272 2.719006 10 C px 100 2.410205 4 C pz 304 -2.288911 11 F s 186 1.787137 7 C py 246 -1.704635 9 F s 300 -1.705895 11 F s 159 1.669378 6 F s Vector 271 Occ=0.000000D+00 E= 2.337964D+00 MO Center= 3.3D-02, 1.8D-01, -5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.856595 4 C s 184 -12.205070 7 C s 188 7.485276 7 C s 275 -4.826089 10 C s 101 -4.180185 4 C s 93 -3.189828 4 C s 271 2.946869 10 C s 180 2.909687 7 C s 186 -1.913442 7 C py 98 1.872798 4 C px Vector 272 Occ=0.000000D+00 E= 2.388856D+00 MO Center= 1.0D-01, -4.1D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.640629 10 C s 184 4.925909 7 C s 97 -3.367008 4 C s 101 -2.686464 4 C s 358 -2.638833 13 C s 100 -2.221578 4 C pz 267 -2.136050 10 C s 43 1.859919 2 C s 359 1.859713 13 C px 126 1.614217 5 F s Vector 273 Occ=0.000000D+00 E= 2.412922D+00 MO Center= 2.9D-01, 1.8D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.283982 7 C s 97 2.240632 4 C s 275 -1.745725 10 C s 101 -1.505517 4 C s 184 -1.343249 7 C s 329 -0.923147 12 F s 360 0.863478 13 C py 271 0.829303 10 C s 391 0.810467 14 F s 93 -0.794619 4 C s Vector 274 Occ=0.000000D+00 E= 2.426015D+00 MO Center= 2.1D-02, 1.9D-02, -1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.054121 10 C s 358 -4.842358 13 C s 184 -3.449362 7 C s 361 2.003629 13 C pz 272 -1.915331 10 C px 186 -1.783743 7 C py 275 -1.426936 10 C s 329 -1.067484 12 F s 391 1.008878 14 F s 387 0.969460 14 F s Vector 275 Occ=0.000000D+00 E= 2.444952D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.380785 4 C s 184 3.920593 7 C s 271 2.709612 10 C s 159 -1.819244 6 F s 275 1.742782 10 C s 43 -1.597168 2 C s 213 -1.510648 8 F s 100 -1.445489 4 C pz 155 -1.379346 6 F s 101 1.293329 4 C s Vector 276 Occ=0.000000D+00 E= 2.459681D+00 MO Center= -8.2D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.393670 10 C s 97 -2.402991 4 C s 188 2.387581 7 C s 184 -1.931054 7 C s 187 -1.925829 7 C pz 39 -1.675611 2 C s 267 -1.438205 10 C s 273 -1.390407 10 C py 185 -1.372560 7 C px 101 -1.225733 4 C s Vector 277 Occ=0.000000D+00 E= 2.501361D+00 MO Center= 9.9D-02, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.192793 7 C s 39 -3.316304 2 C s 186 1.829065 7 C py 362 1.801706 13 C s 274 1.453681 10 C pz 358 -1.418018 13 C s 101 -1.234189 4 C s 272 1.234870 10 C px 271 1.179801 10 C s 189 -1.117071 7 C px Vector 278 Occ=0.000000D+00 E= 2.525753D+00 MO Center= -1.0D-02, -1.7D-01, 4.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.065577 10 C s 188 2.919619 7 C s 98 2.122919 4 C px 97 2.106322 4 C s 358 2.061336 13 C s 100 -1.995093 4 C pz 43 -1.857683 2 C s 362 -1.811699 13 C s 39 -1.682222 2 C s 304 -1.689740 11 F s Vector 279 Occ=0.000000D+00 E= 2.539046D+00 MO Center= -3.0D-01, 2.9D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.041507 7 C s 100 2.939204 4 C pz 273 -2.653869 10 C py 126 -2.394026 5 F s 42 2.337001 2 C pz 14 -2.052411 1 F s 358 -2.034731 13 C s 333 2.004957 12 F s 159 1.757760 6 F s 10 -1.639453 1 F s Vector 280 Occ=0.000000D+00 E= 2.555308D+00 MO Center= -4.0D-01, 4.0D-01, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.445224 4 C s 184 5.773904 7 C s 358 -4.302931 13 C s 43 -4.027515 2 C s 275 3.986997 10 C s 362 -3.757780 13 C s 271 2.720540 10 C s 217 -2.541880 8 F s 97 2.104671 4 C s 159 -2.031950 6 F s Vector 281 Occ=0.000000D+00 E= 2.572283D+00 MO Center= -2.6D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.172861 10 C s 97 2.390816 4 C s 362 -2.074197 13 C s 358 1.743897 13 C s 273 1.677258 10 C py 14 -1.557742 1 F s 42 1.530752 2 C pz 246 -1.341688 9 F s 187 -1.331905 7 C pz 242 -1.242463 9 F s Vector 282 Occ=0.000000D+00 E= 2.585554D+00 MO Center= 5.6D-01, -2.0D-01, 8.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.344079 7 C s 97 -5.507888 4 C s 271 3.855793 10 C s 360 3.369855 13 C py 387 2.872876 14 F s 272 -2.506863 10 C px 329 -2.473088 12 F s 391 2.407644 14 F s 275 -2.335921 10 C s 362 2.290360 13 C s Vector 283 Occ=0.000000D+00 E= 2.600057D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.289539 13 C px 416 -3.446959 15 F s 39 3.223320 2 C s 445 2.556483 16 F s 275 2.539070 10 C s 420 -2.540704 15 F s 449 2.092104 16 F s 97 -1.926105 4 C s 362 -1.813460 13 C s 374 1.813499 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.633136D+00 MO Center= 5.5D-01, -2.4D-01, 8.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.175867 7 C s 271 -4.954106 10 C s 188 3.237372 7 C s 358 -3.017730 13 C s 275 -2.967343 10 C s 187 2.895413 7 C pz 360 2.757762 13 C py 272 2.437291 10 C px 97 2.361440 4 C s 217 -2.135823 8 F s Vector 285 Occ=0.000000D+00 E= 2.649980D+00 MO Center= 5.7D-01, -1.5D-01, 1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.074494 7 C s 358 -4.283551 13 C s 97 -3.480882 4 C s 272 -2.834630 10 C px 300 2.826448 11 F s 100 -2.681414 4 C pz 273 2.377793 10 C py 187 2.105316 7 C pz 304 1.902692 11 F s 329 -1.868027 12 F s Vector 286 Occ=0.000000D+00 E= 2.652103D+00 MO Center= -1.8D-01, 5.6D-02, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.057717 10 C s 184 -6.645494 7 C s 39 4.561579 2 C s 97 -3.982233 4 C s 186 -2.575233 7 C py 267 -2.372618 10 C s 100 -2.005797 4 C pz 246 1.995782 9 F s 40 1.808942 2 C px 288 -1.815427 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.672079D+00 MO Center= 7.8D-02, -2.2D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.663524 4 C s 271 -3.569075 10 C s 275 -2.436942 10 C s 126 2.292144 5 F s 100 -2.185221 4 C pz 93 -1.933800 4 C s 184 -1.671623 7 C s 155 -1.660197 6 F s 101 1.583147 4 C s 159 -1.428390 6 F s Vector 288 Occ=0.000000D+00 E= 2.683869D+00 MO Center= -2.2D-01, 9.0D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.543299 7 C py 271 -3.157492 10 C s 213 2.840143 8 F s 184 2.559694 7 C s 39 -2.372941 2 C s 100 1.920044 4 C pz 35 1.903814 2 C s 242 -1.891875 9 F s 201 -1.857707 7 C dyy 217 1.786899 8 F s Vector 289 Occ=0.000000D+00 E= 2.699221D+00 MO Center= -4.8D-01, -1.5D-01, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.783522 6 F s 100 2.250014 4 C pz 186 -2.128356 7 C py 93 -2.009172 4 C s 116 -1.839944 4 C dzz 272 1.684460 10 C px 98 1.582411 4 C px 97 1.535588 4 C s 99 1.537329 4 C py 101 1.406405 4 C s Vector 290 Occ=0.000000D+00 E= 2.721703D+00 MO Center= 4.2D-01, -2.8D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.365230 7 C s 97 -5.432017 4 C s 188 -3.650482 7 C s 362 2.832537 13 C s 180 -2.272484 7 C s 187 2.153020 7 C pz 358 -2.038598 13 C s 361 2.027224 13 C pz 201 -1.846683 7 C dyy 300 -1.624800 11 F s Vector 291 Occ=0.000000D+00 E= 2.737106D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.034540 10 C s 184 -4.690227 7 C s 358 -3.007986 13 C s 273 -2.481962 10 C py 126 2.266577 5 F s 187 -2.202940 7 C pz 288 -2.193648 10 C dyy 267 -2.147906 10 C s 329 1.951753 12 F s 242 -1.694130 9 F s Vector 292 Occ=0.000000D+00 E= 2.789670D+00 MO Center= -5.4D-01, 3.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.356435 4 C s 39 -5.420600 2 C s 101 -4.694584 4 C s 184 -4.618530 7 C s 185 2.580433 7 C px 466 2.309205 17 H s 99 2.205891 4 C py 43 2.158013 2 C s 41 1.805359 2 C py 271 1.708359 10 C s Vector 293 Occ=0.000000D+00 E= 2.814690D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.133571 10 C s 101 5.655989 4 C s 358 -5.682676 13 C s 275 -5.070635 10 C s 39 5.040707 2 C s 466 -2.772570 17 H s 267 -2.709503 10 C s 97 -2.450379 4 C s 272 -2.425279 10 C px 362 2.359545 13 C s Vector 294 Occ=0.000000D+00 E= 2.826667D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.855393 10 C s 39 3.618062 2 C s 101 3.551149 4 C s 466 -2.591333 17 H s 43 -2.034942 2 C s 57 1.927201 2 C dyz 97 -1.715607 4 C s 99 -1.622517 4 C py 187 -1.622583 7 C pz 242 -1.601271 9 F s Vector 295 Occ=0.000000D+00 E= 2.914823D+00 MO Center= -1.8D-01, -7.8D-02, 9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.814396 10 C s 271 -5.264729 10 C s 358 4.086610 13 C s 362 -2.935546 13 C s 97 2.882966 4 C s 466 -2.669938 17 H s 185 2.481355 7 C px 354 -2.349821 13 C s 101 -2.310682 4 C s 184 2.172346 7 C s Vector 296 Occ=0.000000D+00 E= 2.939111D+00 MO Center= 3.0D-01, 1.1D-01, 7.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.908900 9 F s 286 2.614502 10 C dxy 186 -2.142302 7 C py 185 -2.104206 7 C px 43 2.053155 2 C s 275 -1.820115 10 C s 466 -1.800684 17 H s 203 -1.778233 7 C dzz 187 1.580995 7 C pz 373 -1.549722 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982361D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.331014 4 C s 275 -3.639666 10 C s 101 3.103179 4 C s 466 -2.666202 17 H s 40 -2.536671 2 C px 43 -2.523781 2 C s 362 2.000354 13 C s 39 -1.858756 2 C s 358 -1.600708 13 C s 116 -1.527039 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000473D+00 MO Center= -6.6D-01, -4.0D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.187571 4 C s 39 3.858289 2 C s 184 3.473405 7 C s 99 -2.710859 4 C py 112 2.560469 4 C dxy 199 2.020453 7 C dxy 213 2.013577 8 F s 186 1.865743 7 C py 273 1.645257 10 C py 333 -1.636492 12 F s Vector 299 Occ=0.000000D+00 E= 3.047743D+00 MO Center= -9.6D-03, -2.4D-01, -7.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.012696 7 C s 271 -3.139279 10 C s 113 2.291735 4 C dxz 187 2.234021 7 C pz 186 2.210127 7 C py 272 2.060542 10 C px 200 2.000688 7 C dxz 100 -1.852334 4 C pz 180 -1.750759 7 C s 466 -1.632065 17 H s Vector 300 Occ=0.000000D+00 E= 3.118144D+00 MO Center= -1.3D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.852925 7 C s 43 2.761614 2 C s 184 2.353933 7 C s 97 -2.190442 4 C s 274 1.931398 10 C pz 213 1.833444 8 F s 358 -1.375528 13 C s 99 1.365518 4 C py 201 -1.368803 7 C dyy 98 -1.346481 4 C px Vector 301 Occ=0.000000D+00 E= 3.135911D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.711527 2 C s 184 2.224232 7 C s 287 -1.872379 10 C dxz 373 1.770398 13 C dxy 271 -1.697378 10 C s 272 1.666923 10 C px 300 -1.571369 11 F s 376 1.516074 13 C dyz 188 -1.483071 7 C s 374 -1.294834 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.152976D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.923564 7 C s 271 1.943453 10 C s 329 1.802428 12 F s 362 -1.800591 13 C s 273 -1.765967 10 C py 184 -1.660617 7 C s 288 -1.607147 10 C dyy 376 1.555180 13 C dyz 289 1.525617 10 C dyz 275 -1.451460 10 C s Vector 303 Occ=0.000000D+00 E= 3.245700D+00 MO Center= -4.4D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.902495 10 C s 188 2.673848 7 C s 416 2.058246 15 F s 329 1.923669 12 F s 126 -1.884927 5 F s 155 -1.756675 6 F s 185 -1.749566 7 C px 358 -1.751519 13 C s 362 -1.712970 13 C s 445 1.721436 16 F s Vector 304 Occ=0.000000D+00 E= 3.306643D+00 MO Center= -4.9D-01, 7.0D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.971742 7 C s 39 2.264440 2 C s 242 -1.881118 9 F s 101 -1.637796 4 C s 275 -1.430020 10 C s 466 1.406226 17 H s 99 -1.219956 4 C py 246 -1.146413 9 F s 53 -1.068263 2 C dxx 186 1.051481 7 C py Vector 305 Occ=0.000000D+00 E= 3.328575D+00 MO Center= -3.4D-02, -5.7D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.394202 7 C s 300 1.049336 11 F s 155 1.032394 6 F s 100 0.995565 4 C pz 272 -0.997640 10 C px 35 -0.961405 2 C s 101 -0.853028 4 C s 466 0.856035 17 H s 39 0.828803 2 C s 184 -0.754385 7 C s Vector 306 Occ=0.000000D+00 E= 3.348968D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.688495 2 C dyz 68 1.432142 3 F s 38 1.421917 2 C pz 55 1.245453 2 C dxz 100 1.242455 4 C pz 42 1.202855 2 C pz 54 -1.065708 2 C dxy 126 -0.867325 5 F s 155 0.816424 6 F s 10 -0.778619 1 F s Vector 307 Occ=0.000000D+00 E= 3.365892D+00 MO Center= -2.4D-01, 1.5D-01, -9.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.582954 7 C s 101 -2.253612 4 C s 39 2.044992 2 C s 57 -1.676779 2 C dyz 10 1.442778 1 F s 300 -1.402956 11 F s 100 -1.382532 4 C pz 98 1.273868 4 C px 387 -1.261808 14 F s 185 1.255251 7 C px Vector 308 Occ=0.000000D+00 E= 3.383457D+00 MO Center= 2.3D-01, 1.4D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.941530 4 C s 275 -2.358444 10 C s 188 -2.080953 7 C s 272 -2.069233 10 C px 39 -1.928561 2 C s 300 1.881184 11 F s 466 -1.550583 17 H s 271 1.541561 10 C s 445 1.221784 16 F s 41 1.156326 2 C py Vector 309 Occ=0.000000D+00 E= 3.398489D+00 MO Center= 2.3D-02, -5.2D-02, 5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 1.993839 15 F s 275 1.708076 10 C s 39 -1.606793 2 C s 360 -1.551184 13 C py 188 -1.526905 7 C s 374 -1.476866 13 C dxz 271 -1.359910 10 C s 186 1.239638 7 C py 100 -1.127204 4 C pz 361 -1.110033 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431066D+00 MO Center= 1.1D-01, -6.2D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.151126 4 C s 358 2.554900 13 C s 184 -1.990469 7 C s 466 -1.877543 17 H s 242 -1.616066 9 F s 39 -1.584986 2 C s 387 -1.555444 14 F s 360 -1.468612 13 C py 187 -1.433242 7 C pz 300 -1.334069 11 F s Vector 311 Occ=0.000000D+00 E= 3.456258D+00 MO Center= -3.3D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.466903 4 C s 126 -1.764681 5 F s 39 -1.539129 2 C s 300 -1.539443 11 F s 329 -1.436459 12 F s 213 -1.412227 8 F s 374 1.393395 13 C dxz 274 -1.370963 10 C pz 35 1.328825 2 C s 416 -1.321582 15 F s Vector 312 Occ=0.000000D+00 E= 3.460452D+00 MO Center= -1.3D+00, 6.7D-01, -6.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.897308 7 C s 466 -2.266954 17 H s 98 1.855198 4 C px 43 -1.787721 2 C s 41 -1.734266 2 C py 97 1.738248 4 C s 40 -1.499332 2 C px 14 1.284886 1 F s 56 1.177453 2 C dyy 55 1.083044 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465146D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.857339 13 C s 55 1.911995 2 C dxz 155 -1.806334 6 F s 242 -1.609321 9 F s 100 -1.531147 4 C pz 445 -1.466701 16 F s 466 -1.471559 17 H s 202 -1.388796 7 C dyz 42 1.277670 2 C pz 10 -1.207658 1 F s Vector 314 Occ=0.000000D+00 E= 3.483268D+00 MO Center= -1.3D-01, 9.0D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.244465 10 C s 373 2.329139 13 C dxy 101 -2.138207 4 C s 155 1.986208 6 F s 445 1.855144 16 F s 115 -1.555529 4 C dyz 358 -1.509457 13 C s 41 -1.492738 2 C py 359 1.498648 13 C px 362 -1.469446 13 C s Vector 315 Occ=0.000000D+00 E= 3.517593D+00 MO Center= 1.7D-01, -4.3D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.173840 7 C s 101 -4.377519 4 C s 376 -2.470724 13 C dyz 273 -1.786776 10 C py 300 -1.711726 11 F s 358 1.713673 13 C s 272 1.647963 10 C px 374 1.566791 13 C dxz 387 -1.471611 14 F s 391 -1.388773 14 F s Vector 316 Occ=0.000000D+00 E= 3.528453D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.166627 10 C s 374 -2.358366 13 C dxz 362 -2.301216 13 C s 376 -2.027056 13 C dyz 271 1.612444 10 C s 361 -1.600685 13 C pz 267 -1.393578 10 C s 290 -1.370653 10 C dzz 373 1.349124 13 C dxy 97 -1.294055 4 C s Vector 317 Occ=0.000000D+00 E= 3.558661D+00 MO Center= 5.3D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.341187 7 C s 358 4.456045 13 C s 361 -4.415540 13 C pz 275 -4.357608 10 C s 274 -3.521432 10 C pz 271 -2.471079 10 C s 272 1.893415 10 C px 377 1.899981 13 C dzz 287 1.686615 10 C dxz 101 -1.635766 4 C s Vector 318 Occ=0.000000D+00 E= 3.572868D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.638087 4 C s 188 -5.278226 7 C s 99 3.533918 4 C py 54 3.038485 2 C dxy 39 -2.538583 2 C s 41 2.530546 2 C py 275 1.917024 10 C s 43 -1.717160 2 C s 187 -1.437734 7 C pz 114 1.371130 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619399D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.460041 10 C s 185 3.183832 7 C px 187 2.873037 7 C pz 98 2.690000 4 C px 272 2.232900 10 C px 100 1.897614 4 C pz 111 1.807193 4 C dxx 200 1.703922 7 C dxz 97 1.675916 4 C s 274 1.643112 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630221D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.599136 2 C s 188 2.587740 7 C s 185 1.919720 7 C px 43 -1.890624 2 C s 272 1.726273 10 C px 273 -1.645287 10 C py 200 -1.566821 7 C dxz 329 1.500314 12 F s 98 1.458297 4 C px 112 -1.421489 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655469D+00 MO Center= -4.1D-02, -4.9D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.249310 4 C s 43 -3.565851 2 C s 184 -3.306695 7 C s 98 2.683301 4 C px 188 -2.538520 7 C s 274 -2.550658 10 C pz 112 2.463594 4 C dxy 287 2.236553 10 C dxz 186 -2.110120 7 C py 187 -1.987122 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670582D+00 MO Center= -5.9D-01, 3.9D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.143661 4 C s 39 3.839044 2 C s 184 -3.734483 7 C s 40 2.991335 2 C px 43 -2.608098 2 C s 68 -2.316033 3 F s 329 2.141561 12 F s 466 2.019937 17 H s 99 -1.889848 4 C py 36 1.879590 2 C px Vector 323 Occ=0.000000D+00 E= 3.681425D+00 MO Center= -2.4D-01, 7.1D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.464212 7 C s 101 -2.817782 4 C s 274 2.269103 10 C pz 187 2.176255 7 C pz 287 -2.046197 10 C dxz 126 -2.013445 5 F s 115 -1.973357 4 C dyz 466 1.789236 17 H s 98 -1.671847 4 C px 97 -1.531289 4 C s Vector 324 Occ=0.000000D+00 E= 3.696440D+00 MO Center= 3.8D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.615628 10 C dyz 97 2.388400 4 C s 271 -2.382557 10 C s 185 1.951278 7 C px 115 -1.824460 4 C dyz 287 -1.611767 10 C dxz 113 1.569578 4 C dxz 98 1.543093 4 C px 199 1.387774 7 C dxy 112 1.345174 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703231D+00 MO Center= -2.0D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.010246 4 C s 275 -5.618056 10 C s 112 2.494741 4 C dxy 43 -2.294426 2 C s 186 -2.207751 7 C py 362 2.061870 13 C s 286 -1.781463 10 C dxy 289 -1.740335 10 C dyz 115 1.605526 4 C dyz 246 1.459248 9 F s Vector 326 Occ=0.000000D+00 E= 3.718939D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.139734 7 C s 113 -3.559023 4 C dxz 184 2.699230 7 C s 202 2.147809 7 C dyz 200 -2.050356 7 C dxz 275 -1.899300 10 C s 289 1.595844 10 C dyz 187 1.456041 7 C pz 199 1.412233 7 C dxy 43 -1.267859 2 C s Vector 327 Occ=0.000000D+00 E= 3.793857D+00 MO Center= 1.9D-01, -1.7D-01, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.919998 7 C s 275 -5.549619 10 C s 199 -2.793907 7 C dxy 198 -2.681756 7 C dxx 112 -2.322628 4 C dxy 289 2.231383 10 C dyz 290 2.169762 10 C dzz 300 -2.064632 11 F s 329 1.838815 12 F s 200 -1.804434 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822193D+00 MO Center= -6.0D-02, -1.0D-01, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.794305 8 F s 242 -3.761824 9 F s 186 2.778218 7 C py 200 -2.661328 7 C dxz 466 2.222916 17 H s 115 2.208552 4 C dyz 182 2.084525 7 C py 155 -2.018274 6 F s 201 -2.022810 7 C dyy 100 -1.941134 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883034D+00 MO Center= -1.2D-01, -1.1D-02, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.711713 2 C s 466 2.340127 17 H s 40 2.205631 2 C px 185 -2.048919 7 C px 242 1.980260 9 F s 358 -1.905517 13 C s 213 -1.796830 8 F s 126 1.749918 5 F s 99 -1.735518 4 C py 274 1.740308 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949645D+00 MO Center= -6.6D-01, 3.0D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.266096 13 C s 275 -3.150856 10 C s 43 2.990081 2 C s 188 -2.994678 7 C s 466 2.559493 17 H s 155 2.537968 6 F s 416 2.477029 15 F s 445 -2.283067 16 F s 126 -2.264372 5 F s 359 -2.119938 13 C px Vector 331 Occ=0.000000D+00 E= 4.001169D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.248063 3 F s 10 -4.264924 1 F s 275 -3.501729 10 C s 14 2.504712 1 F s 72 -2.418013 3 F s 362 2.373965 13 C s 329 -1.939144 12 F s 155 -1.866803 6 F s 271 1.840840 10 C s 38 1.783938 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036816D+00 MO Center= 2.0D-01, -6.2D-01, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.553783 14 F s 445 -5.396166 16 F s 101 -4.680168 4 C s 275 -3.206026 10 C s 188 2.830503 7 C s 43 2.742377 2 C s 360 2.338091 13 C py 356 2.317677 13 C py 389 2.297283 14 F py 126 -2.046396 5 F s Vector 333 Occ=0.000000D+00 E= 4.048265D+00 MO Center= -1.3D+00, 6.9D-01, -3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.810378 15 F s 10 3.283626 1 F s 271 -3.124462 10 C s 42 -3.034806 2 C pz 188 -2.035389 7 C s 387 -2.031070 14 F s 101 1.902349 4 C s 68 -1.714840 3 F s 445 -1.669492 16 F s 72 -1.495845 3 F s Vector 334 Occ=0.000000D+00 E= 4.052381D+00 MO Center= -1.4D-02, 3.4D-01, 9.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.940175 15 F s 445 -3.391229 16 F s 184 -2.713903 7 C s 68 2.688376 3 F s 358 -2.193472 13 C s 300 2.174717 11 F s 42 1.836937 2 C pz 387 -1.796651 14 F s 433 -1.551012 15 F dyy 359 -1.533594 13 C px Vector 335 Occ=0.000000D+00 E= 4.101357D+00 MO Center= -5.5D-01, -1.7D-01, -5.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.038857 10 C s 155 4.743314 6 F s 126 -4.107933 5 F s 329 -3.904371 12 F s 362 3.265238 13 C s 213 3.248311 8 F s 97 -3.217841 4 C s 188 3.072803 7 C s 300 2.196863 11 F s 130 1.866158 5 F s Vector 336 Occ=0.000000D+00 E= 4.118739D+00 MO Center= 7.1D-03, 3.0D-01, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.542053 4 C s 242 -5.069062 9 F s 43 -4.090325 2 C s 188 -3.730446 7 C s 416 3.412223 15 F s 68 -3.036973 3 F s 97 -2.997712 4 C s 10 -2.878181 1 F s 300 -2.858079 11 F s 329 2.847608 12 F s Vector 337 Occ=0.000000D+00 E= 4.127659D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.751028 2 C s 184 3.366605 7 C s 155 -2.238762 6 F s 101 1.814501 4 C s 199 -1.715781 7 C dxy 53 -1.580861 2 C dxx 97 -1.587260 4 C s 35 -1.534134 2 C s 112 -1.408617 4 C dxy 40 1.310957 2 C px Vector 338 Occ=0.000000D+00 E= 4.140529D+00 MO Center= 4.9D-01, -7.2D-02, 6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.119488 7 C s 275 -5.109349 10 C s 300 -4.066992 11 F s 416 3.792057 15 F s 358 -3.605552 13 C s 39 -3.280552 2 C s 445 3.167056 16 F s 213 3.116054 8 F s 101 -3.063735 4 C s 10 3.017049 1 F s Vector 339 Occ=0.000000D+00 E= 4.187934D+00 MO Center= 2.1D-01, -1.8D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.958124 11 F s 155 -5.131597 6 F s 101 -4.164014 4 C s 387 3.550648 14 F s 68 -3.086914 3 F s 275 3.011559 10 C s 126 2.954263 5 F s 329 -2.542831 12 F s 100 -2.408669 4 C pz 272 -2.282704 10 C px Vector 340 Occ=0.000000D+00 E= 4.227240D+00 MO Center= 1.9D-01, -2.0D-01, 2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.030556 9 F s 213 4.595391 8 F s 358 4.371275 13 C s 97 4.040169 4 C s 43 3.669410 2 C s 445 -3.500969 16 F s 10 3.000502 1 F s 101 -2.835410 4 C s 387 -2.613522 14 F s 39 -2.388025 2 C s Vector 341 Occ=0.000000D+00 E= 4.254740D+00 MO Center= 3.4D-01, 1.9D-01, -1.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.416080 10 C s 68 -4.047649 3 F s 329 -3.910986 12 F s 101 -3.816164 4 C s 300 -3.788541 11 F s 155 -3.695933 6 F s 10 -3.476544 1 F s 39 2.788558 2 C s 97 2.607813 4 C s 213 -2.214524 8 F s Vector 342 Occ=0.000000D+00 E= 4.276175D+00 MO Center= 3.0D-01, -1.8D-01, 6.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.083269 7 C s 97 -3.669395 4 C s 445 3.232829 16 F s 387 2.686524 14 F s 213 -2.588248 8 F s 275 -2.589493 10 C s 362 2.471651 13 C s 10 1.898624 1 F s 358 -1.805792 13 C s 130 1.742636 5 F s Vector 343 Occ=0.000000D+00 E= 4.285405D+00 MO Center= -3.6D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.167878 4 C s 97 3.221291 4 C s 329 3.027197 12 F s 184 -2.691441 7 C s 126 -2.415913 5 F s 271 -2.090199 10 C s 43 -2.041306 2 C s 188 -1.702571 7 C s 10 -1.465935 1 F s 39 -1.408966 2 C s Vector 344 Occ=0.000000D+00 E= 4.313496D+00 MO Center= -1.0D-01, -5.2D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.579883 4 C s 126 6.190503 5 F s 184 -5.817364 7 C s 43 -5.095974 2 C s 213 4.362330 8 F s 271 4.134140 10 C s 97 -3.893838 4 C s 329 -3.749190 12 F s 155 3.289659 6 F s 188 -3.289415 7 C s Vector 345 Occ=0.000000D+00 E= 4.322738D+00 MO Center= -1.7D-01, 7.4D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.137749 10 C s 329 4.278896 12 F s 362 -4.225553 13 C s 242 3.990980 9 F s 271 -3.198414 10 C s 300 2.617978 11 F s 184 -2.568311 7 C s 126 -2.425680 5 F s 445 2.055801 16 F s 97 1.968321 4 C s Vector 346 Occ=0.000000D+00 E= 4.329156D+00 MO Center= -3.4D-02, -2.0D-01, 6.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.153943 7 C s 184 -7.861376 7 C s 275 -6.042789 10 C s 101 -5.055148 4 C s 242 5.001128 9 F s 213 3.618911 8 F s 10 -3.278793 1 F s 445 -3.148510 16 F s 155 2.314803 6 F s 191 1.904934 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356345D+00 MO Center= 1.6D-01, -1.1D-01, -3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.894619 4 C s 275 -12.873165 10 C s 362 8.743321 13 C s 43 -8.431400 2 C s 188 -3.652291 7 C s 103 3.140056 4 C py 300 -3.010192 11 F s 126 2.889988 5 F s 304 2.725905 11 F s 155 2.615501 6 F s Vector 348 Occ=0.000000D+00 E= 4.368670D+00 MO Center= 4.2D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.665240 7 C s 275 -12.151681 10 C s 101 -11.765537 4 C s 213 5.014000 8 F s 217 -3.274720 8 F s 242 3.098024 9 F s 191 2.890265 7 C pz 271 -2.797326 10 C s 102 -2.654983 4 C px 246 -2.481410 9 F s Vector 349 Occ=0.000000D+00 E= 4.380789D+00 MO Center= 3.4D-01, -9.8D-02, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.617148 7 C s 275 -4.060945 10 C s 271 3.664769 10 C s 300 -3.562322 11 F s 213 -2.931844 8 F s 242 2.902755 9 F s 97 -2.691700 4 C s 449 2.552184 16 F s 445 -2.532374 16 F s 101 2.300563 4 C s Vector 350 Occ=0.000000D+00 E= 4.406424D+00 MO Center= -6.5D-02, -1.1D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.145079 10 C s 362 -4.276441 13 C s 242 -3.697140 9 F s 271 3.108722 10 C s 358 -2.990553 13 C s 188 2.755876 7 C s 43 -2.709190 2 C s 184 2.423892 7 C s 126 -2.276474 5 F s 217 -2.201601 8 F s Vector 351 Occ=0.000000D+00 E= 4.418208D+00 MO Center= -6.2D-01, 2.8D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.191614 4 C s 43 -6.336071 2 C s 275 -5.976992 10 C s 97 3.538018 4 C s 188 3.029747 7 C s 329 -2.674170 12 F s 126 2.595823 5 F s 130 -2.555350 5 F s 39 -2.374621 2 C s 213 -2.120882 8 F s Vector 352 Occ=0.000000D+00 E= 4.429464D+00 MO Center= 5.2D-02, 3.1D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.241066 10 C s 362 -6.076107 13 C s 329 5.640122 12 F s 101 4.379828 4 C s 126 4.321954 5 F s 333 -4.127048 12 F s 43 -4.064098 2 C s 130 -3.375884 5 F s 184 -3.389728 7 C s 213 2.340352 8 F s Vector 353 Occ=0.000000D+00 E= 4.477821D+00 MO Center= -2.6D-01, 9.6D-03, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.271014 2 C s 101 -2.408939 4 C s 271 -1.967682 10 C s 213 1.893500 8 F s 97 1.860878 4 C s 362 -1.722718 13 C s 39 1.682013 2 C s 181 -1.664747 7 C px 184 -1.646845 7 C s 358 -1.635496 13 C s Vector 354 Occ=0.000000D+00 E= 4.860565D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.771210 4 C s 43 -5.642943 2 C s 188 -2.576948 7 C s 184 1.521797 7 C s 36 -1.414644 2 C px 275 -1.404571 10 C s 103 1.366425 4 C py 467 1.348515 17 H s 469 -1.203609 17 H px 97 -1.019617 4 C s Vector 355 Occ=0.000000D+00 E= 6.303301D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.086017 7 C s 101 -2.245642 4 C s 278 1.994326 10 C pz 362 -1.818403 13 C s 43 1.318172 2 C s 275 -1.309203 10 C s 190 0.946728 7 C py 384 0.874650 14 F px 271 0.849524 10 C s 380 -0.704587 14 F px Vector 356 Occ=0.000000D+00 E= 6.311784D+00 MO Center= 3.0D-01, -4.9D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.794215 7 C s 275 -1.665525 10 C s 43 -1.334377 2 C s 103 0.865103 4 C py 189 -0.818199 7 C px 213 0.759118 8 F s 362 0.667518 13 C s 414 0.644293 15 F py 187 -0.630961 7 C pz 273 -0.622600 10 C py Vector 357 Occ=0.000000D+00 E= 6.323129D+00 MO Center= -4.7D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.950880 7 C s 43 2.809612 2 C s 39 2.012619 2 C s 97 -1.543893 4 C s 101 -1.128643 4 C s 14 -0.866090 1 F s 362 0.850870 13 C s 67 0.835561 3 F pz 275 0.808951 10 C s 103 -0.768574 4 C py Vector 358 Occ=0.000000D+00 E= 6.332359D+00 MO Center= -3.5D-01, 2.4D-01, 1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.863642 2 C s 184 -1.034463 7 C s 72 -0.782442 3 F s 43 0.770842 2 C s 443 -0.722028 16 F py 188 -0.680872 7 C s 41 0.650147 2 C py 35 -0.577685 2 C s 439 0.577089 16 F py 414 0.524327 15 F py Vector 359 Occ=0.000000D+00 E= 6.334547D+00 MO Center= 5.9D-01, -4.7D-02, 1.7D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.209398 10 C s 362 -2.376523 13 C s 43 -1.618192 2 C s 97 -1.569891 4 C s 360 -1.165156 13 C py 189 -1.007283 7 C px 391 -1.007636 14 F s 449 0.901531 16 F s 414 -0.876806 15 F py 188 0.795455 7 C s Vector 360 Occ=0.000000D+00 E= 6.343184D+00 MO Center= 4.2D-02, 1.3D-01, 4.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.285232 7 C s 275 -2.276841 10 C s 39 -2.230828 2 C s 43 -1.956928 2 C s 102 -1.180714 4 C px 278 1.130062 10 C pz 101 -1.117742 4 C s 184 1.057513 7 C s 276 0.759052 10 C px 35 0.640239 2 C s Vector 361 Occ=0.000000D+00 E= 6.354466D+00 MO Center= 4.1D-01, 1.0D-01, 9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.636441 10 C s 362 -3.074065 13 C s 188 -2.849769 7 C s 358 -2.478863 13 C s 101 2.099738 4 C s 184 1.450461 7 C s 43 -1.417521 2 C s 365 0.916452 13 C pz 39 -0.911620 2 C s 449 0.877261 16 F s Vector 362 Occ=0.000000D+00 E= 6.365852D+00 MO Center= -5.7D-01, 4.3D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.234225 10 C s 101 -3.804123 4 C s 189 -3.024510 7 C px 278 -1.852622 10 C pz 191 -1.801827 7 C pz 102 -1.514597 4 C px 188 -1.238866 7 C s 97 1.228975 4 C s 358 1.212862 13 C s 39 -1.172226 2 C s Vector 363 Occ=0.000000D+00 E= 6.380572D+00 MO Center= 1.3D-01, 1.1D-01, 7.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.512515 4 C s 188 -3.772470 7 C s 102 1.600064 4 C px 189 1.260146 7 C px 358 1.149017 13 C s 43 -1.030602 2 C s 184 0.977217 7 C s 39 0.784676 2 C s 97 -0.772796 4 C s 7 0.723026 1 F px Vector 364 Occ=0.000000D+00 E= 6.397786D+00 MO Center= -1.8D-01, 2.3D-01, 6.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.248572 10 C s 101 -2.423800 4 C s 188 -1.603076 7 C s 449 -1.129452 16 F s 359 -1.015041 13 C px 191 -0.978446 7 C pz 271 -0.931611 10 C s 358 0.919086 13 C s 189 -0.845124 7 C px 362 -0.841165 13 C s Vector 365 Occ=0.000000D+00 E= 6.399721D+00 MO Center= 4.6D-01, -7.0D-02, 1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.394273 4 C s 188 -2.639270 7 C s 97 -2.018376 4 C s 362 -1.922923 13 C s 39 1.785117 2 C s 358 -1.205608 13 C s 275 1.149890 10 C s 391 0.937053 14 F s 272 -0.903283 10 C px 304 0.802555 11 F s Vector 366 Occ=0.000000D+00 E= 6.404585D+00 MO Center= 2.5D-01, 1.0D-01, 8.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.165903 7 C s 101 3.073800 4 C s 275 2.356743 10 C s 271 -1.571681 10 C s 362 -1.424218 13 C s 43 -1.126652 2 C s 360 -1.061871 13 C py 189 0.905274 7 C px 391 -0.822739 14 F s 329 0.752869 12 F s Vector 367 Occ=0.000000D+00 E= 6.411079D+00 MO Center= -1.7D-01, -7.5D-02, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.316143 13 C s 101 2.196171 4 C s 275 1.898176 10 C s 188 -1.839730 7 C s 271 -1.822297 10 C s 43 -1.116503 2 C s 354 -0.922149 13 C s 420 -0.814514 15 F s 391 -0.764508 14 F s 39 0.688051 2 C s Vector 368 Occ=0.000000D+00 E= 6.415659D+00 MO Center= 1.9D-01, -4.5D-01, -3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.514293 10 C s 101 2.090583 4 C s 188 -1.769046 7 C s 43 -1.045426 2 C s 184 -1.001074 7 C s 217 -0.967336 8 F s 362 -0.921840 13 C s 187 -0.863856 7 C pz 186 -0.851819 7 C py 210 0.825540 8 F px Vector 369 Occ=0.000000D+00 E= 6.423084D+00 MO Center= -3.6D-01, -2.7D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.948748 4 C s 188 -2.660337 7 C s 102 1.521294 4 C px 43 -1.021903 2 C s 362 -0.968346 13 C s 189 0.897392 7 C px 271 -0.875946 10 C s 130 -0.846071 5 F s 152 -0.835436 6 F px 275 0.745883 10 C s Vector 370 Occ=0.000000D+00 E= 6.435756D+00 MO Center= 2.9D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.113345 7 C s 362 -1.960129 13 C s 101 1.610576 4 C s 43 -1.492110 2 C s 184 -1.394388 7 C s 333 -1.339523 12 F s 273 1.199451 10 C py 100 1.155711 4 C pz 130 -1.157753 5 F s 275 1.061370 10 C s Vector 371 Occ=0.000000D+00 E= 6.446409D+00 MO Center= 2.6D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.463556 10 C s 188 3.444026 7 C s 97 1.728187 4 C s 101 -1.687386 4 C s 271 1.674888 10 C s 362 1.211074 13 C s 187 -1.202857 7 C pz 217 -1.069597 8 F s 358 -1.042418 13 C s 186 -1.017031 7 C py Vector 372 Occ=0.000000D+00 E= 6.456860D+00 MO Center= 5.8D-01, -3.4D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.998698 13 C s 362 1.529850 13 C s 275 1.234302 10 C s 354 -1.232328 13 C s 333 -1.216475 12 F s 272 1.181018 10 C px 246 -1.152211 9 F s 449 -1.142473 16 F s 242 -1.041744 9 F s 43 -1.003004 2 C s Vector 373 Occ=0.000000D+00 E= 6.463744D+00 MO Center= -4.0D-03, 2.7D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.122749 4 C s 43 -3.018664 2 C s 39 2.197132 2 C s 362 2.041114 13 C s 275 -1.962255 10 C s 103 1.545117 4 C py 97 -1.511958 4 C s 271 1.296375 10 C s 99 -1.146830 4 C py 278 -1.013390 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505253D+00 MO Center= -6.3D-01, 1.9D-01, 7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.675978 4 C s 188 -4.236834 7 C s 275 3.705147 10 C s 184 2.432226 7 C s 362 -1.845052 13 C s 43 -1.454321 2 C s 445 1.317883 16 F s 272 1.128179 10 C px 155 -1.077204 6 F s 102 1.060919 4 C px Vector 375 Occ=0.000000D+00 E= 6.516780D+00 MO Center= -8.0D-01, -3.3D-01, -5.8D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.215285 7 C s 101 -4.514984 4 C s 275 -3.191624 10 C s 97 3.017991 4 C s 184 -2.864670 7 C s 271 2.324288 10 C s 39 -2.233067 2 C s 358 -1.130836 13 C s 191 1.118272 7 C pz 189 -1.058857 7 C px Vector 376 Occ=0.000000D+00 E= 6.529354D+00 MO Center= 7.5D-01, 1.1D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -2.138465 10 C s 188 2.102701 7 C s 97 1.535504 4 C s 101 1.400389 4 C s 159 -1.261052 6 F s 186 -1.222080 7 C py 185 -1.157468 7 C px 217 -1.099890 8 F s 43 -1.014596 2 C s 271 0.996172 10 C s Vector 377 Occ=0.000000D+00 E= 6.543881D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.460527 4 C s 43 -3.251701 2 C s 362 -3.254265 13 C s 188 3.231850 7 C s 97 3.034728 4 C s 275 2.364725 10 C s 217 -2.107520 8 F s 130 -1.837541 5 F s 39 1.508773 2 C s 126 -1.475565 5 F s Vector 378 Occ=0.000000D+00 E= 6.559480D+00 MO Center= 6.8D-01, -1.6D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.726573 10 C s 362 -5.404917 13 C s 184 3.181886 7 C s 188 2.814569 7 C s 246 -1.830435 9 F s 278 1.815950 10 C pz 271 1.774369 10 C s 333 -1.699359 12 F s 242 -1.576424 9 F s 187 -1.492620 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575502D+00 MO Center= -4.9D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.499385 7 C s 97 3.480180 4 C s 188 -3.442224 7 C s 101 2.967237 4 C s 271 -2.860929 10 C s 275 -2.539338 10 C s 189 1.848017 7 C px 39 1.781231 2 C s 304 1.564367 11 F s 43 1.421788 2 C s Vector 380 Occ=0.000000D+00 E= 6.582947D+00 MO Center= 1.2D+00, -3.0D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.918559 10 C s 188 -7.414527 7 C s 271 4.978763 10 C s 184 -4.183001 7 C s 101 3.471353 4 C s 362 -3.005174 13 C s 333 -1.600353 12 F s 304 -1.575960 11 F s 267 -1.393521 10 C s 191 -1.130943 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618840D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.266584 4 C s 43 -5.345992 2 C s 39 -4.869775 2 C s 97 3.958058 4 C s 103 1.391407 4 C py 358 1.214062 13 C s 14 1.192836 1 F s 35 1.110008 2 C s 186 1.094209 7 C py 184 1.069168 7 C s Vector 382 Occ=0.000000D+00 E= 6.741518D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.239082 7 C s 275 -1.947038 10 C s 271 -1.556654 10 C s 184 1.482673 7 C s 101 1.466827 4 C s 97 1.234791 4 C s 43 -1.220569 2 C s 9 1.001577 1 F pz 39 -0.938674 2 C s 5 -0.743750 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782617D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.552297 4 C s 385 -1.117867 14 F py 97 1.075128 4 C s 188 -0.986110 7 C s 360 0.843311 13 C py 381 0.825409 14 F py 356 -0.674544 13 C py 273 -0.653914 10 C py 391 0.636853 14 F s 442 0.639190 16 F px Vector 384 Occ=0.000000D+00 E= 6.819375D+00 MO Center= 2.6D-01, -4.1D-01, -4.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.881045 4 C pz 273 -0.776329 10 C py 211 -0.683088 8 F py 329 0.685720 12 F s 297 -0.648669 11 F px 290 0.637254 10 C dzz 185 -0.615422 7 C px 155 0.589212 6 F s 104 0.573241 4 C pz 154 -0.568953 6 F pz Vector 385 Occ=0.000000D+00 E= 6.829653D+00 MO Center= 4.9D-01, -4.6D-02, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.966669 7 C s 188 1.974345 7 C s 358 -1.390618 13 C s 362 -1.189879 13 C s 442 -0.986430 16 F px 101 -0.959859 4 C s 180 -0.937242 7 C s 271 0.893432 10 C s 186 -0.875883 7 C py 355 -0.868346 13 C px Vector 386 Occ=0.000000D+00 E= 6.876780D+00 MO Center= -2.9D-02, -5.8D-02, -2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.832183 7 C s 101 -2.892705 4 C s 275 -2.347233 10 C s 43 1.025230 2 C s 184 0.942676 7 C s 115 -0.816989 4 C dyz 297 -0.686671 11 F px 186 0.678821 7 C py 200 0.663637 7 C dxz 276 0.654381 10 C px Vector 387 Occ=0.000000D+00 E= 6.936572D+00 MO Center= 5.7D-01, -4.0D-01, -3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.198581 2 C s 358 -1.000870 13 C s 211 0.911443 8 F py 288 0.746251 10 C dyy 99 0.739522 4 C py 241 -0.733662 9 F pz 327 0.713083 12 F py 362 0.707923 13 C s 190 -0.699056 7 C py 97 0.673561 4 C s Vector 388 Occ=0.000000D+00 E= 8.668510D+00 MO Center= 8.4D-01, -2.3D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.523832 13 C s 271 -9.821550 10 C s 184 3.422007 7 C s 354 3.281855 13 C s 372 -3.049173 13 C dxx 375 -3.055628 13 C dyy 377 -2.996393 13 C dzz 366 -2.498623 13 C dxx 369 -2.497201 13 C dyy 371 -2.453700 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677267D+00 MO Center= -3.7D-02, -3.3D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.374560 7 C s 97 -8.943606 4 C s 358 -4.461496 13 C s 271 -3.785016 10 C s 180 2.807499 7 C s 203 -2.786053 7 C dzz 198 -2.748363 7 C dxx 201 -2.726726 7 C dyy 39 2.389518 2 C s 195 -2.223124 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700205D+00 MO Center= -1.1D+00, 6.3D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.508970 2 C s 97 -6.368071 4 C s 271 4.657152 10 C s 184 -4.201097 7 C s 35 3.340208 2 C s 53 -2.987757 2 C dxx 58 -2.842104 2 C dzz 56 -2.821787 2 C dyy 358 2.670443 13 C s 101 -2.518057 4 C s Vector 391 Occ=0.000000D+00 E= 8.722254D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.486471 4 C s 271 -5.642268 10 C s 39 5.376380 2 C s 358 -3.521138 13 C s 35 3.200988 2 C s 93 2.694581 4 C s 267 -2.258196 10 C s 101 -2.146227 4 C s 354 -2.037355 13 C s 114 -2.027152 4 C dyy Vector 392 Occ=0.000000D+00 E= 8.772546D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.572752 7 C s 271 6.336379 10 C s 97 4.412059 4 C s 180 3.295995 7 C s 267 3.062562 10 C s 93 2.562118 4 C s 192 -1.939892 7 C dxx 197 -1.918469 7 C dzz 198 -1.919682 7 C dxx 195 -1.884848 7 C dyy Vector 393 Occ=0.000000D+00 E= 8.983924D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.553285 4 C s 188 -1.264525 7 C s 275 1.082741 10 C s 397 -0.949885 14 F dxz 39 -0.876952 2 C s 457 0.763784 16 F dyz 271 0.653086 10 C s 428 -0.616954 15 F dyz 426 0.588035 15 F dxz 101 0.539250 4 C s Vector 394 Occ=0.000000D+00 E= 8.992573D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.795153 4 C s 428 -0.726561 15 F dyz 188 0.718608 7 C s 39 -0.598862 2 C s 395 0.550661 14 F dxx 425 0.544819 15 F dxy 400 -0.526409 14 F dzz 251 -0.520588 9 F dxy 223 0.498008 8 F dxz 43 -0.456581 2 C s Vector 395 Occ=0.000000D+00 E= 9.008075D+00 MO Center= -1.6D-02, -1.7D-02, 1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.189027 2 C s 188 -1.169725 7 C s 358 -1.066078 13 C s 184 -0.864304 7 C s 457 0.851686 16 F dyz 97 -0.682308 4 C s 454 0.602448 16 F dxy 271 0.582357 10 C s 425 0.561257 15 F dxy 14 -0.555152 1 F s Vector 396 Occ=0.000000D+00 E= 9.009560D+00 MO Center= 3.9D-01, 1.4D-01, 1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.885431 2 C s 425 0.623304 15 F dxy 78 -0.618236 3 F dxz 312 -0.561139 11 F dyz 358 0.441835 13 C s 184 -0.436525 7 C s 254 0.388055 9 F dyz 428 -0.374730 15 F dyz 329 -0.349659 12 F s 20 -0.343760 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010025D+00 MO Center= -1.1D+00, -2.7D-01, -8.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.234745 7 C s 97 1.156484 4 C s 39 -0.948284 2 C s 101 0.759637 4 C s 136 -0.680813 5 F dxz 138 0.668725 5 F dyz 167 0.617034 6 F dyz 187 -0.550100 7 C pz 184 -0.546056 7 C s 165 -0.486571 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020738D+00 MO Center= 7.7D-01, 1.3D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.207421 13 C s 39 1.173962 2 C s 312 -0.916888 11 F dyz 97 0.854088 4 C s 339 0.844603 12 F dxz 188 0.840028 7 C s 362 -0.745155 13 C s 275 0.564208 10 C s 213 0.547297 8 F s 254 -0.446343 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023937D+00 MO Center= -1.3D-01, -7.2D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.956928 7 C s 101 -0.824086 4 C s 251 0.775844 9 F dxy 126 -0.631594 5 F s 39 -0.623610 2 C s 358 -0.532526 13 C s 271 -0.523460 10 C s 78 0.498487 3 F dxz 275 -0.498301 10 C s 100 0.472746 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025961D+00 MO Center= 1.0D+00, -3.0D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.022652 4 C s 223 0.745719 8 F dxz 312 -0.695994 11 F dyz 188 0.592561 7 C s 275 0.579552 10 C s 362 -0.573064 13 C s 425 -0.498049 15 F dxy 426 0.483944 15 F dxz 35 0.478170 2 C s 39 0.430136 2 C s Vector 401 Occ=0.000000D+00 E= 9.067889D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.843877 10 C s 80 0.603991 3 F dyz 362 0.539766 13 C s 39 -0.485296 2 C s 77 0.486909 3 F dxy 72 0.469048 3 F s 101 -0.468881 4 C s 285 -0.462662 10 C dxx 19 -0.457534 1 F dxy 14 -0.444034 1 F s Vector 402 Occ=0.000000D+00 E= 9.082843D+00 MO Center= -3.3D-01, -2.4D-01, -5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.056196 10 C s 358 0.805404 13 C s 135 0.584261 5 F dxy 251 -0.534659 9 F dxy 39 -0.485568 2 C s 164 -0.466074 6 F dxy 267 0.454301 10 C s 362 -0.454120 13 C s 136 0.448617 5 F dxz 187 -0.448318 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087362D+00 MO Center= -8.7D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.189423 10 C s 275 1.031980 10 C s 101 0.761818 4 C s 43 -0.737377 2 C s 77 0.739922 3 F dxy 19 -0.592466 1 F dxy 39 0.593746 2 C s 80 0.591546 3 F dyz 362 -0.560248 13 C s 180 -0.555610 7 C s Vector 404 Occ=0.000000D+00 E= 9.097988D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916594 14 F dxy 397 0.857572 14 F dxz 39 -0.601261 2 C s 180 0.546017 7 C s 454 -0.473403 16 F dxy 402 -0.464661 14 F dxy 403 -0.443611 14 F dxz 271 0.439829 10 C s 428 -0.412670 15 F dyz 358 -0.383056 13 C s Vector 405 Occ=0.000000D+00 E= 9.106078D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.961762 7 C s 39 0.935754 2 C s 455 -0.685842 16 F dxz 101 0.660148 4 C s 275 -0.646053 10 C s 271 -0.561327 10 C s 180 -0.554567 7 C s 362 0.523676 13 C s 339 0.502361 12 F dxz 77 -0.488367 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114164D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.626930 13 C s 97 -0.896343 4 C s 184 0.840045 7 C s 19 0.809535 1 F dxy 180 -0.681827 7 C s 43 0.611204 2 C s 185 -0.518812 7 C px 466 0.488671 17 H s 188 -0.449742 7 C s 333 -0.443856 12 F s Vector 407 Occ=0.000000D+00 E= 9.119162D+00 MO Center= -5.8D-01, 2.5D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.168240 4 C s 19 -0.936113 1 F dxy 164 -0.793245 6 F dxy 362 -0.741295 13 C s 275 0.720705 10 C s 358 -0.663863 13 C s 271 0.534597 10 C s 77 -0.508214 3 F dxy 254 0.501845 9 F dyz 25 0.487970 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126113D+00 MO Center= 6.2D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.589312 4 C s 358 -1.499200 13 C s 271 1.335202 10 C s 93 0.669362 4 C s 354 0.620688 13 C s 184 0.585049 7 C s 362 -0.568463 13 C s 189 0.540601 7 C px 372 0.492218 13 C dxx 360 0.473934 13 C py Vector 409 Occ=0.000000D+00 E= 9.133812D+00 MO Center= -2.6D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.285818 10 C s 101 1.066237 4 C s 362 -0.743663 13 C s 338 -0.719710 12 F dxy 188 -0.713213 7 C s 39 -0.622923 2 C s 43 -0.621713 2 C s 97 -0.588168 4 C s 223 -0.510588 8 F dxz 130 0.499802 5 F s Vector 410 Occ=0.000000D+00 E= 9.140611D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.437818 10 C s 186 -0.733314 7 C py 43 0.714237 2 C s 309 -0.708897 11 F dxy 251 0.675288 9 F dxy 252 0.640811 9 F dxz 362 -0.622283 13 C s 225 0.603507 8 F dyz 39 0.595144 2 C s 273 0.528883 10 C py Vector 411 Occ=0.000000D+00 E= 9.148236D+00 MO Center= 4.5D-01, -2.5D-01, 9.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.356588 13 C s 354 -0.890649 13 C s 184 -0.828285 7 C s 97 0.811750 4 C s 271 -0.667663 10 C s 164 -0.636763 6 F dxy 188 0.633756 7 C s 339 -0.586752 12 F dxz 43 -0.575320 2 C s 35 -0.524657 2 C s Vector 412 Occ=0.000000D+00 E= 9.149887D+00 MO Center= -4.2D-01, 3.2D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.245285 4 C s 39 -0.830205 2 C s 77 -0.655117 3 F dxy 43 -0.638795 2 C s 93 -0.624529 4 C s 35 0.585769 2 C s 114 -0.521328 4 C dyy 20 0.504004 1 F dxz 19 -0.471821 1 F dxy 165 -0.430898 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162298D+00 MO Center= -6.1D-01, 7.6D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.664404 4 C s 39 -1.314194 2 C s 97 1.147817 4 C s 43 -0.686380 2 C s 358 0.651852 13 C s 42 -0.611280 2 C pz 184 0.587145 7 C s 338 -0.579786 12 F dxy 19 -0.555919 1 F dxy 188 -0.533461 7 C s Vector 414 Occ=0.000000D+00 E= 9.173711D+00 MO Center= 2.2D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.853678 10 C s 267 -1.224457 10 C s 275 1.193421 10 C s 39 0.705773 2 C s 333 -0.588194 12 F s 304 -0.561598 11 F s 288 -0.519251 10 C dyy 285 -0.514933 10 C dxx 425 0.484023 15 F dxy 458 0.468638 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183595D+00 MO Center= -3.5D-01, 1.2D-01, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.681491 7 C s 97 -1.420339 4 C s 100 -1.045504 4 C pz 358 -0.923024 13 C s 101 0.798572 4 C s 180 -0.709034 7 C s 273 0.705800 10 C py 188 -0.653837 7 C s 272 -0.583773 10 C px 275 0.581683 10 C s Vector 416 Occ=0.000000D+00 E= 9.187004D+00 MO Center= 1.8D-01, 7.4D-02, -3.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.404383 7 C s 271 -1.916275 10 C s 97 -1.471106 4 C s 180 -1.463877 7 C s 201 -0.824014 7 C dyy 198 -0.788233 7 C dxx 203 -0.776888 7 C dzz 272 0.726043 10 C px 339 0.696930 12 F dxz 312 0.671035 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.216045D+00 MO Center= 1.6D-01, -2.3D-02, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.904920 2 C s 358 -1.772477 13 C s 271 -1.479639 10 C s 97 1.419841 4 C s 186 -0.892227 7 C py 275 -0.838235 10 C s 187 0.762044 7 C pz 254 -0.727332 9 F dyz 35 -0.689226 2 C s 53 -0.634730 2 C dxx Vector 418 Occ=0.000000D+00 E= 9.222885D+00 MO Center= 2.6D-01, -5.9D-01, -9.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.863539 10 C s 188 2.351920 7 C s 97 2.266604 4 C s 223 0.980302 8 F dxz 267 -0.878765 10 C s 101 -0.853819 4 C s 155 -0.822124 6 F s 100 -0.728931 4 C pz 358 -0.728286 13 C s 275 -0.720783 10 C s Vector 419 Occ=0.000000D+00 E= 9.225947D+00 MO Center= 5.8D-02, -1.1D-01, 6.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.380943 10 C s 97 -1.916804 4 C s 358 -1.500667 13 C s 101 1.187012 4 C s 275 -1.004127 10 C s 267 -0.911306 10 C s 242 0.849652 9 F s 93 0.791784 4 C s 213 -0.775504 8 F s 186 -0.762929 7 C py Vector 420 Occ=0.000000D+00 E= 9.242180D+00 MO Center= 5.1D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.749919 4 C s 271 -1.733418 10 C s 184 -1.681890 7 C s 275 -0.919326 10 C s 457 0.849801 16 F dyz 359 -0.738224 13 C px 399 -0.721012 14 F dyz 420 0.606063 15 F s 180 0.596517 7 C s 429 -0.548261 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259591D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.056385 7 C s 275 0.922181 10 C s 455 0.846397 16 F dxz 428 0.744263 15 F dyz 329 0.684375 12 F s 188 -0.608010 7 C s 396 0.585958 14 F dxy 399 -0.569705 14 F dyz 300 -0.548967 11 F s 454 -0.519232 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.298993D+00 MO Center= -9.8D-01, 9.4D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.707921 2 C s 97 1.652161 4 C s 271 -1.139421 10 C s 93 -0.732574 4 C s 78 0.715353 3 F dxz 80 -0.708269 3 F dyz 275 0.693156 10 C s 40 0.652829 2 C px 184 -0.627961 7 C s 20 -0.606731 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307090D+00 MO Center= -1.1D+00, 2.4D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.133029 10 C s 184 -1.574625 7 C s 97 1.216920 4 C s 358 -1.167395 13 C s 20 -0.692080 1 F dxz 267 -0.584440 10 C s 225 0.557887 8 F dyz 180 0.537391 7 C s 19 -0.513891 1 F dxy 167 -0.477949 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318755D+00 MO Center= 1.8D-01, -1.4D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.606848 7 C s 274 0.692862 10 C pz 39 -0.641551 2 C s 341 -0.621566 12 F dyz 271 -0.604593 10 C s 180 -0.567664 7 C s 97 -0.548779 4 C s 187 0.547225 7 C pz 310 -0.527872 11 F dxz 20 0.520457 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340424D+00 MO Center= 4.3D-01, 2.0D-01, -4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.091841 7 C s 97 1.001593 4 C s 341 -0.901365 12 F dyz 362 0.620815 13 C s 347 0.583444 12 F dyz 358 -0.532120 13 C s 225 0.528820 8 F dyz 180 0.524091 7 C s 310 0.520714 11 F dxz 101 -0.509329 4 C s Vector 426 Occ=0.000000D+00 E= 9.373766D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.250286 7 C s 271 1.606241 10 C s 39 -1.570792 2 C s 358 -1.101611 13 C s 180 -0.982229 7 C s 310 0.846005 11 F dxz 267 -0.790865 10 C s 35 0.648660 2 C s 43 -0.580460 2 C s 316 -0.559420 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427224D+00 MO Center= 7.7D-01, -3.3D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.550973 10 C s 184 -2.160593 7 C s 97 -1.491836 4 C s 39 1.254124 2 C s 267 -1.157019 10 C s 180 1.027993 7 C s 310 -0.724023 11 F dxz 399 -0.673406 14 F dyz 358 0.644534 13 C s 198 0.559842 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431664D+00 MO Center= 5.4D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.337486 10 C s 184 -1.209515 7 C s 101 -1.174197 4 C s 275 0.894296 10 C s 188 0.869043 7 C s 185 0.718434 7 C px 289 0.714753 10 C dyz 55 0.642666 2 C dxz 267 -0.628294 10 C s 341 -0.587665 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456182D+00 MO Center= 7.1D-01, -3.5D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115161 4 C s 358 1.182819 13 C s 184 -1.136407 7 C s 222 -1.036131 8 F dxy 341 -0.959706 12 F dyz 93 -0.891428 4 C s 271 -0.863693 10 C s 228 0.711225 8 F dxy 347 0.661626 12 F dyz 188 0.605909 7 C s Vector 430 Occ=0.000000D+00 E= 9.514915D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.747815 7 C s 275 -1.246483 10 C s 115 1.111117 4 C dyz 113 -0.840091 4 C dxz 39 -0.728193 2 C s 57 0.692687 2 C dyz 199 0.677594 7 C dxy 271 0.661867 10 C s 200 -0.647334 7 C dxz 55 -0.587389 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.550031D+00 MO Center= -7.6D-01, 1.1D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.029034 4 C s 39 -1.944439 2 C s 188 1.933410 7 C s 184 -1.907102 7 C s 101 -1.205540 4 C s 358 -0.989463 13 C s 271 0.921341 10 C s 116 -0.872745 4 C dzz 58 0.769885 2 C dzz 165 -0.772980 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581161D+00 MO Center= 4.5D-01, 4.3D-01, -5.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.865660 10 C s 271 -1.145019 10 C s 358 1.137002 13 C s 101 -1.126165 4 C s 97 0.958920 4 C s 286 -0.859787 10 C dxy 188 -0.855477 7 C s 338 0.835178 12 F dxy 39 -0.741644 2 C s 184 0.735054 7 C s Vector 433 Occ=0.000000D+00 E= 9.604462D+00 MO Center= -6.4D-02, 2.8D-01, -6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.629073 4 C s 39 -1.201883 2 C s 338 -0.803566 12 F dxy 271 -0.785996 10 C s 286 0.762456 10 C dxy 225 -0.719949 8 F dyz 112 -0.699537 4 C dxy 202 0.655443 7 C dyz 54 -0.621643 2 C dxy 344 0.620511 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607520D+00 MO Center= -3.7D-01, -3.1D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.117491 4 C s 200 1.025099 7 C dxz 112 -0.869218 4 C dxy 113 0.840449 4 C dxz 202 -0.762200 7 C dyz 93 -0.749237 4 C s 225 0.724373 8 F dyz 289 -0.706932 10 C dyz 39 -0.575335 2 C s 101 -0.574449 4 C s Vector 435 Occ=0.000000D+00 E= 9.657372D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.326443 13 C s 373 -1.311498 13 C dxy 396 0.933239 14 F dxy 416 0.910131 15 F s 372 -0.851906 13 C dxx 402 -0.747929 14 F dxy 290 0.719397 10 C dzz 287 0.678736 10 C dxz 426 -0.622328 15 F dxz 419 -0.585453 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674318D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.207202 13 C dyz 455 1.017552 16 F dxz 289 0.855824 10 C dyz 399 -0.856831 14 F dyz 461 -0.854617 16 F dxz 445 0.819191 16 F s 387 -0.812462 14 F s 184 0.750162 7 C s 287 -0.728586 10 C dxz 405 0.715571 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737498D+00 MO Center= -6.3D-02, -4.7D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.605698 13 C s 184 2.771565 7 C s 271 -2.366731 10 C s 275 2.236224 10 C s 97 -1.644177 4 C s 39 1.561761 2 C s 362 -1.499392 13 C s 101 -1.322277 4 C s 375 -1.319206 13 C dyy 445 1.247398 16 F s Vector 438 Occ=0.000000D+00 E= 9.756693D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.752135 13 C s 39 -2.920393 2 C s 275 2.069687 10 C s 97 1.494437 4 C s 271 -1.463736 10 C s 362 -1.355759 13 C s 375 -1.329183 13 C dyy 68 -1.269080 3 F s 372 -1.264116 13 C dxx 101 -1.173625 4 C s Vector 439 Occ=0.000000D+00 E= 9.775855D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.061756 1 F s 68 -1.647915 3 F s 101 1.641708 4 C s 42 -1.625117 2 C pz 100 -1.264045 4 C pz 38 -1.148157 2 C pz 22 -1.114171 1 F dyz 57 -1.111969 2 C dyz 188 1.112587 7 C s 43 -1.098777 2 C s Vector 440 Occ=0.000000D+00 E= 9.798292D+00 MO Center= 1.6D-01, -2.3D-01, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -1.906677 11 F s 275 1.878281 10 C s 362 -1.676147 13 C s 155 -1.638929 6 F s 188 1.632270 7 C s 126 1.455071 5 F s 100 -1.275370 4 C pz 242 -1.219931 9 F s 43 -1.194713 2 C s 304 -1.095615 11 F s Vector 441 Occ=0.000000D+00 E= 9.805136D+00 MO Center= 6.6D-01, 3.5D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.811577 12 F s 273 -1.964330 10 C py 331 -1.467573 12 F py 126 -1.459586 5 F s 213 -1.339908 8 F s 242 1.322590 9 F s 186 -1.263222 7 C py 333 1.268791 12 F s 100 1.204262 4 C pz 416 1.179186 15 F s Vector 442 Occ=0.000000D+00 E= 9.818739D+00 MO Center= 5.5D-02, -6.2D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.552368 10 C s 126 2.099544 5 F s 300 1.712624 11 F s 416 1.488946 15 F s 100 -1.244618 4 C pz 272 -1.245096 10 C px 285 -1.144643 10 C dxx 184 -1.129769 7 C s 101 -1.040297 4 C s 288 -1.036891 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836157D+00 MO Center= 1.7D-01, -9.5D-01, -8.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.920578 8 F s 186 2.328924 7 C py 271 -1.898191 10 C s 39 -1.785604 2 C s 97 1.766544 4 C s 242 -1.610535 9 F s 215 1.507774 8 F py 155 1.432780 6 F s 201 -1.195967 7 C dyy 101 -1.187499 4 C s Vector 444 Occ=0.000000D+00 E= 9.850546D+00 MO Center= -7.4D-02, -4.6D-01, 4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.788728 4 C s 155 1.801805 6 F s 387 1.773658 14 F s 360 1.588313 13 C py 445 -1.110045 16 F s 68 1.052316 3 F s 116 -1.055552 4 C dzz 300 -1.050493 11 F s 389 0.998425 14 F py 391 0.981251 14 F s Vector 445 Occ=0.000000D+00 E= 9.857834D+00 MO Center= 6.8D-01, -2.0D-01, 2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.404295 7 C s 242 2.654211 9 F s 358 -2.125401 13 C s 416 -1.950072 15 F s 187 1.701383 7 C pz 359 1.697432 13 C px 203 -1.363188 7 C dzz 449 1.292209 16 F s 101 -1.276879 4 C s 43 1.241383 2 C s Vector 446 Occ=0.000000D+00 E= 9.868138D+00 MO Center= 4.2D-01, -3.9D-01, 4.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.136538 7 C s 213 -1.703631 8 F s 445 1.676785 16 F s 184 -1.661066 7 C s 271 1.556409 10 C s 242 -1.249754 9 F s 300 1.228548 11 F s 362 -1.082621 13 C s 39 0.999159 2 C s 186 -0.997092 7 C py Vector 447 Occ=0.000000D+00 E= 9.877709D+00 MO Center= 7.2D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.472633 10 C s 97 2.266690 4 C s 275 2.210635 10 C s 300 -1.924271 11 F s 387 -1.800746 14 F s 329 -1.489357 12 F s 155 1.336779 6 F s 285 1.337390 10 C dxx 272 1.290465 10 C px 358 1.279879 13 C s Vector 448 Occ=0.000000D+00 E= 2.298568D+01 MO Center= -8.1D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.447497 10 C s 64 5.384918 3 F s 101 -4.749899 4 C s 6 -4.194222 1 F s 188 4.120204 7 C s 68 3.740809 3 F s 10 -3.016278 1 F s 383 2.904518 14 F s 362 2.659636 13 C s 43 2.411774 2 C s Vector 449 Occ=0.000000D+00 E= 2.302438D+01 MO Center= 1.2D+00, 4.6D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.843249 15 F s 416 5.094081 15 F s 441 -3.752725 16 F s 424 -2.765325 15 F dxx 427 -2.751696 15 F dyy 429 -2.762447 15 F dzz 445 -2.742203 16 F s 275 -2.713244 10 C s 296 2.330917 11 F s 433 -2.341192 15 F dyy Vector 450 Occ=0.000000D+00 E= 2.305832D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.558717 14 F s 101 -5.023650 4 C s 387 4.182373 14 F s 441 -3.397088 16 F s 64 -2.655111 3 F s 6 2.608599 1 F s 445 -2.471335 16 F s 412 -2.355045 15 F s 395 -2.247809 14 F dxx 398 -2.252564 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317029D+01 MO Center= -2.0D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.450019 6 F s 296 4.280799 11 F s 155 4.239064 6 F s 188 -3.475187 7 C s 300 3.319973 11 F s 64 -2.917310 3 F s 101 2.867765 4 C s 122 -2.337133 5 F s 163 -2.212584 6 F dxx 168 -2.217266 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324132D+01 MO Center= 7.0D-02, -2.5D-02, -9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.896598 9 F s 242 4.371993 9 F s 209 -3.824424 8 F s 6 3.467086 1 F s 213 -3.454880 8 F s 43 2.760990 2 C s 10 2.549462 1 F s 64 2.369656 3 F s 250 -2.025918 9 F dxx 253 -2.024186 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327190D+01 MO Center= 3.2D-01, 2.6D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.564431 11 F s 300 4.011195 11 F s 64 3.324582 3 F s 325 -3.139902 12 F s 329 -2.770804 12 F s 43 2.649279 2 C s 68 2.658740 3 F s 122 2.615717 5 F s 151 -2.581908 6 F s 126 2.483733 5 F s Vector 454 Occ=0.000000D+00 E= 2.330305D+01 MO Center= -2.1D-01, -1.2D-01, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.939147 1 F s 383 3.521065 14 F s 275 -3.501228 10 C s 209 3.448006 8 F s 10 3.356533 1 F s 441 3.169983 16 F s 213 3.115077 8 F s 387 2.876926 14 F s 362 2.667849 13 C s 445 2.560483 16 F s Vector 455 Occ=0.000000D+00 E= 2.337515D+01 MO Center= 4.2D-03, -8.2D-02, 6.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.834853 16 F s 445 4.028949 16 F s 238 3.372665 9 F s 383 3.186972 14 F s 242 3.122456 9 F s 6 -2.998460 1 F s 362 2.668768 13 C s 387 2.679912 14 F s 10 -2.384252 1 F s 209 -2.290874 8 F s Vector 456 Occ=0.000000D+00 E= 2.348540D+01 MO Center= -2.5D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.587473 7 C s 101 -10.574641 4 C s 275 -7.688214 10 C s 209 4.148911 8 F s 122 -3.995485 5 F s 238 3.748056 9 F s 126 -3.491891 5 F s 213 3.451739 8 F s 242 3.054283 9 F s 325 -2.811872 12 F s Vector 457 Occ=0.000000D+00 E= 2.351811D+01 MO Center= -3.2D-01, -1.9D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.815414 4 C s 275 -10.856580 10 C s 43 -6.624770 2 C s 122 5.046179 5 F s 126 4.778607 5 F s 362 3.970931 13 C s 325 -3.795083 12 F s 188 3.606823 7 C s 329 -3.531830 12 F s 151 3.118021 6 F s Vector 458 Occ=0.000000D+00 E= 2.355311D+01 MO Center= 6.7D-01, 1.3D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.121079 7 C s 275 7.135825 10 C s 362 -6.431071 13 C s 325 4.910863 12 F s 329 4.723525 12 F s 184 -3.928510 7 C s 209 3.698066 8 F s 213 3.701364 8 F s 242 3.291043 9 F s 238 3.264842 9 F s Vector 459 Occ=0.000000D+00 E= 3.558702D+01 MO Center= -8.1D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.692930 2 C s 97 6.778577 4 C s 184 6.148737 7 C s 271 3.392780 10 C s 35 3.327650 2 C s 358 3.322740 13 C s 31 -3.009791 2 C s 93 2.286718 4 C s 56 -2.268127 2 C dyy 53 -2.240577 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579070D+01 MO Center= 9.8D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.021149 10 C s 39 -7.887719 2 C s 358 6.279032 13 C s 184 3.754714 7 C s 263 -2.837576 10 C s 267 2.646916 10 C s 97 -2.629951 4 C s 290 -2.573647 10 C dzz 31 2.540614 2 C s 354 2.488308 13 C s Vector 461 Occ=0.000000D+00 E= 3.601061D+01 MO Center= -2.7D-01, -7.2D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.236534 13 C s 97 -8.838788 4 C s 39 8.246406 2 C s 184 -3.813322 7 C s 350 -3.052785 13 C s 375 -2.878174 13 C dyy 377 -2.878913 13 C dzz 372 -2.847956 13 C dxx 89 2.532230 4 C s 111 2.445067 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635762D+01 MO Center= -3.1D-01, -1.8D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.688289 4 C s 358 8.240268 13 C s 184 -6.829391 7 C s 39 -5.442985 2 C s 271 -5.228659 10 C s 89 -3.155749 4 C s 116 -3.011789 4 C dzz 114 -2.943663 4 C dyy 111 -2.905606 4 C dxx 93 2.417173 4 C s Vector 463 Occ=0.000000D+00 E= 3.638731D+01 MO Center= 6.1D-01, -1.8D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.310143 7 C s 271 -11.982231 10 C s 358 4.758756 13 C s 39 -3.313044 2 C s 176 -3.235786 7 C s 97 -3.150853 4 C s 201 -3.143477 7 C dyy 198 -3.115101 7 C dxx 203 -3.073837 7 C dzz 263 3.069013 10 C s Vector 464 Occ=0.000000D+00 E= 8.517407D+01 MO Center= -8.0D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.932172 10 C s 101 4.152073 4 C s 64 -3.506317 3 F s 188 -3.493261 7 C s 68 -3.404367 3 F s 60 2.846704 3 F s 6 2.688985 1 F s 10 2.677191 1 F s 362 -2.547300 13 C s 2 -2.198952 1 F s Vector 465 Occ=0.000000D+00 E= 8.529575D+01 MO Center= 1.0D+00, 7.3D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.085828 15 F s 412 3.899352 15 F s 275 -3.289677 10 C s 408 -3.189619 15 F s 445 -2.645806 16 F s 441 -2.567005 16 F s 188 2.107772 7 C s 437 2.105637 16 F s 407 2.087638 15 F s 300 1.719219 11 F s Vector 466 Occ=0.000000D+00 E= 8.542230D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.168852 4 C s 387 -3.773640 14 F s 383 -3.569402 14 F s 379 2.924163 14 F s 43 -2.180451 2 C s 445 2.057165 16 F s 441 2.025249 16 F s 416 2.007762 15 F s 378 -1.911241 14 F s 412 1.908149 15 F s Vector 467 Occ=0.000000D+00 E= 8.579497D+01 MO Center= -2.3D-01, -2.5D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.754731 6 F s 151 3.412685 6 F s 300 2.896052 11 F s 147 -2.793529 6 F s 296 2.641867 11 F s 188 -2.536795 7 C s 292 -2.161537 11 F s 101 1.959195 4 C s 126 -1.815222 5 F s 146 1.818361 6 F s Vector 468 Occ=0.000000D+00 E= 8.610739D+01 MO Center= -2.2D-01, 3.7D-01, -7.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.456278 9 F s 43 3.355786 2 C s 10 2.748525 1 F s 238 2.695528 9 F s 6 2.586257 1 F s 68 2.425502 3 F s 213 -2.376352 8 F s 234 -2.261821 9 F s 64 2.138635 3 F s 2 -2.084100 1 F s Vector 469 Occ=0.000000D+00 E= 8.620643D+01 MO Center= 4.6D-01, 3.9D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.593903 11 F s 296 2.859929 11 F s 329 -2.556065 12 F s 43 2.389415 2 C s 292 -2.382175 11 F s 155 -2.177987 6 F s 126 2.131542 5 F s 325 -2.015319 12 F s 68 1.961693 3 F s 213 1.914202 8 F s Vector 470 Occ=0.000000D+00 E= 8.636128D+01 MO Center= -1.4D-01, -2.0D-01, 2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.911647 10 C s 213 -3.229457 8 F s 10 -3.111924 1 F s 362 -2.621482 13 C s 6 -2.578461 1 F s 209 -2.496438 8 F s 387 -2.208962 14 F s 2 2.128561 1 F s 188 -2.085229 7 C s 205 2.087772 8 F s Vector 471 Occ=0.000000D+00 E= 8.654782D+01 MO Center= 1.9D-01, -2.2D-01, 8.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.972172 16 F s 441 3.381495 16 F s 242 3.116289 9 F s 362 2.941699 13 C s 437 -2.759663 16 F s 387 2.477989 14 F s 238 2.406390 9 F s 188 2.331920 7 C s 383 2.124490 14 F s 234 -2.007682 9 F s Vector 472 Occ=0.000000D+00 E= 8.691989D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.190670 7 C s 101 -10.232625 4 C s 275 -7.574097 10 C s 126 -3.148689 5 F s 213 3.027773 8 F s 209 2.632243 8 F s 242 2.575236 9 F s 122 -2.552958 5 F s 238 2.308055 9 F s 329 -2.164746 12 F s Vector 473 Occ=0.000000D+00 E= 8.706689D+01 MO Center= -2.2D-01, -1.1D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.077518 10 C s 101 10.756438 4 C s 43 -6.145389 2 C s 126 4.252682 5 F s 362 4.160646 13 C s 329 -3.525519 12 F s 122 3.162730 5 F s 188 2.797320 7 C s 325 -2.677108 12 F s 118 -2.636242 5 F s Vector 474 Occ=0.000000D+00 E= 8.722354D+01 MO Center= 5.8D-01, 8.9D-03, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.653726 7 C s 275 5.824112 10 C s 362 -5.808153 13 C s 329 4.118743 12 F s 184 -3.872701 7 C s 213 3.539486 8 F s 242 3.258761 9 F s 325 2.954474 12 F s 43 -2.732304 2 C s 333 -2.548606 12 F s center of mass -------------- x = 0.03724925 y = -0.00415856 z = 0.03304641 moments of inertia (a.u.) ------------------ 3448.472039164402 320.838619761925 -780.537755775465 320.838619761925 3949.217959932959 224.367409632811 -780.537755775465 224.367409632811 2948.706786113270 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680472 -1.144164 -1.144164 1.607857 1 0 1 0 0.112217 -0.286774 -0.286774 0.685766 1 0 0 1 -0.076545 -1.334760 -1.334760 2.592974 2 2 0 0 -60.285016 -449.585112 -449.585112 838.885208 2 1 1 0 -1.538158 79.382727 79.382727 -160.303612 2 1 0 1 1.953525 -189.849782 -189.849782 381.653090 2 0 2 0 -65.688328 -325.014294 -325.014294 584.340259 2 0 1 1 -0.623803 54.893783 54.893783 -110.411370 2 0 0 2 -65.186950 -564.630377 -564.630377 1064.073803 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.996584 3.435408 0.277760 0.000047 0.000001 -0.000013 2 C -3.266860 2.250079 -1.968478 0.000081 0.000087 -0.000058 3 F -2.032690 3.583839 -3.763286 -0.000094 -0.000019 -0.000026 4 C -2.227254 -0.472150 -1.830208 0.000028 0.000061 0.000246 5 F -3.437494 -1.672309 0.076182 -0.000056 -0.000043 -0.000094 6 F -2.903814 -1.601379 -4.030376 0.000035 0.000001 -0.000068 7 C 0.673334 -0.947449 -1.553005 0.000027 -0.000221 0.000205 8 F 0.989514 -3.479941 -1.547113 0.000032 0.000009 -0.000037 9 F 1.809705 0.002826 -3.628758 0.000005 0.000090 -0.000046 10 C 2.170558 0.142895 0.754001 -0.000212 0.000080 -0.000163 11 F 4.582191 -0.628361 0.437900 0.000042 -0.000008 0.000007 12 F 2.109860 2.684892 0.645678 0.000061 -0.000023 0.000000 13 C 1.373267 -0.671312 3.469578 0.000109 0.000071 0.000067 14 F 1.269753 -3.182828 3.660832 -0.000022 -0.000037 -0.000003 15 F 3.093932 0.197531 5.097356 -0.000035 -0.000019 -0.000010 16 F -0.868910 0.296492 4.085738 -0.000037 -0.000012 -0.000024 17 H -5.269576 2.147862 -2.445581 -0.000011 -0.000019 0.000016 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.27 | ---------------------------------------- | WALL | 0.01 | 4.44 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -1289.81926558 -1.6D-06 0.00013 0.00003 0.00334 0.01182 381.2 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35159 -0.00000 2 Stretch 2 3 1.35157 -0.00004 3 Stretch 2 4 1.54375 0.00005 4 Stretch 2 17 1.09079 0.00001 5 Stretch 4 5 1.35322 -0.00002 6 Stretch 4 6 1.35676 0.00005 7 Stretch 4 7 1.56230 -0.00001 8 Stretch 7 8 1.35055 -0.00001 9 Stretch 7 9 1.34947 0.00007 10 Stretch 7 10 1.56558 -0.00013 11 Stretch 10 11 1.35026 0.00004 12 Stretch 10 12 1.34677 -0.00002 13 Stretch 10 13 1.55842 0.00002 14 Stretch 13 14 1.33401 0.00004 15 Stretch 13 15 1.33508 -0.00004 16 Stretch 13 16 1.33282 0.00002 17 Bend 1 2 3 108.93686 -0.00000 18 Bend 1 2 4 110.71143 -0.00001 19 Bend 1 2 17 109.23112 0.00002 20 Bend 2 4 5 107.73560 0.00001 21 Bend 2 4 6 106.03816 -0.00001 22 Bend 2 4 7 120.31798 -0.00000 23 Bend 3 2 4 110.38944 0.00004 24 Bend 3 2 17 109.43428 -0.00002 25 Bend 4 2 17 108.11544 -0.00002 26 Bend 4 7 8 106.36078 0.00002 27 Bend 4 7 9 107.54100 -0.00000 28 Bend 4 7 10 120.73648 -0.00004 29 Bend 5 4 6 107.94726 -0.00001 30 Bend 5 4 7 108.62773 0.00002 31 Bend 6 4 7 105.60012 -0.00001 32 Bend 7 10 11 105.68276 0.00001 33 Bend 7 10 12 108.83513 0.00002 34 Bend 7 10 13 118.69456 -0.00002 35 Bend 8 7 9 108.44782 -0.00000 36 Bend 8 7 10 107.53015 0.00002 37 Bend 9 7 10 105.77639 0.00000 38 Bend 10 13 14 110.88633 -0.00000 39 Bend 10 13 15 108.36572 0.00002 40 Bend 10 13 16 111.12197 -0.00002 41 Bend 11 10 12 108.61278 -0.00001 42 Bend 11 10 13 106.65101 0.00000 43 Bend 12 10 13 107.99495 0.00000 44 Bend 14 13 15 108.79295 -0.00000 45 Bend 14 13 16 109.12963 -0.00000 46 Bend 15 13 16 108.48003 0.00001 47 Torsion 1 2 4 5 56.21079 0.00003 48 Torsion 1 2 4 6 171.58690 0.00002 49 Torsion 1 2 4 7 -68.92477 0.00000 50 Torsion 2 4 7 8 -178.55199 0.00002 51 Torsion 2 4 7 9 -62.53281 0.00003 52 Torsion 2 4 7 10 58.77889 -0.00000 53 Torsion 3 2 4 5 176.91939 0.00004 54 Torsion 3 2 4 6 -67.70450 0.00003 55 Torsion 3 2 4 7 51.78383 0.00002 56 Torsion 4 7 10 11 179.24527 0.00001 57 Torsion 4 7 10 12 -64.26485 0.00001 58 Torsion 4 7 10 13 59.70950 0.00002 59 Torsion 5 4 2 17 -63.40593 0.00003 60 Torsion 5 4 7 8 56.73206 -0.00001 61 Torsion 5 4 7 9 172.75125 0.00000 62 Torsion 5 4 7 10 -65.93705 -0.00003 63 Torsion 6 4 2 17 51.97018 0.00002 64 Torsion 6 4 7 8 -58.84517 0.00000 65 Torsion 6 4 7 9 57.17402 0.00001 66 Torsion 6 4 7 10 178.48572 -0.00002 67 Torsion 7 4 2 17 171.45851 0.00000 68 Torsion 7 10 13 14 52.40679 -0.00001 69 Torsion 7 10 13 15 171.74714 -0.00000 70 Torsion 7 10 13 16 -69.15573 0.00001 71 Torsion 8 7 10 11 57.13786 -0.00001 72 Torsion 8 7 10 12 173.62775 -0.00002 73 Torsion 8 7 10 13 -62.39790 -0.00001 74 Torsion 9 7 10 11 -58.58933 -0.00002 75 Torsion 9 7 10 12 57.90056 -0.00002 76 Torsion 9 7 10 13 -178.12509 -0.00002 77 Torsion 11 10 13 14 -66.62848 -0.00001 78 Torsion 11 10 13 15 52.71187 -0.00000 79 Torsion 11 10 13 16 171.80900 0.00001 80 Torsion 12 10 13 14 176.79306 0.00000 81 Torsion 12 10 13 15 -63.86659 0.00001 82 Torsion 12 10 13 16 55.23055 0.00002 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 381.6 Time prior to 1st pass: 381.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192583486 -2.78D+03 4.95D-05 4.74D-05 383.4 d= 0,ls=0.0,diis 2 -1289.8192663070 -7.96D-06 2.85D-06 7.57D-07 385.2 d= 0,ls=0.0,diis 3 -1289.8192663378 -3.08D-08 1.16D-06 7.68D-07 387.4 Total DFT energy = -1289.819266337818 One electron energy = -4755.470914431456 Coulomb energy = 2119.237703943404 Exchange-Corr. energy = -142.667522376899 Nuclear repulsion energy = 1489.081466527133 Numeric. integr. density = 130.000005239922 Total iterative time = 5.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475968D+01 MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027507 14 F s Vector 2 Occ=2.000000D+00 E=-2.475960D+01 MO Center= -4.6D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028091 16 F s Vector 3 Occ=2.000000D+00 E=-2.475753D+01 MO Center= 1.6D+00, 1.1D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466894 15 F s 416 0.026397 15 F s 275 -0.026228 10 C s Vector 4 Occ=2.000000D+00 E=-2.475708D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466690 12 F s 275 0.056496 10 C s 329 0.031938 12 F s 362 -0.028454 13 C s Vector 5 Occ=2.000000D+00 E=-2.475601D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057866 4 C s 126 0.031654 5 F s 43 -0.028855 2 C s Vector 6 Occ=2.000000D+00 E=-2.475422D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042227 10 C s 300 0.029771 11 F s Vector 7 Occ=2.000000D+00 E=-2.475316D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052578 7 C s 213 0.031726 8 F s Vector 8 Occ=2.000000D+00 E=-2.475281D+01 MO Center= 9.6D-01, -5.4D-04, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466716 9 F s 188 0.051905 7 C s 242 0.031605 9 F s Vector 9 Occ=2.000000D+00 E=-2.475271D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045511 4 C s 155 0.029541 6 F s Vector 10 Occ=2.000000D+00 E=-2.474125D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466837 1 F s 10 0.027105 1 F s Vector 11 Occ=2.000000D+00 E=-2.474099D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466887 3 F s 68 0.026151 3 F s Vector 12 Occ=2.000000D+00 E=-1.047922D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565581 13 C s 350 0.453210 13 C s 358 0.100002 13 C s 377 -0.026047 13 C dzz 375 -0.025310 13 C dyy 372 -0.025060 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042381D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556358 10 C s 263 0.445725 10 C s 175 0.101133 7 C s 271 0.100709 10 C s 176 0.081111 7 C s 290 -0.027111 10 C dzz 285 -0.025698 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042332D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556336 7 C s 176 0.445650 7 C s 262 -0.101200 10 C s 184 0.100187 7 C s 263 -0.080971 10 C s 198 -0.026453 7 C dxx 203 -0.025896 7 C dzz 201 -0.025337 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041639D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452982 4 C s 97 0.105798 4 C s 111 -0.027047 4 C dxx 114 -0.026852 4 C dyy 116 -0.026236 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039493D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453140 2 C s 39 0.091767 2 C s Vector 17 Occ=2.000000D+00 E=-1.368308D+00 MO Center= 7.1D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280122 16 F s 383 0.276082 14 F s 412 0.274550 15 F s 445 0.216679 16 F s 387 0.214129 14 F s 354 0.210393 13 C s 416 0.207312 15 F s 325 0.098278 12 F s 296 0.097762 11 F s 437 -0.094524 16 F s Vector 18 Occ=2.000000D+00 E=-1.341391D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242076 9 F s 209 0.239548 8 F s 242 0.200497 9 F s 213 0.199353 8 F s 151 0.195355 6 F s 122 0.188480 5 F s 155 0.161578 6 F s 126 0.156155 5 F s 180 0.151289 7 C s 296 0.150263 11 F s Vector 19 Occ=2.000000D+00 E=-1.326572D+00 MO Center= 7.0D-02, 4.2D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263640 12 F s 296 -0.255887 11 F s 122 0.249189 5 F s 151 0.226489 6 F s 329 -0.206153 12 F s 300 -0.201237 11 F s 126 0.196944 5 F s 155 0.181116 6 F s 101 0.142794 4 C s 267 -0.128036 10 C s Vector 20 Occ=2.000000D+00 E=-1.312571D+00 MO Center= 1.4D-01, 1.7D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.264145 8 F s 238 0.237370 9 F s 325 -0.216838 12 F s 6 -0.203309 1 F s 213 0.195631 8 F s 64 -0.185204 3 F s 242 0.181639 9 F s 329 -0.158761 12 F s 10 -0.154496 1 F s 296 -0.149308 11 F s Vector 21 Occ=2.000000D+00 E=-1.304656D+00 MO Center= -1.1D+00, 8.9D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.307395 3 F s 6 0.300868 1 F s 68 0.227188 3 F s 10 0.223052 1 F s 122 -0.209550 5 F s 151 -0.171348 6 F s 126 -0.153297 5 F s 238 0.137346 9 F s 35 0.124241 2 C s 155 -0.122145 6 F s Vector 22 Occ=2.000000D+00 E=-1.278915D+00 MO Center= 4.2D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394363 16 F s 383 -0.340211 14 F s 445 0.276482 16 F s 387 -0.233910 14 F s 296 -0.177634 11 F s 325 0.151790 12 F s 437 -0.130497 16 F s 300 -0.124988 11 F s 379 0.112353 14 F s 329 0.105373 12 F s Vector 23 Occ=2.000000D+00 E=-1.274134D+00 MO Center= 1.1D+00, -3.1D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471675 15 F s 416 0.329607 15 F s 383 -0.278238 14 F s 387 -0.199363 14 F s 441 -0.168183 16 F s 408 -0.155675 15 F s 445 -0.118915 16 F s 275 -0.107632 10 C s 407 -0.101172 15 F s 379 0.092108 14 F s Vector 24 Occ=2.000000D+00 E=-1.268517D+00 MO Center= -1.6D-01, -6.0D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278168 6 F s 209 -0.259857 8 F s 238 0.234474 9 F s 122 -0.229242 5 F s 155 0.208400 6 F s 213 -0.193424 8 F s 242 0.177915 9 F s 126 -0.168626 5 F s 296 -0.156085 11 F s 325 0.139787 12 F s Vector 25 Occ=2.000000D+00 E=-1.264763D+00 MO Center= 5.2D-01, 2.2D-02, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.327120 11 F s 325 -0.286062 12 F s 300 0.234444 11 F s 151 0.224007 6 F s 329 -0.207366 12 F s 122 -0.199949 5 F s 441 0.184425 16 F s 155 0.152863 6 F s 126 -0.142764 5 F s 445 0.131562 16 F s Vector 26 Occ=2.000000D+00 E=-1.261125D+00 MO Center= 2.5D-01, -5.8D-01, -9.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.325219 9 F s 209 0.318457 8 F s 242 -0.237288 9 F s 213 0.233823 8 F s 122 -0.209440 5 F s 151 0.192167 6 F s 325 0.171718 12 F s 126 -0.155625 5 F s 296 -0.148888 11 F s 155 0.142131 6 F s Vector 27 Occ=2.000000D+00 E=-1.249147D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399573 3 F s 6 0.394492 1 F s 10 0.275341 1 F s 68 -0.276353 3 F s 151 0.134038 6 F s 60 0.131601 3 F s 2 -0.130099 1 F s 122 -0.128558 5 F s 155 0.098494 6 F s 126 -0.097233 5 F s Vector 28 Occ=2.000000D+00 E=-8.604283D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288417 7 C s 267 0.266559 10 C s 93 0.242684 4 C s 275 -0.196701 10 C s 101 -0.151686 4 C s 43 0.148693 2 C s 362 0.148730 13 C s 354 0.136542 13 C s 209 -0.121476 8 F s 35 0.120274 2 C s Vector 29 Occ=2.000000D+00 E=-8.216353D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275245 4 C s 267 -0.253578 10 C s 35 0.241005 2 C s 354 -0.218644 13 C s 101 -0.183104 4 C s 275 0.176163 10 C s 151 -0.119863 6 F s 296 0.108138 11 F s 122 -0.105297 5 F s 155 -0.102645 6 F s Vector 30 Occ=2.000000D+00 E=-7.756802D-01 MO Center= -1.6D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.321845 7 C s 180 0.294425 7 C s 35 -0.254088 2 C s 354 -0.248470 13 C s 362 0.201120 13 C s 238 -0.114806 9 F s 209 -0.113217 8 F s 270 -0.111728 10 C pz 213 -0.104502 8 F s 412 0.103843 15 F s Vector 31 Occ=2.000000D+00 E=-7.337998D-01 MO Center= 4.3D-02, -3.2D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462942 10 C s 101 -0.347853 4 C s 362 -0.315422 13 C s 354 0.241913 13 C s 43 0.219606 2 C s 267 -0.200820 10 C s 35 -0.199291 2 C s 93 0.182960 4 C s 181 -0.123809 7 C px 412 -0.099114 15 F s Vector 32 Occ=2.000000D+00 E=-6.961754D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451101 7 C s 101 0.415588 4 C s 275 0.344350 10 C s 93 -0.170423 4 C s 180 0.167847 7 C s 362 -0.153932 13 C s 43 -0.149949 2 C s 354 0.141551 13 C s 267 -0.137753 10 C s 35 0.127540 2 C s Vector 33 Occ=2.000000D+00 E=-6.635933D-01 MO Center= 9.7D-04, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.280729 4 C s 188 -0.254469 7 C s 275 0.201365 10 C s 43 -0.188148 2 C s 270 0.132284 10 C pz 357 -0.117463 13 C pz 94 0.111639 4 C px 35 0.109762 2 C s 125 0.108181 5 F pz 93 -0.107342 4 C s Vector 34 Occ=2.000000D+00 E=-6.539236D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203004 7 C s 362 -0.194246 13 C s 275 0.149820 10 C s 413 0.133754 15 F px 415 0.115851 15 F pz 268 -0.113147 10 C px 357 -0.111927 13 C pz 412 0.112302 15 F s 327 0.107848 12 F py 416 0.106552 15 F s Vector 35 Occ=2.000000D+00 E=-6.515295D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.331804 7 C s 275 -0.275306 10 C s 442 0.188250 16 F px 327 -0.141579 12 F py 446 0.141349 16 F px 385 -0.137629 14 F py 356 0.132750 13 C py 438 0.130962 16 F px 355 -0.124817 13 C px 445 -0.123525 16 F s Vector 36 Occ=2.000000D+00 E=-6.407233D-01 MO Center= -3.0D-01, -4.3D-01, -2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401851 4 C s 43 -0.282229 2 C s 211 -0.162558 8 F py 125 0.132553 5 F pz 215 -0.128831 8 F py 97 0.126583 4 C s 385 0.125977 14 F py 442 -0.120577 16 F px 182 0.115478 7 C py 207 -0.112920 8 F py Vector 37 Occ=2.000000D+00 E=-6.340652D-01 MO Center= -1.4D-01, 1.6D-01, -1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339534 7 C s 275 -0.328036 10 C s 9 -0.129625 1 F pz 37 0.130123 2 C py 184 0.129847 7 C s 95 -0.118359 4 C py 39 -0.115362 2 C s 385 0.115092 14 F py 13 -0.105064 1 F pz 356 -0.097788 13 C py Vector 38 Occ=2.000000D+00 E=-6.309268D-01 MO Center= -3.9D-01, -2.0D-01, 7.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178095 4 C s 96 -0.153310 4 C pz 154 0.118116 6 F pz 153 0.115065 6 F py 413 0.114883 15 F px 123 -0.108757 5 F px 355 -0.105177 13 C px 415 0.103159 15 F pz 92 -0.101678 4 C pz 416 0.101277 15 F s Vector 39 Occ=2.000000D+00 E=-6.131606D-01 MO Center= -2.7D-01, 3.4D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221866 10 C s 67 0.126325 3 F pz 124 -0.109945 5 F py 183 0.110325 7 C pz 327 0.110031 12 F py 154 0.107138 6 F pz 38 -0.103957 2 C pz 362 -0.103061 13 C s 68 -0.100943 3 F s 66 -0.097959 3 F py Vector 40 Occ=2.000000D+00 E=-6.088287D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.226091 11 F px 301 0.166344 11 F px 293 0.155911 11 F px 268 -0.155009 10 C px 327 -0.136187 12 F py 101 -0.131584 4 C s 300 0.125404 11 F s 275 0.114764 10 C s 43 0.109295 2 C s 264 -0.102668 10 C px Vector 41 Occ=2.000000D+00 E=-6.013626D-01 MO Center= -7.0D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231122 4 C s 211 0.184203 8 F py 241 -0.184184 9 F pz 188 -0.145946 7 C s 9 0.137073 1 F pz 245 -0.135072 9 F pz 275 -0.134324 10 C s 182 -0.131318 7 C py 215 0.131690 8 F py 207 0.126833 8 F py Vector 42 Occ=2.000000D+00 E=-5.893526D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193160 2 C px 67 0.169434 3 F pz 7 0.153136 1 F px 43 -0.149544 2 C s 71 0.134807 3 F pz 32 0.130572 2 C px 11 0.129544 1 F px 39 -0.128417 2 C s 211 0.124311 8 F py 188 -0.119539 7 C s Vector 43 Occ=2.000000D+00 E=-5.871768D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198743 7 C s 9 -0.176821 1 F pz 38 0.164415 2 C pz 65 0.142074 3 F px 154 0.142042 6 F pz 275 -0.141068 10 C s 8 -0.131958 1 F py 13 -0.132458 1 F pz 96 -0.127518 4 C pz 5 -0.121606 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288503D-01 MO Center= 1.2D+00, -9.3D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340510 10 C s 188 -0.258373 7 C s 101 0.202146 4 C s 326 0.194875 12 F px 362 -0.180452 13 C s 330 0.171413 12 F px 415 -0.162274 15 F pz 298 0.160352 11 F py 302 0.138060 11 F py 322 0.136685 12 F px Vector 45 Occ=2.000000D+00 E=-5.221218D-01 MO Center= 1.1D-02, -4.0D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.201692 4 C s 444 0.171151 16 F pz 299 0.161328 11 F pz 152 -0.154508 6 F px 448 0.154633 16 F pz 43 -0.152586 2 C s 239 -0.142668 9 F px 123 -0.140171 5 F px 303 0.140373 11 F pz 156 -0.129337 6 F px Vector 46 Occ=2.000000D+00 E=-5.152705D-01 MO Center= 8.7D-02, -3.8D-01, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.498750 7 C s 101 -0.326580 4 C s 275 -0.220052 10 C s 384 -0.195213 14 F px 444 0.166203 16 F pz 388 -0.163819 14 F px 328 0.146397 12 F pz 278 0.141622 10 C pz 448 0.140042 16 F pz 380 -0.135988 14 F px Vector 47 Occ=2.000000D+00 E=-5.148500D-01 MO Center= 7.1D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221176 14 F pz 275 -0.194954 10 C s 414 -0.185054 15 F py 443 -0.185750 16 F py 390 0.183846 14 F pz 418 -0.156359 15 F py 447 -0.154912 16 F py 382 0.154012 14 F pz 444 -0.136870 16 F pz 188 0.132752 7 C s Vector 48 Occ=2.000000D+00 E=-5.066461D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191934 14 F px 153 0.170186 6 F py 388 0.164595 14 F px 157 0.147438 6 F py 8 0.138225 1 F py 380 0.134111 14 F px 12 0.121858 1 F py 149 0.118426 6 F py 124 0.113298 5 F py 212 0.110614 8 F pz Vector 49 Occ=2.000000D+00 E=-5.015083D-01 MO Center= -4.1D-02, 3.0D-01, 1.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412491 4 C s 188 -0.401936 7 C s 328 0.237959 12 F pz 189 0.210467 7 C px 332 0.210524 12 F pz 102 0.179272 4 C px 324 0.166488 12 F pz 124 -0.157413 5 F py 123 0.134781 5 F px 8 -0.133543 1 F py Vector 50 Occ=2.000000D+00 E=-4.928394D-01 MO Center= 1.1D-01, 7.4D-02, 7.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.261311 7 C s 101 -0.191806 4 C s 66 -0.160837 3 F py 210 0.155157 8 F px 328 -0.144320 12 F pz 70 -0.141230 3 F py 214 0.130692 8 F px 332 -0.127554 12 F pz 443 -0.113203 16 F py 62 -0.112248 3 F py Vector 51 Occ=2.000000D+00 E=-4.875916D-01 MO Center= -8.5D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.492264 10 C s 188 -0.403143 7 C s 101 0.329174 4 C s 362 -0.253474 13 C s 123 -0.198788 5 F px 152 0.194205 6 F px 153 -0.178734 6 F py 127 -0.175685 5 F px 156 0.163905 6 F px 157 -0.155590 6 F py Vector 52 Occ=2.000000D+00 E=-4.845258D-01 MO Center= 6.1D-01, -1.0D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.559805 4 C s 43 -0.309087 2 C s 299 -0.227790 11 F pz 239 -0.217339 9 F px 275 -0.201336 10 C s 303 -0.199423 11 F pz 243 -0.189193 9 F px 295 -0.159120 11 F pz 235 -0.152044 9 F px 444 -0.145028 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802959D-01 MO Center= 1.8D-01, -4.5D-02, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375437 10 C s 188 -0.300169 7 C s 386 -0.161155 14 F pz 413 -0.157948 15 F px 390 -0.148852 14 F pz 212 0.141646 8 F pz 414 -0.141641 15 F py 43 -0.130939 2 C s 216 0.130398 8 F pz 65 -0.128351 3 F px Vector 54 Occ=2.000000D+00 E=-4.740986D-01 MO Center= 4.3D-01, -3.1D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.239531 10 C s 210 0.211105 8 F px 214 0.180458 8 F px 188 -0.174025 7 C s 443 0.151258 16 F py 362 -0.148701 13 C s 206 0.147274 8 F px 447 0.131360 16 F py 239 -0.127528 9 F px 386 0.127385 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714933D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188794 1 F px 275 0.184105 10 C s 11 0.164327 1 F px 413 0.163596 15 F px 65 -0.150924 3 F px 417 0.139014 15 F px 69 -0.134420 3 F px 3 0.131820 1 F px 299 -0.123553 11 F pz 444 0.121389 16 F pz Vector 56 Occ=2.000000D+00 E=-4.656928D-01 MO Center= -4.5D-02, -3.0D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364975 7 C s 152 -0.155461 6 F px 210 0.148012 8 F px 156 -0.137185 6 F px 153 -0.135248 6 F py 241 -0.133863 9 F pz 101 -0.127264 4 C s 214 0.127697 8 F px 326 0.125888 12 F px 157 -0.121320 6 F py Vector 57 Occ=2.000000D+00 E=-4.638912D-01 MO Center= 5.2D-01, -2.0D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228323 11 F py 302 0.203106 11 F py 275 -0.192329 10 C s 188 0.180001 7 C s 414 -0.166163 15 F py 294 0.159327 11 F py 152 0.149112 6 F px 418 -0.146536 15 F py 156 0.134584 6 F px 125 -0.133120 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578575D-01 MO Center= 5.7D-01, -2.7D-01, -5.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.194246 9 F py 101 0.190391 4 C s 326 0.189107 12 F px 244 -0.172089 9 F py 330 0.172119 12 F px 298 -0.154163 11 F py 210 -0.136417 8 F px 236 -0.135564 9 F py 302 -0.135740 11 F py 322 0.132513 12 F px Vector 59 Occ=2.000000D+00 E=-4.575709D-01 MO Center= 1.1D-01, 1.4D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481326 10 C s 212 -0.198645 8 F pz 188 -0.194574 7 C s 362 -0.187137 13 C s 240 0.176667 9 F py 216 -0.175589 8 F pz 326 0.169955 12 F px 244 0.155706 9 F py 330 0.150605 12 F px 101 0.149353 4 C s Vector 60 Occ=2.000000D+00 E=-4.530605D-01 MO Center= 2.6D-01, -3.1D-02, 6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.237185 7 C s 101 0.224035 4 C s 384 0.187037 14 F px 414 0.170678 15 F py 388 0.167195 14 F px 443 -0.156382 16 F py 418 0.152176 15 F py 447 -0.143438 16 F py 66 -0.137885 3 F py 380 0.130277 14 F px Vector 61 Occ=2.000000D+00 E=-4.502455D-01 MO Center= -4.5D-01, 1.6D-01, 9.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.259039 4 C s 188 -0.197390 7 C s 275 0.166976 10 C s 362 -0.157175 13 C s 414 0.140531 15 F py 444 -0.135283 16 F pz 418 0.126574 15 F py 212 0.124600 8 F pz 65 0.123706 3 F px 448 -0.121865 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468290D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.222294 3 F pz 8 0.204029 1 F py 71 -0.195332 3 F pz 9 -0.184638 1 F pz 12 0.182703 1 F py 13 -0.160320 1 F pz 63 -0.154014 3 F pz 4 0.143023 1 F py 66 -0.142016 3 F py 153 -0.132660 6 F py Vector 63 Occ=2.000000D+00 E=-4.302953D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196464 10 C s 7 0.157699 1 F px 239 -0.144198 9 F px 101 -0.143245 4 C s 11 0.138091 1 F px 123 0.138233 5 F px 243 -0.134643 9 F px 444 0.130310 16 F pz 127 0.121810 5 F px 65 0.115942 3 F px Vector 64 Occ=2.000000D+00 E=-3.980219D-01 MO Center= 2.8D-01, 2.3D-01, 3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172472 10 C pz 328 -0.160141 12 F pz 299 -0.152665 11 F pz 332 -0.152223 12 F pz 303 -0.149825 11 F pz 188 -0.128167 7 C s 362 0.124765 13 C s 357 -0.119146 13 C pz 266 0.117507 10 C pz 65 -0.115133 3 F px Vector 65 Occ=2.000000D+00 E=-3.769730D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191560 4 C s 43 -0.164155 2 C s 181 -0.150712 7 C px 94 0.142852 4 C px 95 -0.139587 4 C py 65 0.120616 3 F px 99 -0.120109 4 C py 7 0.118468 1 F px 239 0.115821 9 F px 466 0.114865 17 H s Vector 66 Occ=0.000000D+00 E=-1.580336D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.479280 4 C s 43 -2.588777 2 C s 468 1.909700 17 H s 188 -1.798719 7 C s 275 -1.442521 10 C s 362 0.887011 13 C s 189 0.776519 7 C px 102 0.758831 4 C px 45 0.581991 2 C py 44 0.533766 2 C px Vector 67 Occ=0.000000D+00 E=-1.262511D-02 MO Center= -1.9D-01, -1.5D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.275808 2 C s 362 1.844589 13 C s 101 -1.508816 4 C s 188 -1.333140 7 C s 275 -0.991388 10 C s 103 -0.683008 4 C py 278 -0.600850 10 C pz 45 -0.541188 2 C py 184 0.505870 7 C s 365 -0.470856 13 C pz Vector 68 Occ=0.000000D+00 E=-4.468884D-03 MO Center= -2.5D+00, -1.6D-02, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.937266 17 H s 43 -2.450126 2 C s 188 -1.515237 7 C s 101 1.221605 4 C s 44 1.176074 2 C px 362 0.819711 13 C s 275 -0.578087 10 C s 39 -0.550073 2 C s 190 -0.550440 7 C py 467 0.522858 17 H s Vector 69 Occ=0.000000D+00 E= 1.177562D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.383574 10 C s 362 -3.103940 13 C s 43 -2.417464 2 C s 188 -1.503286 7 C s 358 -1.493549 13 C s 276 -1.390223 10 C px 277 -0.860662 10 C py 420 0.775502 15 F s 189 -0.723485 7 C px 468 0.618735 17 H s Vector 70 Occ=0.000000D+00 E= 3.083776D-02 MO Center= -5.5D-01, -8.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.878201 4 C s 43 -4.440411 2 C s 103 1.836979 4 C py 102 1.370087 4 C px 45 1.326612 2 C py 44 -1.263801 2 C px 362 -1.183864 13 C s 191 1.097846 7 C pz 184 -0.675663 7 C s 97 -0.607327 4 C s Vector 71 Occ=0.000000D+00 E= 3.670152D-02 MO Center= -9.3D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.673549 4 C s 188 -4.994429 7 C s 43 -2.048376 2 C s 362 1.842149 13 C s 45 1.514052 2 C py 190 -1.271345 7 C py 103 1.228350 4 C py 39 1.158302 2 C s 358 1.045574 13 C s 72 -0.988075 3 F s Vector 72 Occ=0.000000D+00 E= 4.079842D-02 MO Center= 6.5D-01, -8.9D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.414901 13 C s 275 6.986868 10 C s 188 5.005431 7 C s 101 -3.928468 4 C s 365 3.135219 13 C pz 278 2.670426 10 C pz 358 1.636382 13 C s 190 1.591987 7 C py 277 -1.321231 10 C py 276 -1.290948 10 C px Vector 73 Occ=0.000000D+00 E= 5.052511D-02 MO Center= 1.2D-01, -1.8D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.760166 10 C s 188 -9.199660 7 C s 43 8.453973 2 C s 101 -4.568080 4 C s 103 -3.379291 4 C py 362 -3.351561 13 C s 191 -2.920469 7 C pz 276 -2.255792 10 C px 45 -1.965941 2 C py 364 -1.507224 13 C py Vector 74 Occ=0.000000D+00 E= 5.197837D-02 MO Center= 4.6D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.507389 10 C s 101 6.437335 4 C s 43 -5.584022 2 C s 362 3.527213 13 C s 103 2.038466 4 C py 277 1.608657 10 C py 276 1.597760 10 C px 363 1.481412 13 C px 468 1.433302 17 H s 191 1.233677 7 C pz Vector 75 Occ=0.000000D+00 E= 6.580239D-02 MO Center= 2.2D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.047332 10 C s 362 -3.857704 13 C s 101 -2.295933 4 C s 276 -2.100236 10 C px 188 1.861320 7 C s 189 -1.735749 7 C px 102 -1.716452 4 C px 45 1.162703 2 C py 271 -1.021413 10 C s 365 0.998950 13 C pz Vector 76 Occ=0.000000D+00 E= 6.881180D-02 MO Center= 8.5D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.748858 7 C s 101 -17.620223 4 C s 275 -13.954262 10 C s 43 7.398884 2 C s 102 -4.065929 4 C px 362 3.836613 13 C s 276 3.647266 10 C px 190 3.387666 7 C py 103 -3.012805 4 C py 191 2.849542 7 C pz Vector 77 Occ=0.000000D+00 E= 7.286443D-02 MO Center= -4.7D-01, -4.2D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.928579 4 C s 188 -8.374964 7 C s 275 7.515177 10 C s 43 -4.823616 2 C s 362 -4.733109 13 C s 104 3.004944 4 C pz 191 -2.686441 7 C pz 103 2.093522 4 C py 102 1.765372 4 C px 365 1.665845 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612006D-02 MO Center= -4.0D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.741142 4 C s 43 -14.231704 2 C s 188 -8.387475 7 C s 103 4.048853 4 C py 45 3.254450 2 C py 275 2.948570 10 C s 468 2.949128 17 H s 190 -1.983340 7 C py 364 -1.689212 13 C py 276 -1.623936 10 C px Vector 79 Occ=0.000000D+00 E= 8.995887D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.946173 2 C s 275 -1.837008 10 C s 104 1.779614 4 C pz 276 1.744371 10 C px 363 -1.600013 13 C px 190 -1.438653 7 C py 102 1.381223 4 C px 364 1.290408 13 C py 46 -1.206134 2 C pz 191 1.082386 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610293D-02 MO Center= 1.2D-01, -6.0D-02, 8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.937436 2 C s 188 -4.253586 7 C s 362 3.060105 13 C s 277 -2.900897 10 C py 468 -2.850195 17 H s 275 2.435410 10 C s 101 -2.168473 4 C s 365 -1.914363 13 C pz 184 -1.887232 7 C s 45 -1.681909 2 C py Vector 81 Occ=0.000000D+00 E= 9.888714D-02 MO Center= -3.5D-01, 1.0D-01, 9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.013227 2 C s 275 -4.822087 10 C s 362 3.612236 13 C s 277 3.308367 10 C py 101 -3.247802 4 C s 191 2.808312 7 C pz 45 -2.574334 2 C py 102 2.513730 4 C px 104 -2.081805 4 C pz 189 2.019249 7 C px Vector 82 Occ=0.000000D+00 E= 1.032763D-01 MO Center= -6.6D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.518200 4 C s 275 -9.042435 10 C s 44 -4.768344 2 C px 102 4.535925 4 C px 468 -4.130917 17 H s 276 2.645771 10 C px 188 2.570858 7 C s 277 2.580712 10 C py 278 2.080911 10 C pz 190 1.391778 7 C py Vector 83 Occ=0.000000D+00 E= 1.060468D-01 MO Center= -9.4D-01, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.821431 4 C s 188 -11.604126 7 C s 43 -10.179617 2 C s 275 -4.901754 10 C s 102 4.671478 4 C px 468 4.167549 17 H s 189 3.745984 7 C px 276 2.645497 10 C px 278 2.348889 10 C pz 362 2.208089 13 C s Vector 84 Occ=0.000000D+00 E= 1.102418D-01 MO Center= -6.5D-01, 1.7D-01, 9.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.274272 10 C s 362 -12.103855 13 C s 188 -6.552205 7 C s 468 -4.761696 17 H s 365 3.922642 13 C pz 104 -2.890333 4 C pz 101 2.752705 4 C s 44 -2.401341 2 C px 102 -2.381131 4 C px 271 2.065142 10 C s Vector 85 Occ=0.000000D+00 E= 1.160995D-01 MO Center= -8.2D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.530222 10 C s 188 -3.749728 7 C s 362 -2.797999 13 C s 103 -2.598030 4 C py 468 2.302083 17 H s 101 -1.996277 4 C s 278 -1.984493 10 C pz 365 1.635482 13 C pz 277 -1.605894 10 C py 276 -1.524986 10 C px Vector 86 Occ=0.000000D+00 E= 1.185542D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.855645 4 C s 43 -11.087907 2 C s 45 4.649529 2 C py 468 -3.883792 17 H s 103 3.532297 4 C py 102 -3.460685 4 C px 362 3.430836 13 C s 44 -3.263836 2 C px 46 -2.326224 2 C pz 276 -1.430419 10 C px Vector 87 Occ=0.000000D+00 E= 1.289290D-01 MO Center= 2.9D-01, 8.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.021586 10 C s 188 -22.807926 7 C s 362 -21.568855 13 C s 101 20.029277 4 C s 43 -12.720710 2 C s 191 -7.141563 7 C pz 278 6.664692 10 C pz 365 4.833982 13 C pz 190 -4.773778 7 C py 276 -4.769082 10 C px Vector 88 Occ=0.000000D+00 E= 1.414763D-01 MO Center= 4.3D-01, -1.1D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.709283 4 C s 188 -15.104501 7 C s 189 14.071679 7 C px 275 -8.908160 10 C s 102 6.348175 4 C px 43 -5.022129 2 C s 278 4.149233 10 C pz 276 -3.644131 10 C px 44 -3.196709 2 C px 190 3.156599 7 C py Vector 89 Occ=0.000000D+00 E= 1.497940D-01 MO Center= -5.6D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.290131 7 C s 275 -39.913026 10 C s 101 -14.559613 4 C s 278 10.992862 10 C pz 191 9.952482 7 C pz 102 -9.898668 4 C px 43 -9.174791 2 C s 276 8.468977 10 C px 190 6.146733 7 C py 104 -5.149686 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571338D-01 MO Center= 1.9D-01, -1.9D-02, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.796798 13 C s 43 -17.804647 2 C s 278 -12.269948 10 C pz 189 -11.177933 7 C px 102 -9.102998 4 C px 103 8.456712 4 C py 275 -6.147071 10 C s 365 -5.346916 13 C pz 190 -5.049941 7 C py 45 4.796551 2 C py Vector 91 Occ=0.000000D+00 E= 1.596768D-01 MO Center= 6.4D-01, -1.7D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.229780 4 C s 275 -35.155435 10 C s 188 -19.143705 7 C s 362 18.019516 13 C s 189 11.225365 7 C px 43 -8.469105 2 C s 277 7.619127 10 C py 102 7.208973 4 C px 191 6.244277 7 C pz 190 -6.163682 7 C py Vector 92 Occ=0.000000D+00 E= 1.652472D-01 MO Center= 4.0D-01, -1.9D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -19.406701 10 C s 43 19.146432 2 C s 188 14.336686 7 C s 278 10.959881 10 C pz 189 9.518822 7 C px 362 -8.569662 13 C s 103 -7.868855 4 C py 191 6.783128 7 C pz 102 6.173635 4 C px 101 -5.566025 4 C s Vector 93 Occ=0.000000D+00 E= 1.716750D-01 MO Center= -4.4D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.829948 2 C s 188 -28.729723 7 C s 101 -19.990892 4 C s 362 14.975511 13 C s 103 -11.581435 4 C py 191 -6.519745 7 C pz 45 -6.344892 2 C py 189 4.481048 7 C px 365 -4.464471 13 C pz 102 3.980220 4 C px Vector 94 Occ=0.000000D+00 E= 1.817532D-01 MO Center= 1.0D-01, -1.4D-01, 4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.688553 7 C s 101 -17.130325 4 C s 362 -12.663923 13 C s 43 7.708191 2 C s 278 6.407581 10 C pz 103 -3.732387 4 C py 190 3.324499 7 C py 365 3.145019 13 C pz 102 -1.760089 4 C px 191 1.673130 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857555D-01 MO Center= -2.8D-01, 2.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.662055 13 C s 43 -13.788501 2 C s 188 12.259271 7 C s 275 -10.869554 10 C s 101 -10.389157 4 C s 189 -9.923105 7 C px 102 -9.538432 4 C px 278 -9.500566 10 C pz 103 6.183633 4 C py 365 -5.841511 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878870D-01 MO Center= -1.7D-01, 3.0D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.292290 10 C s 188 -24.873986 7 C s 101 23.086093 4 C s 362 -22.588946 13 C s 43 -11.880952 2 C s 276 -7.353699 10 C px 365 5.581652 13 C pz 44 -4.579627 2 C px 191 -3.899441 7 C pz 103 3.193413 4 C py Vector 97 Occ=0.000000D+00 E= 1.998661D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.904673 4 C s 43 -30.520926 2 C s 188 -26.276810 7 C s 103 8.862443 4 C py 362 8.865015 13 C s 45 6.540487 2 C py 102 6.087561 4 C px 275 -5.473630 10 C s 278 -4.961573 10 C pz 189 3.687457 7 C px Vector 98 Occ=0.000000D+00 E= 2.090158D-01 MO Center= -8.3D-01, 1.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.692265 4 C s 43 -12.119606 2 C s 188 -9.564700 7 C s 189 4.799423 7 C px 102 4.621794 4 C px 468 4.383488 17 H s 39 -4.129966 2 C s 467 3.266863 17 H s 362 -2.954697 13 C s 184 -2.820177 7 C s Vector 99 Occ=0.000000D+00 E= 2.166136D-01 MO Center= 9.2D-01, -3.2D-01, 6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.794419 10 C s 188 -21.725815 7 C s 362 -19.519534 13 C s 43 11.184682 2 C s 276 -5.349422 10 C px 103 -5.138208 4 C py 365 4.211285 13 C pz 278 4.064478 10 C pz 277 -3.878338 10 C py 102 3.645368 4 C px Vector 100 Occ=0.000000D+00 E= 2.214377D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.368191 4 C s 188 -4.334538 7 C s 43 -3.376701 2 C s 271 -2.410327 10 C s 102 2.051427 4 C px 189 2.010366 7 C px 358 1.957744 13 C s 159 -1.671246 6 F s 44 -1.507085 2 C px 100 -1.416708 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308209D-01 MO Center= 3.6D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.589580 7 C s 101 -30.313128 4 C s 275 -20.560044 10 C s 43 14.836028 2 C s 191 4.968158 7 C pz 102 -4.188222 4 C px 190 3.998947 7 C py 278 3.999679 10 C pz 103 -3.595495 4 C py 45 -2.838160 2 C py Vector 102 Occ=0.000000D+00 E= 2.332232D-01 MO Center= -1.4D-01, 1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.878813 4 C s 275 -11.321943 10 C s 43 -9.838324 2 C s 189 4.863622 7 C px 191 3.714386 7 C pz 358 3.178380 13 C s 362 3.040624 13 C s 271 -2.764113 10 C s 102 2.667673 4 C px 45 2.613500 2 C py Vector 103 Occ=0.000000D+00 E= 2.390406D-01 MO Center= -3.7D-01, -3.9D-02, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.765918 7 C s 275 9.571900 10 C s 101 -8.084261 4 C s 362 -7.859294 13 C s 97 -6.422525 4 C s 189 -5.291610 7 C px 39 5.083553 2 C s 43 -5.105706 2 C s 102 -3.298917 4 C px 358 -2.337162 13 C s Vector 104 Occ=0.000000D+00 E= 2.457019D-01 MO Center= 3.4D-01, -1.6D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.363364 10 C s 362 -13.533180 13 C s 358 8.176608 13 C s 188 7.534534 7 C s 101 -4.597513 4 C s 365 4.023895 13 C pz 276 -3.518313 10 C px 189 -3.135162 7 C px 278 3.035980 10 C pz 43 -3.012736 2 C s Vector 105 Occ=0.000000D+00 E= 2.500980D-01 MO Center= -1.3D-01, 6.2D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.749046 4 C s 275 -11.956308 10 C s 43 -11.328034 2 C s 189 5.837483 7 C px 188 -5.792426 7 C s 358 -4.006600 13 C s 102 3.599736 4 C px 277 3.611390 10 C py 103 3.517636 4 C py 191 3.429396 7 C pz Vector 106 Occ=0.000000D+00 E= 2.509987D-01 MO Center= 5.1D-03, 1.1D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.964521 4 C s 43 10.354921 2 C s 188 -8.906992 7 C s 275 8.623168 10 C s 358 -3.163483 13 C s 103 -2.729611 4 C py 97 2.679967 4 C s 278 -2.629305 10 C pz 45 -2.472568 2 C py 276 -2.104735 10 C px Vector 107 Occ=0.000000D+00 E= 2.635493D-01 MO Center= -8.2D-02, -5.4D-01, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.144407 4 C s 188 -9.949901 7 C s 43 -8.710252 2 C s 358 6.291190 13 C s 184 -4.860843 7 C s 275 -3.894614 10 C s 102 3.581404 4 C px 189 3.575471 7 C px 97 -3.284120 4 C s 246 2.303146 9 F s Vector 108 Occ=0.000000D+00 E= 2.710729D-01 MO Center= 5.2D-01, -4.6D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.496599 4 C s 188 -18.921590 7 C s 43 -15.120795 2 C s 275 12.728516 10 C s 362 -8.552059 13 C s 184 6.733301 7 C s 189 4.671565 7 C px 102 4.283344 4 C px 103 3.465564 4 C py 217 -3.310827 8 F s Vector 109 Occ=0.000000D+00 E= 2.743740D-01 MO Center= 6.0D-01, 6.4D-01, -6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.215266 7 C s 101 -14.880910 4 C s 275 -9.786636 10 C s 43 6.814461 2 C s 271 6.554593 10 C s 362 3.418345 13 C s 39 -2.798569 2 C s 276 2.717246 10 C px 304 -2.512183 11 F s 97 -2.436690 4 C s Vector 110 Occ=0.000000D+00 E= 2.797852D-01 MO Center= -5.4D-02, -3.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.609462 10 C s 362 -19.063181 13 C s 101 -12.421377 4 C s 365 5.517349 13 C pz 191 -5.259484 7 C pz 189 -5.216829 7 C px 188 -5.057713 7 C s 276 -5.026066 10 C px 277 -4.400238 10 C py 358 3.788020 13 C s Vector 111 Occ=0.000000D+00 E= 2.935458D-01 MO Center= 5.6D-03, 4.0D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.116750 4 C s 188 -18.331321 7 C s 275 -14.709889 10 C s 39 -8.433517 2 C s 189 8.301567 7 C px 102 6.568526 4 C px 468 4.889653 17 H s 271 -4.602691 10 C s 44 4.279022 2 C px 304 3.486022 11 F s Vector 112 Occ=0.000000D+00 E= 3.027334D-01 MO Center= -3.8D-01, -3.2D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.032532 7 C s 275 -19.084763 10 C s 101 -12.463375 4 C s 191 6.586751 7 C pz 278 5.468107 10 C pz 102 -4.426451 4 C px 276 4.378263 10 C px 362 -4.304526 13 C s 190 4.248368 7 C py 97 4.142298 4 C s Vector 113 Occ=0.000000D+00 E= 3.085920D-01 MO Center= 4.2D-02, -3.5D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.765846 7 C s 275 -15.868798 10 C s 101 14.648345 4 C s 43 -8.564231 2 C s 191 5.857788 7 C pz 97 5.510259 4 C s 184 -4.305225 7 C s 271 4.198469 10 C s 103 4.106363 4 C py 278 4.067395 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150626D-01 MO Center= 1.7D-01, -4.0D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.035163 7 C s 275 -5.924516 10 C s 101 -4.482029 4 C s 184 3.760246 7 C s 189 -3.217075 7 C px 191 3.095076 7 C pz 43 -2.677252 2 C s 190 2.631313 7 C py 246 -2.133033 9 F s 103 1.853652 4 C py Vector 115 Occ=0.000000D+00 E= 3.172319D-01 MO Center= 3.9D-01, 3.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.183408 10 C s 101 -4.599507 4 C s 276 -4.130999 10 C px 362 -3.404976 13 C s 358 3.250960 13 C s 39 -2.827387 2 C s 104 -2.234772 4 C pz 102 -2.210502 4 C px 188 -2.052676 7 C s 72 1.891228 3 F s Vector 116 Occ=0.000000D+00 E= 3.212716D-01 MO Center= 7.3D-01, 3.0D-01, 8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.291117 10 C s 101 -8.466073 4 C s 362 -4.427117 13 C s 276 -3.822235 10 C px 184 -3.289847 7 C s 189 -3.217535 7 C px 188 3.107588 7 C s 391 -2.611682 14 F s 277 -2.182335 10 C py 333 -2.137495 12 F s Vector 117 Occ=0.000000D+00 E= 3.275348D-01 MO Center= 5.5D-01, 2.2D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.452884 13 C s 44 -2.952316 2 C px 101 2.403983 4 C s 184 2.311162 7 C s 275 -2.312365 10 C s 468 -2.070029 17 H s 97 -2.041352 4 C s 39 1.980348 2 C s 190 1.681393 7 C py 363 -1.597514 13 C px Vector 118 Occ=0.000000D+00 E= 3.302804D-01 MO Center= 1.2D-01, -3.1D-01, 6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.210970 4 C s 188 4.798423 7 C s 43 -3.636347 2 C s 362 -3.631237 13 C s 275 -3.366195 10 C s 278 2.878222 10 C pz 102 2.366871 4 C px 39 -1.837669 2 C s 271 1.764020 10 C s 191 1.630298 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347471D-01 MO Center= 4.4D-01, 1.2D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.658353 4 C s 362 -9.143626 13 C s 278 6.662253 10 C pz 102 3.868401 4 C px 189 3.386192 7 C px 43 -3.180752 2 C s 97 3.124203 4 C s 271 -2.546056 10 C s 159 -2.332721 6 F s 190 2.274041 7 C py Vector 120 Occ=0.000000D+00 E= 3.403123D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.161075 13 C s 275 13.204887 10 C s 188 6.273319 7 C s 101 -5.366650 4 C s 102 -3.843150 4 C px 278 3.779223 10 C pz 277 -3.096996 10 C py 365 2.823047 13 C pz 304 -2.342543 11 F s 276 -2.147482 10 C px Vector 121 Occ=0.000000D+00 E= 3.515392D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.847521 2 C s 101 -10.103852 4 C s 275 -4.541471 10 C s 188 4.081999 7 C s 102 3.378194 4 C px 103 -3.383598 4 C py 39 2.568814 2 C s 45 -2.500812 2 C py 278 1.954046 10 C pz 362 -1.857049 13 C s Vector 122 Occ=0.000000D+00 E= 3.543634D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.421192 13 C s 97 3.228825 4 C s 14 2.712513 1 F s 44 -2.454697 2 C px 43 -2.375174 2 C s 468 -2.356883 17 H s 104 -2.339322 4 C pz 102 -2.303600 4 C px 278 -2.082121 10 C pz 358 1.763133 13 C s Vector 123 Occ=0.000000D+00 E= 3.560315D-01 MO Center= -2.3D-01, 8.1D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.425935 2 C s 101 -3.691267 4 C s 271 2.832920 10 C s 449 1.963023 16 F s 102 -1.914887 4 C px 275 -1.901801 10 C s 72 -1.853137 3 F s 44 1.839184 2 C px 217 1.676595 8 F s 190 1.583330 7 C py Vector 124 Occ=0.000000D+00 E= 3.612032D-01 MO Center= 6.9D-03, -3.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.513547 7 C pz 189 4.229104 7 C px 43 3.845826 2 C s 101 -3.294674 4 C s 104 -2.434234 4 C pz 130 2.193527 5 F s 333 -2.105755 12 F s 103 -2.001035 4 C py 276 -1.780487 10 C px 271 -1.736521 10 C s Vector 125 Occ=0.000000D+00 E= 3.671942D-01 MO Center= -4.9D-03, -5.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.886067 10 C s 101 7.263317 4 C s 188 -6.371790 7 C s 43 -4.556086 2 C s 278 3.839933 10 C pz 102 -3.714910 4 C px 190 -3.690318 7 C py 362 -3.613809 13 C s 103 3.148375 4 C py 39 2.562529 2 C s Vector 126 Occ=0.000000D+00 E= 3.720986D-01 MO Center= -6.8D-02, 8.5D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.332813 2 C s 101 -10.130590 4 C s 103 -4.766868 4 C py 277 -4.564939 10 C py 39 4.496530 2 C s 97 -4.459148 4 C s 278 -3.875171 10 C pz 275 3.506308 10 C s 364 3.002150 13 C py 468 -2.310589 17 H s Vector 127 Occ=0.000000D+00 E= 3.746023D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.484570 13 C s 43 -7.670874 2 C s 275 -4.839461 10 C s 468 4.141675 17 H s 97 -3.688381 4 C s 184 2.824153 7 C s 358 -2.642692 13 C s 365 -2.530262 13 C pz 190 2.432803 7 C py 217 -2.255185 8 F s Vector 128 Occ=0.000000D+00 E= 3.838119D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.125304 10 C s 362 -7.674200 13 C s 104 6.051498 4 C pz 276 -5.868996 10 C px 43 -5.249271 2 C s 188 -4.779071 7 C s 101 4.587930 4 C s 184 -4.334258 7 C s 191 -3.946361 7 C pz 271 2.759125 10 C s Vector 129 Occ=0.000000D+00 E= 3.881583D-01 MO Center= 5.1D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.288326 2 C s 189 6.354686 7 C px 362 -6.376393 13 C s 101 -5.525404 4 C s 278 4.802690 10 C pz 103 -4.629316 4 C py 39 3.956386 2 C s 104 -3.859685 4 C pz 190 2.884166 7 C py 276 -2.780930 10 C px Vector 130 Occ=0.000000D+00 E= 3.924344D-01 MO Center= -4.9D-01, 3.5D-01, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.689183 4 C s 43 -17.105202 2 C s 275 -7.589855 10 C s 189 3.909913 7 C px 271 3.895267 10 C s 358 -3.846014 13 C s 102 3.581780 4 C px 420 3.416391 15 F s 39 3.008338 2 C s 362 -2.702941 13 C s Vector 131 Occ=0.000000D+00 E= 4.046966D-01 MO Center= 1.2D-01, -3.2D-01, 1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.358968 7 C s 43 -18.079030 2 C s 362 -12.628454 13 C s 189 -7.150395 7 C px 103 6.744605 4 C py 102 -6.483049 4 C px 191 5.664772 7 C pz 101 -5.098142 4 C s 45 3.589818 2 C py 275 -3.588860 10 C s Vector 132 Occ=0.000000D+00 E= 4.075132D-01 MO Center= 8.4D-02, -1.4D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.379500 10 C s 188 -18.121218 7 C s 189 -11.733202 7 C px 278 -11.618382 10 C pz 190 -8.619421 7 C py 101 -6.057743 4 C s 103 5.959746 4 C py 191 -5.692786 7 C pz 43 -5.448027 2 C s 102 -3.263738 4 C px Vector 133 Occ=0.000000D+00 E= 4.143980D-01 MO Center= -2.6D-02, 2.1D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.409641 7 C s 275 -31.311704 10 C s 101 -20.329144 4 C s 43 16.653649 2 C s 362 12.289136 13 C s 191 7.397011 7 C pz 276 4.236831 10 C px 72 -3.712450 3 F s 45 -3.512394 2 C py 14 -3.258531 1 F s Vector 134 Occ=0.000000D+00 E= 4.176829D-01 MO Center= 1.3D-01, 1.3D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.151670 4 C s 188 -37.608164 7 C s 43 -17.902987 2 C s 362 12.226289 13 C s 275 -9.680374 10 C s 189 9.080260 7 C px 102 7.497791 4 C px 278 -6.605374 10 C pz 103 6.258166 4 C py 190 -5.289021 7 C py Vector 135 Occ=0.000000D+00 E= 4.228896D-01 MO Center= 3.2D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -27.074058 7 C s 101 25.252756 4 C s 43 -9.505789 2 C s 275 7.433513 10 C s 271 -6.372545 10 C s 190 -5.684034 7 C py 103 4.943239 4 C py 304 4.369270 11 F s 189 4.116500 7 C px 184 4.057655 7 C s Vector 136 Occ=0.000000D+00 E= 4.300594D-01 MO Center= 3.8D-01, -8.6D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.099418 7 C s 101 -21.794836 4 C s 275 -19.790962 10 C s 43 6.113747 2 C s 276 5.289490 10 C px 278 4.903620 10 C pz 358 -4.746991 13 C s 102 -4.426846 4 C px 449 4.163475 16 F s 97 3.695697 4 C s Vector 137 Occ=0.000000D+00 E= 4.416467D-01 MO Center= 3.2D-01, -1.5D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.507415 10 C s 188 51.694799 7 C s 362 32.076109 13 C s 43 -16.880146 2 C s 101 -11.511604 4 C s 102 -11.028816 4 C px 276 9.281045 10 C px 103 8.691751 4 C py 189 -8.249679 7 C px 365 -7.129316 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424953D-01 MO Center= -4.2D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.752561 4 C s 188 -20.665923 7 C s 362 -10.763331 13 C s 189 8.246537 7 C px 102 7.396049 4 C px 184 6.114573 7 C s 97 -5.953110 4 C s 278 4.791975 10 C pz 43 -3.254867 2 C s 358 -3.225493 13 C s Vector 139 Occ=0.000000D+00 E= 4.521017D-01 MO Center= 2.3D-01, 7.4D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.747646 10 C s 188 -27.483079 7 C s 362 -22.631381 13 C s 43 12.056886 2 C s 101 -10.578045 4 C s 191 -7.488443 7 C pz 276 -5.890374 10 C px 365 5.090969 13 C pz 277 -4.947985 10 C py 103 -4.157822 4 C py Vector 140 Occ=0.000000D+00 E= 4.618142D-01 MO Center= 3.8D-01, -1.4D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.086699 10 C s 188 -42.400418 7 C s 43 -17.935807 2 C s 101 13.853310 4 C s 191 -12.536915 7 C pz 189 -9.554221 7 C px 278 -8.932014 10 C pz 276 -8.835713 10 C px 362 -7.188114 13 C s 277 -6.116020 10 C py Vector 141 Occ=0.000000D+00 E= 4.668880D-01 MO Center= 6.1D-02, 1.4D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.893592 10 C s 101 18.214304 4 C s 362 -16.105236 13 C s 184 -9.771986 7 C s 188 -8.327475 7 C s 43 -5.737654 2 C s 358 4.650100 13 C s 102 4.534883 4 C px 72 -4.252809 3 F s 39 4.020850 2 C s Vector 142 Occ=0.000000D+00 E= 4.787892D-01 MO Center= -1.7D-01, -1.7D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.616301 7 C s 101 19.293503 4 C s 275 -12.263388 10 C s 97 10.046445 4 C s 184 -9.211272 7 C s 102 6.312364 4 C px 246 6.238278 9 F s 362 5.951062 13 C s 189 5.861076 7 C px 159 -4.929119 6 F s Vector 143 Occ=0.000000D+00 E= 4.911706D-01 MO Center= 6.1D-01, -2.0D-01, 1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -27.346554 13 C s 188 27.081394 7 C s 275 24.504907 10 C s 101 -23.899095 4 C s 278 10.145832 10 C pz 97 -7.929260 4 C s 184 7.967746 7 C s 43 7.217984 2 C s 190 6.315280 7 C py 217 -6.230225 8 F s Vector 144 Occ=0.000000D+00 E= 5.001609D-01 MO Center= -4.3D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.648362 4 C s 43 -36.532734 2 C s 362 -13.900748 13 C s 275 12.283993 10 C s 103 10.420263 4 C py 184 -10.384382 7 C s 39 -9.170729 2 C s 45 7.255076 2 C py 188 -5.805818 7 C s 130 -5.342377 5 F s Vector 145 Occ=0.000000D+00 E= 5.066259D-01 MO Center= -3.4D-01, 2.7D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.320216 10 C s 101 23.365747 4 C s 188 -22.960353 7 C s 362 -13.649258 13 C s 43 -10.536602 2 C s 97 9.755314 4 C s 333 -6.832270 12 F s 130 -6.100833 5 F s 276 -5.851782 10 C px 277 -4.411685 10 C py Vector 146 Occ=0.000000D+00 E= 5.230733D-01 MO Center= 3.6D-01, -4.1D-02, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.433287 7 C s 362 -19.485944 13 C s 271 -15.008507 10 C s 101 -13.980885 4 C s 275 8.230972 10 C s 217 -6.638171 8 F s 278 6.528074 10 C pz 189 -6.315319 7 C px 190 5.753963 7 C py 102 -5.558138 4 C px Vector 147 Occ=0.000000D+00 E= 5.254929D-01 MO Center= 9.8D-02, -1.1D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.542211 4 C s 271 16.671018 10 C s 188 -10.506234 7 C s 43 -9.955352 2 C s 184 -9.748284 7 C s 39 -6.718939 2 C s 275 -6.420453 10 C s 103 5.033696 4 C py 358 -4.904039 13 C s 333 -4.557008 12 F s Vector 148 Occ=0.000000D+00 E= 5.510702D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.166197 4 C s 43 -32.057813 2 C s 275 -16.245184 10 C s 358 12.729491 13 C s 39 -9.999523 2 C s 103 8.739755 4 C py 188 -7.075148 7 C s 184 6.816531 7 C s 45 6.102812 2 C py 189 5.874021 7 C px Vector 149 Occ=0.000000D+00 E= 5.629861D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.325238 13 C s 184 10.766714 7 C s 101 8.225335 4 C s 97 7.230892 4 C s 274 6.212757 10 C pz 43 -5.413359 2 C s 271 4.166716 10 C s 39 -4.099380 2 C s 42 3.916407 2 C pz 14 -3.341966 1 F s Vector 150 Occ=0.000000D+00 E= 5.696408D-01 MO Center= -5.8D-01, 4.1D-01, -2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.843997 10 C s 188 -11.477176 7 C s 362 -9.803107 13 C s 358 -8.812173 13 C s 184 -5.160682 7 C s 39 4.858218 2 C s 449 4.260171 16 F s 97 4.106525 4 C s 40 3.267289 2 C px 101 3.280020 4 C s Vector 151 Occ=0.000000D+00 E= 5.888262D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.917978 4 C s 43 -13.712999 2 C s 39 8.060205 2 C s 97 -6.397614 4 C s 358 -4.519299 13 C s 98 4.195368 4 C px 184 -4.207558 7 C s 188 -3.612145 7 C s 102 3.402452 4 C px 103 3.407333 4 C py Vector 152 Occ=0.000000D+00 E= 6.120177D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.278497 7 C s 184 -14.899458 7 C s 362 -10.197994 13 C s 39 -7.973831 2 C s 275 7.402487 10 C s 101 -7.230216 4 C s 98 5.850103 4 C px 43 -5.531740 2 C s 41 -5.106095 2 C py 72 4.375412 3 F s Vector 153 Occ=0.000000D+00 E= 6.277233D-01 MO Center= 1.2D-01, -3.2D-01, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.093736 10 C s 275 17.136986 10 C s 184 -10.317008 7 C s 358 10.078622 13 C s 43 -7.432497 2 C s 97 -7.237539 4 C s 361 5.280960 13 C pz 39 -5.021649 2 C s 188 -4.868884 7 C s 273 -4.643595 10 C py Vector 154 Occ=0.000000D+00 E= 6.323549D-01 MO Center= -5.9D-01, 4.4D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.837718 4 C s 188 -14.617223 7 C s 184 -10.514353 7 C s 101 8.163019 4 C s 93 -5.223998 4 C s 275 4.922193 10 C s 271 4.767626 10 C s 391 4.180731 14 F s 43 4.098352 2 C s 14 -3.987302 1 F s Vector 155 Occ=0.000000D+00 E= 6.411728D-01 MO Center= 3.0D-01, -5.7D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.604424 13 C s 101 -8.245911 4 C s 39 7.935894 2 C s 275 7.377607 10 C s 97 6.857803 4 C s 354 -5.880260 13 C s 420 -5.182511 15 F s 43 4.726048 2 C s 99 -3.759217 4 C py 449 -3.564512 16 F s Vector 156 Occ=0.000000D+00 E= 6.501702D-01 MO Center= 4.5D-01, 6.9D-02, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.454190 13 C s 101 -10.927085 4 C s 97 10.295748 4 C s 184 -9.333453 7 C s 275 7.734393 10 C s 271 -7.302767 10 C s 274 -6.844715 10 C pz 188 5.979795 7 C s 185 -5.853263 7 C px 362 -5.194034 13 C s Vector 157 Occ=0.000000D+00 E= 6.559911D-01 MO Center= 4.5D-02, -3.3D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.337662 7 C s 188 6.864372 7 C s 275 5.407997 10 C s 189 -4.451817 7 C px 362 -4.109373 13 C s 358 3.754211 13 C s 130 -3.690272 5 F s 72 3.637791 3 F s 43 -3.468051 2 C s 246 -3.447218 9 F s Vector 158 Occ=0.000000D+00 E= 6.720860D-01 MO Center= 1.7D-01, -2.7D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.001444 7 C s 188 -12.938432 7 C s 275 11.959206 10 C s 101 11.752687 4 C s 271 -11.108241 10 C s 39 -10.046648 2 C s 358 9.409881 13 C s 43 -7.645693 2 C s 362 -5.795289 13 C s 246 -5.438516 9 F s Vector 159 Occ=0.000000D+00 E= 6.762384D-01 MO Center= -1.6D-01, 4.3D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.602202 10 C s 39 12.431465 2 C s 97 -9.189757 4 C s 101 -6.563188 4 C s 275 5.832004 10 C s 14 -5.673272 1 F s 184 5.238834 7 C s 159 4.496607 6 F s 267 -4.197831 10 C s 304 -3.733650 11 F s Vector 160 Occ=0.000000D+00 E= 6.876603D-01 MO Center= -2.0D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.933156 2 C s 275 16.596631 10 C s 358 15.870051 13 C s 101 15.667174 4 C s 184 10.847597 7 C s 271 -9.611214 10 C s 97 -8.957799 4 C s 362 -8.808345 13 C s 43 -7.039243 2 C s 188 -6.763220 7 C s Vector 161 Occ=0.000000D+00 E= 6.978862D-01 MO Center= 2.6D-01, -2.9D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.773690 7 C s 97 21.566019 4 C s 271 20.621330 10 C s 184 -11.164216 7 C s 362 -10.207529 13 C s 304 -8.683299 11 F s 333 -7.998134 12 F s 358 -7.868171 13 C s 101 -7.375383 4 C s 159 -6.258859 6 F s Vector 162 Occ=0.000000D+00 E= 7.109244D-01 MO Center= -1.8D-01, 1.4D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.157856 4 C s 358 -18.120825 13 C s 275 -13.169173 10 C s 43 -10.489074 2 C s 271 8.400073 10 C s 97 6.399717 4 C s 159 -5.671930 6 F s 420 5.563516 15 F s 103 4.581502 4 C py 354 4.280229 13 C s Vector 163 Occ=0.000000D+00 E= 7.293491D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.511255 10 C s 275 15.259268 10 C s 97 14.880657 4 C s 362 -9.207006 13 C s 39 -7.712996 2 C s 188 -6.806548 7 C s 333 5.979953 12 F s 184 4.355312 7 C s 43 4.332949 2 C s 217 -4.096676 8 F s Vector 164 Occ=0.000000D+00 E= 7.534609D-01 MO Center= 3.9D-01, -1.3D-01, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.551725 7 C s 275 -19.950011 10 C s 39 13.355825 2 C s 101 -13.418936 4 C s 43 7.860999 2 C s 184 -7.706221 7 C s 271 -5.424710 10 C s 360 5.375679 13 C py 391 4.909207 14 F s 246 4.555000 9 F s Vector 165 Occ=0.000000D+00 E= 7.664840D-01 MO Center= -2.5D-01, -1.8D-01, -1.4D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.339599 7 C s 101 16.348531 4 C s 39 -15.983735 2 C s 188 -12.798123 7 C s 358 -12.468606 13 C s 275 11.971202 10 C s 43 -8.122743 2 C s 217 -5.500611 8 F s 180 -5.435675 7 C s 362 -4.861002 13 C s Vector 166 Occ=0.000000D+00 E= 7.858640D-01 MO Center= -9.6D-01, 6.0D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.831565 13 C s 275 -12.081328 10 C s 39 -11.915978 2 C s 188 11.398779 7 C s 271 -10.717815 10 C s 184 7.622077 7 C s 101 -7.278777 4 C s 97 6.718161 4 C s 362 6.212501 13 C s 14 6.145575 1 F s Vector 167 Occ=0.000000D+00 E= 7.991812D-01 MO Center= -2.6D-01, 2.0D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.019661 4 C s 271 -21.993015 10 C s 39 -20.457027 2 C s 358 17.456521 13 C s 275 7.783076 10 C s 93 -5.626883 4 C s 99 5.024114 4 C py 267 4.800007 10 C s 185 4.259354 7 C px 333 4.102519 12 F s Vector 168 Occ=0.000000D+00 E= 8.097560D-01 MO Center= 5.7D-01, 1.0D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.514521 2 C s 271 7.382013 10 C s 275 6.077065 10 C s 362 -5.027289 13 C s 184 -4.203038 7 C s 14 -4.130522 1 F s 186 -3.902336 7 C py 35 -3.841258 2 C s 101 3.438032 4 C s 449 2.896634 16 F s Vector 169 Occ=0.000000D+00 E= 8.263260D-01 MO Center= -8.8D-02, -4.8D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.952010 7 C s 271 -14.351903 10 C s 97 -10.639746 4 C s 101 -8.064208 4 C s 43 7.885051 2 C s 180 -5.602855 7 C s 187 5.358406 7 C pz 358 -5.107330 13 C s 449 4.925385 16 F s 359 4.717096 13 C px Vector 170 Occ=0.000000D+00 E= 8.876139D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.944000 4 C s 275 -6.445443 10 C s 188 -4.057826 7 C s 130 -3.840467 5 F s 185 -3.713605 7 C px 189 3.350695 7 C px 102 3.041500 4 C px 333 2.893938 12 F s 100 2.871377 4 C pz 273 -2.741311 10 C py Vector 171 Occ=0.000000D+00 E= 9.144592D-01 MO Center= -3.2D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.805515 10 C s 97 -11.116009 4 C s 186 -7.625889 7 C py 358 -6.489697 13 C s 100 -5.845584 4 C pz 39 5.608618 2 C s 246 4.922333 9 F s 273 4.731038 10 C py 130 4.433094 5 F s 217 -4.197418 8 F s Vector 172 Occ=0.000000D+00 E= 9.721047D-01 MO Center= -6.6D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.840977 2 C s 271 7.088469 10 C s 275 5.183158 10 C s 40 4.720550 2 C px 333 -3.622214 12 F s 98 -3.576621 4 C px 101 3.530927 4 C s 362 -3.546309 13 C s 273 3.050359 10 C py 35 -2.837156 2 C s Vector 173 Occ=0.000000D+00 E= 9.815189D-01 MO Center= -5.1D-01, 2.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.962118 7 C s 275 -6.882060 10 C s 358 -5.704451 13 C s 271 4.609310 10 C s 362 4.024894 13 C s 304 -3.122582 11 F s 100 -3.088014 4 C pz 187 2.750240 7 C pz 272 2.316588 10 C px 184 -2.226721 7 C s Vector 174 Occ=0.000000D+00 E= 9.976319D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.318367 10 C s 362 -4.605549 13 C s 101 4.273668 4 C s 100 3.769236 4 C pz 159 3.624272 6 F s 186 -3.610109 7 C py 188 -3.624977 7 C s 97 2.728318 4 C s 184 -2.281187 7 C s 420 2.272758 15 F s Vector 175 Occ=0.000000D+00 E= 1.027053D+00 MO Center= 7.8D-02, -7.8D-02, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.059787 2 C s 358 -8.077296 13 C s 97 -7.806942 4 C s 272 -5.501405 10 C px 271 5.167133 10 C s 275 4.154525 10 C s 362 -4.098003 13 C s 99 -3.747195 4 C py 359 3.148546 13 C px 449 2.763830 16 F s Vector 176 Occ=0.000000D+00 E= 1.028984D+00 MO Center= -3.5D-01, 2.3D-01, -3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.372542 7 C s 184 7.061749 7 C s 101 -6.701502 4 C s 362 -6.083706 13 C s 97 -4.936688 4 C s 185 -3.987774 7 C px 272 3.605932 10 C px 98 -3.286437 4 C px 275 3.272721 10 C s 358 -3.266418 13 C s Vector 177 Occ=0.000000D+00 E= 1.059674D+00 MO Center= 3.6D-02, -1.2D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.475228 2 C s 101 -6.712632 4 C s 185 -4.758612 7 C px 360 4.154472 13 C py 97 -3.941834 4 C s 186 -3.524680 7 C py 246 3.331424 9 F s 420 -3.347028 15 F s 274 -3.238305 10 C pz 98 -3.051440 4 C px Vector 178 Occ=0.000000D+00 E= 1.077762D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.625063 4 C s 188 -11.202208 7 C s 184 -6.639234 7 C s 97 4.834458 4 C s 100 4.506150 4 C pz 43 -4.084725 2 C s 39 -3.985619 2 C s 273 3.749923 10 C py 42 -3.381064 2 C pz 362 3.089905 13 C s Vector 179 Occ=0.000000D+00 E= 1.110236D+00 MO Center= -5.5D-01, 1.2D-01, -8.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.909095 7 C s 271 -7.658511 10 C s 275 -6.343920 10 C s 188 4.864618 7 C s 358 4.501746 13 C s 359 -3.861647 13 C px 449 -3.724732 16 F s 272 3.631056 10 C px 101 -3.547209 4 C s 97 -3.422332 4 C s Vector 180 Occ=0.000000D+00 E= 1.135778D+00 MO Center= 1.5D-02, 6.4D-02, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.977449 4 C s 275 -9.159764 10 C s 97 8.278978 4 C s 271 -6.732781 10 C s 43 -5.507595 2 C s 39 -5.299309 2 C s 186 -4.607688 7 C py 99 4.092811 4 C py 217 -3.418441 8 F s 41 3.333583 2 C py Vector 181 Occ=0.000000D+00 E= 1.146937D+00 MO Center= -5.0D-01, 1.3D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.960138 7 C pz 42 -3.160656 2 C pz 275 -2.958055 10 C s 360 -2.885527 13 C py 246 2.651762 9 F s 72 -2.620178 3 F s 43 2.586289 2 C s 362 2.315023 13 C s 39 2.300190 2 C s 449 2.296898 16 F s Vector 182 Occ=0.000000D+00 E= 1.178780D+00 MO Center= -7.2D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.852777 7 C s 271 -8.800587 10 C s 358 5.185652 13 C s 184 3.763944 7 C s 272 3.451361 10 C px 14 3.425876 1 F s 361 -3.323920 13 C pz 101 -2.911319 4 C s 275 -2.886553 10 C s 42 -2.515322 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190373D+00 MO Center= -4.9D-01, 3.0D-01, 1.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.687921 4 C s 271 9.394324 10 C s 188 -8.679283 7 C s 184 -6.745568 7 C s 358 -5.550408 13 C s 361 4.229850 13 C pz 43 -4.004060 2 C s 42 -3.899887 2 C pz 275 3.267295 10 C s 14 3.173232 1 F s Vector 184 Occ=0.000000D+00 E= 1.205242D+00 MO Center= -3.2D-01, 1.1D-01, -3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.453035 7 C s 271 -6.018366 10 C s 188 4.747445 7 C s 97 -3.991716 4 C s 39 3.721840 2 C s 358 3.592541 13 C s 187 3.198082 7 C pz 41 -3.026138 2 C py 361 -2.084477 13 C pz 190 2.054813 7 C py Vector 185 Occ=0.000000D+00 E= 1.218657D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.672069 2 C py 271 -5.173105 10 C s 39 -4.506343 2 C s 98 -4.144605 4 C px 184 3.763040 7 C s 99 2.618354 4 C py 10 -2.449991 1 F s 186 2.322396 7 C py 101 -2.268446 4 C s 359 2.268258 13 C px Vector 186 Occ=0.000000D+00 E= 1.243479D+00 MO Center= -7.6D-02, -1.3D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.480152 13 C s 39 5.786841 2 C s 271 -5.793435 10 C s 361 -4.975021 13 C pz 274 -4.188889 10 C pz 184 4.056599 7 C s 43 3.800139 2 C s 99 -3.055855 4 C py 101 -2.607925 4 C s 372 -2.556770 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255651D+00 MO Center= 2.8D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.839597 13 C s 98 3.225398 4 C px 39 3.171786 2 C s 449 -2.797019 16 F s 101 -2.466389 4 C s 275 2.326219 10 C s 359 -2.138618 13 C px 185 1.985007 7 C px 180 -1.950413 7 C s 272 -1.930676 10 C px Vector 188 Occ=0.000000D+00 E= 1.259963D+00 MO Center= -2.6D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.589789 4 C s 188 3.996774 7 C s 184 -3.753462 7 C s 14 3.095292 1 F s 101 -2.970886 4 C s 39 -2.953225 2 C s 333 -2.937278 12 F s 273 2.818083 10 C py 391 2.460505 14 F s 42 -2.308527 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265492D+00 MO Center= 1.5D-01, 2.7D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.172179 7 C s 271 -13.045249 10 C s 97 -8.920353 4 C s 101 5.838565 4 C s 267 4.726011 10 C s 180 -3.964147 7 C s 288 3.611685 10 C dyy 43 -3.549657 2 C s 285 3.162133 10 C dxx 290 3.089850 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286592D+00 MO Center= -6.2D-02, -1.9D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.955359 7 C s 97 3.671740 4 C s 43 3.295275 2 C s 14 3.063237 1 F s 39 -2.813444 2 C s 304 -2.412260 11 F s 242 -2.336745 9 F s 180 2.107603 7 C s 188 -2.090528 7 C s 101 -1.981479 4 C s Vector 191 Occ=0.000000D+00 E= 1.294663D+00 MO Center= -5.0D-02, -6.0D-02, -4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.882748 4 C s 275 3.885032 10 C s 97 -3.357353 4 C s 188 -3.041920 7 C s 72 -2.935529 3 F s 362 -2.865726 13 C s 159 -2.588937 6 F s 100 -2.295760 4 C pz 42 -2.133038 2 C pz 272 -2.063064 10 C px Vector 192 Occ=0.000000D+00 E= 1.299793D+00 MO Center= 7.0D-01, 9.1D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.244486 10 C s 43 -6.060352 2 C s 101 6.042808 4 C s 362 -5.583013 13 C s 420 3.215966 15 F s 184 -2.684834 7 C s 188 -2.686676 7 C s 97 -2.560285 4 C s 186 -2.473723 7 C py 217 -2.385076 8 F s Vector 193 Occ=0.000000D+00 E= 1.310626D+00 MO Center= 1.6D-01, -2.2D-01, -4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.516537 10 C s 391 2.424822 14 F s 98 -2.247301 4 C px 72 2.209240 3 F s 185 -2.212958 7 C px 101 2.167269 4 C s 97 2.030829 4 C s 449 -1.965112 16 F s 242 1.788767 9 F s 199 -1.720043 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315632D+00 MO Center= 2.8D-01, -6.7D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.410784 10 C s 362 -8.398610 13 C s 43 -4.753436 2 C s 358 3.970267 13 C s 101 3.665172 4 C s 184 -3.519846 7 C s 246 -2.956771 9 F s 271 -2.555702 10 C s 203 2.397905 7 C dzz 365 2.318366 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321465D+00 MO Center= -3.0D-01, 4.8D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.592391 10 C s 188 -4.619477 7 C s 358 -4.203834 13 C s 97 -4.040184 4 C s 43 3.430540 2 C s 329 -3.381383 12 F s 362 2.977845 13 C s 274 2.604340 10 C pz 184 2.465757 7 C s 101 -2.339584 4 C s Vector 196 Occ=0.000000D+00 E= 1.324117D+00 MO Center= -2.2D-01, -1.2D-01, -6.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.661510 4 C px 188 3.326072 7 C s 185 3.292448 7 C px 217 -3.058538 8 F s 184 -2.896961 7 C s 39 2.281723 2 C s 68 2.224957 3 F s 274 2.008811 10 C pz 420 -1.982820 15 F s 187 1.783109 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332650D+00 MO Center= 3.0D-01, 1.0D-01, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.253931 2 C s 101 -8.933797 4 C s 39 -4.363640 2 C s 188 -3.843812 7 C s 184 3.606206 7 C s 159 2.710562 6 F s 275 2.650674 10 C s 103 -2.485117 4 C py 416 -2.369614 15 F s 271 -2.350898 10 C s Vector 198 Occ=0.000000D+00 E= 1.342116D+00 MO Center= 1.2D-01, -1.6D-02, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.319182 4 C s 184 9.790765 7 C s 97 -8.979430 4 C s 188 -6.192694 7 C s 358 -5.395553 13 C s 43 -4.296316 2 C s 93 2.705884 4 C s 98 -2.485350 4 C px 180 -2.398066 7 C s 116 2.284061 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343544D+00 MO Center= -1.3D-01, 8.6D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.674252 13 C s 97 7.155572 4 C s 188 -6.987569 7 C s 39 -6.141513 2 C s 101 5.813146 4 C s 271 -5.546877 10 C s 43 -4.783456 2 C s 449 -3.689510 16 F s 278 -3.553415 10 C pz 275 -3.218370 10 C s Vector 200 Occ=0.000000D+00 E= 1.349977D+00 MO Center= -5.9D-01, -4.0D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.090331 10 C s 275 -6.373526 10 C s 101 5.939340 4 C s 97 -3.082667 4 C s 43 -2.859691 2 C s 267 -2.225331 10 C s 362 2.206568 13 C s 242 2.193157 9 F s 184 -2.085361 7 C s 416 1.961591 15 F s Vector 201 Occ=0.000000D+00 E= 1.355711D+00 MO Center= 1.6D-01, 6.6D-02, 2.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.709770 7 C s 184 -7.674148 7 C s 275 -6.228329 10 C s 271 5.416448 10 C s 362 -3.628995 13 C s 97 3.422413 4 C s 274 -3.303855 10 C pz 278 2.924484 10 C pz 43 -2.864618 2 C s 187 -2.673385 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359475D+00 MO Center= -1.8D-01, -4.7D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.640883 7 C s 362 -5.981096 13 C s 101 -5.435287 4 C s 43 4.184383 2 C s 39 3.952969 2 C s 213 3.419130 8 F s 217 -3.331352 8 F s 271 2.770549 10 C s 191 2.620055 7 C pz 391 2.338717 14 F s Vector 203 Occ=0.000000D+00 E= 1.365617D+00 MO Center= 1.2D-01, 9.1D-02, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.015041 2 C s 101 -10.305151 4 C s 362 -9.067956 13 C s 275 8.612006 10 C s 103 -4.589077 4 C py 278 3.228742 10 C pz 188 -2.897060 7 C s 45 -2.843957 2 C py 387 -2.754205 14 F s 391 2.617885 14 F s Vector 204 Occ=0.000000D+00 E= 1.372508D+00 MO Center= 6.7D-03, 1.0D-01, -9.2D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.919600 4 C s 188 -9.713068 7 C s 275 9.522454 10 C s 362 -7.584741 13 C s 43 -6.409876 2 C s 97 -4.620557 4 C s 184 3.743827 7 C s 271 -3.332301 10 C s 189 3.054960 7 C px 39 -2.942006 2 C s Vector 205 Occ=0.000000D+00 E= 1.379322D+00 MO Center= 3.9D-01, 3.0D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.441099 10 C s 101 -8.498088 4 C s 188 -6.569142 7 C s 189 -4.618669 7 C px 271 -3.851930 10 C s 191 -3.575272 7 C pz 97 3.074213 4 C s 276 -3.067955 10 C px 278 -2.945994 10 C pz 102 -2.404266 4 C px Vector 206 Occ=0.000000D+00 E= 1.384548D+00 MO Center= 4.5D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.528548 10 C s 188 -6.812869 7 C s 362 -5.663830 13 C s 43 4.992284 2 C s 358 -3.409680 13 C s 300 3.329560 11 F s 387 2.270762 14 F s 97 -2.164558 4 C s 272 -2.169062 10 C px 271 -2.056966 10 C s Vector 207 Occ=0.000000D+00 E= 1.387138D+00 MO Center= -2.2D-02, 2.7D-01, 7.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.857590 4 C s 362 -4.477186 13 C s 188 -4.287933 7 C s 184 3.939107 7 C s 358 3.484853 13 C s 97 2.682096 4 C s 43 -2.471124 2 C s 189 2.435451 7 C px 126 2.301788 5 F s 10 -2.155329 1 F s Vector 208 Occ=0.000000D+00 E= 1.391988D+00 MO Center= 2.9D-03, 4.1D-01, -5.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.477682 7 C s 275 -15.598005 10 C s 101 -8.980749 4 C s 362 6.758449 13 C s 39 -5.349423 2 C s 97 4.390765 4 C s 102 -3.902459 4 C px 300 -3.294351 11 F s 43 -3.237932 2 C s 14 2.286313 1 F s Vector 209 Occ=0.000000D+00 E= 1.396144D+00 MO Center= -7.6D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.522933 7 C s 101 -11.091644 4 C s 184 7.354612 7 C s 358 -7.060391 13 C s 275 -3.745432 10 C s 274 3.505792 10 C pz 102 -3.098446 4 C px 445 2.709019 16 F s 278 2.693840 10 C pz 189 -2.211258 7 C px Vector 210 Occ=0.000000D+00 E= 1.409120D+00 MO Center= 1.8D-01, 1.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.731411 4 C s 275 -17.465881 10 C s 362 6.774568 13 C s 189 6.001360 7 C px 271 5.036978 10 C s 358 -5.055788 13 C s 184 -4.678371 7 C s 43 -4.426716 2 C s 191 3.896168 7 C pz 277 3.853223 10 C py Vector 211 Occ=0.000000D+00 E= 1.413291D+00 MO Center= -4.8D-01, 9.5D-01, -2.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.629289 2 C s 43 -4.867971 2 C s 362 -4.562007 13 C s 275 4.379872 10 C s 188 3.610970 7 C s 97 -3.099430 4 C s 416 -3.091606 15 F s 10 -3.036800 1 F s 14 3.033251 1 F s 99 -2.458009 4 C py Vector 212 Occ=0.000000D+00 E= 1.419635D+00 MO Center= 7.8D-01, -2.1D-01, 4.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.986955 7 C s 275 -17.428072 10 C s 362 4.901447 13 C s 101 -3.881973 4 C s 191 3.449778 7 C pz 278 2.575476 10 C pz 277 2.400810 10 C py 276 2.385476 10 C px 271 -2.211173 10 C s 155 1.634252 6 F s Vector 213 Occ=0.000000D+00 E= 1.426421D+00 MO Center= -2.1D-02, -4.3D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.049104 10 C s 362 -8.852155 13 C s 188 -4.876016 7 C s 271 -4.756184 10 C s 43 4.669959 2 C s 278 4.341180 10 C pz 358 4.334358 13 C s 97 3.818909 4 C s 213 -2.898758 8 F s 103 -2.760877 4 C py Vector 214 Occ=0.000000D+00 E= 1.430647D+00 MO Center= -3.8D-01, 6.1D-02, -1.2D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.129021 7 C s 101 -20.730983 4 C s 275 -20.824362 10 C s 102 -4.774111 4 C px 278 4.480897 10 C pz 190 4.307961 7 C py 191 4.261457 7 C pz 43 4.210028 2 C s 246 -4.059286 9 F s 276 3.187467 10 C px Vector 215 Occ=0.000000D+00 E= 1.437259D+00 MO Center= 3.3D-01, -2.4D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -14.620227 7 C s 101 13.302074 4 C s 358 5.793369 13 C s 97 -5.581142 4 C s 43 -4.915393 2 C s 362 3.712062 13 C s 271 3.677739 10 C s 361 3.002818 13 C pz 275 2.439808 10 C s 416 -2.381441 15 F s Vector 216 Occ=0.000000D+00 E= 1.443177D+00 MO Center= -5.8D-01, 2.0D-01, 2.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.212925 7 C s 43 -9.186455 2 C s 184 -5.833955 7 C s 39 -4.570519 2 C s 103 3.995447 4 C py 189 -3.419563 7 C px 360 -3.183109 13 C py 99 -3.111167 4 C py 102 -2.670316 4 C px 41 -2.655308 2 C py Vector 217 Occ=0.000000D+00 E= 1.459005D+00 MO Center= -1.4D-01, 1.5D-01, 7.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.097336 2 C s 101 -5.876988 4 C s 188 4.440031 7 C s 271 4.098233 10 C s 72 -2.959126 3 F s 362 2.839041 13 C s 387 2.744296 14 F s 333 -2.590514 12 F s 97 -2.443596 4 C s 184 -2.454070 7 C s Vector 218 Occ=0.000000D+00 E= 1.464835D+00 MO Center= 9.7D-02, 3.5D-01, -7.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.447337 13 C s 188 -8.369262 7 C s 275 -7.668418 10 C s 271 7.554052 10 C s 43 6.435603 2 C s 278 -3.958086 10 C pz 101 -2.700506 4 C s 365 -2.682341 13 C pz 449 -2.497431 16 F s 130 2.399698 5 F s Vector 219 Occ=0.000000D+00 E= 1.466715D+00 MO Center= 3.6D-02, 4.6D-02, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.744503 4 C s 188 -8.594464 7 C s 39 -5.882233 2 C s 97 4.726172 4 C s 189 3.806803 7 C px 43 -3.190761 2 C s 126 3.163572 5 F s 130 -2.978563 5 F s 102 2.659222 4 C px 274 -2.645323 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482512D+00 MO Center= -4.5D-01, 3.6D-01, -2.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.159573 10 C s 101 7.720970 4 C s 362 -6.813494 13 C s 184 -6.506873 7 C s 130 -4.281049 5 F s 333 -3.715738 12 F s 358 3.704292 13 C s 43 -3.357770 2 C s 159 -3.319100 6 F s 329 3.211727 12 F s Vector 221 Occ=0.000000D+00 E= 1.487967D+00 MO Center= 1.2D-01, -2.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.000383 4 C s 358 5.479900 13 C s 362 -4.078891 13 C s 271 -3.848390 10 C s 188 3.544573 7 C s 246 -3.253862 9 F s 387 -2.979685 14 F s 184 -2.798583 7 C s 274 -2.685048 10 C pz 191 2.588618 7 C pz Vector 222 Occ=0.000000D+00 E= 1.498002D+00 MO Center= -3.7D-01, 1.7D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.486273 10 C s 43 -6.153509 2 C s 362 -5.883036 13 C s 101 -4.443535 4 C s 39 -3.916128 2 C s 97 -3.761439 4 C s 358 -3.613083 13 C s 271 3.428007 10 C s 68 -3.156963 3 F s 188 3.138618 7 C s Vector 223 Occ=0.000000D+00 E= 1.501419D+00 MO Center= -3.6D-02, 4.9D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.478003 10 C s 101 -13.556360 4 C s 362 -10.562075 13 C s 39 8.950235 2 C s 43 6.781227 2 C s 304 -4.972341 11 F s 185 4.754698 7 C px 276 -4.428539 10 C px 97 4.389138 4 C s 333 -3.993422 12 F s Vector 224 Occ=0.000000D+00 E= 1.509952D+00 MO Center= 3.4D-01, -2.5D-01, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.037604 13 C s 188 8.484066 7 C s 275 -6.797635 10 C s 420 -4.123928 15 F s 391 -3.970291 14 F s 354 -3.588979 13 C s 359 3.562415 13 C px 39 3.298409 2 C s 184 3.306479 7 C s 445 3.100810 16 F s Vector 225 Occ=0.000000D+00 E= 1.516918D+00 MO Center= -6.7D-01, -1.9D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.998355 4 C s 43 -10.794646 2 C s 358 8.327701 13 C s 39 6.034658 2 C s 362 -4.691930 13 C s 130 -4.148494 5 F s 217 -4.052496 8 F s 72 -3.207020 3 F s 449 -3.164010 16 F s 102 3.090541 4 C px Vector 226 Occ=0.000000D+00 E= 1.541211D+00 MO Center= 1.5D-01, -1.4D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.030528 10 C s 101 -12.520354 4 C s 362 -6.798289 13 C s 271 6.028836 10 C s 358 5.150102 13 C s 97 -4.641689 4 C s 43 4.287476 2 C s 189 -4.016780 7 C px 391 -3.766714 14 F s 130 3.578974 5 F s Vector 227 Occ=0.000000D+00 E= 1.542458D+00 MO Center= -9.9D-02, 3.0D-01, -3.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.802516 4 C s 275 16.956552 10 C s 188 -14.426840 7 C s 43 -13.935095 2 C s 362 -9.411935 13 C s 97 -8.084862 4 C s 358 -6.631604 13 C s 184 6.274677 7 C s 333 -5.500824 12 F s 130 -4.789481 5 F s Vector 228 Occ=0.000000D+00 E= 1.545341D+00 MO Center= -3.4D-01, 7.9D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.361939 10 C s 188 -13.424943 7 C s 101 9.090164 4 C s 271 -8.292782 10 C s 358 7.617088 13 C s 39 -7.366738 2 C s 184 6.766199 7 C s 362 -5.954057 13 C s 43 -4.160801 2 C s 97 4.083121 4 C s Vector 229 Occ=0.000000D+00 E= 1.557132D+00 MO Center= 4.0D-01, -3.1D-02, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.800250 7 C s 362 -6.219725 13 C s 271 -4.867405 10 C s 275 4.890072 10 C s 184 -4.242708 7 C s 43 -3.613744 2 C s 97 -3.589654 4 C s 217 -2.548692 8 F s 290 2.419309 10 C dzz 40 2.200631 2 C px Vector 230 Occ=0.000000D+00 E= 1.581645D+00 MO Center= -5.5D-01, 2.4D-01, -4.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -16.059293 4 C s 39 15.790184 2 C s 43 12.335740 2 C s 246 4.506865 9 F s 35 -4.119083 2 C s 97 3.967917 4 C s 358 -3.732416 13 C s 275 3.656556 10 C s 58 -3.389765 2 C dzz 103 -3.258657 4 C py Vector 231 Occ=0.000000D+00 E= 1.583256D+00 MO Center= -3.2D-01, -2.1D-01, -1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.343051 4 C s 358 -10.560348 13 C s 271 -6.924966 10 C s 43 -6.335665 2 C s 97 6.036208 4 C s 188 -4.529660 7 C s 39 4.124641 2 C s 275 -4.018266 10 C s 184 3.847510 7 C s 333 3.624404 12 F s Vector 232 Occ=0.000000D+00 E= 1.590793D+00 MO Center= 4.5D-01, -2.4D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.468560 7 C s 101 -12.096799 4 C s 362 -10.172309 13 C s 275 8.799810 10 C s 217 -6.292989 8 F s 184 6.224784 7 C s 333 -5.516457 12 F s 246 -5.175680 9 F s 39 4.912322 2 C s 271 4.574375 10 C s Vector 233 Occ=0.000000D+00 E= 1.609220D+00 MO Center= -1.6D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.906988 10 C s 97 -9.549713 4 C s 43 -5.463984 2 C s 358 4.757903 13 C s 188 4.627024 7 C s 184 -4.594478 7 C s 333 -3.835518 12 F s 275 -3.728540 10 C s 362 3.054226 13 C s 101 2.679315 4 C s Vector 234 Occ=0.000000D+00 E= 1.616524D+00 MO Center= -2.3D-01, 7.8D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.585407 4 C s 271 -13.621223 10 C s 275 -11.430900 10 C s 358 -10.690768 13 C s 101 9.537708 4 C s 333 4.636204 12 F s 43 -4.585488 2 C s 187 4.168466 7 C pz 93 -4.104809 4 C s 130 -3.965943 5 F s Vector 235 Occ=0.000000D+00 E= 1.623987D+00 MO Center= 1.1D-01, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.053841 7 C s 101 9.990332 4 C s 39 -8.012394 2 C s 180 -7.691099 7 C s 43 -7.305928 2 C s 275 6.090659 10 C s 198 -6.056366 7 C dxx 246 -5.938216 9 F s 358 -5.910765 13 C s 217 -5.431520 8 F s Vector 236 Occ=0.000000D+00 E= 1.646371D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.481225 13 C s 271 -12.043915 10 C s 97 11.242225 4 C s 101 8.256489 4 C s 43 -6.548837 2 C s 39 6.111916 2 C s 275 -5.754291 10 C s 354 -4.860470 13 C s 362 4.354604 13 C s 375 -3.979344 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.665082D+00 MO Center= 4.4D-01, 4.3D-02, -1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.116301 7 C s 188 12.753309 7 C s 101 -10.152450 4 C s 358 -7.476311 13 C s 97 -5.789650 4 C s 275 -5.755796 10 C s 43 4.900786 2 C s 180 -4.620315 7 C s 203 -3.877677 7 C dzz 217 -3.463773 8 F s Vector 238 Occ=0.000000D+00 E= 1.665818D+00 MO Center= -1.3D-02, -3.1D-01, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.449001 7 C s 275 -10.115870 10 C s 358 -9.943678 13 C s 188 8.397367 7 C s 39 -7.038428 2 C s 97 -6.900678 4 C s 271 -6.576471 10 C s 362 5.060139 13 C s 180 -4.639823 7 C s 201 -4.251945 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694330D+00 MO Center= -8.8D-04, -1.6D-01, 9.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 27.018090 10 C s 358 -20.142295 13 C s 97 19.905177 4 C s 101 9.286229 4 C s 39 -8.806452 2 C s 275 7.241317 10 C s 267 -6.623869 10 C s 184 -5.843766 7 C s 159 -5.410543 6 F s 362 -5.217862 13 C s Vector 240 Occ=0.000000D+00 E= 1.710299D+00 MO Center= -1.5D-01, 3.2D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.710636 2 C s 97 -13.439572 4 C s 358 -10.378270 13 C s 43 6.019335 2 C s 35 -4.959622 2 C s 272 -4.916997 10 C px 40 4.758524 2 C px 188 -4.617438 7 C s 186 -4.514893 7 C py 184 -4.488072 7 C s Vector 241 Occ=0.000000D+00 E= 1.750224D+00 MO Center= -2.1D-01, 3.7D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.256554 4 C s 39 19.032437 2 C s 271 13.538419 10 C s 101 9.494788 4 C s 358 -8.234658 13 C s 275 -7.595912 10 C s 35 -6.046942 2 C s 93 5.017546 4 C s 53 -4.554312 2 C dxx 56 -3.697730 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771284D+00 MO Center= 9.6D-02, -3.1D-01, 9.5D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.398194 7 C s 271 -13.270604 10 C s 358 11.540016 13 C s 97 -10.639425 4 C s 188 -10.421411 7 C s 275 5.555720 10 C s 180 -5.490858 7 C s 198 -3.960550 7 C dxx 213 -3.930456 8 F s 203 -3.664358 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792878D+00 MO Center= -1.9D-01, 2.5D-02, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.183802 10 C s 184 -4.480006 7 C s 242 3.204355 9 F s 126 -3.057487 5 F s 304 -3.063693 11 F s 100 2.796860 4 C pz 213 -2.716201 8 F s 267 -2.711066 10 C s 387 -2.694420 14 F s 288 -2.481306 10 C dyy Vector 244 Occ=0.000000D+00 E= 1.829271D+00 MO Center= -2.1D-01, 4.0D-01, 5.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.734733 2 C s 271 6.425728 10 C s 97 5.488962 4 C s 184 4.743104 7 C s 242 -3.372561 9 F s 445 -3.090935 16 F s 187 -2.808549 7 C pz 329 -2.575653 12 F s 10 -2.507452 1 F s 68 -2.428281 3 F s Vector 245 Occ=0.000000D+00 E= 1.958192D+00 MO Center= 1.2D-02, -1.4D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.772981 7 C s 275 -4.781438 10 C s 97 -3.721206 4 C s 39 2.846199 2 C s 101 -2.672799 4 C s 358 -2.244698 13 C s 449 1.387586 16 F s 276 1.056967 10 C px 271 0.995418 10 C s 191 0.971507 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975584D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.557009 4 C s 39 -4.197731 2 C s 184 -3.089000 7 C s 275 2.217910 10 C s 362 -2.001253 13 C s 188 1.946624 7 C s 271 1.771921 10 C s 43 -1.305024 2 C s 185 1.282120 7 C px 93 -1.153565 4 C s Vector 247 Occ=0.000000D+00 E= 1.991545D+00 MO Center= 2.8D-01, -9.2D-04, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.967421 2 C s 97 -3.244221 4 C s 188 -1.912635 7 C s 43 1.898138 2 C s 358 1.704030 13 C s 189 1.401902 7 C px 40 1.386597 2 C px 35 -1.217212 2 C s 246 1.181155 9 F s 187 1.011836 7 C pz Vector 248 Occ=0.000000D+00 E= 2.001802D+00 MO Center= 9.5D-03, 3.3D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.449546 2 C s 188 -3.158329 7 C s 184 -2.231176 7 C s 97 -1.895806 4 C s 271 1.845730 10 C s 358 -1.773312 13 C s 14 -1.617952 1 F s 100 1.518712 4 C pz 101 1.452161 4 C s 273 -1.438996 10 C py Vector 249 Occ=0.000000D+00 E= 2.009965D+00 MO Center= 2.4D-02, -7.7D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.009324 10 C s 188 -3.768404 7 C s 101 3.747123 4 C s 97 -2.228866 4 C s 43 -1.853672 2 C s 39 1.369108 2 C s 126 1.313270 5 F s 362 -1.131466 13 C s 445 1.117158 16 F s 100 -1.049246 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028482D+00 MO Center= -4.4D-01, -8.3D-02, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.774288 4 C s 39 4.442039 2 C s 187 2.310317 7 C pz 188 2.010402 7 C s 275 1.536510 10 C s 272 1.499922 10 C px 274 1.436981 10 C pz 93 1.338364 4 C s 184 1.180397 7 C s 242 1.131651 9 F s Vector 251 Occ=0.000000D+00 E= 2.036877D+00 MO Center= 6.1D-01, -1.2D-01, 9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.288500 4 C s 39 -2.943627 2 C s 184 -2.545249 7 C s 358 -2.467048 13 C s 43 -2.448365 2 C s 188 -2.438730 7 C s 97 2.363830 4 C s 360 1.693686 13 C py 449 -1.572039 16 F s 391 1.534955 14 F s Vector 252 Occ=0.000000D+00 E= 2.044041D+00 MO Center= 7.3D-01, -1.9D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.765188 2 C s 184 -2.262539 7 C s 272 1.998878 10 C px 300 -1.944103 11 F s 275 -1.927385 10 C s 362 1.883470 13 C s 329 -1.869815 12 F s 358 1.844083 13 C s 97 1.803515 4 C s 359 -1.653461 13 C px Vector 253 Occ=0.000000D+00 E= 2.054081D+00 MO Center= 7.7D-02, 3.3D-02, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.825846 7 C s 362 -4.435747 13 C s 275 3.155214 10 C s 43 -2.793274 2 C s 39 2.439558 2 C s 184 2.384028 7 C s 358 1.880362 13 C s 333 -1.806290 12 F s 217 -1.628311 8 F s 271 1.572786 10 C s Vector 254 Occ=0.000000D+00 E= 2.063867D+00 MO Center= 6.7D-02, -2.2D-01, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.725495 10 C s 97 -4.105748 4 C s 271 2.997295 10 C s 101 -2.800159 4 C s 188 -2.535885 7 C s 39 1.710445 2 C s 43 1.652334 2 C s 358 -1.537043 13 C s 184 -1.457282 7 C s 362 -1.416279 13 C s Vector 255 Occ=0.000000D+00 E= 2.073619D+00 MO Center= -2.5D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.578028 13 C s 101 4.148979 4 C s 362 -3.704243 13 C s 274 -2.682477 10 C pz 39 2.636976 2 C s 97 -2.497342 4 C s 184 -2.292496 7 C s 271 -1.642015 10 C s 189 1.573059 7 C px 278 1.487234 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086133D+00 MO Center= 7.9D-02, 4.4D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.798650 7 C s 43 -3.955783 2 C s 184 3.397198 7 C s 14 2.436705 1 F s 271 -2.360111 10 C s 39 -2.304479 2 C s 97 2.215626 4 C s 101 2.125200 4 C s 217 -1.610473 8 F s 358 1.519959 13 C s Vector 257 Occ=0.000000D+00 E= 2.091181D+00 MO Center= 5.0D-01, -4.0D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.241919 2 C s 358 5.159910 13 C s 188 -4.835291 7 C s 101 4.128268 4 C s 184 -3.386775 7 C s 97 2.847757 4 C s 35 -1.725758 2 C s 271 -1.702563 10 C s 354 -1.518679 13 C s 43 -1.508681 2 C s Vector 258 Occ=0.000000D+00 E= 2.100448D+00 MO Center= 2.3D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.582552 10 C s 97 3.841277 4 C s 358 2.267007 13 C s 101 -2.049876 4 C s 189 -1.982681 7 C px 213 -1.907498 8 F s 362 -1.741425 13 C s 271 -1.652713 10 C s 304 -1.473234 11 F s 185 1.452014 7 C px Vector 259 Occ=0.000000D+00 E= 2.112471D+00 MO Center= -4.6D-01, -9.7D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.990134 7 C s 101 -6.708803 4 C s 271 -5.936233 10 C s 39 4.406246 2 C s 184 -4.123252 7 C s 275 -2.833377 10 C s 99 -2.386984 4 C py 98 1.992392 4 C px 102 -1.954973 4 C px 41 -1.569101 2 C py Vector 260 Occ=0.000000D+00 E= 2.116687D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.949106 4 C s 39 4.335714 2 C s 184 -3.470431 7 C s 188 -3.061137 7 C s 271 -2.864111 10 C s 101 2.528814 4 C s 130 -1.876218 5 F s 35 -1.642915 2 C s 185 1.268140 7 C px 93 -1.240138 4 C s Vector 261 Occ=0.000000D+00 E= 2.135393D+00 MO Center= -6.0D-01, 4.0D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.614174 4 C s 275 3.893240 10 C s 271 2.752512 10 C s 184 -2.524340 7 C s 188 -2.046764 7 C s 93 -1.840251 4 C s 358 -1.584628 13 C s 126 -1.557226 5 F s 100 1.498236 4 C pz 116 -1.392673 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147708D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.195507 13 C s 184 -6.710909 7 C s 275 -2.918752 10 C s 362 2.760843 13 C s 39 -2.648695 2 C s 274 -2.650951 10 C pz 185 -2.449459 7 C px 354 -2.409047 13 C s 97 -2.192056 4 C s 217 1.888737 8 F s Vector 263 Occ=0.000000D+00 E= 2.181726D+00 MO Center= -5.7D-01, 3.1D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.926684 7 C s 271 -6.457629 10 C s 97 -3.285948 4 C s 188 3.291163 7 C s 358 3.259633 13 C s 329 1.791902 12 F s 246 -1.691709 9 F s 98 -1.553207 4 C px 361 -1.439244 13 C pz 267 1.297673 10 C s Vector 264 Occ=0.000000D+00 E= 2.201899D+00 MO Center= 4.1D-01, 5.7D-02, -4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.791250 10 C s 39 4.985390 2 C s 97 -4.812992 4 C s 333 -3.189578 12 F s 186 -3.041473 7 C py 267 -2.635029 10 C s 275 2.458117 10 C s 273 2.426576 10 C py 362 -1.844557 13 C s 329 -1.830306 12 F s Vector 265 Occ=0.000000D+00 E= 2.221552D+00 MO Center= -6.8D-01, 4.6D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.475449 4 C s 39 -5.148734 2 C s 188 4.016715 7 C s 362 -2.939192 13 C s 43 -2.763468 2 C s 101 2.453959 4 C s 93 -2.166589 4 C s 35 1.898303 2 C s 130 -1.791407 5 F s 217 -1.783152 8 F s Vector 266 Occ=0.000000D+00 E= 2.236503D+00 MO Center= -3.1D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.901094 10 C s 184 -4.194919 7 C s 39 -3.606815 2 C s 101 2.330070 4 C s 304 -2.244296 11 F s 275 2.229572 10 C s 97 1.776235 4 C s 42 -1.604926 2 C pz 362 -1.540080 13 C s 267 -1.462219 10 C s Vector 267 Occ=0.000000D+00 E= 2.280278D+00 MO Center= 1.2D-01, -3.4D-01, 9.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.209349 7 C s 358 -7.604208 13 C s 101 4.560978 4 C s 97 -3.754646 4 C s 180 -3.100988 7 C s 213 -2.399167 8 F s 43 -2.234172 2 C s 217 -2.216701 8 F s 271 2.153913 10 C s 186 -1.999361 7 C py Vector 268 Occ=0.000000D+00 E= 2.293740D+00 MO Center= 6.5D-02, -2.6D-01, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.896432 10 C s 184 -10.452220 7 C s 275 -4.229064 10 C s 187 -3.522747 7 C pz 188 3.145123 7 C s 267 -2.928889 10 C s 43 -2.701738 2 C s 272 -2.412165 10 C px 358 -2.395440 13 C s 180 2.280245 7 C s Vector 269 Occ=0.000000D+00 E= 2.318726D+00 MO Center= 2.4D-01, 6.9D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.405339 10 C s 275 4.759878 10 C s 184 4.057934 7 C s 358 3.273122 13 C s 242 -2.814327 9 F s 39 -2.393083 2 C s 362 -2.036179 13 C s 187 -1.958398 7 C pz 333 -1.920297 12 F s 246 -1.859633 9 F s Vector 270 Occ=0.000000D+00 E= 2.330106D+00 MO Center= -1.4D-01, 4.3D-02, -4.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.045871 7 C s 358 4.967395 13 C s 39 -3.845415 2 C s 272 2.706147 10 C px 100 2.395401 4 C pz 304 -2.295310 11 F s 186 1.837159 7 C py 97 -1.826251 4 C s 246 -1.732785 9 F s 300 -1.686686 11 F s Vector 271 Occ=0.000000D+00 E= 2.337772D+00 MO Center= 3.2D-02, 1.6D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.813656 4 C s 184 -12.116207 7 C s 188 7.522101 7 C s 275 -4.794130 10 C s 101 -4.220069 4 C s 93 -3.171844 4 C s 271 3.037290 10 C s 180 2.891714 7 C s 98 1.852901 4 C px 186 -1.853806 7 C py Vector 272 Occ=0.000000D+00 E= 2.388906D+00 MO Center= 9.5D-02, -4.0D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.642836 10 C s 184 4.977681 7 C s 97 -3.403014 4 C s 101 -2.671110 4 C s 358 -2.646142 13 C s 100 -2.231016 4 C pz 267 -2.138010 10 C s 359 1.865239 13 C px 43 1.853896 2 C s 126 1.618085 5 F s Vector 273 Occ=0.000000D+00 E= 2.413027D+00 MO Center= 3.0D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.287471 7 C s 97 2.287607 4 C s 275 -1.746142 10 C s 101 -1.492822 4 C s 184 -1.377512 7 C s 329 -0.915686 12 F s 360 0.867265 13 C py 271 0.809721 10 C s 391 0.811522 14 F s 93 -0.803241 4 C s Vector 274 Occ=0.000000D+00 E= 2.426027D+00 MO Center= 1.7D-02, 1.9D-02, -1.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.006023 10 C s 358 -4.824217 13 C s 184 -3.396071 7 C s 361 2.001374 13 C pz 272 -1.908564 10 C px 186 -1.778667 7 C py 275 -1.404639 10 C s 329 -1.066831 12 F s 391 1.007525 14 F s 387 0.970225 14 F s Vector 275 Occ=0.000000D+00 E= 2.445128D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.368130 4 C s 184 3.947161 7 C s 271 2.685106 10 C s 159 -1.818311 6 F s 275 1.754725 10 C s 43 -1.595317 2 C s 213 -1.511291 8 F s 100 -1.445704 4 C pz 155 -1.378926 6 F s 101 1.295962 4 C s Vector 276 Occ=0.000000D+00 E= 2.459749D+00 MO Center= -8.2D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.399915 10 C s 188 2.395217 7 C s 97 -2.359690 4 C s 184 -1.971223 7 C s 187 -1.933641 7 C pz 39 -1.684371 2 C s 267 -1.440309 10 C s 273 -1.390254 10 C py 185 -1.363410 7 C px 101 -1.236225 4 C s Vector 277 Occ=0.000000D+00 E= 2.501335D+00 MO Center= 1.0D-01, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.188891 7 C s 39 -3.321449 2 C s 186 1.823367 7 C py 362 1.812852 13 C s 274 1.453566 10 C pz 358 -1.401859 13 C s 101 -1.253352 4 C s 272 1.236926 10 C px 271 1.153295 10 C s 189 -1.117299 7 C px Vector 278 Occ=0.000000D+00 E= 2.525683D+00 MO Center= -1.4D-02, -1.7D-01, 4.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.048485 10 C s 188 2.924464 7 C s 98 2.128037 4 C px 97 2.079582 4 C s 358 2.055481 13 C s 100 -1.999105 4 C pz 43 -1.844704 2 C s 362 -1.793900 13 C s 39 -1.686674 2 C s 304 -1.674404 11 F s Vector 279 Occ=0.000000D+00 E= 2.538912D+00 MO Center= -3.0D-01, 2.9D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.014494 7 C s 100 2.936596 4 C pz 273 -2.644869 10 C py 126 -2.388380 5 F s 42 2.340257 2 C pz 14 -2.048528 1 F s 333 1.997390 12 F s 358 -2.002669 13 C s 159 1.760629 6 F s 10 -1.640558 1 F s Vector 280 Occ=0.000000D+00 E= 2.555234D+00 MO Center= -3.9D-01, 4.0D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.437202 4 C s 184 5.824496 7 C s 358 -4.316341 13 C s 43 -4.037523 2 C s 275 4.007552 10 C s 362 -3.762146 13 C s 271 2.727855 10 C s 217 -2.543874 8 F s 97 2.103015 4 C s 159 -2.029163 6 F s Vector 281 Occ=0.000000D+00 E= 2.572307D+00 MO Center= -2.7D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.182835 10 C s 97 2.388097 4 C s 362 -2.075724 13 C s 358 1.748977 13 C s 273 1.678227 10 C py 14 -1.559425 1 F s 42 1.532510 2 C pz 246 -1.340228 9 F s 187 -1.332891 7 C pz 242 -1.238223 9 F s Vector 282 Occ=0.000000D+00 E= 2.585527D+00 MO Center= 5.6D-01, -2.0D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.331954 7 C s 97 -5.490531 4 C s 271 3.831302 10 C s 360 3.372166 13 C py 387 2.874532 14 F s 272 -2.519612 10 C px 329 -2.481195 12 F s 391 2.412491 14 F s 275 -2.370211 10 C s 362 2.311457 13 C s Vector 283 Occ=0.000000D+00 E= 2.599859D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.283674 13 C px 416 -3.452708 15 F s 39 3.206933 2 C s 275 2.542099 10 C s 420 -2.545391 15 F s 445 2.548684 16 F s 449 2.081032 16 F s 97 -1.960171 4 C s 374 1.817620 13 C dxz 362 -1.803143 13 C s Vector 284 Occ=0.000000D+00 E= 2.633509D+00 MO Center= 5.5D-01, -2.4D-01, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.142006 7 C s 271 -4.938706 10 C s 188 3.215880 7 C s 358 -3.023813 13 C s 275 -2.936861 10 C s 187 2.897053 7 C pz 360 2.764273 13 C py 272 2.454099 10 C px 97 2.356672 4 C s 217 -2.140379 8 F s Vector 285 Occ=0.000000D+00 E= 2.650168D+00 MO Center= 5.6D-01, -1.5D-01, 8.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.995220 7 C s 358 -4.369027 13 C s 97 -3.558168 4 C s 272 -2.851724 10 C px 300 2.807181 11 F s 100 -2.728312 4 C pz 273 2.328950 10 C py 187 2.140476 7 C pz 304 1.890329 11 F s 242 1.870821 9 F s Vector 286 Occ=0.000000D+00 E= 2.652050D+00 MO Center= -1.7D-01, 5.8D-02, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.069448 10 C s 184 -6.758947 7 C s 39 4.557888 2 C s 97 -3.922073 4 C s 186 -2.518207 7 C py 267 -2.358401 10 C s 246 1.967487 9 F s 100 -1.951405 4 C pz 180 1.832354 7 C s 288 -1.819472 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.672070D+00 MO Center= 8.1D-02, -2.3D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.667128 4 C s 271 -3.574309 10 C s 275 -2.442554 10 C s 126 2.293265 5 F s 100 -2.173920 4 C pz 93 -1.938841 4 C s 184 -1.676017 7 C s 155 -1.652226 6 F s 101 1.596711 4 C s 159 -1.424761 6 F s Vector 288 Occ=0.000000D+00 E= 2.683902D+00 MO Center= -2.3D-01, 9.1D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.550175 7 C py 271 -3.202383 10 C s 213 2.848676 8 F s 184 2.524295 7 C s 39 -2.348866 2 C s 100 1.923352 4 C pz 35 1.898758 2 C s 242 -1.897320 9 F s 201 -1.854824 7 C dyy 217 1.797696 8 F s Vector 289 Occ=0.000000D+00 E= 2.699310D+00 MO Center= -4.8D-01, -1.4D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.793190 6 F s 100 2.261413 4 C pz 186 -2.109860 7 C py 93 -1.997543 4 C s 116 -1.833648 4 C dzz 272 1.697942 10 C px 98 1.565980 4 C px 99 1.540079 4 C py 97 1.488539 4 C s 101 1.404762 4 C s Vector 290 Occ=0.000000D+00 E= 2.721608D+00 MO Center= 4.2D-01, -2.9D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.353282 7 C s 97 -5.437509 4 C s 188 -3.649671 7 C s 362 2.833539 13 C s 180 -2.271997 7 C s 187 2.141988 7 C pz 358 -2.010418 13 C s 361 2.017132 13 C pz 201 -1.849984 7 C dyy 300 -1.616266 11 F s Vector 291 Occ=0.000000D+00 E= 2.737014D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.048420 10 C s 184 -4.671893 7 C s 358 -3.009554 13 C s 273 -2.488130 10 C py 126 2.270641 5 F s 187 -2.197753 7 C pz 288 -2.196389 10 C dyy 267 -2.150900 10 C s 329 1.956982 12 F s 242 -1.692408 9 F s Vector 292 Occ=0.000000D+00 E= 2.789630D+00 MO Center= -5.4D-01, 3.6D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.378127 4 C s 39 -5.425970 2 C s 101 -4.711486 4 C s 184 -4.656582 7 C s 185 2.580863 7 C px 466 2.313743 17 H s 99 2.211407 4 C py 43 2.165048 2 C s 41 1.806204 2 C py 271 1.696094 10 C s Vector 293 Occ=0.000000D+00 E= 2.814691D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.129092 10 C s 101 5.680683 4 C s 358 -5.676277 13 C s 275 -5.078278 10 C s 39 5.030092 2 C s 466 -2.779678 17 H s 267 -2.706274 10 C s 97 -2.453867 4 C s 272 -2.424063 10 C px 362 2.362658 13 C s Vector 294 Occ=0.000000D+00 E= 2.826641D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.827020 10 C s 39 3.584063 2 C s 101 3.541162 4 C s 466 -2.581971 17 H s 43 -2.037015 2 C s 57 1.933676 2 C dyz 97 -1.692230 4 C s 187 -1.625435 7 C pz 99 -1.613115 4 C py 242 -1.604714 9 F s Vector 295 Occ=0.000000D+00 E= 2.914853D+00 MO Center= -1.8D-01, -7.7D-02, 9.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.796695 10 C s 271 -5.250296 10 C s 358 4.082785 13 C s 362 -2.932251 13 C s 97 2.887306 4 C s 466 -2.677526 17 H s 185 2.480939 7 C px 354 -2.349086 13 C s 101 -2.313669 4 C s 184 2.161722 7 C s Vector 296 Occ=0.000000D+00 E= 2.939323D+00 MO Center= 3.1D-01, 1.1D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.914375 9 F s 286 2.616816 10 C dxy 186 -2.136529 7 C py 185 -2.118641 7 C px 43 2.049864 2 C s 275 -1.835376 10 C s 203 -1.785840 7 C dzz 466 -1.793323 17 H s 187 1.588365 7 C pz 373 -1.551542 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982142D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.314462 4 C s 275 -3.652733 10 C s 101 3.100593 4 C s 466 -2.670362 17 H s 40 -2.536342 2 C px 43 -2.526708 2 C s 362 2.009101 13 C s 39 -1.849084 2 C s 358 -1.594426 13 C s 116 -1.526806 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000339D+00 MO Center= -6.6D-01, -3.9D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.214950 4 C s 39 3.882413 2 C s 184 3.472837 7 C s 99 -2.715027 4 C py 112 2.561145 4 C dxy 199 2.016296 7 C dxy 213 2.003812 8 F s 186 1.854980 7 C py 273 1.641971 10 C py 333 -1.637429 12 F s Vector 299 Occ=0.000000D+00 E= 3.047583D+00 MO Center= -8.0D-03, -2.4D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.009250 7 C s 271 -3.137661 10 C s 113 2.291227 4 C dxz 187 2.240577 7 C pz 186 2.192622 7 C py 272 2.064450 10 C px 200 2.004003 7 C dxz 100 -1.850786 4 C pz 180 -1.748846 7 C s 466 -1.626624 17 H s Vector 300 Occ=0.000000D+00 E= 3.118111D+00 MO Center= -1.2D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.840849 7 C s 43 2.765037 2 C s 184 2.329872 7 C s 97 -2.171749 4 C s 274 1.925289 10 C pz 213 1.834704 8 F s 99 1.367740 4 C py 201 -1.365758 7 C dyy 358 -1.370685 13 C s 98 -1.343830 4 C px Vector 301 Occ=0.000000D+00 E= 3.136065D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.692982 2 C s 184 2.200008 7 C s 287 -1.869813 10 C dxz 373 1.759351 13 C dxy 271 -1.684704 10 C s 272 1.659708 10 C px 300 -1.566125 11 F s 376 1.524978 13 C dyz 188 -1.470052 7 C s 374 -1.300548 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.153202D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.938721 7 C s 271 1.954362 10 C s 362 -1.808351 13 C s 329 1.788220 12 F s 273 -1.754404 10 C py 184 -1.664199 7 C s 288 -1.602349 10 C dyy 376 1.545892 13 C dyz 289 1.523169 10 C dyz 275 -1.455149 10 C s Vector 303 Occ=0.000000D+00 E= 3.245761D+00 MO Center= -4.4D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.905435 10 C s 188 2.675359 7 C s 416 2.057361 15 F s 329 1.922615 12 F s 126 -1.886622 5 F s 155 -1.762358 6 F s 185 -1.753511 7 C px 358 -1.756266 13 C s 362 -1.719975 13 C s 445 1.723634 16 F s Vector 304 Occ=0.000000D+00 E= 3.306509D+00 MO Center= -4.9D-01, 7.2D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.973750 7 C s 39 2.273027 2 C s 242 -1.877074 9 F s 101 -1.639708 4 C s 275 -1.427019 10 C s 466 1.415337 17 H s 99 -1.209528 4 C py 246 -1.146628 9 F s 53 -1.073539 2 C dxx 186 1.045504 7 C py Vector 305 Occ=0.000000D+00 E= 3.328618D+00 MO Center= -3.0D-02, -5.9D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.384353 7 C s 300 1.059252 11 F s 155 1.037188 6 F s 272 -1.010900 10 C px 100 1.002572 4 C pz 35 -0.964187 2 C s 101 -0.856882 4 C s 39 0.849166 2 C s 466 0.849499 17 H s 159 0.751921 6 F s Vector 306 Occ=0.000000D+00 E= 3.349093D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.687461 2 C dyz 38 1.423248 2 C pz 68 1.426247 3 F s 55 1.245863 2 C dxz 100 1.236664 4 C pz 42 1.202922 2 C pz 54 -1.063288 2 C dxy 126 -0.868975 5 F s 155 0.811727 6 F s 10 -0.782461 1 F s Vector 307 Occ=0.000000D+00 E= 3.366082D+00 MO Center= -2.4D-01, 1.4D-01, -9.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.584958 7 C s 101 -2.253319 4 C s 39 2.037042 2 C s 57 -1.679001 2 C dyz 10 1.442095 1 F s 100 -1.389599 4 C pz 300 -1.396006 11 F s 98 1.271141 4 C px 387 -1.262614 14 F s 185 1.251798 7 C px Vector 308 Occ=0.000000D+00 E= 3.383286D+00 MO Center= 2.3D-01, 1.4D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.934435 4 C s 275 -2.361689 10 C s 188 -2.078514 7 C s 272 -2.065080 10 C px 39 -1.936356 2 C s 300 1.881476 11 F s 466 -1.549008 17 H s 271 1.526624 10 C s 445 1.220389 16 F s 41 1.156663 2 C py Vector 309 Occ=0.000000D+00 E= 3.398471D+00 MO Center= 2.5D-02, -5.3D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.000129 15 F s 275 1.701822 10 C s 39 -1.618404 2 C s 360 -1.554418 13 C py 188 -1.540132 7 C s 374 -1.477671 13 C dxz 271 -1.359351 10 C s 186 1.235462 7 C py 100 -1.117403 4 C pz 361 -1.111945 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431051D+00 MO Center= 1.1D-01, -6.2D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.152483 4 C s 358 2.557328 13 C s 184 -1.987789 7 C s 466 -1.873825 17 H s 242 -1.620732 9 F s 39 -1.578917 2 C s 387 -1.554146 14 F s 360 -1.465238 13 C py 187 -1.434899 7 C pz 300 -1.336601 11 F s Vector 311 Occ=0.000000D+00 E= 3.456103D+00 MO Center= -3.6D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.475532 4 C s 126 -1.762112 5 F s 39 -1.545413 2 C s 300 -1.534613 11 F s 329 -1.435918 12 F s 213 -1.407142 8 F s 374 1.400497 13 C dxz 274 -1.362994 10 C pz 35 1.335514 2 C s 376 -1.314197 13 C dyz Vector 312 Occ=0.000000D+00 E= 3.460261D+00 MO Center= -1.3D+00, 6.8D-01, -6.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.877847 7 C s 466 -2.261120 17 H s 98 1.860727 4 C px 43 -1.782906 2 C s 41 -1.733170 2 C py 97 1.740326 4 C s 40 -1.502702 2 C px 14 1.279805 1 F s 56 1.177137 2 C dyy 55 1.095675 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465256D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.860314 13 C s 55 1.902715 2 C dxz 155 -1.819102 6 F s 242 -1.616719 9 F s 100 -1.530743 4 C pz 445 -1.468553 16 F s 466 -1.473135 17 H s 202 -1.391169 7 C dyz 42 1.274125 2 C pz 10 -1.212832 1 F s Vector 314 Occ=0.000000D+00 E= 3.483376D+00 MO Center= -1.3D-01, 8.9D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.249252 10 C s 373 2.330713 13 C dxy 101 -2.135637 4 C s 155 1.979700 6 F s 445 1.847908 16 F s 115 -1.558595 4 C dyz 358 -1.508105 13 C s 359 1.501962 13 C px 41 -1.483899 2 C py 362 -1.473057 13 C s Vector 315 Occ=0.000000D+00 E= 3.517561D+00 MO Center= 1.7D-01, -4.5D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.173941 7 C s 101 -4.383675 4 C s 376 -2.465658 13 C dyz 273 -1.782722 10 C py 300 -1.708775 11 F s 358 1.707470 13 C s 272 1.655580 10 C px 374 1.582690 13 C dxz 387 -1.477360 14 F s 391 -1.391225 14 F s Vector 316 Occ=0.000000D+00 E= 3.528449D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.178168 10 C s 374 -2.349965 13 C dxz 362 -2.303438 13 C s 376 -2.040051 13 C dyz 271 1.609960 10 C s 361 -1.596486 13 C pz 267 -1.391663 10 C s 290 -1.368803 10 C dzz 373 1.356946 13 C dxy 97 -1.300925 4 C s Vector 317 Occ=0.000000D+00 E= 3.558651D+00 MO Center= 5.4D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.316971 7 C s 358 4.448423 13 C s 361 -4.414317 13 C pz 275 -4.356846 10 C s 274 -3.523348 10 C pz 271 -2.453589 10 C s 377 1.902526 13 C dzz 272 1.882760 10 C px 287 1.684653 10 C dxz 101 -1.625583 4 C s Vector 318 Occ=0.000000D+00 E= 3.572769D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.613239 4 C s 188 -5.270806 7 C s 99 3.536277 4 C py 54 3.039802 2 C dxy 39 -2.530366 2 C s 41 2.535341 2 C py 275 1.898090 10 C s 43 -1.696362 2 C s 187 -1.435556 7 C pz 114 1.373624 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619389D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.450601 10 C s 185 3.172515 7 C px 187 2.872302 7 C pz 98 2.684869 4 C px 272 2.218680 10 C px 100 1.900834 4 C pz 111 1.803766 4 C dxx 200 1.710599 7 C dxz 97 1.662854 4 C s 274 1.640174 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630221D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.607375 7 C s 39 2.590004 2 C s 185 1.929010 7 C px 43 -1.889282 2 C s 272 1.747746 10 C px 273 -1.637946 10 C py 200 -1.563809 7 C dxz 329 1.505595 12 F s 98 1.466325 4 C px 112 -1.423874 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655484D+00 MO Center= -4.2D-02, -4.7D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.245834 4 C s 43 -3.573658 2 C s 184 -3.290991 7 C s 98 2.681149 4 C px 274 -2.545090 10 C pz 188 -2.528085 7 C s 112 2.461707 4 C dxy 287 2.231848 10 C dxz 186 -2.108723 7 C py 187 -1.979441 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670509D+00 MO Center= -5.9D-01, 3.8D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.147115 4 C s 39 3.828257 2 C s 184 -3.745592 7 C s 40 2.984375 2 C px 43 -2.610733 2 C s 68 -2.318737 3 F s 329 2.142161 12 F s 466 2.004035 17 H s 99 -1.886426 4 C py 36 1.870516 2 C px Vector 323 Occ=0.000000D+00 E= 3.681363D+00 MO Center= -2.4D-01, 7.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.452555 7 C s 101 -2.830168 4 C s 274 2.277838 10 C pz 187 2.176779 7 C pz 287 -2.050247 10 C dxz 126 -2.012746 5 F s 115 -1.972604 4 C dyz 466 1.794442 17 H s 98 -1.672098 4 C px 97 -1.542972 4 C s Vector 324 Occ=0.000000D+00 E= 3.696354D+00 MO Center= 3.2D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.598972 10 C dyz 271 -2.405519 10 C s 97 2.388682 4 C s 185 1.943666 7 C px 115 -1.827002 4 C dyz 287 -1.620004 10 C dxz 113 1.561444 4 C dxz 98 1.528780 4 C px 199 1.383160 7 C dxy 112 1.363404 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703135D+00 MO Center= -2.0D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.017837 4 C s 275 -5.598036 10 C s 112 2.503910 4 C dxy 43 -2.297807 2 C s 186 -2.205371 7 C py 362 2.049399 13 C s 286 -1.770329 10 C dxy 289 -1.750772 10 C dyz 115 1.606204 4 C dyz 246 1.463372 9 F s Vector 326 Occ=0.000000D+00 E= 3.718972D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.134804 7 C s 113 -3.560063 4 C dxz 184 2.698448 7 C s 202 2.147170 7 C dyz 200 -2.050057 7 C dxz 275 -1.851263 10 C s 289 1.608512 10 C dyz 187 1.450593 7 C pz 199 1.413329 7 C dxy 39 -1.249619 2 C s Vector 327 Occ=0.000000D+00 E= 3.794025D+00 MO Center= 1.8D-01, -1.7D-01, -3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.915817 7 C s 275 -5.538119 10 C s 199 -2.791824 7 C dxy 198 -2.680891 7 C dxx 112 -2.327844 4 C dxy 289 2.230164 10 C dyz 290 2.164502 10 C dzz 300 -2.056005 11 F s 329 1.829945 12 F s 200 -1.808196 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822138D+00 MO Center= -5.8D-02, -1.0D-01, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.793488 8 F s 242 -3.764959 9 F s 186 2.774552 7 C py 200 -2.654747 7 C dxz 466 2.220536 17 H s 115 2.200303 4 C dyz 182 2.085594 7 C py 201 -2.025508 7 C dyy 155 -2.013014 6 F s 100 -1.938068 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883084D+00 MO Center= -1.2D-01, -9.6D-03, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.714122 2 C s 466 2.346208 17 H s 40 2.208786 2 C px 185 -2.050991 7 C px 242 1.976935 9 F s 358 -1.893277 13 C s 213 -1.796160 8 F s 126 1.742628 5 F s 99 -1.733485 4 C py 274 1.741778 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949609D+00 MO Center= -6.6D-01, 3.1D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.274534 13 C s 275 -3.161862 10 C s 43 2.998645 2 C s 188 -3.001100 7 C s 466 2.555757 17 H s 155 2.538030 6 F s 416 2.484147 15 F s 126 -2.269444 5 F s 445 -2.277222 16 F s 359 -2.120112 13 C px Vector 331 Occ=0.000000D+00 E= 4.001152D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.245274 3 F s 10 -4.265970 1 F s 275 -3.505412 10 C s 14 2.505994 1 F s 72 -2.415085 3 F s 362 2.377312 13 C s 329 -1.935561 12 F s 155 -1.875096 6 F s 271 1.849925 10 C s 38 1.781404 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036825D+00 MO Center= 2.0D-01, -6.3D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.556556 14 F s 445 -5.412608 16 F s 101 -4.684640 4 C s 275 -3.212161 10 C s 188 2.849001 7 C s 43 2.741562 2 C s 360 2.338535 13 C py 356 2.315610 13 C py 389 2.296999 14 F py 126 -2.055997 5 F s Vector 333 Occ=0.000000D+00 E= 4.048146D+00 MO Center= -1.3D+00, 6.8D-01, -3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.839325 15 F s 10 3.255517 1 F s 271 -3.125151 10 C s 42 -3.020849 2 C pz 387 -2.081266 14 F s 188 -2.043040 7 C s 101 1.905733 4 C s 68 -1.696477 3 F s 445 -1.656246 16 F s 72 -1.496038 3 F s Vector 334 Occ=0.000000D+00 E= 4.052311D+00 MO Center= -3.1D-02, 3.4D-01, 9.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.902621 15 F s 445 -3.383130 16 F s 68 2.709888 3 F s 184 -2.709303 7 C s 358 -2.198741 13 C s 300 2.165813 11 F s 42 1.849951 2 C pz 387 -1.785619 14 F s 433 -1.542518 15 F dyy 359 -1.520635 13 C px Vector 335 Occ=0.000000D+00 E= 4.101522D+00 MO Center= -5.5D-01, -1.7D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.038800 10 C s 155 4.738020 6 F s 126 -4.116352 5 F s 329 -3.924846 12 F s 362 3.255601 13 C s 97 -3.220018 4 C s 213 3.221251 8 F s 188 3.078342 7 C s 300 2.218066 11 F s 130 1.863496 5 F s Vector 336 Occ=0.000000D+00 E= 4.118655D+00 MO Center= 2.8D-02, 2.9D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.526310 4 C s 242 -5.085063 9 F s 43 -4.075756 2 C s 188 -3.675595 7 C s 416 3.473090 15 F s 68 -3.028599 3 F s 97 -2.994191 4 C s 300 -2.888602 11 F s 10 -2.832723 1 F s 329 2.837970 12 F s Vector 337 Occ=0.000000D+00 E= 4.127616D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.713813 2 C s 184 3.343266 7 C s 155 -2.257858 6 F s 101 1.749173 4 C s 199 -1.707916 7 C dxy 53 -1.573601 2 C dxx 35 -1.526125 2 C s 97 -1.530755 4 C s 112 -1.394729 4 C dxy 40 1.295897 2 C px Vector 338 Occ=0.000000D+00 E= 4.140486D+00 MO Center= 4.7D-01, -6.7D-02, 6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.126787 7 C s 275 -5.115873 10 C s 300 -4.005982 11 F s 416 3.775377 15 F s 358 -3.604657 13 C s 39 -3.325022 2 C s 445 3.170381 16 F s 101 -3.116815 4 C s 213 3.118411 8 F s 10 3.044827 1 F s Vector 339 Occ=0.000000D+00 E= 4.187958D+00 MO Center= 2.1D-01, -1.8D-01, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.981084 11 F s 155 -5.106878 6 F s 101 -4.115226 4 C s 387 3.540219 14 F s 68 -3.109275 3 F s 275 3.027367 10 C s 126 2.970636 5 F s 329 -2.525667 12 F s 100 -2.409376 4 C pz 272 -2.291636 10 C px Vector 340 Occ=0.000000D+00 E= 4.227345D+00 MO Center= 1.9D-01, -2.0D-01, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.049645 9 F s 213 -4.584306 8 F s 358 -4.367555 13 C s 97 -4.036304 4 C s 43 -3.691655 2 C s 445 3.493672 16 F s 10 -3.010574 1 F s 101 2.859503 4 C s 387 2.608946 14 F s 39 2.393782 2 C s Vector 341 Occ=0.000000D+00 E= 4.254685D+00 MO Center= 3.3D-01, 1.9D-01, -1.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.382774 10 C s 68 -4.053741 3 F s 329 -3.881993 12 F s 101 -3.841999 4 C s 300 -3.781489 11 F s 155 -3.715759 6 F s 10 -3.482045 1 F s 39 2.776821 2 C s 97 2.657707 4 C s 213 -2.189375 8 F s Vector 342 Occ=0.000000D+00 E= 4.276098D+00 MO Center= 3.1D-01, -1.9D-01, 6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.072199 7 C s 97 -3.664756 4 C s 445 3.228385 16 F s 387 2.692950 14 F s 275 -2.603988 10 C s 213 -2.590648 8 F s 362 2.478367 13 C s 10 1.881480 1 F s 358 -1.812853 13 C s 130 1.740378 5 F s Vector 343 Occ=0.000000D+00 E= 4.285402D+00 MO Center= -3.6D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.200083 4 C s 97 3.224883 4 C s 329 3.032058 12 F s 184 -2.684588 7 C s 126 -2.405737 5 F s 271 -2.110058 10 C s 43 -2.045466 2 C s 188 -1.712065 7 C s 10 -1.445598 1 F s 39 -1.434538 2 C s Vector 344 Occ=0.000000D+00 E= 4.313609D+00 MO Center= -1.0D-01, -5.2D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.541975 4 C s 126 6.201186 5 F s 184 -5.902740 7 C s 43 -5.112609 2 C s 213 4.394060 8 F s 271 4.155437 10 C s 97 -3.893119 4 C s 329 -3.749839 12 F s 155 3.308704 6 F s 188 -3.189543 7 C s Vector 345 Occ=0.000000D+00 E= 4.322644D+00 MO Center= -1.7D-01, 7.4D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.126090 10 C s 329 4.280108 12 F s 362 -4.231804 13 C s 242 3.991411 9 F s 271 -3.205062 10 C s 300 2.615686 11 F s 184 -2.555080 7 C s 126 -2.417774 5 F s 445 2.051469 16 F s 97 1.967957 4 C s Vector 346 Occ=0.000000D+00 E= 4.329252D+00 MO Center= -3.6D-02, -2.0D-01, 8.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.145042 7 C s 184 -7.811661 7 C s 275 -6.052188 10 C s 101 -5.143866 4 C s 242 4.976593 9 F s 213 3.581611 8 F s 10 -3.284566 1 F s 445 -3.144969 16 F s 155 2.290936 6 F s 191 1.892183 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356315D+00 MO Center= 1.7D-01, -1.1D-01, -3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.876292 4 C s 275 -12.886534 10 C s 362 8.723607 13 C s 43 -8.444881 2 C s 188 -3.576797 7 C s 103 3.143684 4 C py 300 -3.021538 11 F s 126 2.888331 5 F s 304 2.730476 11 F s 155 2.600790 6 F s Vector 348 Occ=0.000000D+00 E= 4.368616D+00 MO Center= 4.1D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.670762 7 C s 275 -12.081668 10 C s 101 -11.813591 4 C s 213 5.028916 8 F s 217 -3.275890 8 F s 242 3.097440 9 F s 191 2.883024 7 C pz 271 -2.807081 10 C s 102 -2.657133 4 C px 246 -2.486507 9 F s Vector 349 Occ=0.000000D+00 E= 4.380686D+00 MO Center= 3.4D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.650675 7 C s 275 -4.093680 10 C s 271 3.694793 10 C s 300 -3.571403 11 F s 213 -2.928971 8 F s 242 2.896121 9 F s 97 -2.703304 4 C s 449 2.554943 16 F s 445 -2.525841 16 F s 101 2.232567 4 C s Vector 350 Occ=0.000000D+00 E= 4.406628D+00 MO Center= -6.3D-02, -1.2D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.191153 10 C s 362 -4.267095 13 C s 242 -3.713024 9 F s 271 3.133187 10 C s 358 -2.970568 13 C s 188 2.702553 7 C s 43 -2.621088 2 C s 184 2.394785 7 C s 126 -2.320303 5 F s 217 -2.196490 8 F s Vector 351 Occ=0.000000D+00 E= 4.418160D+00 MO Center= -6.2D-01, 2.8D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.199282 4 C s 43 -6.358659 2 C s 275 -5.926466 10 C s 97 3.554794 4 C s 188 3.040571 7 C s 329 -2.681738 12 F s 126 2.572176 5 F s 130 -2.550582 5 F s 39 -2.372602 2 C s 213 -2.116068 8 F s Vector 352 Occ=0.000000D+00 E= 4.429524D+00 MO Center= 5.3D-02, 3.1D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.270672 10 C s 362 -6.116054 13 C s 329 5.645987 12 F s 101 4.326922 4 C s 126 4.302682 5 F s 333 -4.135683 12 F s 43 -4.060432 2 C s 130 -3.377402 5 F s 184 -3.385411 7 C s 213 2.347136 8 F s Vector 353 Occ=0.000000D+00 E= 4.477750D+00 MO Center= -2.7D-01, 1.1D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.294059 2 C s 101 -2.447720 4 C s 271 -1.960961 10 C s 213 1.905498 8 F s 97 1.842222 4 C s 362 -1.731947 13 C s 39 1.695791 2 C s 181 -1.664411 7 C px 184 -1.663790 7 C s 358 -1.628110 13 C s Vector 354 Occ=0.000000D+00 E= 4.860711D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.776919 4 C s 43 -5.644242 2 C s 188 -2.586594 7 C s 184 1.514553 7 C s 36 -1.415091 2 C px 275 -1.402814 10 C s 103 1.366842 4 C py 467 1.348308 17 H s 469 -1.203445 17 H px 97 -1.023677 4 C s Vector 355 Occ=0.000000D+00 E= 6.303430D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.090572 7 C s 101 -2.265192 4 C s 278 1.996558 10 C pz 362 -1.824297 13 C s 43 1.329016 2 C s 275 -1.299042 10 C s 190 0.946722 7 C py 384 0.872749 14 F px 271 0.846511 10 C s 380 -0.703021 14 F px Vector 356 Occ=0.000000D+00 E= 6.311609D+00 MO Center= 2.9D-01, -5.0D-01, 3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.827210 7 C s 275 -1.659055 10 C s 43 -1.340613 2 C s 103 0.868351 4 C py 189 -0.829047 7 C px 213 0.757915 8 F s 362 0.661512 13 C s 414 0.637934 15 F py 187 -0.632570 7 C pz 273 -0.619317 10 C py Vector 357 Occ=0.000000D+00 E= 6.323081D+00 MO Center= -4.8D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.991986 7 C s 43 2.806553 2 C s 39 2.024501 2 C s 97 -1.558225 4 C s 101 -1.100140 4 C s 14 -0.870723 1 F s 67 0.837456 3 F pz 275 0.835954 10 C s 362 0.838701 13 C s 103 -0.770814 4 C py Vector 358 Occ=0.000000D+00 E= 6.332502D+00 MO Center= -3.4D-01, 2.4D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.838934 2 C s 184 -1.022636 7 C s 72 -0.774799 3 F s 43 0.770125 2 C s 443 -0.723238 16 F py 41 0.647504 2 C py 188 -0.640785 7 C s 439 0.578136 16 F py 35 -0.571056 2 C s 414 0.538144 15 F py Vector 359 Occ=0.000000D+00 E= 6.334553D+00 MO Center= 5.8D-01, -3.6D-02, 1.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.230956 10 C s 362 -2.383329 13 C s 43 -1.593935 2 C s 97 -1.586719 4 C s 360 -1.166393 13 C py 391 -1.009611 14 F s 189 -0.998024 7 C px 449 0.894803 16 F s 414 -0.869568 15 F py 277 -0.784309 10 C py Vector 360 Occ=0.000000D+00 E= 6.343242D+00 MO Center= 5.2D-02, 1.3D-01, 4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.283924 7 C s 275 -2.287887 10 C s 39 -2.216180 2 C s 43 -1.947880 2 C s 102 -1.171673 4 C px 278 1.138713 10 C pz 101 -1.105077 4 C s 184 1.062701 7 C s 276 0.761047 10 C px 35 0.637389 2 C s Vector 361 Occ=0.000000D+00 E= 6.354453D+00 MO Center= 4.0D-01, 1.1D-01, 9.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.638103 10 C s 362 -3.069138 13 C s 188 -2.814272 7 C s 358 -2.469247 13 C s 101 2.067437 4 C s 184 1.452415 7 C s 43 -1.433290 2 C s 39 -0.937423 2 C s 365 0.914705 13 C pz 449 0.874081 16 F s Vector 362 Occ=0.000000D+00 E= 6.365851D+00 MO Center= -5.7D-01, 4.2D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.247624 10 C s 101 -3.780514 4 C s 189 -3.017273 7 C px 278 -1.840325 10 C pz 191 -1.803091 7 C pz 102 -1.511874 4 C px 188 -1.247706 7 C s 358 1.232367 13 C s 97 1.216509 4 C s 39 -1.173151 2 C s Vector 363 Occ=0.000000D+00 E= 6.380617D+00 MO Center= 1.4D-01, 1.1D-01, 7.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.514769 4 C s 188 -3.749901 7 C s 102 1.606456 4 C px 189 1.268496 7 C px 358 1.145041 13 C s 43 -1.019488 2 C s 184 0.968766 7 C s 39 0.780624 2 C s 97 -0.758705 4 C s 159 -0.727458 6 F s Vector 364 Occ=0.000000D+00 E= 6.397580D+00 MO Center= -1.8D-01, 2.3D-01, 7.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.202678 10 C s 101 -2.420310 4 C s 188 -1.597248 7 C s 449 -1.140260 16 F s 359 -1.020026 13 C px 191 -0.973661 7 C pz 358 0.939482 13 C s 271 -0.922686 10 C s 189 -0.837682 7 C px 362 -0.802934 13 C s Vector 365 Occ=0.000000D+00 E= 6.399580D+00 MO Center= 4.4D-01, -6.6D-02, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.341668 4 C s 188 -2.571142 7 C s 97 -2.000192 4 C s 362 -1.888912 13 C s 39 1.790912 2 C s 358 -1.209625 13 C s 275 1.088967 10 C s 391 0.970505 14 F s 272 -0.899018 10 C px 184 0.837597 7 C s Vector 366 Occ=0.000000D+00 E= 6.404640D+00 MO Center= 2.6D-01, 6.9D-02, 8.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.252234 7 C s 101 3.184605 4 C s 275 2.383176 10 C s 271 -1.551612 10 C s 362 -1.491607 13 C s 43 -1.139304 2 C s 360 -1.052797 13 C py 189 0.923973 7 C px 391 -0.786038 14 F s 102 0.763991 4 C px Vector 367 Occ=0.000000D+00 E= 6.411112D+00 MO Center= -2.0D-01, -7.5D-02, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.318558 13 C s 101 2.227484 4 C s 275 1.976637 10 C s 188 -1.874595 7 C s 271 -1.816635 10 C s 43 -1.134741 2 C s 354 -0.917200 13 C s 420 -0.819055 15 F s 391 -0.757925 14 F s 39 0.687507 2 C s Vector 368 Occ=0.000000D+00 E= 6.415676D+00 MO Center= 2.1D-01, -4.7D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.448558 10 C s 101 1.913713 4 C s 188 -1.646728 7 C s 184 -1.012246 7 C s 43 -0.980105 2 C s 217 -0.969346 8 F s 362 -0.910198 13 C s 186 -0.849539 7 C py 187 -0.850100 7 C pz 210 0.851586 8 F px Vector 369 Occ=0.000000D+00 E= 6.423117D+00 MO Center= -3.6D-01, -2.6D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.989285 4 C s 188 -2.703927 7 C s 102 1.528106 4 C px 43 -1.033658 2 C s 362 -0.974948 13 C s 189 0.896649 7 C px 271 -0.879543 10 C s 130 -0.837235 5 F s 152 -0.829849 6 F px 275 0.779508 10 C s Vector 370 Occ=0.000000D+00 E= 6.435733D+00 MO Center= 3.0D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.099333 7 C s 362 -1.969624 13 C s 101 1.595393 4 C s 43 -1.490591 2 C s 184 -1.383613 7 C s 333 -1.352005 12 F s 273 1.207642 10 C py 100 1.156858 4 C pz 130 -1.155384 5 F s 275 1.099968 10 C s Vector 371 Occ=0.000000D+00 E= 6.446352D+00 MO Center= 2.4D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.452927 7 C s 275 -3.466396 10 C s 97 1.718843 4 C s 101 -1.675713 4 C s 271 1.678414 10 C s 362 1.198684 13 C s 187 -1.191126 7 C pz 358 -1.089626 13 C s 217 -1.076469 8 F s 186 -1.023259 7 C py Vector 372 Occ=0.000000D+00 E= 6.456964D+00 MO Center= 5.8D-01, -3.5D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.974835 13 C s 362 1.562844 13 C s 354 -1.226482 13 C s 333 -1.199981 12 F s 272 1.172778 10 C px 275 1.174247 10 C s 246 -1.156751 9 F s 449 -1.133576 16 F s 242 -1.043641 9 F s 186 0.986523 7 C py Vector 373 Occ=0.000000D+00 E= 6.463741D+00 MO Center= 1.1D-02, 2.8D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.149357 4 C s 43 -3.041812 2 C s 39 2.200371 2 C s 362 2.024377 13 C s 275 -1.920475 10 C s 103 1.549122 4 C py 97 -1.528499 4 C s 271 1.271652 10 C s 99 -1.143246 4 C py 278 -1.014943 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505236D+00 MO Center= -6.3D-01, 1.7D-01, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.558697 4 C s 188 -4.074877 7 C s 275 3.633571 10 C s 184 2.365544 7 C s 362 -1.828552 13 C s 43 -1.431145 2 C s 445 1.309318 16 F s 272 1.125468 10 C px 155 -1.072563 6 F s 102 1.055980 4 C px Vector 375 Occ=0.000000D+00 E= 6.516663D+00 MO Center= -8.2D-01, -3.2D-01, 1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.289470 7 C s 101 -4.686790 4 C s 275 -3.252105 10 C s 97 2.998676 4 C s 184 -2.926978 7 C s 271 2.307838 10 C s 39 -2.252479 2 C s 191 1.121499 7 C pz 358 -1.123264 13 C s 189 -1.060108 7 C px Vector 376 Occ=0.000000D+00 E= 6.529467D+00 MO Center= 7.5D-01, 1.1D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.183995 7 C s 275 -2.105690 10 C s 97 1.576141 4 C s 101 1.394299 4 C s 159 -1.275279 6 F s 186 -1.229344 7 C py 185 -1.147936 7 C px 217 -1.120862 8 F s 43 -1.028889 2 C s 271 1.010008 10 C s Vector 377 Occ=0.000000D+00 E= 6.543634D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.440303 4 C s 43 -3.240069 2 C s 188 3.242164 7 C s 362 -3.214503 13 C s 97 3.041419 4 C s 275 2.308492 10 C s 217 -2.094956 8 F s 130 -1.840686 5 F s 39 1.493761 2 C s 126 -1.475813 5 F s Vector 378 Occ=0.000000D+00 E= 6.559601D+00 MO Center= 6.9D-01, -1.5D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.818497 10 C s 362 -5.448519 13 C s 184 3.207001 7 C s 188 2.766414 7 C s 246 -1.844697 9 F s 278 1.821900 10 C pz 271 1.786073 10 C s 333 -1.706403 12 F s 242 -1.581846 9 F s 187 -1.497646 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575578D+00 MO Center= -4.9D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.492320 7 C s 188 -3.508693 7 C s 97 3.464328 4 C s 101 3.007229 4 C s 271 -2.854031 10 C s 275 -2.471797 10 C s 189 1.850663 7 C px 39 1.803917 2 C s 304 1.561335 11 F s 43 1.409410 2 C s Vector 380 Occ=0.000000D+00 E= 6.582806D+00 MO Center= 1.2D+00, -2.9D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.899614 10 C s 188 -7.394159 7 C s 271 4.989782 10 C s 184 -4.180828 7 C s 101 3.453270 4 C s 362 -2.986302 13 C s 333 -1.598277 12 F s 304 -1.584851 11 F s 267 -1.398829 10 C s 191 -1.131497 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618785D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.270849 4 C s 43 -5.341307 2 C s 39 -4.866744 2 C s 97 3.967337 4 C s 103 1.390370 4 C py 358 1.219819 13 C s 14 1.191728 1 F s 35 1.109393 2 C s 186 1.088045 7 C py 184 1.047068 7 C s Vector 382 Occ=0.000000D+00 E= 6.741497D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.246370 7 C s 275 -1.942106 10 C s 271 -1.556037 10 C s 184 1.490287 7 C s 101 1.467245 4 C s 97 1.233227 4 C s 43 -1.226473 2 C s 9 1.001681 1 F pz 39 -0.940276 2 C s 5 -0.743825 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782922D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.557556 4 C s 385 -1.118951 14 F py 97 1.066595 4 C s 188 -0.986353 7 C s 360 0.844052 13 C py 381 0.826149 14 F py 356 -0.675554 13 C py 273 -0.655764 10 C py 442 0.641413 16 F px 391 0.637295 14 F s Vector 384 Occ=0.000000D+00 E= 6.819403D+00 MO Center= 2.7D-01, -4.0D-01, -3.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.877180 4 C pz 273 -0.773718 10 C py 211 -0.680645 8 F py 329 0.681510 12 F s 297 -0.650059 11 F px 290 0.640088 10 C dzz 185 -0.622667 7 C px 155 0.589610 6 F s 104 0.567878 4 C pz 327 0.568297 12 F py Vector 385 Occ=0.000000D+00 E= 6.829614D+00 MO Center= 4.9D-01, -5.2D-02, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.971536 7 C s 188 1.963673 7 C s 358 -1.392460 13 C s 362 -1.188915 13 C s 442 -0.980567 16 F px 101 -0.951070 4 C s 180 -0.936806 7 C s 271 0.896506 10 C s 186 -0.879059 7 C py 355 -0.863140 13 C px Vector 386 Occ=0.000000D+00 E= 6.876598D+00 MO Center= -4.5D-02, -5.8D-02, -2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.822876 7 C s 101 -2.891011 4 C s 275 -2.346118 10 C s 43 1.031988 2 C s 184 0.934929 7 C s 115 -0.819189 4 C dyz 186 0.683370 7 C py 297 -0.682118 11 F px 200 0.665273 7 C dxz 190 0.651675 7 C py Vector 387 Occ=0.000000D+00 E= 6.936924D+00 MO Center= 5.7D-01, -4.0D-01, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.200662 2 C s 358 -0.996278 13 C s 211 0.910187 8 F py 288 0.747751 10 C dyy 99 0.739992 4 C py 241 -0.733841 9 F pz 327 0.715765 12 F py 362 0.705477 13 C s 190 -0.696444 7 C py 97 0.671994 4 C s Vector 388 Occ=0.000000D+00 E= 8.668555D+00 MO Center= 8.4D-01, -2.3D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.469258 13 C s 271 -9.855269 10 C s 184 3.568954 7 C s 354 3.265616 13 C s 372 -3.035230 13 C dxx 375 -3.043157 13 C dyy 377 -2.983405 13 C dzz 366 -2.487324 13 C dxx 369 -2.485824 13 C dyy 371 -2.442294 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677254D+00 MO Center= -3.3D-02, -3.3D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.339194 7 C s 97 -8.929194 4 C s 358 -4.638028 13 C s 271 -3.681936 10 C s 180 2.799191 7 C s 203 -2.779078 7 C dzz 198 -2.739459 7 C dxx 201 -2.717787 7 C dyy 39 2.350025 2 C s 195 -2.216564 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700223D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.522144 2 C s 97 -6.389798 4 C s 271 4.649800 10 C s 184 -4.156906 7 C s 35 3.345396 2 C s 53 -2.991575 2 C dxx 58 -2.845589 2 C dzz 56 -2.825200 2 C dyy 358 2.644147 13 C s 101 -2.510285 4 C s Vector 391 Occ=0.000000D+00 E= 8.722179D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.495846 4 C s 271 -5.659139 10 C s 39 5.364159 2 C s 358 -3.501391 13 C s 35 3.199573 2 C s 93 2.697905 4 C s 267 -2.259104 10 C s 101 -2.140402 4 C s 114 -2.029614 4 C dyy 354 -2.033370 13 C s Vector 392 Occ=0.000000D+00 E= 8.772661D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.583941 7 C s 271 6.336291 10 C s 97 4.407557 4 C s 180 3.299301 7 C s 267 3.062992 10 C s 93 2.560184 4 C s 192 -1.942242 7 C dxx 197 -1.920905 7 C dzz 198 -1.922493 7 C dxx 203 -1.896652 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983929D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.541707 4 C s 188 -1.260445 7 C s 275 1.087432 10 C s 397 -0.949928 14 F dxz 39 -0.869399 2 C s 457 0.764304 16 F dyz 271 0.656480 10 C s 428 -0.617679 15 F dyz 426 0.589706 15 F dxz 101 0.534613 4 C s Vector 394 Occ=0.000000D+00 E= 8.992602D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.795165 4 C s 188 0.723447 7 C s 428 -0.726358 15 F dyz 39 -0.603845 2 C s 395 0.550253 14 F dxx 425 0.545665 15 F dxy 400 -0.526437 14 F dzz 251 -0.520891 9 F dxy 223 0.499084 8 F dxz 43 -0.458028 2 C s Vector 395 Occ=0.000000D+00 E= 9.008061D+00 MO Center= -5.8D-02, -2.6D-02, 9.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.170523 7 C s 39 1.144066 2 C s 358 -1.080209 13 C s 184 -0.855103 7 C s 457 0.855242 16 F dyz 97 -0.670727 4 C s 454 0.591590 16 F dxy 271 0.586862 10 C s 14 -0.544307 1 F s 425 0.531846 15 F dxy Vector 396 Occ=0.000000D+00 E= 9.009509D+00 MO Center= 4.3D-01, 1.5D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.928158 2 C s 425 0.644861 15 F dxy 78 -0.610748 3 F dxz 312 -0.563955 11 F dyz 184 -0.483120 7 C s 254 0.387811 9 F dyz 358 0.384037 13 C s 428 -0.382318 15 F dyz 329 -0.343494 12 F s 20 -0.333657 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010024D+00 MO Center= -1.1D+00, -2.8D-01, -8.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.227152 7 C s 97 1.160366 4 C s 39 -0.969161 2 C s 101 0.755275 4 C s 136 -0.683469 5 F dxz 138 0.669676 5 F dyz 167 0.618917 6 F dyz 187 -0.551904 7 C pz 184 -0.533235 7 C s 165 -0.487354 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020719D+00 MO Center= 7.8D-01, 1.3D-01, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.204554 13 C s 39 1.179573 2 C s 312 -0.917448 11 F dyz 97 0.849250 4 C s 339 0.844283 12 F dxz 188 0.830545 7 C s 362 -0.738566 13 C s 275 0.556372 10 C s 213 0.547744 8 F s 254 -0.445873 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023972D+00 MO Center= -1.4D-01, -6.3D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.965579 7 C s 101 -0.830014 4 C s 251 0.774748 9 F dxy 126 -0.633489 5 F s 39 -0.611322 2 C s 358 -0.531628 13 C s 271 -0.519121 10 C s 78 0.500641 3 F dxz 275 -0.486677 10 C s 100 0.473910 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025991D+00 MO Center= 1.1D+00, -3.0D-01, 3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.020033 4 C s 223 0.747563 8 F dxz 312 -0.697178 11 F dyz 188 0.587995 7 C s 275 0.585146 10 C s 362 -0.574771 13 C s 425 -0.500263 15 F dxy 426 0.482554 15 F dxz 35 0.476634 2 C s 39 0.441115 2 C s Vector 401 Occ=0.000000D+00 E= 9.067844D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.850189 10 C s 80 0.604538 3 F dyz 362 0.539270 13 C s 77 0.486217 3 F dxy 39 -0.480005 2 C s 101 -0.473449 4 C s 72 0.468499 3 F s 285 -0.463726 10 C dxx 19 -0.458309 1 F dxy 14 -0.444801 1 F s Vector 402 Occ=0.000000D+00 E= 9.082795D+00 MO Center= -3.3D-01, -2.3D-01, -5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.059310 10 C s 358 0.800870 13 C s 135 0.582049 5 F dxy 251 -0.535901 9 F dxy 39 -0.485600 2 C s 164 -0.467276 6 F dxy 267 0.456471 10 C s 362 -0.452937 13 C s 136 0.449761 5 F dxz 187 -0.448978 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087339D+00 MO Center= -7.9D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.189071 10 C s 275 1.031019 10 C s 101 0.763221 4 C s 43 -0.737984 2 C s 77 0.737416 3 F dxy 39 0.597946 2 C s 19 -0.593223 1 F dxy 80 0.591289 3 F dyz 362 -0.559272 13 C s 180 -0.553694 7 C s Vector 404 Occ=0.000000D+00 E= 9.097968D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916034 14 F dxy 397 0.859859 14 F dxz 39 -0.604835 2 C s 180 0.546994 7 C s 454 -0.474301 16 F dxy 402 -0.464394 14 F dxy 403 -0.444846 14 F dxz 271 0.438331 10 C s 428 -0.413434 15 F dyz 184 -0.379430 7 C s Vector 405 Occ=0.000000D+00 E= 9.106135D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.957452 7 C s 39 0.932696 2 C s 455 -0.684981 16 F dxz 101 0.660298 4 C s 275 -0.646070 10 C s 271 -0.562302 10 C s 180 -0.550346 7 C s 362 0.523413 13 C s 339 0.502135 12 F dxz 77 -0.488958 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114195D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.624642 13 C s 97 -0.893904 4 C s 184 0.836562 7 C s 19 0.806643 1 F dxy 180 -0.680935 7 C s 43 0.614875 2 C s 185 -0.519487 7 C px 466 0.488688 17 H s 188 -0.450804 7 C s 333 -0.441625 12 F s Vector 407 Occ=0.000000D+00 E= 9.119156D+00 MO Center= -5.9D-01, 2.6D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.167774 4 C s 19 -0.939178 1 F dxy 164 -0.793896 6 F dxy 362 -0.745990 13 C s 275 0.720327 10 C s 358 -0.671594 13 C s 271 0.541415 10 C s 77 -0.508034 3 F dxy 254 0.503270 9 F dyz 25 0.489550 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126093D+00 MO Center= 6.2D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.582115 4 C s 358 -1.486388 13 C s 271 1.337797 10 C s 93 0.671526 4 C s 354 0.618842 13 C s 184 0.589387 7 C s 362 -0.565200 13 C s 189 0.540311 7 C px 372 0.490082 13 C dxx 360 0.473860 13 C py Vector 409 Occ=0.000000D+00 E= 9.133811D+00 MO Center= -2.6D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.276781 10 C s 101 1.070838 4 C s 362 -0.739947 13 C s 338 -0.720059 12 F dxy 188 -0.713899 7 C s 39 -0.624456 2 C s 43 -0.621585 2 C s 97 -0.597387 4 C s 223 -0.506825 8 F dxz 130 0.502328 5 F s Vector 410 Occ=0.000000D+00 E= 9.140499D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.429784 10 C s 186 -0.730822 7 C py 43 0.707894 2 C s 309 -0.709621 11 F dxy 251 0.673316 9 F dxy 252 0.639679 9 F dxz 362 -0.622190 13 C s 225 0.603142 8 F dyz 39 0.591209 2 C s 273 0.527684 10 C py Vector 411 Occ=0.000000D+00 E= 9.148257D+00 MO Center= 4.5D-01, -2.5D-01, 8.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.358548 13 C s 354 -0.890931 13 C s 184 -0.826957 7 C s 97 0.806447 4 C s 271 -0.673829 10 C s 164 -0.637018 6 F dxy 188 0.628953 7 C s 339 -0.586304 12 F dxz 43 -0.576917 2 C s 35 -0.524563 2 C s Vector 412 Occ=0.000000D+00 E= 9.149879D+00 MO Center= -4.2D-01, 3.3D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.244405 4 C s 39 -0.836861 2 C s 77 -0.655276 3 F dxy 43 -0.638765 2 C s 93 -0.625414 4 C s 35 0.584056 2 C s 114 -0.519913 4 C dyy 20 0.506260 1 F dxz 19 -0.470925 1 F dxy 165 -0.429018 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162352D+00 MO Center= -6.1D-01, 7.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.660773 4 C s 39 -1.319152 2 C s 97 1.155623 4 C s 43 -0.685668 2 C s 358 0.647550 13 C s 42 -0.610233 2 C pz 184 0.586995 7 C s 338 -0.579808 12 F dxy 19 -0.557416 1 F dxy 188 -0.534153 7 C s Vector 414 Occ=0.000000D+00 E= 9.173716D+00 MO Center= 2.2D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.858145 10 C s 267 -1.226309 10 C s 275 1.194699 10 C s 39 0.716848 2 C s 333 -0.588230 12 F s 304 -0.562254 11 F s 288 -0.519565 10 C dyy 285 -0.514227 10 C dxx 425 0.485107 15 F dxy 458 0.467381 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183561D+00 MO Center= -3.6D-01, 1.2D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.576360 7 C s 97 -1.390093 4 C s 100 -1.049489 4 C pz 358 -0.921465 13 C s 101 0.797915 4 C s 273 0.709878 10 C py 180 -0.679167 7 C s 188 -0.657936 7 C s 272 -0.598414 10 C px 309 -0.580893 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.187014D+00 MO Center= 1.8D-01, 7.4D-02, -2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.454361 7 C s 271 -1.914247 10 C s 97 -1.496793 4 C s 180 -1.475421 7 C s 201 -0.834563 7 C dyy 198 -0.796205 7 C dxx 203 -0.786185 7 C dzz 272 0.714511 10 C px 339 0.705572 12 F dxz 312 0.677704 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.215989D+00 MO Center= 1.6D-01, -9.4D-03, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.892915 2 C s 358 -1.783733 13 C s 97 1.464372 4 C s 271 -1.434348 10 C s 186 -0.888900 7 C py 275 -0.849506 10 C s 187 0.761126 7 C pz 254 -0.735476 9 F dyz 35 -0.681706 2 C s 53 -0.636785 2 C dxx Vector 418 Occ=0.000000D+00 E= 9.222902D+00 MO Center= 2.6D-01, -6.1D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.910379 10 C s 188 2.346878 7 C s 97 2.230553 4 C s 223 0.987906 8 F dxz 267 -0.895504 10 C s 101 -0.846814 4 C s 155 -0.820723 6 F s 100 -0.721837 4 C pz 275 -0.705377 10 C s 358 -0.698409 13 C s Vector 419 Occ=0.000000D+00 E= 9.225956D+00 MO Center= 5.9D-02, -1.1D-01, 3.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.363682 10 C s 97 -1.917682 4 C s 358 -1.508608 13 C s 101 1.191357 4 C s 275 -1.008179 10 C s 267 -0.904819 10 C s 242 0.852479 9 F s 93 0.791734 4 C s 213 -0.777079 8 F s 186 -0.765430 7 C py Vector 420 Occ=0.000000D+00 E= 9.242244D+00 MO Center= 5.1D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.761008 4 C s 271 -1.735209 10 C s 184 -1.703869 7 C s 275 -0.925106 10 C s 457 0.848897 16 F dyz 359 -0.738532 13 C px 399 -0.720383 14 F dyz 420 0.606540 15 F s 180 0.602256 7 C s 429 -0.548236 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259710D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.061689 7 C s 275 0.920306 10 C s 455 0.845804 16 F dxz 428 0.743777 15 F dyz 329 0.683847 12 F s 188 -0.606556 7 C s 396 0.586804 14 F dxy 399 -0.570128 14 F dyz 300 -0.550883 11 F s 454 -0.519968 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299043D+00 MO Center= -9.8D-01, 9.4D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.709331 2 C s 97 1.653739 4 C s 271 -1.138785 10 C s 93 -0.734551 4 C s 78 0.715044 3 F dxz 80 -0.709824 3 F dyz 275 0.692300 10 C s 40 0.654585 2 C px 184 -0.620806 7 C s 20 -0.608662 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307110D+00 MO Center= -1.1D+00, 2.3D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.131831 10 C s 184 -1.567354 7 C s 97 1.210918 4 C s 358 -1.159844 13 C s 20 -0.688776 1 F dxz 267 -0.584603 10 C s 225 0.558436 8 F dyz 180 0.535459 7 C s 19 -0.511888 1 F dxy 167 -0.478159 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318800D+00 MO Center= 1.8D-01, -1.6D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.608722 7 C s 274 0.693474 10 C pz 39 -0.636862 2 C s 341 -0.621408 12 F dyz 271 -0.610902 10 C s 180 -0.568532 7 C s 187 0.551530 7 C pz 97 -0.546424 4 C s 310 -0.527160 11 F dxz 20 0.520366 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340426D+00 MO Center= 4.3D-01, 2.0D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.090841 7 C s 97 -0.989752 4 C s 341 0.901093 12 F dyz 362 -0.621023 13 C s 347 -0.583268 12 F dyz 225 -0.528151 8 F dyz 358 0.527530 13 C s 180 -0.524539 7 C s 310 -0.518590 11 F dxz 101 0.508881 4 C s Vector 426 Occ=0.000000D+00 E= 9.373688D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.245335 7 C s 271 1.604667 10 C s 39 -1.571347 2 C s 358 -1.101163 13 C s 180 -0.981694 7 C s 310 0.848091 11 F dxz 267 -0.790754 10 C s 35 0.648109 2 C s 43 -0.581878 2 C s 316 -0.560782 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427412D+00 MO Center= 7.8D-01, -3.3D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.537285 10 C s 184 -2.145167 7 C s 97 -1.483616 4 C s 39 1.242966 2 C s 267 -1.149214 10 C s 180 1.023539 7 C s 310 -0.733257 11 F dxz 399 -0.671424 14 F dyz 358 0.643399 13 C s 198 0.559249 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431513D+00 MO Center= 4.5D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.372375 10 C s 184 -1.251163 7 C s 101 -1.176508 4 C s 275 0.892329 10 C s 188 0.868673 7 C s 185 0.718410 7 C px 289 0.708650 10 C dyz 267 -0.644020 10 C s 55 0.638986 2 C dxz 341 -0.590549 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456167D+00 MO Center= 7.0D-01, -3.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115676 4 C s 358 1.179673 13 C s 184 -1.126857 7 C s 222 -1.036795 8 F dxy 341 -0.958475 12 F dyz 93 -0.891781 4 C s 271 -0.865945 10 C s 228 0.711568 8 F dxy 347 0.660763 12 F dyz 188 0.606541 7 C s Vector 430 Occ=0.000000D+00 E= 9.514958D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.747763 7 C s 275 -1.244123 10 C s 115 1.112517 4 C dyz 113 -0.840120 4 C dxz 39 -0.725826 2 C s 57 0.692889 2 C dyz 199 0.677667 7 C dxy 271 0.659072 10 C s 200 -0.648310 7 C dxz 55 -0.587594 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549996D+00 MO Center= -7.6D-01, 1.2D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.033443 4 C s 39 -1.946401 2 C s 188 1.931982 7 C s 184 -1.905946 7 C s 101 -1.209148 4 C s 358 -0.986686 13 C s 271 0.916023 10 C s 116 -0.873885 4 C dzz 58 0.769937 2 C dzz 165 -0.773473 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581237D+00 MO Center= 4.4D-01, 4.3D-01, -5.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.863994 10 C s 271 -1.138215 10 C s 358 1.138244 13 C s 101 -1.126451 4 C s 97 0.962795 4 C s 286 -0.858657 10 C dxy 188 -0.853463 7 C s 338 0.832685 12 F dxy 39 -0.744550 2 C s 184 0.726874 7 C s Vector 433 Occ=0.000000D+00 E= 9.604579D+00 MO Center= -1.1D-01, 3.0D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.660633 4 C s 39 -1.224582 2 C s 271 -0.799593 10 C s 338 -0.799704 12 F dxy 286 0.757238 10 C dxy 112 -0.728968 4 C dxy 225 -0.694799 8 F dyz 54 -0.630244 2 C dxy 202 0.629524 7 C dyz 344 0.617475 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607442D+00 MO Center= -3.2D-01, -3.3D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.065378 4 C s 200 1.039209 7 C dxz 113 0.850401 4 C dxz 112 -0.843861 4 C dxy 202 -0.783404 7 C dyz 225 0.746669 8 F dyz 93 -0.731170 4 C s 289 -0.714614 10 C dyz 231 -0.584079 8 F dyz 101 -0.576761 4 C s Vector 435 Occ=0.000000D+00 E= 9.657403D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.323363 13 C s 373 -1.313884 13 C dxy 396 0.932621 14 F dxy 416 0.908235 15 F s 372 -0.848106 13 C dxx 402 -0.747392 14 F dxy 290 0.718246 10 C dzz 287 0.679153 10 C dxz 426 -0.621791 15 F dxz 419 -0.584548 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674308D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.205956 13 C dyz 455 1.017586 16 F dxz 289 0.854739 10 C dyz 399 -0.857227 14 F dyz 461 -0.854660 16 F dxz 445 0.818051 16 F s 387 -0.813942 14 F s 184 0.743833 7 C s 287 -0.729149 10 C dxz 405 0.715962 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737571D+00 MO Center= -6.3D-02, -4.6D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.598864 13 C s 184 2.774154 7 C s 271 -2.366113 10 C s 275 2.235980 10 C s 97 -1.642634 4 C s 39 1.566848 2 C s 362 -1.497583 13 C s 101 -1.323132 4 C s 375 -1.316975 13 C dyy 445 1.246576 16 F s Vector 438 Occ=0.000000D+00 E= 9.756673D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.752121 13 C s 39 -2.912090 2 C s 275 2.070990 10 C s 97 1.484437 4 C s 271 -1.465017 10 C s 362 -1.357477 13 C s 375 -1.329752 13 C dyy 68 -1.268761 3 F s 372 -1.265241 13 C dxx 101 -1.184009 4 C s Vector 439 Occ=0.000000D+00 E= 9.775842D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.063826 1 F s 68 -1.645062 3 F s 101 1.639833 4 C s 42 -1.623798 2 C pz 100 -1.267604 4 C pz 38 -1.147721 2 C pz 22 -1.114822 1 F dyz 57 -1.111386 2 C dyz 188 1.111010 7 C s 43 -1.099135 2 C s Vector 440 Occ=0.000000D+00 E= 9.798141D+00 MO Center= 1.6D-01, -2.4D-01, -3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.893390 10 C s 300 -1.902244 11 F s 362 -1.678975 13 C s 155 -1.646264 6 F s 188 1.628219 7 C s 126 1.459353 5 F s 100 -1.280735 4 C pz 242 -1.242961 9 F s 43 -1.197072 2 C s 304 -1.090737 11 F s Vector 441 Occ=0.000000D+00 E= 9.805194D+00 MO Center= 6.7D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.817847 12 F s 273 -1.973575 10 C py 331 -1.470571 12 F py 126 -1.450183 5 F s 213 -1.346123 8 F s 242 1.304525 9 F s 333 1.272026 12 F s 186 -1.262027 7 C py 100 1.191703 4 C pz 416 1.174063 15 F s Vector 442 Occ=0.000000D+00 E= 9.818702D+00 MO Center= 4.9D-02, -6.1D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.555034 10 C s 126 2.102620 5 F s 300 1.703453 11 F s 416 1.490734 15 F s 100 -1.244577 4 C pz 272 -1.240938 10 C px 184 -1.139328 7 C s 285 -1.141154 10 C dxx 101 -1.034709 4 C s 288 -1.037923 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836219D+00 MO Center= 1.6D-01, -9.4D-01, -8.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.918068 8 F s 186 2.321657 7 C py 271 -1.906456 10 C s 97 1.794901 4 C s 39 -1.778410 2 C s 242 -1.602173 9 F s 215 1.506303 8 F py 155 1.455433 6 F s 101 -1.195918 4 C s 201 -1.192165 7 C dyy Vector 444 Occ=0.000000D+00 E= 9.850659D+00 MO Center= -6.2D-02, -4.6D-01, 5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.777029 4 C s 155 1.781618 6 F s 387 1.783448 14 F s 360 1.593316 13 C py 445 -1.119045 16 F s 68 1.046228 3 F s 300 -1.050330 11 F s 116 -1.044813 4 C dzz 389 1.004255 14 F py 391 0.985474 14 F s Vector 445 Occ=0.000000D+00 E= 9.857880D+00 MO Center= 6.8D-01, -2.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.409397 7 C s 242 2.660701 9 F s 358 -2.125261 13 C s 416 -1.952281 15 F s 187 1.707081 7 C pz 359 1.693870 13 C px 203 -1.366211 7 C dzz 449 1.288869 16 F s 101 -1.271507 4 C s 43 1.237180 2 C s Vector 446 Occ=0.000000D+00 E= 9.868060D+00 MO Center= 4.1D-01, -3.9D-01, 5.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.133746 7 C s 213 -1.701504 8 F s 445 1.682501 16 F s 184 -1.647250 7 C s 271 1.547763 10 C s 242 -1.244152 9 F s 300 1.226445 11 F s 362 -1.087756 13 C s 39 0.998391 2 C s 186 -0.998321 7 C py Vector 447 Occ=0.000000D+00 E= 9.877679D+00 MO Center= 7.3D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.469913 10 C s 97 2.276502 4 C s 275 2.211572 10 C s 300 -1.929349 11 F s 387 -1.797737 14 F s 329 -1.491567 12 F s 155 1.335045 6 F s 285 1.339081 10 C dxx 272 1.290106 10 C px 358 1.286020 13 C s Vector 448 Occ=0.000000D+00 E= 2.298568D+01 MO Center= -8.0D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.443098 10 C s 64 5.377582 3 F s 101 -4.745990 4 C s 6 -4.194267 1 F s 188 4.106834 7 C s 68 3.734993 3 F s 10 -3.015686 1 F s 383 2.913566 14 F s 362 2.664045 13 C s 43 2.411568 2 C s Vector 449 Occ=0.000000D+00 E= 2.302446D+01 MO Center= 1.2D+00, 4.7D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.842668 15 F s 416 5.093576 15 F s 441 -3.749823 16 F s 424 -2.765102 15 F dxx 427 -2.751501 15 F dyy 429 -2.762225 15 F dzz 275 -2.726340 10 C s 445 -2.739415 16 F s 433 -2.340987 15 F dyy 296 2.326902 11 F s Vector 450 Occ=0.000000D+00 E= 2.305827D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.556556 14 F s 101 -5.031809 4 C s 387 4.181389 14 F s 441 -3.402811 16 F s 64 -2.653293 3 F s 6 2.621108 1 F s 445 -2.476155 16 F s 412 -2.332855 15 F s 395 -2.246996 14 F dxx 398 -2.251717 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317027D+01 MO Center= -2.1D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.456375 6 F s 296 4.275886 11 F s 155 4.244773 6 F s 188 -3.482171 7 C s 300 3.314704 11 F s 64 -2.913903 3 F s 101 2.870703 4 C s 122 -2.345163 5 F s 163 -2.215217 6 F dxx 168 -2.219906 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324155D+01 MO Center= 8.2D-02, -3.2D-02, -9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.895218 9 F s 242 4.371934 9 F s 209 -3.841613 8 F s 213 -3.471863 8 F s 6 3.437984 1 F s 43 2.767441 2 C s 10 2.526280 1 F s 64 2.378341 3 F s 250 -2.025298 9 F dxx 253 -2.023696 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327209D+01 MO Center= 3.2D-01, 2.6D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.568789 11 F s 300 4.015436 11 F s 64 3.322855 3 F s 325 -3.138665 12 F s 329 -2.770400 12 F s 68 2.657255 3 F s 43 2.640735 2 C s 122 2.617771 5 F s 151 -2.574775 6 F s 126 2.486299 5 F s Vector 454 Occ=0.000000D+00 E= 2.330295D+01 MO Center= -2.2D-01, -1.1D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.966344 1 F s 275 -3.491270 10 C s 383 3.500196 14 F s 209 3.421912 8 F s 10 3.377085 1 F s 441 3.168420 16 F s 213 3.088934 8 F s 387 2.859335 14 F s 362 2.654153 13 C s 445 2.559775 16 F s Vector 455 Occ=0.000000D+00 E= 2.337473D+01 MO Center= 8.3D-03, -8.4D-02, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.824719 16 F s 445 4.020576 16 F s 238 3.405077 9 F s 383 3.188364 14 F s 242 3.150322 9 F s 6 -2.990609 1 F s 387 2.681372 14 F s 362 2.656914 13 C s 10 -2.378042 1 F s 209 -2.281136 8 F s Vector 456 Occ=0.000000D+00 E= 2.348542D+01 MO Center= -2.4D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.572464 7 C s 101 -10.562232 4 C s 275 -7.685256 10 C s 209 4.159185 8 F s 122 -3.995164 5 F s 238 3.735282 9 F s 126 -3.491424 5 F s 213 3.462193 8 F s 242 3.041343 9 F s 325 -2.813963 12 F s Vector 457 Occ=0.000000D+00 E= 2.351805D+01 MO Center= -3.3D-01, -2.0D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.826101 4 C s 275 -10.816095 10 C s 43 -6.640073 2 C s 122 5.055697 5 F s 126 4.788404 5 F s 362 3.937912 13 C s 325 -3.776533 12 F s 188 3.616302 7 C s 329 -3.515135 12 F s 151 3.118966 6 F s Vector 458 Occ=0.000000D+00 E= 2.355343D+01 MO Center= 6.7D-01, 1.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.175014 10 C s 188 7.121657 7 C s 362 -6.449946 13 C s 325 4.925241 12 F s 329 4.737722 12 F s 184 -3.924227 7 C s 209 3.703360 8 F s 213 3.708353 8 F s 242 3.274482 9 F s 238 3.248322 9 F s Vector 459 Occ=0.000000D+00 E= 3.558696D+01 MO Center= -8.0D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.691635 2 C s 97 6.772887 4 C s 184 6.154611 7 C s 271 3.401977 10 C s 35 3.324385 2 C s 358 3.327979 13 C s 31 -3.007656 2 C s 93 2.287112 4 C s 56 -2.267051 2 C dyy 53 -2.239460 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579053D+01 MO Center= 9.7D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.022400 10 C s 39 -7.877144 2 C s 358 6.282609 13 C s 184 3.740441 7 C s 263 -2.836123 10 C s 97 -2.649659 4 C s 267 2.644362 10 C s 290 -2.572790 10 C dzz 31 2.540698 2 C s 354 2.490206 13 C s Vector 461 Occ=0.000000D+00 E= 3.601068D+01 MO Center= -2.7D-01, -7.2D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.222735 13 C s 97 -8.838066 4 C s 39 8.260917 2 C s 184 -3.819460 7 C s 350 -3.049328 13 C s 375 -2.875026 13 C dyy 377 -2.875759 13 C dzz 372 -2.844825 13 C dxx 89 2.532549 4 C s 111 2.445599 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635801D+01 MO Center= -3.2D-01, -1.9D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.693569 4 C s 358 8.227670 13 C s 184 -6.872184 7 C s 39 -5.425727 2 C s 271 -5.182280 10 C s 89 -3.156938 4 C s 116 -3.012690 4 C dzz 114 -2.945151 4 C dyy 111 -2.906917 4 C dxx 93 2.417747 4 C s Vector 463 Occ=0.000000D+00 E= 3.638695D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.284791 7 C s 271 -12.000902 10 C s 358 4.790340 13 C s 39 -3.333107 2 C s 176 -3.228914 7 C s 201 -3.137098 7 C dyy 97 -3.108993 4 C s 198 -3.109040 7 C dxx 203 -3.067066 7 C dzz 263 3.074395 10 C s Vector 464 Occ=0.000000D+00 E= 8.517376D+01 MO Center= -7.9D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928308 10 C s 101 4.136799 4 C s 64 -3.502526 3 F s 188 -3.474529 7 C s 68 -3.400037 3 F s 60 2.843546 3 F s 6 2.691418 1 F s 10 2.678957 1 F s 362 -2.551427 13 C s 2 -2.200816 1 F s Vector 465 Occ=0.000000D+00 E= 8.529578D+01 MO Center= 1.0D+00, 7.5D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.084454 15 F s 412 3.898018 15 F s 275 -3.305741 10 C s 408 -3.188577 15 F s 445 -2.644082 16 F s 441 -2.565894 16 F s 188 2.114393 7 C s 437 2.104628 16 F s 407 2.086957 15 F s 300 1.717699 11 F s Vector 466 Occ=0.000000D+00 E= 8.542241D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.180937 4 C s 387 -3.775791 14 F s 383 -3.570871 14 F s 379 2.925482 14 F s 43 -2.187640 2 C s 445 2.063540 16 F s 441 2.030636 16 F s 416 1.998304 15 F s 378 -1.912101 14 F s 412 1.899424 15 F s Vector 467 Occ=0.000000D+00 E= 8.579507D+01 MO Center= -2.4D-01, -2.6D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.758829 6 F s 151 3.415968 6 F s 300 2.892481 11 F s 147 -2.796282 6 F s 296 2.639643 11 F s 188 -2.541321 7 C s 292 -2.159554 11 F s 101 1.962983 4 C s 126 -1.819993 5 F s 146 1.820151 6 F s Vector 468 Occ=0.000000D+00 E= 8.610834D+01 MO Center= -2.1D-01, 3.7D-01, -7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.450499 9 F s 43 3.367952 2 C s 10 2.734755 1 F s 238 2.690041 9 F s 6 2.573809 1 F s 68 2.437995 3 F s 213 -2.389843 8 F s 234 -2.257230 9 F s 64 2.149577 3 F s 2 -2.073921 1 F s Vector 469 Occ=0.000000D+00 E= 8.620759D+01 MO Center= 4.7D-01, 3.7D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.600219 11 F s 296 2.863753 11 F s 329 -2.555330 12 F s 292 -2.385554 11 F s 43 2.370210 2 C s 155 -2.169932 6 F s 126 2.135295 5 F s 325 -2.014817 12 F s 68 1.953394 3 F s 213 1.925171 8 F s Vector 470 Occ=0.000000D+00 E= 8.636034D+01 MO Center= -1.5D-01, -1.9D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.901131 10 C s 213 -3.207698 8 F s 10 -3.129057 1 F s 362 -2.608807 13 C s 6 -2.594597 1 F s 209 -2.480667 8 F s 387 -2.191522 14 F s 2 2.141492 1 F s 205 2.074538 8 F s 188 -2.035790 7 C s Vector 471 Occ=0.000000D+00 E= 8.654646D+01 MO Center= 1.9D-01, -2.2D-01, 8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.965446 16 F s 441 3.375688 16 F s 242 3.144923 9 F s 362 2.932372 13 C s 437 -2.755034 16 F s 387 2.480688 14 F s 238 2.429335 9 F s 188 2.387359 7 C s 383 2.126586 14 F s 234 -2.026640 9 F s Vector 472 Occ=0.000000D+00 E= 8.691985D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.166745 7 C s 101 -10.222979 4 C s 275 -7.575626 10 C s 126 -3.152562 5 F s 213 3.034834 8 F s 209 2.637084 8 F s 122 -2.556082 5 F s 242 2.557396 9 F s 238 2.295678 9 F s 329 -2.168602 12 F s Vector 473 Occ=0.000000D+00 E= 8.706675D+01 MO Center= -2.3D-01, -1.2D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.030175 10 C s 101 10.769632 4 C s 43 -6.167481 2 C s 126 4.266721 5 F s 362 4.118781 13 C s 329 -3.503860 12 F s 122 3.172239 5 F s 188 2.820351 7 C s 325 -2.660290 12 F s 118 -2.644267 5 F s Vector 474 Occ=0.000000D+00 E= 8.722477D+01 MO Center= 5.8D-01, 1.5D-02, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.663930 7 C s 275 5.877661 10 C s 362 -5.836733 13 C s 329 4.137309 12 F s 184 -3.869451 7 C s 213 3.547489 8 F s 242 3.245194 9 F s 325 2.968153 12 F s 43 -2.688068 2 C s 333 -2.553264 12 F s center of mass -------------- x = 0.03724827 y = -0.00430019 z = 0.03323259 moments of inertia (a.u.) ------------------ 3448.733414438597 320.946357500490 -781.075432586284 320.946357500490 3949.475590507722 224.549393106498 -781.075432586284 224.549393106498 2949.028267346383 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680634 -1.144140 -1.144140 1.607646 1 0 1 0 0.112205 -0.278295 -0.278295 0.668795 1 0 0 1 -0.077890 -1.346553 -1.346553 2.615215 2 2 0 0 -60.283613 -449.621662 -449.621662 838.959710 2 1 1 0 -1.540715 79.410512 79.410512 -160.361739 2 1 0 1 1.956538 -189.981327 -189.981327 381.919192 2 0 2 0 -65.687274 -325.055309 -325.055309 584.423344 2 0 1 1 -0.627796 54.939064 54.939064 -110.505924 2 0 0 2 -65.184819 -564.657769 -564.657769 1064.130719 Line search: step= 1.00 grad=-1.1D-06 hess= 3.7D-07 energy= -1289.819266 mode=accept new step= 1.00 predicted energy= -1289.819266 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 18 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58659434 1.81793311 0.14685713 2 C 6.0000 -1.72875233 1.19101586 -1.04215473 3 F 9.0000 -1.07409840 1.89675534 -1.99096821 4 C 6.0000 -1.17899936 -0.24950173 -0.96904252 5 F 9.0000 -1.81969780 -0.88423880 0.03987353 6 F 9.0000 -1.53673740 -0.84702800 -2.13333845 7 C 6.0000 0.35581426 -0.50153400 -0.82159364 8 F 9.0000 0.52195864 -1.84186488 -0.81693968 9 F 9.0000 0.95801510 -0.00050687 -1.92022492 10 C 6.0000 1.14833424 0.07586467 0.39919085 11 F 9.0000 2.42467982 -0.33110701 0.23116898 12 F 9.0000 1.11457974 1.42103334 0.34222297 13 C 6.0000 0.72742603 -0.35584225 1.83610221 14 F 9.0000 0.67494807 -1.68482274 1.93746856 15 F 9.0000 1.63772044 0.10555890 2.69710388 16 F 9.0000 -0.45964579 0.15453572 2.16281162 17 H 1.0000 -2.78835999 1.13766304 -1.29541966 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.0814665271 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6076460521 0.6687952537 2.6152146175 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 389.3 Time prior to 1st pass: 389.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192663881 -2.78D+03 6.89D-07 6.19D-08 391.2 d= 0,ls=0.0,diis 2 -1289.8192663801 8.08D-09 4.32D-07 1.78D-07 393.0 Total DFT energy = -1289.819266380065 One electron energy = -4755.470700267274 Coulomb energy = 2119.237504861085 Exchange-Corr. energy = -142.667537501009 Nuclear repulsion energy = 1489.081466527133 Numeric. integr. density = 130.000005238592 Total iterative time = 3.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475966D+01 MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027507 14 F s Vector 2 Occ=2.000000D+00 E=-2.475962D+01 MO Center= -4.6D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475754D+01 MO Center= 1.6D+00, 1.1D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466894 15 F s 416 0.026397 15 F s 275 -0.026224 10 C s Vector 4 Occ=2.000000D+00 E=-2.475708D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548757 12 F s 321 0.466690 12 F s 275 0.056498 10 C s 329 0.031938 12 F s 362 -0.028456 13 C s Vector 5 Occ=2.000000D+00 E=-2.475602D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057866 4 C s 126 0.031653 5 F s 43 -0.028855 2 C s Vector 6 Occ=2.000000D+00 E=-2.475422D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042227 10 C s 300 0.029771 11 F s Vector 7 Occ=2.000000D+00 E=-2.475318D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052574 7 C s 213 0.031725 8 F s Vector 8 Occ=2.000000D+00 E=-2.475278D+01 MO Center= 9.6D-01, -5.4D-04, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466715 9 F s 188 0.051911 7 C s 242 0.031605 9 F s Vector 9 Occ=2.000000D+00 E=-2.475269D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045510 4 C s 155 0.029542 6 F s Vector 10 Occ=2.000000D+00 E=-2.474127D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027105 1 F s Vector 11 Occ=2.000000D+00 E=-2.474097D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466888 3 F s 68 0.026152 3 F s Vector 12 Occ=2.000000D+00 E=-1.047922D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565581 13 C s 350 0.453210 13 C s 358 0.100002 13 C s 377 -0.026047 13 C dzz 375 -0.025310 13 C dyy 372 -0.025060 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042381D+01 MO Center= 1.1D+00, 5.7D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556307 10 C s 263 0.445684 10 C s 175 0.101416 7 C s 271 0.100697 10 C s 176 0.081338 7 C s 290 -0.027108 10 C dzz 285 -0.025695 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042332D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556284 7 C s 176 0.445609 7 C s 262 -0.101483 10 C s 184 0.100179 7 C s 263 -0.081198 10 C s 198 -0.026451 7 C dxx 203 -0.025894 7 C dzz 201 -0.025335 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041640D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565428 4 C s 89 0.452982 4 C s 97 0.105797 4 C s 111 -0.027047 4 C dxx 114 -0.026852 4 C dyy 116 -0.026236 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039493D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453140 2 C s 39 0.091767 2 C s Vector 17 Occ=2.000000D+00 E=-1.368310D+00 MO Center= 7.1D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280156 16 F s 383 0.276046 14 F s 412 0.274561 15 F s 445 0.216702 16 F s 387 0.214105 14 F s 354 0.210394 13 C s 416 0.207319 15 F s 325 0.098270 12 F s 296 0.097751 11 F s 437 -0.094535 16 F s Vector 18 Occ=2.000000D+00 E=-1.341389D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242022 9 F s 209 0.239596 8 F s 242 0.200459 9 F s 213 0.199388 8 F s 151 0.195349 6 F s 122 0.188513 5 F s 155 0.161575 6 F s 126 0.156180 5 F s 180 0.151288 7 C s 296 0.150256 11 F s Vector 19 Occ=2.000000D+00 E=-1.326571D+00 MO Center= 7.0D-02, 4.2D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263645 12 F s 296 -0.255896 11 F s 122 0.249204 5 F s 151 0.226450 6 F s 329 -0.206159 12 F s 300 -0.201244 11 F s 126 0.196954 5 F s 155 0.181087 6 F s 101 0.142800 4 C s 267 -0.128042 10 C s Vector 20 Occ=2.000000D+00 E=-1.312571D+00 MO Center= 1.4D-01, 1.7D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.264208 8 F s 238 0.237277 9 F s 325 -0.216833 12 F s 6 -0.203361 1 F s 213 0.195676 8 F s 64 -0.185212 3 F s 242 0.181572 9 F s 329 -0.158758 12 F s 10 -0.154532 1 F s 296 -0.149299 11 F s Vector 21 Occ=2.000000D+00 E=-1.304656D+00 MO Center= -1.1D+00, 8.9D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.307336 3 F s 6 0.300884 1 F s 68 0.227147 3 F s 10 0.223062 1 F s 122 -0.209589 5 F s 151 -0.171332 6 F s 126 -0.153326 5 F s 238 0.137332 9 F s 35 0.124232 2 C s 155 -0.122134 6 F s Vector 22 Occ=2.000000D+00 E=-1.278917D+00 MO Center= 4.2D-01, -4.1D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394554 16 F s 383 -0.339948 14 F s 445 0.276615 16 F s 387 -0.233725 14 F s 296 -0.177561 11 F s 325 0.151807 12 F s 437 -0.130559 16 F s 300 -0.124934 11 F s 379 0.112267 14 F s 329 0.105392 12 F s Vector 23 Occ=2.000000D+00 E=-1.274136D+00 MO Center= 1.1D+00, -3.1D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471624 15 F s 416 0.329566 15 F s 383 -0.278573 14 F s 387 -0.199593 14 F s 441 -0.167817 16 F s 408 -0.155658 15 F s 445 -0.118658 16 F s 275 -0.107580 10 C s 407 -0.101161 15 F s 379 0.092218 14 F s Vector 24 Occ=2.000000D+00 E=-1.268515D+00 MO Center= -1.6D-01, -6.0D-01, -7.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278205 6 F s 209 -0.259810 8 F s 238 0.234511 9 F s 122 -0.229259 5 F s 155 0.208429 6 F s 213 -0.193388 8 F s 242 0.177948 9 F s 126 -0.168636 5 F s 296 -0.156039 11 F s 325 0.139725 12 F s Vector 25 Occ=2.000000D+00 E=-1.264761D+00 MO Center= 5.2D-01, 2.2D-02, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.327213 11 F s 325 -0.286159 12 F s 300 0.234512 11 F s 151 0.223944 6 F s 329 -0.207440 12 F s 122 -0.199847 5 F s 441 0.184331 16 F s 155 0.152817 6 F s 126 -0.142687 5 F s 445 0.131496 16 F s Vector 26 Occ=2.000000D+00 E=-1.261123D+00 MO Center= 2.5D-01, -5.8D-01, -9.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.325297 9 F s 209 0.318388 8 F s 242 -0.237347 9 F s 213 0.233768 8 F s 122 -0.209452 5 F s 151 0.192246 6 F s 325 0.171667 12 F s 126 -0.155633 5 F s 296 -0.148798 11 F s 155 0.142186 6 F s Vector 27 Occ=2.000000D+00 E=-1.249147D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399607 3 F s 6 0.394450 1 F s 10 0.275310 1 F s 68 -0.276379 3 F s 151 0.134063 6 F s 60 0.131613 3 F s 2 -0.130085 1 F s 122 -0.128553 5 F s 155 0.098513 6 F s 126 -0.097229 5 F s Vector 28 Occ=2.000000D+00 E=-8.604284D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288414 7 C s 267 0.266557 10 C s 93 0.242686 4 C s 275 -0.196700 10 C s 101 -0.151691 4 C s 43 0.148695 2 C s 362 0.148726 13 C s 354 0.136544 13 C s 209 -0.121475 8 F s 35 0.120275 2 C s Vector 29 Occ=2.000000D+00 E=-8.216358D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275244 4 C s 267 -0.253576 10 C s 35 0.241007 2 C s 354 -0.218647 13 C s 101 -0.183101 4 C s 275 0.176155 10 C s 151 -0.119862 6 F s 296 0.108137 11 F s 122 -0.105298 5 F s 155 -0.102644 6 F s Vector 30 Occ=2.000000D+00 E=-7.756808D-01 MO Center= -1.6D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.321844 7 C s 180 0.294425 7 C s 35 -0.254088 2 C s 354 -0.248472 13 C s 362 0.201117 13 C s 238 -0.114804 9 F s 209 -0.113219 8 F s 270 -0.111726 10 C pz 213 -0.104504 8 F s 412 0.103843 15 F s Vector 31 Occ=2.000000D+00 E=-7.338001D-01 MO Center= 4.3D-02, -3.2D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462942 10 C s 101 -0.347861 4 C s 362 -0.315418 13 C s 354 0.241913 13 C s 43 0.219608 2 C s 267 -0.200826 10 C s 35 -0.199287 2 C s 93 0.182962 4 C s 181 -0.123809 7 C px 412 -0.099116 15 F s Vector 32 Occ=2.000000D+00 E=-6.961747D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451076 7 C s 101 0.415567 4 C s 275 0.344327 10 C s 93 -0.170425 4 C s 180 0.167852 7 C s 362 -0.153921 13 C s 43 -0.149942 2 C s 354 0.141542 13 C s 267 -0.137749 10 C s 35 0.127544 2 C s Vector 33 Occ=2.000000D+00 E=-6.635934D-01 MO Center= 1.0D-03, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.280741 4 C s 188 -0.254506 7 C s 275 0.201393 10 C s 43 -0.188132 2 C s 270 0.132288 10 C pz 357 -0.117471 13 C pz 94 0.111631 4 C px 35 0.109763 2 C s 125 0.108176 5 F pz 93 -0.107336 4 C s Vector 34 Occ=2.000000D+00 E=-6.539233D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203153 7 C s 362 -0.194202 13 C s 275 0.149699 10 C s 413 0.133742 15 F px 415 0.115881 15 F pz 268 -0.113169 10 C px 357 -0.111916 13 C pz 412 0.112313 15 F s 327 0.107783 12 F py 416 0.106564 15 F s Vector 35 Occ=2.000000D+00 E=-6.515309D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.331685 7 C s 275 -0.275388 10 C s 442 0.188241 16 F px 327 -0.141630 12 F py 446 0.141342 16 F px 385 -0.137674 14 F py 356 0.132786 13 C py 438 0.130955 16 F px 355 -0.124767 13 C px 445 -0.123498 16 F s Vector 36 Occ=2.000000D+00 E=-6.407250D-01 MO Center= -3.0D-01, -4.3D-01, -2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401855 4 C s 43 -0.282220 2 C s 211 -0.162567 8 F py 125 0.132564 5 F pz 215 -0.128837 8 F py 97 0.126587 4 C s 385 0.125965 14 F py 442 -0.120580 16 F px 182 0.115489 7 C py 207 -0.112926 8 F py Vector 37 Occ=2.000000D+00 E=-6.340647D-01 MO Center= -1.4D-01, 1.6D-01, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339542 7 C s 275 -0.328057 10 C s 9 -0.129629 1 F pz 37 0.130114 2 C py 184 0.129850 7 C s 95 -0.118349 4 C py 39 -0.115359 2 C s 385 0.115125 14 F py 13 -0.105066 1 F pz 356 -0.097817 13 C py Vector 38 Occ=2.000000D+00 E=-6.309268D-01 MO Center= -3.9D-01, -2.0D-01, 7.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178147 4 C s 96 -0.153321 4 C pz 154 0.118111 6 F pz 153 0.115072 6 F py 413 0.114865 15 F px 123 -0.108772 5 F px 355 -0.105152 13 C px 415 0.103139 15 F pz 92 -0.101685 4 C pz 416 0.101258 15 F s Vector 39 Occ=2.000000D+00 E=-6.131579D-01 MO Center= -2.7D-01, 3.4D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221865 10 C s 67 0.126334 3 F pz 124 -0.109948 5 F py 183 0.110326 7 C pz 327 0.110034 12 F py 154 0.107150 6 F pz 38 -0.103956 2 C pz 362 -0.103064 13 C s 68 -0.100952 3 F s 66 -0.097945 3 F py Vector 40 Occ=2.000000D+00 E=-6.088280D-01 MO Center= 6.8D-01, 2.6D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.226096 11 F px 301 0.166348 11 F px 293 0.155914 11 F px 268 -0.155010 10 C px 327 -0.136190 12 F py 101 -0.131580 4 C s 300 0.125408 11 F s 275 0.114742 10 C s 43 0.109315 2 C s 264 -0.102669 10 C px Vector 41 Occ=2.000000D+00 E=-6.013619D-01 MO Center= -7.0D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231115 4 C s 211 0.184194 8 F py 241 -0.184199 9 F pz 188 -0.145907 7 C s 9 0.137077 1 F pz 245 -0.135084 9 F pz 275 -0.134317 10 C s 182 -0.131316 7 C py 215 0.131682 8 F py 207 0.126827 8 F py Vector 42 Occ=2.000000D+00 E=-5.893529D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193173 2 C px 67 0.169417 3 F pz 7 0.153144 1 F px 43 -0.149590 2 C s 71 0.134799 3 F pz 32 0.130581 2 C px 11 0.129551 1 F px 39 -0.128457 2 C s 211 0.124328 8 F py 188 -0.119444 7 C s Vector 43 Occ=2.000000D+00 E=-5.871767D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198786 7 C s 9 -0.176801 1 F pz 38 0.164417 2 C pz 65 0.142055 3 F px 154 0.142044 6 F pz 275 -0.141051 10 C s 8 -0.131960 1 F py 13 -0.132439 1 F pz 96 -0.127535 4 C pz 5 -0.121592 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288483D-01 MO Center= 1.2D+00, -9.3D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340482 10 C s 188 -0.258345 7 C s 101 0.202155 4 C s 326 0.194874 12 F px 362 -0.180466 13 C s 330 0.171413 12 F px 415 -0.162306 15 F pz 298 0.160348 11 F py 302 0.138057 11 F py 322 0.136684 12 F px Vector 45 Occ=2.000000D+00 E=-5.221216D-01 MO Center= 1.1D-02, -4.0D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.201622 4 C s 444 0.171248 16 F pz 299 0.161300 11 F pz 152 -0.154468 6 F px 448 0.154714 16 F pz 43 -0.152567 2 C s 239 -0.142628 9 F px 123 -0.140161 5 F px 303 0.140351 11 F pz 156 -0.129303 6 F px Vector 46 Occ=2.000000D+00 E=-5.152728D-01 MO Center= 8.7D-02, -3.8D-01, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.498579 7 C s 101 -0.326741 4 C s 275 -0.219753 10 C s 384 -0.195080 14 F px 444 0.166408 16 F pz 388 -0.163712 14 F px 328 0.146414 12 F pz 278 0.141481 10 C pz 448 0.140210 16 F pz 380 -0.135896 14 F px Vector 47 Occ=2.000000D+00 E=-5.148508D-01 MO Center= 7.1D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221170 14 F pz 275 -0.195305 10 C s 443 -0.185992 16 F py 414 -0.184941 15 F py 390 0.183840 14 F pz 418 -0.156262 15 F py 447 -0.155120 16 F py 382 0.154007 14 F pz 444 -0.136535 16 F pz 188 0.133600 7 C s Vector 48 Occ=2.000000D+00 E=-5.066460D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191939 14 F px 153 0.170131 6 F py 388 0.164599 14 F px 157 0.147391 6 F py 8 0.138208 1 F py 380 0.134114 14 F px 12 0.121843 1 F py 149 0.118388 6 F py 124 0.113278 5 F py 212 0.110649 8 F pz Vector 49 Occ=2.000000D+00 E=-5.015073D-01 MO Center= -4.1D-02, 3.0D-01, 1.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412557 4 C s 188 -0.401933 7 C s 328 0.237913 12 F pz 189 0.210486 7 C px 332 0.210484 12 F pz 102 0.179285 4 C px 324 0.166456 12 F pz 124 -0.157473 5 F py 123 0.134817 5 F px 8 -0.133596 1 F py Vector 50 Occ=2.000000D+00 E=-4.928394D-01 MO Center= 1.1D-01, 7.4D-02, 7.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.261329 7 C s 101 -0.191919 4 C s 66 -0.160816 3 F py 210 0.155171 8 F px 328 -0.144394 12 F pz 70 -0.141211 3 F py 214 0.130705 8 F px 332 -0.127620 12 F pz 443 -0.113167 16 F py 62 -0.112233 3 F py Vector 51 Occ=2.000000D+00 E=-4.875900D-01 MO Center= -8.5D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.492270 10 C s 188 -0.403231 7 C s 101 0.329338 4 C s 362 -0.253468 13 C s 123 -0.198812 5 F px 152 0.194165 6 F px 153 -0.178753 6 F py 127 -0.175704 5 F px 156 0.163871 6 F px 157 -0.155608 6 F py Vector 52 Occ=2.000000D+00 E=-4.845215D-01 MO Center= 6.1D-01, -1.0D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.559701 4 C s 43 -0.309089 2 C s 299 -0.227731 11 F pz 239 -0.217330 9 F px 275 -0.201447 10 C s 303 -0.199373 11 F pz 243 -0.189187 9 F px 295 -0.159079 11 F pz 235 -0.152037 9 F px 444 -0.145024 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802966D-01 MO Center= 1.8D-01, -4.5D-02, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375376 10 C s 188 -0.300113 7 C s 386 -0.161188 14 F pz 413 -0.157988 15 F px 390 -0.148881 14 F pz 212 0.141637 8 F pz 414 -0.141602 15 F py 43 -0.130900 2 C s 216 0.130390 8 F pz 65 -0.128328 3 F px Vector 54 Occ=2.000000D+00 E=-4.740997D-01 MO Center= 4.3D-01, -3.1D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.239423 10 C s 210 0.211125 8 F px 214 0.180476 8 F px 188 -0.173918 7 C s 443 0.151265 16 F py 362 -0.148692 13 C s 206 0.147289 8 F px 447 0.131365 16 F py 239 -0.127539 9 F px 386 0.127391 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714944D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188850 1 F px 275 0.184126 10 C s 11 0.164379 1 F px 413 0.163588 15 F px 65 -0.150953 3 F px 417 0.139010 15 F px 69 -0.134445 3 F px 3 0.131859 1 F px 299 -0.123589 11 F pz 444 0.121339 16 F pz Vector 56 Occ=2.000000D+00 E=-4.656906D-01 MO Center= -4.5D-02, -3.0D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364936 7 C s 152 -0.155395 6 F px 210 0.148070 8 F px 156 -0.137125 6 F px 153 -0.135231 6 F py 241 -0.133853 9 F pz 101 -0.127212 4 C s 214 0.127750 8 F px 326 0.125847 12 F px 157 -0.121303 6 F py Vector 57 Occ=2.000000D+00 E=-4.638887D-01 MO Center= 5.2D-01, -2.0D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228270 11 F py 302 0.203060 11 F py 275 -0.192266 10 C s 188 0.179800 7 C s 414 -0.166166 15 F py 294 0.159290 11 F py 152 0.149218 6 F px 418 -0.146539 15 F py 156 0.134678 6 F px 125 -0.133143 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578551D-01 MO Center= 5.7D-01, -2.7D-01, -5.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.194166 9 F py 101 0.190351 4 C s 326 0.189280 12 F px 244 -0.172019 9 F py 330 0.172271 12 F px 298 -0.154194 11 F py 210 -0.136282 8 F px 236 -0.135509 9 F py 302 -0.135768 11 F py 322 0.132633 12 F px Vector 59 Occ=2.000000D+00 E=-4.575712D-01 MO Center= 1.1D-01, 1.4D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.481477 10 C s 212 -0.198607 8 F pz 188 -0.194963 7 C s 362 -0.187126 13 C s 240 0.176886 9 F py 216 -0.175555 8 F pz 326 0.169749 12 F px 244 0.155899 9 F py 330 0.150420 12 F px 101 0.149373 4 C s Vector 60 Occ=2.000000D+00 E=-4.530597D-01 MO Center= 2.7D-01, -3.2D-02, 6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.237208 7 C s 101 0.224160 4 C s 384 0.187128 14 F px 414 0.170758 15 F py 388 0.167278 14 F px 443 -0.156401 16 F py 418 0.152247 15 F py 447 -0.143454 16 F py 66 -0.137780 3 F py 380 0.130340 14 F px Vector 61 Occ=2.000000D+00 E=-4.502467D-01 MO Center= -4.5D-01, 1.6D-01, 9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.258827 4 C s 188 -0.197149 7 C s 275 0.166754 10 C s 362 -0.157119 13 C s 414 0.140433 15 F py 444 -0.135251 16 F pz 418 0.126487 15 F py 212 0.124621 8 F pz 65 0.123776 3 F px 448 -0.121832 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468292D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.222333 3 F pz 8 0.203956 1 F py 71 -0.195369 3 F pz 9 -0.184648 1 F pz 12 0.182640 1 F py 13 -0.160328 1 F pz 63 -0.154042 3 F pz 4 0.142973 1 F py 66 -0.142104 3 F py 153 -0.132638 6 F py Vector 63 Occ=2.000000D+00 E=-4.302949D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196475 10 C s 7 0.157681 1 F px 239 -0.144224 9 F px 101 -0.143185 4 C s 11 0.138075 1 F px 123 0.138226 5 F px 243 -0.134667 9 F px 444 0.130283 16 F pz 127 0.121802 5 F px 65 0.115963 3 F px Vector 64 Occ=2.000000D+00 E=-3.980216D-01 MO Center= 2.8D-01, 2.3D-01, 3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172470 10 C pz 328 -0.160140 12 F pz 299 -0.152665 11 F pz 332 -0.152222 12 F pz 303 -0.149825 11 F pz 188 -0.128192 7 C s 362 0.124762 13 C s 357 -0.119145 13 C pz 266 0.117505 10 C pz 65 -0.115145 3 F px Vector 65 Occ=2.000000D+00 E=-3.769729D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191562 4 C s 43 -0.164143 2 C s 181 -0.150713 7 C px 94 0.142853 4 C px 95 -0.139583 4 C py 65 0.120622 3 F px 99 -0.120107 4 C py 7 0.118455 1 F px 239 0.115839 9 F px 466 0.114861 17 H s Vector 66 Occ=0.000000D+00 E=-1.580350D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.479761 4 C s 43 -2.589471 2 C s 468 1.909824 17 H s 188 -1.798417 7 C s 275 -1.442191 10 C s 362 0.886466 13 C s 189 0.776446 7 C px 102 0.758828 4 C px 45 0.582158 2 C py 44 0.533672 2 C px Vector 67 Occ=0.000000D+00 E=-1.262489D-02 MO Center= -1.9D-01, -1.5D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.274944 2 C s 362 1.844786 13 C s 101 -1.507806 4 C s 188 -1.333606 7 C s 275 -0.991792 10 C s 103 -0.682904 4 C py 278 -0.600857 10 C pz 45 -0.541000 2 C py 184 0.505882 7 C s 365 -0.470886 13 C pz Vector 68 Occ=0.000000D+00 E=-4.469213D-03 MO Center= -2.5D+00, -1.6D-02, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.937233 17 H s 43 -2.450069 2 C s 188 -1.515145 7 C s 101 1.221586 4 C s 44 1.176062 2 C px 362 0.819732 13 C s 275 -0.578158 10 C s 39 -0.550053 2 C s 190 -0.550428 7 C py 467 0.522849 17 H s Vector 69 Occ=0.000000D+00 E= 1.177515D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.383545 10 C s 362 -3.103928 13 C s 43 -2.417554 2 C s 188 -1.503345 7 C s 358 -1.493595 13 C s 276 -1.390207 10 C px 277 -0.860647 10 C py 420 0.775526 15 F s 189 -0.723457 7 C px 468 0.618798 17 H s Vector 70 Occ=0.000000D+00 E= 3.083773D-02 MO Center= -5.5D-01, -8.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.878145 4 C s 43 -4.440232 2 C s 103 1.836930 4 C py 102 1.370084 4 C px 45 1.326594 2 C py 44 -1.263809 2 C px 362 -1.183703 13 C s 191 1.097785 7 C pz 184 -0.675594 7 C s 97 -0.607300 4 C s Vector 71 Occ=0.000000D+00 E= 3.670166D-02 MO Center= -9.3D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.673552 4 C s 188 -4.994059 7 C s 43 -2.048691 2 C s 362 1.841644 13 C s 45 1.514120 2 C py 190 -1.271255 7 C py 103 1.228425 4 C py 39 1.158280 2 C s 358 1.045638 13 C s 72 -0.988031 3 F s Vector 72 Occ=0.000000D+00 E= 4.079839D-02 MO Center= 6.5D-01, -8.9D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.415049 13 C s 275 6.986885 10 C s 188 5.005437 7 C s 101 -3.928435 4 C s 365 3.135252 13 C pz 278 2.670408 10 C pz 358 1.636264 13 C s 190 1.592063 7 C py 277 -1.321321 10 C py 276 -1.290897 10 C px Vector 73 Occ=0.000000D+00 E= 5.052467D-02 MO Center= 1.2D-01, -1.8D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.759285 10 C s 188 -9.199306 7 C s 43 8.453761 2 C s 101 -4.567972 4 C s 103 -3.379207 4 C py 362 -3.351048 13 C s 191 -2.920327 7 C pz 276 -2.255546 10 C px 45 -1.965887 2 C py 364 -1.507242 13 C py Vector 74 Occ=0.000000D+00 E= 5.197820D-02 MO Center= 4.6D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.508116 10 C s 101 6.438233 4 C s 43 -5.584966 2 C s 362 3.527560 13 C s 103 2.038798 4 C py 277 1.608804 10 C py 276 1.597857 10 C px 363 1.481470 13 C px 468 1.433435 17 H s 191 1.233826 7 C pz Vector 75 Occ=0.000000D+00 E= 6.580220D-02 MO Center= 2.2D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.048115 10 C s 362 -3.858256 13 C s 101 -2.295529 4 C s 276 -2.100369 10 C px 188 1.860907 7 C s 189 -1.735715 7 C px 102 -1.716324 4 C px 45 1.162693 2 C py 271 -1.021504 10 C s 365 0.999171 13 C pz Vector 76 Occ=0.000000D+00 E= 6.881207D-02 MO Center= 8.5D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.748988 7 C s 101 -17.619636 4 C s 275 -13.954364 10 C s 43 7.398452 2 C s 102 -4.065930 4 C px 362 3.836435 13 C s 276 3.647338 10 C px 190 3.387685 7 C py 103 -3.012654 4 C py 191 2.849595 7 C pz Vector 77 Occ=0.000000D+00 E= 7.286432D-02 MO Center= -4.7D-01, -4.2D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.929870 4 C s 188 -8.376282 7 C s 275 7.515300 10 C s 43 -4.824244 2 C s 362 -4.732850 13 C s 104 3.005028 4 C pz 191 -2.686568 7 C pz 103 2.093761 4 C py 102 1.765608 4 C px 365 1.665740 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612015D-02 MO Center= -4.0D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.740529 4 C s 43 -14.231476 2 C s 188 -8.386522 7 C s 103 4.048707 4 C py 45 3.254470 2 C py 275 2.948211 10 C s 468 2.949023 17 H s 190 -1.983198 7 C py 364 -1.689251 13 C py 276 -1.623905 10 C px Vector 79 Occ=0.000000D+00 E= 8.995906D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.945884 2 C s 275 -1.838291 10 C s 104 1.779526 4 C pz 276 1.744472 10 C px 363 -1.599938 13 C px 190 -1.438610 7 C py 102 1.381253 4 C px 364 1.290428 13 C py 46 -1.206104 2 C pz 191 1.082650 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610273D-02 MO Center= 1.2D-01, -6.0D-02, 8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.937627 2 C s 188 -4.253303 7 C s 362 3.060402 13 C s 277 -2.900664 10 C py 468 -2.850315 17 H s 275 2.434954 10 C s 101 -2.168639 4 C s 365 -1.914445 13 C pz 184 -1.887223 7 C s 45 -1.681984 2 C py Vector 81 Occ=0.000000D+00 E= 9.888708D-02 MO Center= -3.5D-01, 1.0D-01, 9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.012990 2 C s 275 -4.821266 10 C s 362 3.611705 13 C s 277 3.308398 10 C py 101 -3.248185 4 C s 191 2.808267 7 C pz 45 -2.574289 2 C py 102 2.513516 4 C px 104 -2.081912 4 C pz 189 2.019328 7 C px Vector 82 Occ=0.000000D+00 E= 1.032762D-01 MO Center= -6.6D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.516400 4 C s 275 -9.042393 10 C s 44 -4.768435 2 C px 102 4.535597 4 C px 468 -4.131272 17 H s 276 2.645486 10 C px 188 2.572287 7 C s 277 2.580914 10 C py 278 2.080799 10 C pz 190 1.391799 7 C py Vector 83 Occ=0.000000D+00 E= 1.060467D-01 MO Center= -9.4D-01, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.822029 4 C s 188 -11.603468 7 C s 43 -10.179364 2 C s 275 -4.903662 10 C s 102 4.672029 4 C px 468 4.167347 17 H s 189 3.746037 7 C px 276 2.645764 10 C px 278 2.349046 10 C pz 362 2.208909 13 C s Vector 84 Occ=0.000000D+00 E= 1.102421D-01 MO Center= -6.5D-01, 1.7D-01, 9.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.273751 10 C s 362 -12.103768 13 C s 188 -6.551677 7 C s 468 -4.761688 17 H s 365 3.922509 13 C pz 104 -2.890403 4 C pz 101 2.753185 4 C s 44 -2.401364 2 C px 102 -2.381250 4 C px 271 2.065198 10 C s Vector 85 Occ=0.000000D+00 E= 1.160989D-01 MO Center= -8.2D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.531819 10 C s 188 -3.750044 7 C s 362 -2.799464 13 C s 103 -2.598017 4 C py 468 2.302437 17 H s 101 -1.996786 4 C s 278 -1.984253 10 C pz 365 1.635914 13 C pz 277 -1.605857 10 C py 276 -1.525074 10 C px Vector 86 Occ=0.000000D+00 E= 1.185544D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.855905 4 C s 43 -11.088295 2 C s 45 4.649464 2 C py 468 -3.883383 17 H s 103 3.532114 4 C py 102 -3.460399 4 C px 362 3.430967 13 C s 44 -3.263712 2 C px 46 -2.326330 2 C pz 276 -1.430744 10 C px Vector 87 Occ=0.000000D+00 E= 1.289292D-01 MO Center= 2.9D-01, 8.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.021516 10 C s 188 -22.808100 7 C s 362 -21.569028 13 C s 101 20.029971 4 C s 43 -12.720873 2 C s 191 -7.141482 7 C pz 278 6.664773 10 C pz 365 4.834029 13 C pz 190 -4.773920 7 C py 276 -4.769033 10 C px Vector 88 Occ=0.000000D+00 E= 1.414767D-01 MO Center= 4.3D-01, -1.1D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.708218 4 C s 188 -15.102817 7 C s 189 14.071249 7 C px 275 -8.908057 10 C s 102 6.347507 4 C px 43 -5.022739 2 C s 278 4.149360 10 C pz 276 -3.643993 10 C px 44 -3.196684 2 C px 190 3.156668 7 C py Vector 89 Occ=0.000000D+00 E= 1.497938D-01 MO Center= -5.6D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.289932 7 C s 275 -39.911628 10 C s 101 -14.561141 4 C s 278 10.991660 10 C pz 191 9.951628 7 C pz 102 -9.899731 4 C px 43 -9.176065 2 C s 276 8.468955 10 C px 190 6.146193 7 C py 104 -5.149545 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571330D-01 MO Center= 1.9D-01, -1.9D-02, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.794659 13 C s 43 -17.802595 2 C s 278 -12.269861 10 C pz 189 -11.178806 7 C px 102 -9.102863 4 C px 103 8.455862 4 C py 275 -6.141883 10 C s 365 -5.346396 13 C pz 190 -5.049815 7 C py 45 4.796035 2 C py Vector 91 Occ=0.000000D+00 E= 1.596769D-01 MO Center= 6.4D-01, -1.7D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.229740 4 C s 275 -35.156245 10 C s 188 -19.142242 7 C s 362 18.021644 13 C s 189 11.224189 7 C px 43 -8.471862 2 C s 277 7.619247 10 C py 102 7.207833 4 C px 191 6.244135 7 C pz 190 -6.164054 7 C py Vector 92 Occ=0.000000D+00 E= 1.652465D-01 MO Center= 4.0D-01, -1.9D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -19.409882 10 C s 43 19.144603 2 C s 188 14.339952 7 C s 278 10.960102 10 C pz 189 9.518906 7 C px 362 -8.568942 13 C s 103 -7.868086 4 C py 191 6.783893 7 C pz 102 6.173140 4 C px 101 -5.564868 4 C s Vector 93 Occ=0.000000D+00 E= 1.716747D-01 MO Center= -4.4D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.829298 2 C s 188 -28.732128 7 C s 101 -19.987860 4 C s 362 14.974068 13 C s 103 -11.581358 4 C py 191 -6.519692 7 C pz 45 -6.344794 2 C py 189 4.481737 7 C px 365 -4.464063 13 C pz 102 3.980912 4 C px Vector 94 Occ=0.000000D+00 E= 1.817537D-01 MO Center= 1.0D-01, -1.4D-01, 4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.687751 7 C s 101 -17.128928 4 C s 362 -12.664084 13 C s 43 7.707652 2 C s 278 6.407600 10 C pz 103 -3.732296 4 C py 190 3.324431 7 C py 365 3.145071 13 C pz 102 -1.759729 4 C px 191 1.673259 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857546D-01 MO Center= -2.8D-01, 2.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.660962 13 C s 43 -13.790662 2 C s 188 12.256618 7 C s 275 -10.865765 10 C s 101 -10.386873 4 C s 189 -9.923516 7 C px 102 -9.538613 4 C px 278 -9.500974 10 C pz 103 6.184286 4 C py 365 -5.841255 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878864D-01 MO Center= -1.7D-01, 3.0D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.292767 10 C s 188 -24.872948 7 C s 101 23.087498 4 C s 362 -22.591585 13 C s 43 -11.881093 2 C s 276 -7.353695 10 C px 365 5.582378 13 C pz 44 -4.579569 2 C px 191 -3.898770 7 C pz 103 3.193459 4 C py Vector 97 Occ=0.000000D+00 E= 1.998658D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.906594 4 C s 43 -30.522240 2 C s 188 -26.277344 7 C s 103 8.862822 4 C py 362 8.864471 13 C s 45 6.540742 2 C py 102 6.087747 4 C px 275 -5.473032 10 C s 278 -4.961445 10 C pz 189 3.687629 7 C px Vector 98 Occ=0.000000D+00 E= 2.090157D-01 MO Center= -8.3D-01, 1.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.690589 4 C s 43 -12.118840 2 C s 188 -9.563006 7 C s 189 4.799234 7 C px 102 4.621534 4 C px 468 4.383468 17 H s 39 -4.130084 2 C s 467 3.266855 17 H s 362 -2.954138 13 C s 184 -2.820089 7 C s Vector 99 Occ=0.000000D+00 E= 2.166139D-01 MO Center= 9.2D-01, -3.2D-01, 6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.794985 10 C s 188 -21.726335 7 C s 362 -19.520012 13 C s 43 11.184219 2 C s 276 -5.349551 10 C px 103 -5.138153 4 C py 365 4.211374 13 C pz 278 4.064558 10 C pz 277 -3.878416 10 C py 102 3.645583 4 C px Vector 100 Occ=0.000000D+00 E= 2.214378D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.367931 4 C s 188 -4.335002 7 C s 43 -3.376331 2 C s 271 -2.409993 10 C s 102 2.051464 4 C px 189 2.010360 7 C px 358 1.957743 13 C s 159 -1.671294 6 F s 44 -1.506943 2 C px 100 -1.416678 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308211D-01 MO Center= 3.6D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.590016 7 C s 101 -30.312290 4 C s 275 -20.561704 10 C s 43 14.835412 2 C s 191 4.968403 7 C pz 102 -4.188170 4 C px 190 3.999008 7 C py 278 3.999581 10 C pz 103 -3.595401 4 C py 45 -2.837969 2 C py Vector 102 Occ=0.000000D+00 E= 2.332227D-01 MO Center= -1.4D-01, 1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.880027 4 C s 275 -11.319945 10 C s 43 -9.839290 2 C s 189 4.863530 7 C px 191 3.714170 7 C pz 358 3.178487 13 C s 362 3.039888 13 C s 271 -2.763977 10 C s 102 2.667755 4 C px 45 2.613695 2 C py Vector 103 Occ=0.000000D+00 E= 2.390398D-01 MO Center= -3.7D-01, -3.9D-02, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.765546 7 C s 275 9.572128 10 C s 101 -8.083877 4 C s 362 -7.859333 13 C s 97 -6.422381 4 C s 189 -5.291610 7 C px 39 5.083666 2 C s 43 -5.105700 2 C s 102 -3.298848 4 C px 358 -2.337544 13 C s Vector 104 Occ=0.000000D+00 E= 2.457017D-01 MO Center= 3.4D-01, -1.6D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.362508 10 C s 362 -13.532447 13 C s 358 8.176017 13 C s 188 7.535552 7 C s 101 -4.598805 4 C s 365 4.023669 13 C pz 276 -3.518301 10 C px 189 -3.135383 7 C px 278 3.035732 10 C pz 43 -3.011936 2 C s Vector 105 Occ=0.000000D+00 E= 2.500983D-01 MO Center= -1.3D-01, 6.2D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.750306 4 C s 275 -11.958243 10 C s 43 -11.328392 2 C s 189 5.837880 7 C px 188 -5.792716 7 C s 358 -4.006774 13 C s 102 3.599904 4 C px 277 3.611587 10 C py 103 3.517757 4 C py 191 3.429465 7 C pz Vector 106 Occ=0.000000D+00 E= 2.509981D-01 MO Center= 5.0D-03, 1.1D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.961722 4 C s 43 10.354328 2 C s 188 -8.908056 7 C s 275 8.619479 10 C s 358 -3.164522 13 C s 103 -2.729332 4 C py 97 2.680036 4 C s 278 -2.629657 10 C pz 45 -2.472452 2 C py 276 -2.104211 10 C px Vector 107 Occ=0.000000D+00 E= 2.635490D-01 MO Center= -8.2D-02, -5.4D-01, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.147272 4 C s 188 -9.951703 7 C s 43 -8.712114 2 C s 358 6.291321 13 C s 184 -4.860024 7 C s 275 -3.892042 10 C s 102 3.581679 4 C px 189 3.575732 7 C px 97 -3.284237 4 C s 246 2.302767 9 F s Vector 108 Occ=0.000000D+00 E= 2.710736D-01 MO Center= 5.2D-01, -4.6D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.493411 4 C s 188 -18.919438 7 C s 43 -15.119795 2 C s 275 12.731224 10 C s 362 -8.554309 13 C s 184 6.734122 7 C s 189 4.670792 7 C px 102 4.282640 4 C px 103 3.465225 4 C py 217 -3.311175 8 F s Vector 109 Occ=0.000000D+00 E= 2.743741D-01 MO Center= 6.0D-01, 6.4D-01, -6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.214663 7 C s 101 -14.879685 4 C s 275 -9.786887 10 C s 43 6.813862 2 C s 271 6.554623 10 C s 362 3.418456 13 C s 39 -2.798738 2 C s 276 2.717241 10 C px 304 -2.512169 11 F s 97 -2.436678 4 C s Vector 110 Occ=0.000000D+00 E= 2.797856D-01 MO Center= -5.4D-02, -3.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.608732 10 C s 362 -19.062347 13 C s 101 -12.425921 4 C s 365 5.517124 13 C pz 191 -5.259517 7 C pz 189 -5.217512 7 C px 188 -5.055348 7 C s 276 -5.025839 10 C px 277 -4.400125 10 C py 358 3.787727 13 C s Vector 111 Occ=0.000000D+00 E= 2.935460D-01 MO Center= 5.6D-03, 4.0D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.117176 4 C s 188 -18.332655 7 C s 275 -14.708373 10 C s 39 -8.433346 2 C s 189 8.301444 7 C px 102 6.568520 4 C px 468 4.889600 17 H s 271 -4.602600 10 C s 44 4.278983 2 C px 304 3.486019 11 F s Vector 112 Occ=0.000000D+00 E= 3.027331D-01 MO Center= -3.8D-01, -3.2D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.032511 7 C s 275 -19.086696 10 C s 101 -12.462958 4 C s 191 6.586813 7 C pz 278 5.468274 10 C pz 102 -4.426176 4 C px 276 4.378690 10 C px 362 -4.303917 13 C s 190 4.248452 7 C py 97 4.142275 4 C s Vector 113 Occ=0.000000D+00 E= 3.085918D-01 MO Center= 4.2D-02, -3.5D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.764813 7 C s 275 -15.868123 10 C s 101 14.648300 4 C s 43 -8.563930 2 C s 191 5.857495 7 C pz 97 5.510692 4 C s 184 -4.305425 7 C s 271 4.198389 10 C s 103 4.106155 4 C py 278 4.067502 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150627D-01 MO Center= 1.7D-01, -4.0D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.037972 7 C s 275 -5.928275 10 C s 101 -4.480728 4 C s 184 3.759894 7 C s 189 -3.216462 7 C px 191 3.095764 7 C pz 43 -2.677672 2 C s 190 2.632000 7 C py 246 -2.133115 9 F s 103 1.853671 4 C py Vector 115 Occ=0.000000D+00 E= 3.172320D-01 MO Center= 3.9D-01, 3.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.182712 10 C s 101 -4.601657 4 C s 276 -4.130858 10 C px 362 -3.404799 13 C s 358 3.250830 13 C s 39 -2.827190 2 C s 104 -2.234802 4 C pz 102 -2.210906 4 C px 188 -2.050427 7 C s 72 1.891253 3 F s Vector 116 Occ=0.000000D+00 E= 3.212711D-01 MO Center= 7.3D-01, 3.0D-01, 8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.291972 10 C s 101 -8.466033 4 C s 362 -4.428785 13 C s 276 -3.822360 10 C px 184 -3.289911 7 C s 189 -3.217794 7 C px 188 3.109635 7 C s 391 -2.611632 14 F s 277 -2.182474 10 C py 333 -2.137731 12 F s Vector 117 Occ=0.000000D+00 E= 3.275337D-01 MO Center= 5.5D-01, 2.2D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.453019 13 C s 44 -2.952282 2 C px 101 2.405786 4 C s 184 2.310851 7 C s 275 -2.312677 10 C s 468 -2.069936 17 H s 97 -2.041279 4 C s 39 1.980133 2 C s 190 1.681454 7 C py 363 -1.597687 13 C px Vector 118 Occ=0.000000D+00 E= 3.302808D-01 MO Center= 1.2D-01, -3.1D-01, 6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.209923 4 C s 188 4.799109 7 C s 43 -3.636554 2 C s 362 -3.631050 13 C s 275 -3.366010 10 C s 278 2.878183 10 C pz 102 2.366529 4 C px 39 -1.837897 2 C s 271 1.764220 10 C s 191 1.630395 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347469D-01 MO Center= 4.4D-01, 1.2D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.658973 4 C s 362 -9.143783 13 C s 278 6.662303 10 C pz 102 3.868478 4 C px 189 3.386315 7 C px 43 -3.181126 2 C s 97 3.124394 4 C s 271 -2.546079 10 C s 159 -2.332834 6 F s 190 2.273937 7 C py Vector 120 Occ=0.000000D+00 E= 3.403129D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.160880 13 C s 275 13.204461 10 C s 188 6.273495 7 C s 101 -5.366229 4 C s 102 -3.843214 4 C px 278 3.779476 10 C pz 277 -3.096977 10 C py 365 2.822920 13 C pz 304 -2.342546 11 F s 276 -2.147196 10 C px Vector 121 Occ=0.000000D+00 E= 3.515394D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.848157 2 C s 101 -10.104145 4 C s 275 -4.542973 10 C s 188 4.084046 7 C s 102 3.378379 4 C px 103 -3.383828 4 C py 39 2.568907 2 C s 45 -2.500905 2 C py 278 1.954659 10 C pz 362 -1.857591 13 C s Vector 122 Occ=0.000000D+00 E= 3.543638D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.420815 13 C s 97 3.228785 4 C s 14 2.712523 1 F s 44 -2.454583 2 C px 43 -2.374971 2 C s 468 -2.356715 17 H s 104 -2.339019 4 C pz 102 -2.303539 4 C px 278 -2.081957 10 C pz 358 1.763150 13 C s Vector 123 Occ=0.000000D+00 E= 3.560320D-01 MO Center= -2.3D-01, 8.1D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.425863 2 C s 101 -3.690555 4 C s 271 2.832869 10 C s 449 1.963005 16 F s 102 -1.914845 4 C px 275 -1.900981 10 C s 72 -1.853201 3 F s 44 1.839166 2 C px 217 1.676698 8 F s 190 1.583046 7 C py Vector 124 Occ=0.000000D+00 E= 3.612034D-01 MO Center= 6.9D-03, -3.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.513791 7 C pz 189 4.228955 7 C px 43 3.844995 2 C s 101 -3.295250 4 C s 104 -2.434347 4 C pz 130 2.193451 5 F s 333 -2.105869 12 F s 103 -2.000916 4 C py 276 -1.780513 10 C px 271 -1.736609 10 C s Vector 125 Occ=0.000000D+00 E= 3.671942D-01 MO Center= -4.9D-03, -5.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.885532 10 C s 101 7.263646 4 C s 188 -6.371127 7 C s 43 -4.557008 2 C s 278 3.839923 10 C pz 102 -3.714788 4 C px 190 -3.690217 7 C py 362 -3.613330 13 C s 103 3.148429 4 C py 39 2.562450 2 C s Vector 126 Occ=0.000000D+00 E= 3.720989D-01 MO Center= -6.8D-02, 8.5D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.332523 2 C s 101 -10.129927 4 C s 103 -4.766646 4 C py 277 -4.564680 10 C py 39 4.496292 2 C s 97 -4.458798 4 C s 278 -3.875361 10 C pz 275 3.505825 10 C s 364 3.002103 13 C py 468 -2.310754 17 H s Vector 127 Occ=0.000000D+00 E= 3.746020D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.484892 13 C s 43 -7.670552 2 C s 275 -4.839192 10 C s 468 4.141749 17 H s 97 -3.688628 4 C s 184 2.823994 7 C s 358 -2.642688 13 C s 365 -2.530219 13 C pz 190 2.432954 7 C py 217 -2.255204 8 F s Vector 128 Occ=0.000000D+00 E= 3.838120D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.125993 10 C s 362 -7.674355 13 C s 104 6.051648 4 C pz 276 -5.869072 10 C px 43 -5.250532 2 C s 188 -4.780487 7 C s 101 4.590046 4 C s 184 -4.334474 7 C s 191 -3.946476 7 C pz 271 2.759182 10 C s Vector 129 Occ=0.000000D+00 E= 3.881583D-01 MO Center= 5.1D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.288250 2 C s 189 6.354459 7 C px 362 -6.375958 13 C s 101 -5.526261 4 C s 278 4.802481 10 C pz 103 -4.629284 4 C py 39 3.956189 2 C s 104 -3.859631 4 C pz 190 2.884047 7 C py 276 -2.781038 10 C px Vector 130 Occ=0.000000D+00 E= 3.924340D-01 MO Center= -4.9D-01, 3.5D-01, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.689894 4 C s 43 -17.105128 2 C s 275 -7.589223 10 C s 189 3.910158 7 C px 271 3.895252 10 C s 358 -3.846048 13 C s 102 3.581936 4 C px 420 3.416419 15 F s 39 3.008428 2 C s 362 -2.702678 13 C s Vector 131 Occ=0.000000D+00 E= 4.046968D-01 MO Center= 1.2D-01, -3.2D-01, 1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.359415 7 C s 43 -18.078997 2 C s 362 -12.627191 13 C s 189 -7.152216 7 C px 103 6.745382 4 C py 102 -6.483566 4 C px 191 5.664556 7 C pz 101 -5.100355 4 C s 45 3.589693 2 C py 275 -3.588611 10 C s Vector 132 Occ=0.000000D+00 E= 4.075133D-01 MO Center= 8.4D-02, -1.4D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.377855 10 C s 188 -18.121547 7 C s 189 -11.732894 7 C px 278 -11.618325 10 C pz 190 -8.619149 7 C py 101 -6.061301 4 C s 103 5.958530 4 C py 191 -5.692924 7 C pz 43 -5.443874 2 C s 102 -3.263411 4 C px Vector 133 Occ=0.000000D+00 E= 4.143979D-01 MO Center= -2.6D-02, 2.1D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.411893 7 C s 275 -31.311081 10 C s 101 -20.334159 4 C s 43 16.656185 2 C s 362 12.288419 13 C s 191 7.396738 7 C pz 276 4.236943 10 C px 72 -3.712405 3 F s 45 -3.512859 2 C py 14 -3.258367 1 F s Vector 134 Occ=0.000000D+00 E= 4.176834D-01 MO Center= 1.3D-01, 1.3D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.146184 4 C s 188 -37.601764 7 C s 43 -17.899879 2 C s 362 12.227862 13 C s 275 -9.683877 10 C s 189 9.079195 7 C px 102 7.497484 4 C px 278 -6.605703 10 C pz 103 6.257627 4 C py 190 -5.288409 7 C py Vector 135 Occ=0.000000D+00 E= 4.228897D-01 MO Center= 3.2D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -27.077243 7 C s 101 25.257801 4 C s 43 -9.508181 2 C s 275 7.432658 10 C s 271 -6.372866 10 C s 190 -5.684678 7 C py 103 4.944005 4 C py 304 4.369654 11 F s 189 4.117103 7 C px 184 4.057911 7 C s Vector 136 Occ=0.000000D+00 E= 4.300596D-01 MO Center= 3.8D-01, -8.6D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.096733 7 C s 101 -21.792928 4 C s 275 -19.789810 10 C s 43 6.114346 2 C s 276 5.289183 10 C px 278 4.903646 10 C pz 358 -4.747148 13 C s 102 -4.426146 4 C px 449 4.163554 16 F s 97 3.695463 4 C s Vector 137 Occ=0.000000D+00 E= 4.416464D-01 MO Center= 3.2D-01, -1.5D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.507352 10 C s 188 51.694693 7 C s 362 32.075508 13 C s 43 -16.880058 2 C s 101 -11.511288 4 C s 102 -11.028747 4 C px 276 9.281104 10 C px 103 8.691721 4 C py 189 -8.249481 7 C px 365 -7.129177 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424951D-01 MO Center= -4.2D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.753204 4 C s 188 -20.669363 7 C s 362 -10.764938 13 C s 189 8.246386 7 C px 102 7.396148 4 C px 184 6.114858 7 C s 97 -5.953128 4 C s 278 4.791899 10 C pz 43 -3.254970 2 C s 358 -3.225235 13 C s Vector 139 Occ=0.000000D+00 E= 4.521018D-01 MO Center= 2.3D-01, 7.4D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.745664 10 C s 188 -27.480654 7 C s 362 -22.631534 13 C s 43 12.058063 2 C s 101 -10.580127 4 C s 191 -7.487909 7 C pz 276 -5.890020 10 C px 365 5.090987 13 C pz 277 -4.947830 10 C py 103 -4.158265 4 C py Vector 140 Occ=0.000000D+00 E= 4.618140D-01 MO Center= 3.8D-01, -1.4D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.090024 10 C s 188 -42.402226 7 C s 43 -17.935349 2 C s 101 13.852872 4 C s 191 -12.537322 7 C pz 189 -9.554403 7 C px 278 -8.932022 10 C pz 276 -8.836112 10 C px 362 -7.189602 13 C s 277 -6.116300 10 C py Vector 141 Occ=0.000000D+00 E= 4.668887D-01 MO Center= 6.1D-02, 1.4D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.891882 10 C s 101 18.213681 4 C s 362 -16.105301 13 C s 184 -9.771781 7 C s 188 -8.325414 7 C s 43 -5.737109 2 C s 358 4.649959 13 C s 102 4.534921 4 C px 72 -4.252877 3 F s 39 4.021025 2 C s Vector 142 Occ=0.000000D+00 E= 4.787900D-01 MO Center= -1.7D-01, -1.7D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.617301 7 C s 101 19.295664 4 C s 275 -12.262420 10 C s 97 10.046528 4 C s 184 -9.211786 7 C s 102 6.312671 4 C px 246 6.238210 9 F s 362 5.950383 13 C s 189 5.861238 7 C px 159 -4.929197 6 F s Vector 143 Occ=0.000000D+00 E= 4.911705D-01 MO Center= 6.1D-01, -2.0D-01, 1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -27.345969 13 C s 188 27.081732 7 C s 275 24.503188 10 C s 101 -23.899561 4 C s 278 10.145875 10 C pz 97 -7.929246 4 C s 184 7.967436 7 C s 43 7.218873 2 C s 190 6.315385 7 C py 217 -6.230132 8 F s Vector 144 Occ=0.000000D+00 E= 5.001612D-01 MO Center= -4.3D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.646535 4 C s 43 -36.532152 2 C s 362 -13.900672 13 C s 275 12.283089 10 C s 103 10.420089 4 C py 184 -10.383912 7 C s 39 -9.170481 2 C s 45 7.254998 2 C py 188 -5.803884 7 C s 130 -5.342115 5 F s Vector 145 Occ=0.000000D+00 E= 5.066258D-01 MO Center= -3.4D-01, 2.7D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.321078 10 C s 101 23.368133 4 C s 188 -22.961670 7 C s 362 -13.649435 13 C s 43 -10.538288 2 C s 97 9.755199 4 C s 333 -6.832355 12 F s 130 -6.100965 5 F s 276 -5.851969 10 C px 277 -4.411673 10 C py Vector 146 Occ=0.000000D+00 E= 5.230733D-01 MO Center= 3.6D-01, -4.1D-02, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.433758 7 C s 362 -19.486385 13 C s 271 -15.009280 10 C s 101 -13.982797 4 C s 275 8.232422 10 C s 217 -6.638125 8 F s 278 6.528181 10 C pz 189 -6.315676 7 C px 190 5.754098 7 C py 102 -5.558479 4 C px Vector 147 Occ=0.000000D+00 E= 5.254930D-01 MO Center= 9.8D-02, -1.1D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.541367 4 C s 271 16.670217 10 C s 188 -10.504341 7 C s 43 -9.955146 2 C s 184 -9.748351 7 C s 39 -6.718641 2 C s 275 -6.420127 10 C s 103 5.033747 4 C py 358 -4.903970 13 C s 333 -4.557007 12 F s Vector 148 Occ=0.000000D+00 E= 5.510694D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.166610 4 C s 43 -32.058071 2 C s 275 -16.245156 10 C s 358 12.729280 13 C s 39 -9.999653 2 C s 103 8.739814 4 C py 188 -7.075009 7 C s 184 6.816492 7 C s 45 6.102851 2 C py 189 5.874111 7 C px Vector 149 Occ=0.000000D+00 E= 5.629859D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.325190 13 C s 184 10.766829 7 C s 101 8.223623 4 C s 97 7.230571 4 C s 274 6.212772 10 C pz 43 -5.412567 2 C s 271 4.166843 10 C s 39 -4.099185 2 C s 42 3.916460 2 C pz 14 -3.341953 1 F s Vector 150 Occ=0.000000D+00 E= 5.696404D-01 MO Center= -5.8D-01, 4.1D-01, -2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.844231 10 C s 188 -11.477577 7 C s 362 -9.803203 13 C s 358 -8.812696 13 C s 184 -5.160748 7 C s 39 4.858103 2 C s 449 4.260226 16 F s 97 4.106835 4 C s 40 3.267300 2 C px 101 3.280575 4 C s Vector 151 Occ=0.000000D+00 E= 5.888257D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.918305 4 C s 43 -13.713093 2 C s 39 8.060197 2 C s 97 -6.397733 4 C s 358 -4.519339 13 C s 98 4.195303 4 C px 184 -4.207277 7 C s 188 -3.612341 7 C s 102 3.402487 4 C px 103 3.407369 4 C py Vector 152 Occ=0.000000D+00 E= 6.120172D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.278828 7 C s 184 -14.899377 7 C s 362 -10.198013 13 C s 39 -7.973870 2 C s 275 7.402393 10 C s 101 -7.230213 4 C s 98 5.850131 4 C px 43 -5.531873 2 C s 41 -5.106097 2 C py 72 4.375450 3 F s Vector 153 Occ=0.000000D+00 E= 6.277226D-01 MO Center= 1.2D-01, -3.2D-01, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.093947 10 C s 275 17.137241 10 C s 184 -10.317361 7 C s 358 10.078609 13 C s 43 -7.432349 2 C s 97 -7.236478 4 C s 361 5.281150 13 C pz 39 -5.021206 2 C s 188 -4.870258 7 C s 273 -4.643518 10 C py Vector 154 Occ=0.000000D+00 E= 6.323544D-01 MO Center= -5.9D-01, 4.4D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.837788 4 C s 188 -14.616724 7 C s 184 -10.513574 7 C s 101 8.162447 4 C s 93 -5.223993 4 C s 275 4.921061 10 C s 271 4.767055 10 C s 391 4.181011 14 F s 43 4.099031 2 C s 14 -3.987270 1 F s Vector 155 Occ=0.000000D+00 E= 6.411722D-01 MO Center= 3.0D-01, -5.7D-01, 1.1D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.604412 13 C s 101 -8.245909 4 C s 39 7.935709 2 C s 275 7.377565 10 C s 97 6.857847 4 C s 354 -5.880246 13 C s 420 -5.182473 15 F s 43 4.725952 2 C s 99 -3.759271 4 C py 449 -3.564419 16 F s Vector 156 Occ=0.000000D+00 E= 6.501703D-01 MO Center= 4.5D-01, 6.9D-02, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.454341 13 C s 101 -10.927140 4 C s 97 10.295701 4 C s 184 -9.333849 7 C s 275 7.734931 10 C s 271 -7.302325 10 C s 274 -6.844704 10 C pz 188 5.979470 7 C s 185 -5.853151 7 C px 362 -5.194173 13 C s Vector 157 Occ=0.000000D+00 E= 6.559910D-01 MO Center= 4.5D-02, -3.3D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.336509 7 C s 188 6.865374 7 C s 275 5.407849 10 C s 189 -4.452094 7 C px 362 -4.109395 13 C s 358 3.753947 13 C s 130 -3.690362 5 F s 72 3.637809 3 F s 43 -3.467725 2 C s 246 -3.447121 9 F s Vector 158 Occ=0.000000D+00 E= 6.720862D-01 MO Center= 1.7D-01, -2.7D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.001362 7 C s 188 -12.937733 7 C s 275 11.958455 10 C s 101 11.752693 4 C s 271 -11.109298 10 C s 39 -10.047692 2 C s 358 9.409592 13 C s 43 -7.645824 2 C s 362 -5.795233 13 C s 246 -5.438259 9 F s Vector 159 Occ=0.000000D+00 E= 6.762393D-01 MO Center= -1.6D-01, 4.3D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.600555 10 C s 39 12.431166 2 C s 97 -9.190949 4 C s 101 -6.561883 4 C s 275 5.832345 10 C s 14 -5.673082 1 F s 184 5.240970 7 C s 159 4.496803 6 F s 267 -4.197396 10 C s 304 -3.733087 11 F s Vector 160 Occ=0.000000D+00 E= 6.876602D-01 MO Center= -2.0D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.933190 2 C s 275 16.596597 10 C s 358 15.870229 13 C s 101 15.666911 4 C s 184 10.847727 7 C s 271 -9.611260 10 C s 97 -8.957524 4 C s 362 -8.808456 13 C s 43 -7.039185 2 C s 188 -6.762788 7 C s Vector 161 Occ=0.000000D+00 E= 6.978868D-01 MO Center= 2.6D-01, -2.9D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.773717 7 C s 97 21.565710 4 C s 271 20.621509 10 C s 184 -11.164239 7 C s 362 -10.207753 13 C s 304 -8.683431 11 F s 333 -7.998147 12 F s 358 -7.867916 13 C s 101 -7.376603 4 C s 159 -6.258485 6 F s Vector 162 Occ=0.000000D+00 E= 7.109240D-01 MO Center= -1.8D-01, 1.4D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.157722 4 C s 358 -18.120828 13 C s 275 -13.168565 10 C s 43 -10.489119 2 C s 271 8.400061 10 C s 97 6.401046 4 C s 159 -5.672220 6 F s 420 5.563498 15 F s 103 4.581485 4 C py 354 4.280227 13 C s Vector 163 Occ=0.000000D+00 E= 7.293494D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.511987 10 C s 275 15.260164 10 C s 97 14.880104 4 C s 362 -9.207069 13 C s 39 -7.713205 2 C s 188 -6.807736 7 C s 333 5.980029 12 F s 184 4.355492 7 C s 43 4.333185 2 C s 217 -4.096424 8 F s Vector 164 Occ=0.000000D+00 E= 7.534603D-01 MO Center= 3.9D-01, -1.3D-01, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.551168 7 C s 275 -19.949568 10 C s 39 13.354914 2 C s 101 -13.418753 4 C s 43 7.861023 2 C s 184 -7.705487 7 C s 271 -5.425481 10 C s 360 5.375706 13 C py 391 4.909310 14 F s 246 4.554973 9 F s Vector 165 Occ=0.000000D+00 E= 7.664836D-01 MO Center= -2.5D-01, -1.8D-01, -1.4D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.340142 7 C s 101 16.348888 4 C s 39 -15.983946 2 C s 188 -12.798897 7 C s 358 -12.468697 13 C s 275 11.971810 10 C s 43 -8.122884 2 C s 217 -5.500619 8 F s 180 -5.435806 7 C s 362 -4.861112 13 C s Vector 166 Occ=0.000000D+00 E= 7.858632D-01 MO Center= -9.6D-01, 6.0D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.831761 13 C s 275 -12.081057 10 C s 39 -11.916330 2 C s 188 11.398632 7 C s 271 -10.717976 10 C s 184 7.621982 7 C s 101 -7.278834 4 C s 97 6.718589 4 C s 362 6.212442 13 C s 14 6.145565 1 F s Vector 167 Occ=0.000000D+00 E= 7.991805D-01 MO Center= -2.6D-01, 2.0D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.019539 4 C s 271 -21.992595 10 C s 39 -20.456610 2 C s 358 17.456132 13 C s 275 7.783667 10 C s 93 -5.626855 4 C s 99 5.024109 4 C py 267 4.799919 10 C s 185 4.259433 7 C px 333 4.102475 12 F s Vector 168 Occ=0.000000D+00 E= 8.097563D-01 MO Center= 5.7D-01, 1.0D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.515039 2 C s 271 7.382357 10 C s 275 6.077022 10 C s 362 -5.027114 13 C s 184 -4.202183 7 C s 14 -4.130577 1 F s 186 -3.902303 7 C py 35 -3.841354 2 C s 101 3.437676 4 C s 449 2.896938 16 F s Vector 169 Occ=0.000000D+00 E= 8.263251D-01 MO Center= -8.8D-02, -4.8D-01, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.952127 7 C s 271 -14.351763 10 C s 97 -10.640289 4 C s 101 -8.064212 4 C s 43 7.885148 2 C s 180 -5.602873 7 C s 187 5.358395 7 C pz 358 -5.107478 13 C s 449 4.925391 16 F s 359 4.717036 13 C px Vector 170 Occ=0.000000D+00 E= 8.876134D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.944115 4 C s 275 -6.445502 10 C s 188 -4.057768 7 C s 130 -3.840449 5 F s 185 -3.713621 7 C px 189 3.350688 7 C px 102 3.041488 4 C px 333 2.893909 12 F s 100 2.871384 4 C pz 273 -2.741350 10 C py Vector 171 Occ=0.000000D+00 E= 9.144586D-01 MO Center= -3.2D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.805652 10 C s 97 -11.115885 4 C s 186 -7.625896 7 C py 358 -6.489634 13 C s 100 -5.845580 4 C pz 39 5.608667 2 C s 246 4.922325 9 F s 273 4.730998 10 C py 130 4.433090 5 F s 217 -4.197394 8 F s Vector 172 Occ=0.000000D+00 E= 9.721042D-01 MO Center= -6.6D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.841006 2 C s 271 7.088598 10 C s 275 5.183069 10 C s 40 4.720539 2 C px 333 -3.622208 12 F s 98 -3.576575 4 C px 101 3.530914 4 C s 362 -3.546269 13 C s 273 3.050323 10 C py 35 -2.837154 2 C s Vector 173 Occ=0.000000D+00 E= 9.815183D-01 MO Center= -5.1D-01, 2.6D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.962272 7 C s 275 -6.882211 10 C s 358 -5.704423 13 C s 271 4.609154 10 C s 362 4.024963 13 C s 304 -3.122620 11 F s 100 -3.088045 4 C pz 187 2.750276 7 C pz 272 2.316636 10 C px 184 -2.226680 7 C s Vector 174 Occ=0.000000D+00 E= 9.976317D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.318297 10 C s 362 -4.605525 13 C s 101 4.273660 4 C s 100 3.769222 4 C pz 159 3.624267 6 F s 186 -3.610088 7 C py 188 -3.624866 7 C s 97 2.728331 4 C s 184 -2.281244 7 C s 420 2.272731 15 F s Vector 175 Occ=0.000000D+00 E= 1.027053D+00 MO Center= 7.8D-02, -7.8D-02, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.059813 2 C s 358 -8.077402 13 C s 97 -7.807221 4 C s 272 -5.501207 10 C px 271 5.167179 10 C s 275 4.154806 10 C s 362 -4.098415 13 C s 99 -3.747235 4 C py 359 3.148513 13 C px 449 2.763930 16 F s Vector 176 Occ=0.000000D+00 E= 1.028983D+00 MO Center= -3.5D-01, 2.3D-01, -3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.372629 7 C s 184 7.061687 7 C s 101 -6.701514 4 C s 362 -6.083484 13 C s 97 -4.936228 4 C s 185 -3.987786 7 C px 272 3.606271 10 C px 98 -3.286351 4 C px 275 3.272518 10 C s 358 -3.265879 13 C s Vector 177 Occ=0.000000D+00 E= 1.059673D+00 MO Center= 3.6D-02, -1.2D-02, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.475167 2 C s 101 -6.712632 4 C s 185 -4.758636 7 C px 360 4.154449 13 C py 97 -3.941836 4 C s 186 -3.524717 7 C py 246 3.331444 9 F s 420 -3.347013 15 F s 274 -3.238302 10 C pz 98 -3.051453 4 C px Vector 178 Occ=0.000000D+00 E= 1.077762D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.625121 4 C s 188 -11.202233 7 C s 184 -6.639197 7 C s 97 4.834450 4 C s 100 4.506124 4 C pz 43 -4.084793 2 C s 39 -3.985617 2 C s 273 3.749933 10 C py 42 -3.381032 2 C pz 362 3.089888 13 C s Vector 179 Occ=0.000000D+00 E= 1.110236D+00 MO Center= -5.5D-01, 1.2D-01, -8.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.909058 7 C s 271 -7.658598 10 C s 275 -6.344089 10 C s 188 4.864563 7 C s 358 4.501735 13 C s 359 -3.861654 13 C px 449 -3.724708 16 F s 272 3.631092 10 C px 101 -3.546935 4 C s 97 -3.422218 4 C s Vector 180 Occ=0.000000D+00 E= 1.135778D+00 MO Center= 1.5D-02, 6.4D-02, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.977570 4 C s 275 -9.159582 10 C s 97 8.278950 4 C s 271 -6.732701 10 C s 43 -5.507672 2 C s 39 -5.299304 2 C s 186 -4.607770 7 C py 99 4.092906 4 C py 217 -3.418525 8 F s 41 3.333595 2 C py Vector 181 Occ=0.000000D+00 E= 1.146937D+00 MO Center= -5.0D-01, 1.3D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.960213 7 C pz 42 -3.160670 2 C pz 275 -2.958260 10 C s 360 -2.885441 13 C py 246 2.651834 9 F s 72 -2.620190 3 F s 43 2.586127 2 C s 362 2.314975 13 C s 39 2.300121 2 C s 449 2.296916 16 F s Vector 182 Occ=0.000000D+00 E= 1.178780D+00 MO Center= -7.2D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.852744 7 C s 271 -8.800459 10 C s 358 5.185576 13 C s 184 3.763828 7 C s 272 3.451351 10 C px 14 3.425945 1 F s 361 -3.323850 13 C pz 101 -2.911364 4 C s 275 -2.886519 10 C s 42 -2.515361 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190373D+00 MO Center= -4.9D-01, 3.0D-01, 1.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.688155 4 C s 271 9.394553 10 C s 188 -8.679742 7 C s 184 -6.745630 7 C s 358 -5.550588 13 C s 361 4.229952 13 C pz 43 -4.004073 2 C s 42 -3.899890 2 C pz 275 3.267289 10 C s 14 3.173180 1 F s Vector 184 Occ=0.000000D+00 E= 1.205241D+00 MO Center= -3.2D-01, 1.1D-01, -3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.452864 7 C s 271 -6.018265 10 C s 188 4.747445 7 C s 97 -3.991671 4 C s 39 3.721933 2 C s 358 3.592552 13 C s 187 3.198057 7 C pz 41 -3.026310 2 C py 361 -2.084442 13 C pz 190 2.054840 7 C py Vector 185 Occ=0.000000D+00 E= 1.218656D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.671977 2 C py 271 -5.173444 10 C s 39 -4.505995 2 C s 98 -4.144640 4 C px 184 3.763448 7 C s 99 2.618273 4 C py 10 -2.449950 1 F s 186 2.322448 7 C py 101 -2.268432 4 C s 359 2.268263 13 C px Vector 186 Occ=0.000000D+00 E= 1.243479D+00 MO Center= -7.6D-02, -1.3D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.480036 13 C s 39 5.786848 2 C s 271 -5.793260 10 C s 361 -4.974985 13 C pz 274 -4.188843 10 C pz 184 4.056413 7 C s 43 3.800183 2 C s 99 -3.055953 4 C py 101 -2.607897 4 C s 372 -2.556771 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255651D+00 MO Center= 2.8D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.839765 13 C s 98 3.225385 4 C px 39 3.171826 2 C s 449 -2.797097 16 F s 101 -2.466504 4 C s 275 2.326533 10 C s 359 -2.138605 13 C px 185 1.985006 7 C px 180 -1.950328 7 C s 272 -1.930677 10 C px Vector 188 Occ=0.000000D+00 E= 1.259963D+00 MO Center= -2.6D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.589473 4 C s 188 3.996887 7 C s 184 -3.752757 7 C s 14 3.095485 1 F s 101 -2.970487 4 C s 39 -2.953512 2 C s 333 -2.937138 12 F s 273 2.818115 10 C py 391 2.460361 14 F s 42 -2.308690 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265493D+00 MO Center= 1.5D-01, 2.7D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.172290 7 C s 271 -13.045241 10 C s 97 -8.920752 4 C s 101 5.838803 4 C s 267 4.726077 10 C s 180 -3.964205 7 C s 288 3.611681 10 C dyy 43 -3.549993 2 C s 285 3.162229 10 C dxx 290 3.089904 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286593D+00 MO Center= -6.2D-02, -1.9D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.955448 7 C s 97 3.671713 4 C s 43 3.294622 2 C s 14 3.063240 1 F s 39 -2.813416 2 C s 304 -2.412250 11 F s 242 -2.336632 9 F s 180 2.107692 7 C s 188 -2.090347 7 C s 101 -1.981193 4 C s Vector 191 Occ=0.000000D+00 E= 1.294664D+00 MO Center= -5.0D-02, -6.0D-02, -4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.881839 4 C s 275 3.884400 10 C s 97 -3.357162 4 C s 188 -3.041630 7 C s 72 -2.935508 3 F s 362 -2.865309 13 C s 159 -2.588871 6 F s 100 -2.295792 4 C pz 42 -2.132995 2 C pz 272 -2.063146 10 C px Vector 192 Occ=0.000000D+00 E= 1.299791D+00 MO Center= 7.0D-01, 9.1D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.244910 10 C s 43 -6.060472 2 C s 101 6.042993 4 C s 362 -5.583439 13 C s 420 3.216021 15 F s 184 -2.684750 7 C s 188 -2.686750 7 C s 97 -2.560462 4 C s 186 -2.473707 7 C py 217 -2.385220 8 F s Vector 193 Occ=0.000000D+00 E= 1.310626D+00 MO Center= 1.6D-01, -2.2D-01, -4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.517267 10 C s 391 2.424509 14 F s 98 -2.247648 4 C px 72 2.209097 3 F s 185 -2.213818 7 C px 101 2.165356 4 C s 97 2.030259 4 C s 449 -1.965515 16 F s 242 1.788971 9 F s 199 -1.720549 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315634D+00 MO Center= 2.8D-01, -6.7D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.410035 10 C s 362 -8.398413 13 C s 43 -4.754169 2 C s 358 3.969563 13 C s 101 3.666963 4 C s 184 -3.520298 7 C s 246 -2.956237 9 F s 271 -2.553461 10 C s 203 2.397975 7 C dzz 365 2.318401 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321465D+00 MO Center= -3.0D-01, 4.8D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.592857 10 C s 188 -4.619321 7 C s 358 -4.203988 13 C s 97 -4.040436 4 C s 43 3.431565 2 C s 329 -3.381365 12 F s 362 2.978524 13 C s 274 2.603884 10 C pz 184 2.466158 7 C s 101 -2.340880 4 C s Vector 196 Occ=0.000000D+00 E= 1.324117D+00 MO Center= -2.2D-01, -1.2D-01, -6.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.661421 4 C px 188 3.327144 7 C s 185 3.292246 7 C px 217 -3.058872 8 F s 184 -2.896908 7 C s 39 2.281505 2 C s 68 2.224955 3 F s 274 2.008838 10 C pz 420 -1.982712 15 F s 187 1.783313 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332650D+00 MO Center= 3.0D-01, 1.0D-01, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.253624 2 C s 101 -8.933135 4 C s 39 -4.363162 2 C s 188 -3.843850 7 C s 184 3.605925 7 C s 159 2.710546 6 F s 275 2.652580 10 C s 103 -2.484982 4 C py 416 -2.369495 15 F s 271 -2.351133 10 C s Vector 198 Occ=0.000000D+00 E= 1.342116D+00 MO Center= 1.2D-01, -1.6D-02, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.320737 4 C s 184 9.791114 7 C s 97 -8.978597 4 C s 188 -6.193381 7 C s 358 -5.395666 13 C s 43 -4.297462 2 C s 93 2.705695 4 C s 98 -2.484923 4 C px 180 -2.398318 7 C s 116 2.284002 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343544D+00 MO Center= -1.3D-01, 8.6D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.674813 13 C s 97 7.156779 4 C s 188 -6.986736 7 C s 39 -6.142934 2 C s 101 5.810964 4 C s 271 -5.547719 10 C s 43 -4.782739 2 C s 449 -3.690144 16 F s 278 -3.553497 10 C pz 275 -3.218077 10 C s Vector 200 Occ=0.000000D+00 E= 1.349979D+00 MO Center= -5.9D-01, -3.9D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.088582 10 C s 275 -6.372001 10 C s 101 5.938868 4 C s 97 -3.082502 4 C s 43 -2.859062 2 C s 267 -2.224821 10 C s 362 2.208194 13 C s 242 2.192629 9 F s 184 -2.084151 7 C s 416 1.961561 15 F s Vector 201 Occ=0.000000D+00 E= 1.355711D+00 MO Center= 1.6D-01, 6.6D-02, 2.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.709836 7 C s 184 -7.674480 7 C s 275 -6.230241 10 C s 271 5.418488 10 C s 362 -3.628593 13 C s 97 3.421080 4 C s 274 -3.304202 10 C pz 278 2.924530 10 C pz 43 -2.866300 2 C s 187 -2.673795 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359475D+00 MO Center= -1.8D-01, -4.7D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.642990 7 C s 362 -5.980338 13 C s 101 -5.437873 4 C s 43 4.184963 2 C s 39 3.952419 2 C s 213 3.419196 8 F s 217 -3.331483 8 F s 271 2.770287 10 C s 191 2.619999 7 C pz 391 2.338746 14 F s Vector 203 Occ=0.000000D+00 E= 1.365617D+00 MO Center= 1.2D-01, 9.1D-02, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.013869 2 C s 101 -10.303405 4 C s 362 -9.067861 13 C s 275 8.613124 10 C s 103 -4.588759 4 C py 278 3.228604 10 C pz 188 -2.898517 7 C s 45 -2.843669 2 C py 387 -2.754324 14 F s 391 2.618049 14 F s Vector 204 Occ=0.000000D+00 E= 1.372508D+00 MO Center= 6.5D-03, 1.0D-01, -9.4D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.919151 4 C s 188 -9.712301 7 C s 275 9.522617 10 C s 362 -7.584041 13 C s 43 -6.410814 2 C s 97 -4.620877 4 C s 184 3.744388 7 C s 271 -3.332334 10 C s 189 3.054492 7 C px 39 -2.940852 2 C s Vector 205 Occ=0.000000D+00 E= 1.379322D+00 MO Center= 3.9D-01, 3.0D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.440662 10 C s 101 -8.497881 4 C s 188 -6.569833 7 C s 189 -4.618677 7 C px 271 -3.851811 10 C s 191 -3.575480 7 C pz 97 3.074851 4 C s 276 -3.067837 10 C px 278 -2.946053 10 C pz 102 -2.404362 4 C px Vector 206 Occ=0.000000D+00 E= 1.384550D+00 MO Center= 4.5D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.525726 10 C s 188 -6.811506 7 C s 362 -5.662867 13 C s 43 4.992564 2 C s 358 -3.410606 13 C s 300 3.329412 11 F s 387 2.270939 14 F s 97 -2.165956 4 C s 272 -2.168991 10 C px 271 -2.056062 10 C s Vector 207 Occ=0.000000D+00 E= 1.387138D+00 MO Center= -2.1D-02, 2.7D-01, 7.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.856579 4 C s 362 -4.477122 13 C s 188 -4.285195 7 C s 184 3.938780 7 C s 358 3.484408 13 C s 97 2.682293 4 C s 43 -2.470074 2 C s 189 2.436100 7 C px 126 2.301662 5 F s 10 -2.155684 1 F s Vector 208 Occ=0.000000D+00 E= 1.391990D+00 MO Center= 2.8D-03, 4.1D-01, -5.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.473917 7 C s 275 -15.596795 10 C s 101 -8.978798 4 C s 362 6.759566 13 C s 39 -5.348910 2 C s 97 4.389904 4 C s 102 -3.901627 4 C px 300 -3.294119 11 F s 43 -3.237790 2 C s 14 2.286064 1 F s Vector 209 Occ=0.000000D+00 E= 1.396142D+00 MO Center= -7.6D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.527705 7 C s 101 -11.093555 4 C s 184 7.354767 7 C s 358 -7.060365 13 C s 275 -3.749386 10 C s 274 3.505764 10 C pz 102 -3.099445 4 C px 445 2.708310 16 F s 278 2.693851 10 C pz 189 -2.211641 7 C px Vector 210 Occ=0.000000D+00 E= 1.409122D+00 MO Center= 1.8D-01, 1.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.731120 4 C s 275 -17.467025 10 C s 362 6.775809 13 C s 189 6.001323 7 C px 271 5.036381 10 C s 358 -5.055436 13 C s 184 -4.678617 7 C s 43 -4.425860 2 C s 191 3.896264 7 C pz 277 3.853267 10 C py Vector 211 Occ=0.000000D+00 E= 1.413290D+00 MO Center= -4.8D-01, 9.5D-01, -2.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.629579 2 C s 43 -4.868766 2 C s 362 -4.559591 13 C s 275 4.372964 10 C s 188 3.614209 7 C s 97 -3.099880 4 C s 416 -3.091137 15 F s 10 -3.036767 1 F s 14 3.033047 1 F s 99 -2.458050 4 C py Vector 212 Occ=0.000000D+00 E= 1.419635D+00 MO Center= 7.8D-01, -2.1D-01, 4.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.984128 7 C s 275 -17.427285 10 C s 362 4.902758 13 C s 101 -3.881966 4 C s 191 3.449334 7 C pz 278 2.574759 10 C pz 277 2.400575 10 C py 276 2.385330 10 C px 271 -2.211502 10 C s 155 1.634488 6 F s Vector 213 Occ=0.000000D+00 E= 1.426420D+00 MO Center= -2.1D-02, -4.3D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.056840 10 C s 362 -8.852248 13 C s 188 -4.891300 7 C s 271 -4.755513 10 C s 43 4.668275 2 C s 278 4.339471 10 C pz 358 4.334802 13 C s 97 3.819100 4 C s 213 -2.899647 8 F s 103 -2.760472 4 C py Vector 214 Occ=0.000000D+00 E= 1.430649D+00 MO Center= -3.8D-01, 6.1D-02, -1.2D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.127657 7 C s 101 -20.730320 4 C s 275 -20.822296 10 C s 102 -4.773697 4 C px 278 4.482411 10 C pz 190 4.308600 7 C py 191 4.261199 7 C pz 43 4.211357 2 C s 246 -4.059432 9 F s 276 3.187375 10 C px Vector 215 Occ=0.000000D+00 E= 1.437258D+00 MO Center= 3.3D-01, -2.4D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -14.620835 7 C s 101 13.303637 4 C s 358 5.793224 13 C s 97 -5.581261 4 C s 43 -4.916430 2 C s 362 3.711921 13 C s 271 3.678144 10 C s 361 3.002760 13 C pz 275 2.439945 10 C s 416 -2.381438 15 F s Vector 216 Occ=0.000000D+00 E= 1.443176D+00 MO Center= -5.8D-01, 2.0D-01, 2.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.212674 7 C s 43 -9.186582 2 C s 184 -5.833831 7 C s 39 -4.570249 2 C s 103 3.995368 4 C py 189 -3.419440 7 C px 360 -3.183085 13 C py 99 -3.111133 4 C py 102 -2.670242 4 C px 41 -2.655177 2 C py Vector 217 Occ=0.000000D+00 E= 1.459005D+00 MO Center= -1.4D-01, 1.5D-01, 7.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.097271 2 C s 101 -5.879040 4 C s 188 4.439437 7 C s 271 4.099779 10 C s 72 -2.959089 3 F s 362 2.841239 13 C s 387 2.744340 14 F s 333 -2.590015 12 F s 97 -2.442567 4 C s 184 -2.453523 7 C s Vector 218 Occ=0.000000D+00 E= 1.464835D+00 MO Center= 9.7D-02, 3.5D-01, -7.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.447175 13 C s 188 -8.369836 7 C s 275 -7.668416 10 C s 271 7.553419 10 C s 43 6.435570 2 C s 278 -3.958623 10 C pz 101 -2.700821 4 C s 365 -2.682290 13 C pz 449 -2.497092 16 F s 130 2.399970 5 F s Vector 219 Occ=0.000000D+00 E= 1.466714D+00 MO Center= 3.6D-02, 4.6D-02, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.744182 4 C s 188 -8.595477 7 C s 39 -5.882342 2 C s 97 4.726451 4 C s 189 3.806885 7 C px 43 -3.189530 2 C s 126 3.163265 5 F s 130 -2.978269 5 F s 102 2.659461 4 C px 274 -2.645147 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482511D+00 MO Center= -4.5D-01, 3.6D-01, -2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.159480 10 C s 101 7.720524 4 C s 362 -6.812630 13 C s 184 -6.506784 7 C s 130 -4.280821 5 F s 333 -3.715670 12 F s 358 3.704086 13 C s 43 -3.357215 2 C s 159 -3.318993 6 F s 329 3.211683 12 F s Vector 221 Occ=0.000000D+00 E= 1.487968D+00 MO Center= 1.2D-01, -2.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.000905 4 C s 358 5.478876 13 C s 362 -4.080148 13 C s 271 -3.849024 10 C s 188 3.545234 7 C s 246 -3.254079 9 F s 387 -2.979748 14 F s 184 -2.798940 7 C s 274 -2.685135 10 C pz 191 2.588564 7 C pz Vector 222 Occ=0.000000D+00 E= 1.498003D+00 MO Center= -3.7D-01, 1.7D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.485540 10 C s 43 -6.153339 2 C s 362 -5.882369 13 C s 101 -4.443266 4 C s 39 -3.917027 2 C s 97 -3.760998 4 C s 358 -3.613880 13 C s 271 3.428215 10 C s 68 -3.157031 3 F s 188 3.137765 7 C s Vector 223 Occ=0.000000D+00 E= 1.501420D+00 MO Center= -3.6D-02, 4.9D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.478245 10 C s 101 -13.557366 4 C s 362 -10.561846 13 C s 39 8.950180 2 C s 43 6.781174 2 C s 304 -4.972425 11 F s 185 4.754768 7 C px 276 -4.428528 10 C px 97 4.388356 4 C s 333 -3.993391 12 F s Vector 224 Occ=0.000000D+00 E= 1.509953D+00 MO Center= 3.4D-01, -2.5D-01, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.037923 13 C s 188 8.484133 7 C s 275 -6.796599 10 C s 420 -4.123994 15 F s 391 -3.970462 14 F s 354 -3.589121 13 C s 359 3.562428 13 C px 39 3.298362 2 C s 184 3.306102 7 C s 445 3.100874 16 F s Vector 225 Occ=0.000000D+00 E= 1.516918D+00 MO Center= -6.7D-01, -1.9D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.998811 4 C s 43 -10.795130 2 C s 358 8.327718 13 C s 39 6.034459 2 C s 362 -4.692327 13 C s 130 -4.148547 5 F s 217 -4.052330 8 F s 72 -3.206951 3 F s 449 -3.163981 16 F s 102 3.090573 4 C px Vector 226 Occ=0.000000D+00 E= 1.541212D+00 MO Center= 1.5D-01, -1.4D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.026704 10 C s 101 -12.530265 4 C s 362 -6.795777 13 C s 271 6.025403 10 C s 358 5.154430 13 C s 97 -4.637574 4 C s 43 4.292425 2 C s 189 -4.017692 7 C px 391 -3.767118 14 F s 130 3.580476 5 F s Vector 227 Occ=0.000000D+00 E= 1.542458D+00 MO Center= -9.9D-02, 3.0D-01, -3.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.797322 4 C s 275 16.966150 10 C s 188 -14.428443 7 C s 43 -13.933276 2 C s 362 -9.415077 13 C s 97 -8.087137 4 C s 358 -6.629246 13 C s 184 6.275905 7 C s 333 -5.501948 12 F s 130 -4.787864 5 F s Vector 228 Occ=0.000000D+00 E= 1.545341D+00 MO Center= -3.4D-01, 7.9D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.358171 10 C s 188 -13.424403 7 C s 101 9.092046 4 C s 271 -8.294165 10 C s 358 7.615670 13 C s 39 -7.366332 2 C s 184 6.765133 7 C s 362 -5.952880 13 C s 43 -4.161227 2 C s 97 4.084708 4 C s Vector 229 Occ=0.000000D+00 E= 1.557133D+00 MO Center= 4.0D-01, -3.1D-02, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.799943 7 C s 362 -6.218982 13 C s 271 -4.867470 10 C s 275 4.889092 10 C s 184 -4.243323 7 C s 43 -3.613706 2 C s 97 -3.589755 4 C s 217 -2.548409 8 F s 290 2.419422 10 C dzz 40 2.200655 2 C px Vector 230 Occ=0.000000D+00 E= 1.581644D+00 MO Center= -5.5D-01, 2.4D-01, -4.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -16.055497 4 C s 39 15.791697 2 C s 43 12.334173 2 C s 246 4.506360 9 F s 35 -4.119376 2 C s 97 3.970167 4 C s 358 -3.735408 13 C s 275 3.655823 10 C s 58 -3.390062 2 C dzz 103 -3.257891 4 C py Vector 231 Occ=0.000000D+00 E= 1.583256D+00 MO Center= -3.2D-01, -2.1D-01, -1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.346932 4 C s 358 -10.559018 13 C s 271 -6.923993 10 C s 43 -6.338962 2 C s 97 6.035039 4 C s 188 -4.529111 7 C s 39 4.120152 2 C s 275 -4.018832 10 C s 184 3.847569 7 C s 333 3.624606 12 F s Vector 232 Occ=0.000000D+00 E= 1.590795D+00 MO Center= 4.5D-01, -2.4D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.469250 7 C s 101 -12.096472 4 C s 362 -10.172294 13 C s 275 8.799666 10 C s 217 -6.292885 8 F s 184 6.224432 7 C s 333 -5.516693 12 F s 246 -5.175965 9 F s 39 4.911337 2 C s 271 4.574796 10 C s Vector 233 Occ=0.000000D+00 E= 1.609221D+00 MO Center= -1.7D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.904854 10 C s 97 -9.547758 4 C s 43 -5.464643 2 C s 358 4.756238 13 C s 188 4.626346 7 C s 184 -4.593563 7 C s 333 -3.834714 12 F s 275 -3.729987 10 C s 362 3.054772 13 C s 101 2.681152 4 C s Vector 234 Occ=0.000000D+00 E= 1.616523D+00 MO Center= -2.3D-01, 7.8D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.586447 4 C s 271 -13.622436 10 C s 275 -11.430618 10 C s 358 -10.691802 13 C s 101 9.537871 4 C s 333 4.636563 12 F s 43 -4.585145 2 C s 187 4.168648 7 C pz 93 -4.105061 4 C s 130 -3.966266 5 F s Vector 235 Occ=0.000000D+00 E= 1.623988D+00 MO Center= 1.1D-01, -3.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.054311 7 C s 101 9.989956 4 C s 39 -8.012262 2 C s 180 -7.691170 7 C s 43 -7.305679 2 C s 275 6.090770 10 C s 198 -6.056449 7 C dxx 246 -5.938212 9 F s 358 -5.910466 13 C s 217 -5.431663 8 F s Vector 236 Occ=0.000000D+00 E= 1.646370D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.481290 13 C s 271 -12.043805 10 C s 97 11.242379 4 C s 101 8.255896 4 C s 43 -6.548394 2 C s 39 6.112113 2 C s 275 -5.754559 10 C s 354 -4.860493 13 C s 362 4.354586 13 C s 375 -3.979352 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.665083D+00 MO Center= 4.4D-01, 4.3D-02, -1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.125734 7 C s 188 12.757435 7 C s 101 -10.153673 4 C s 358 -7.482471 13 C s 97 -5.793403 4 C s 275 -5.760570 10 C s 43 4.900002 2 C s 180 -4.622558 7 C s 203 -3.878977 7 C dzz 217 -3.464163 8 F s Vector 238 Occ=0.000000D+00 E= 1.665817D+00 MO Center= -1.3D-02, -3.1D-01, -3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.439296 7 C s 275 -10.113070 10 C s 358 -9.939545 13 C s 188 8.390783 7 C s 39 -7.036470 2 C s 97 -6.897543 4 C s 271 -6.576571 10 C s 362 5.060702 13 C s 180 -4.637451 7 C s 201 -4.250405 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694330D+00 MO Center= -9.0D-04, -1.6D-01, 9.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 27.018465 10 C s 358 -20.142736 13 C s 97 19.904164 4 C s 101 9.286042 4 C s 39 -8.804768 2 C s 275 7.241720 10 C s 267 -6.623938 10 C s 184 -5.844619 7 C s 159 -5.410458 6 F s 362 -5.217954 13 C s Vector 240 Occ=0.000000D+00 E= 1.710299D+00 MO Center= -1.5D-01, 3.2D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.711848 2 C s 97 -13.441523 4 C s 358 -10.376915 13 C s 43 6.019620 2 C s 35 -4.959977 2 C s 272 -4.917073 10 C px 40 4.758672 2 C px 188 -4.617524 7 C s 186 -4.514809 7 C py 184 -4.487202 7 C s Vector 241 Occ=0.000000D+00 E= 1.750224D+00 MO Center= -2.1D-01, 3.7D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.256162 4 C s 39 19.031883 2 C s 271 13.538300 10 C s 101 9.494939 4 C s 358 -8.234520 13 C s 275 -7.596042 10 C s 35 -6.046813 2 C s 93 5.017430 4 C s 53 -4.554234 2 C dxx 56 -3.697650 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771284D+00 MO Center= 9.6D-02, -3.1D-01, 9.6D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.398171 7 C s 271 -13.270495 10 C s 358 11.539900 13 C s 97 -10.639780 4 C s 188 -10.421224 7 C s 275 5.555506 10 C s 180 -5.490863 7 C s 198 -3.960553 7 C dxx 213 -3.930372 8 F s 203 -3.664359 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792879D+00 MO Center= -1.9D-01, 2.5D-02, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.184470 10 C s 184 -4.480101 7 C s 242 3.204288 9 F s 126 -3.057463 5 F s 304 -3.063684 11 F s 100 2.796811 4 C pz 213 -2.716246 8 F s 267 -2.711217 10 C s 387 -2.694499 14 F s 288 -2.481391 10 C dyy Vector 244 Occ=0.000000D+00 E= 1.829271D+00 MO Center= -2.1D-01, 4.0D-01, 5.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.734791 2 C s 271 6.425170 10 C s 97 5.488662 4 C s 184 4.743788 7 C s 242 -3.372810 9 F s 445 -3.090827 16 F s 187 -2.808660 7 C pz 329 -2.575714 12 F s 10 -2.507306 1 F s 68 -2.428377 3 F s Vector 245 Occ=0.000000D+00 E= 1.958192D+00 MO Center= 1.2D-02, -1.4D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.772698 7 C s 275 -4.781663 10 C s 97 -3.721757 4 C s 39 2.846845 2 C s 101 -2.672774 4 C s 358 -2.244725 13 C s 449 1.387703 16 F s 276 1.056988 10 C px 271 0.995561 10 C s 191 0.971512 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975584D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.556957 4 C s 39 -4.197865 2 C s 184 -3.088921 7 C s 275 2.217856 10 C s 362 -2.001357 13 C s 188 1.947086 7 C s 271 1.772199 10 C s 43 -1.305054 2 C s 185 1.282103 7 C px 93 -1.153559 4 C s Vector 247 Occ=0.000000D+00 E= 1.991546D+00 MO Center= 2.7D-01, -9.1D-04, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.967082 2 C s 97 -3.243402 4 C s 188 -1.912389 7 C s 43 1.897947 2 C s 358 1.704450 13 C s 189 1.401777 7 C px 40 1.386555 2 C px 35 -1.217123 2 C s 246 1.181057 9 F s 187 1.011868 7 C pz Vector 248 Occ=0.000000D+00 E= 2.001802D+00 MO Center= 9.6D-03, 3.3D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.450189 2 C s 188 -3.158739 7 C s 184 -2.231219 7 C s 97 -1.896238 4 C s 271 1.845529 10 C s 358 -1.773077 13 C s 14 -1.618135 1 F s 100 1.518638 4 C pz 101 1.452449 4 C s 273 -1.438967 10 C py Vector 249 Occ=0.000000D+00 E= 2.009964D+00 MO Center= 2.4D-02, -7.7D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.009017 10 C s 188 -3.767973 7 C s 101 3.746800 4 C s 97 -2.229168 4 C s 43 -1.853665 2 C s 39 1.369333 2 C s 126 1.313313 5 F s 362 -1.131243 13 C s 445 1.117089 16 F s 100 -1.049328 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028483D+00 MO Center= -4.4D-01, -8.3D-02, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.773947 4 C s 39 4.441942 2 C s 187 2.310253 7 C pz 188 2.010294 7 C s 275 1.536210 10 C s 272 1.500014 10 C px 274 1.437044 10 C pz 93 1.338283 4 C s 184 1.180299 7 C s 242 1.131514 9 F s Vector 251 Occ=0.000000D+00 E= 2.036876D+00 MO Center= 6.1D-01, -1.2D-01, 9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.288557 4 C s 39 -2.943994 2 C s 184 -2.545074 7 C s 358 -2.467310 13 C s 43 -2.448298 2 C s 188 -2.438643 7 C s 97 2.363717 4 C s 360 1.693749 13 C py 449 -1.572027 16 F s 391 1.535038 14 F s Vector 252 Occ=0.000000D+00 E= 2.044040D+00 MO Center= 7.3D-01, -1.9D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.764124 2 C s 184 -2.263001 7 C s 272 1.998608 10 C px 300 -1.943965 11 F s 275 -1.927556 10 C s 362 1.883781 13 C s 329 -1.869868 12 F s 358 1.843867 13 C s 97 1.804359 4 C s 359 -1.653571 13 C px Vector 253 Occ=0.000000D+00 E= 2.054081D+00 MO Center= 7.7D-02, 3.3D-02, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.825913 7 C s 362 -4.435648 13 C s 275 3.155231 10 C s 43 -2.793282 2 C s 39 2.439689 2 C s 184 2.384199 7 C s 358 1.880182 13 C s 333 -1.806356 12 F s 217 -1.628335 8 F s 271 1.573199 10 C s Vector 254 Occ=0.000000D+00 E= 2.063868D+00 MO Center= 6.7D-02, -2.2D-01, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.725410 10 C s 97 -4.105851 4 C s 271 2.997115 10 C s 101 -2.800169 4 C s 188 -2.535833 7 C s 39 1.710415 2 C s 43 1.652541 2 C s 358 -1.536945 13 C s 184 -1.457731 7 C s 362 -1.416553 13 C s Vector 255 Occ=0.000000D+00 E= 2.073620D+00 MO Center= -2.5D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.578166 13 C s 101 4.149410 4 C s 362 -3.704051 13 C s 274 -2.682440 10 C pz 39 2.637090 2 C s 97 -2.497101 4 C s 184 -2.292468 7 C s 271 -1.642267 10 C s 189 1.573177 7 C px 278 1.487147 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086132D+00 MO Center= 7.9D-02, 4.4D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.798169 7 C s 43 -3.955730 2 C s 184 3.396664 7 C s 14 2.436658 1 F s 271 -2.359768 10 C s 39 -2.303971 2 C s 97 2.215065 4 C s 101 2.125755 4 C s 217 -1.610412 8 F s 358 1.520330 13 C s Vector 257 Occ=0.000000D+00 E= 2.091183D+00 MO Center= 5.0D-01, -4.0D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.242184 2 C s 358 5.159655 13 C s 188 -4.835168 7 C s 101 4.127987 4 C s 184 -3.386999 7 C s 97 2.847338 4 C s 35 -1.725780 2 C s 271 -1.702252 10 C s 354 -1.518624 13 C s 43 -1.508490 2 C s Vector 258 Occ=0.000000D+00 E= 2.100449D+00 MO Center= 2.3D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.582543 10 C s 97 3.841313 4 C s 358 2.266735 13 C s 101 -2.050006 4 C s 189 -1.982826 7 C px 213 -1.907356 8 F s 362 -1.741634 13 C s 271 -1.653059 10 C s 304 -1.473234 11 F s 185 1.452082 7 C px Vector 259 Occ=0.000000D+00 E= 2.112470D+00 MO Center= -4.6D-01, -9.7D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.990527 7 C s 101 -6.708627 4 C s 271 -5.936305 10 C s 39 4.406110 2 C s 184 -4.123038 7 C s 275 -2.833705 10 C s 99 -2.386986 4 C py 98 1.992330 4 C px 102 -1.954958 4 C px 41 -1.569105 2 C py Vector 260 Occ=0.000000D+00 E= 2.116685D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.948643 4 C s 39 4.335594 2 C s 184 -3.470292 7 C s 188 -3.060728 7 C s 271 -2.864350 10 C s 101 2.528738 4 C s 130 -1.876223 5 F s 35 -1.642820 2 C s 185 1.268120 7 C px 93 -1.239987 4 C s Vector 261 Occ=0.000000D+00 E= 2.135393D+00 MO Center= -6.0D-01, 4.0D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.614755 4 C s 275 3.893510 10 C s 271 2.752745 10 C s 184 -2.524861 7 C s 188 -2.047396 7 C s 93 -1.840396 4 C s 358 -1.584268 13 C s 126 -1.557111 5 F s 100 1.498243 4 C pz 116 -1.392764 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147708D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.195665 13 C s 184 -6.710569 7 C s 275 -2.918640 10 C s 362 2.760792 13 C s 39 -2.648670 2 C s 274 -2.650989 10 C pz 185 -2.449482 7 C px 354 -2.409070 13 C s 97 -2.192329 4 C s 217 1.888761 8 F s Vector 263 Occ=0.000000D+00 E= 2.181726D+00 MO Center= -5.7D-01, 3.1D-01, -6.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.926832 7 C s 271 -6.458218 10 C s 97 -3.285543 4 C s 188 3.291043 7 C s 358 3.259640 13 C s 329 1.791991 12 F s 246 -1.691747 9 F s 98 -1.553193 4 C px 361 -1.439282 13 C pz 267 1.297806 10 C s Vector 264 Occ=0.000000D+00 E= 2.201902D+00 MO Center= 4.1D-01, 5.7D-02, -4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.790728 10 C s 39 4.985622 2 C s 97 -4.813909 4 C s 333 -3.189555 12 F s 186 -3.041343 7 C py 267 -2.634925 10 C s 275 2.457841 10 C s 273 2.426625 10 C py 362 -1.844390 13 C s 329 -1.830274 12 F s Vector 265 Occ=0.000000D+00 E= 2.221551D+00 MO Center= -6.8D-01, 4.6D-01, -4.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.475283 4 C s 39 -5.148819 2 C s 188 4.016656 7 C s 362 -2.939350 13 C s 43 -2.763632 2 C s 101 2.454279 4 C s 93 -2.166530 4 C s 35 1.898308 2 C s 130 -1.791356 5 F s 217 -1.783111 8 F s Vector 266 Occ=0.000000D+00 E= 2.236502D+00 MO Center= -3.1D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.900864 10 C s 184 -4.194593 7 C s 39 -3.606296 2 C s 101 2.329735 4 C s 304 -2.244303 11 F s 275 2.229524 10 C s 97 1.775281 4 C s 42 -1.604828 2 C pz 362 -1.539819 13 C s 267 -1.462174 10 C s Vector 267 Occ=0.000000D+00 E= 2.280278D+00 MO Center= 1.2D-01, -3.4D-01, 9.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.209767 7 C s 358 -7.604203 13 C s 101 4.560896 4 C s 97 -3.754706 4 C s 180 -3.101086 7 C s 213 -2.399222 8 F s 43 -2.234115 2 C s 217 -2.216767 8 F s 271 2.153602 10 C s 186 -1.999414 7 C py Vector 268 Occ=0.000000D+00 E= 2.293739D+00 MO Center= 6.5D-02, -2.6D-01, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.896971 10 C s 184 -10.452222 7 C s 275 -4.228968 10 C s 187 -3.522850 7 C pz 188 3.145357 7 C s 267 -2.929019 10 C s 43 -2.701745 2 C s 272 -2.412114 10 C px 358 -2.395452 13 C s 180 2.280223 7 C s Vector 269 Occ=0.000000D+00 E= 2.318727D+00 MO Center= 2.4D-01, 6.9D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.404470 10 C s 275 4.760336 10 C s 184 4.058927 7 C s 358 3.273478 13 C s 242 -2.814411 9 F s 39 -2.393128 2 C s 362 -2.036335 13 C s 187 -1.958221 7 C pz 333 -1.920283 12 F s 246 -1.859597 9 F s Vector 270 Occ=0.000000D+00 E= 2.330108D+00 MO Center= -1.4D-01, 4.3D-02, -4.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.042833 7 C s 358 4.966906 13 C s 39 -3.845099 2 C s 272 2.706261 10 C px 100 2.395574 4 C pz 304 -2.295360 11 F s 186 1.836658 7 C py 97 -1.823112 4 C s 246 -1.732648 9 F s 300 -1.686942 11 F s Vector 271 Occ=0.000000D+00 E= 2.337773D+00 MO Center= 3.2D-02, 1.6D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.814297 4 C s 184 -12.117128 7 C s 188 7.521745 7 C s 275 -4.794231 10 C s 101 -4.219722 4 C s 93 -3.172008 4 C s 271 3.036517 10 C s 180 2.891882 7 C s 98 1.853142 4 C px 186 -1.854221 7 C py Vector 272 Occ=0.000000D+00 E= 2.388906D+00 MO Center= 9.5D-02, -4.0D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.643123 10 C s 184 4.977239 7 C s 97 -3.402622 4 C s 101 -2.671230 4 C s 358 -2.646325 13 C s 100 -2.231030 4 C pz 267 -2.138063 10 C s 359 1.865227 13 C px 43 1.853965 2 C s 126 1.618063 5 F s Vector 273 Occ=0.000000D+00 E= 2.413026D+00 MO Center= 3.0D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.287347 7 C s 97 2.287521 4 C s 275 -1.746143 10 C s 101 -1.492756 4 C s 184 -1.377538 7 C s 329 -0.915686 12 F s 360 0.867229 13 C py 271 0.809593 10 C s 391 0.811517 14 F s 93 -0.803217 4 C s Vector 274 Occ=0.000000D+00 E= 2.426027D+00 MO Center= 1.7D-02, 1.9D-02, -1.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.005990 10 C s 358 -4.824071 13 C s 184 -3.396005 7 C s 361 2.001324 13 C pz 272 -1.908573 10 C px 186 -1.778628 7 C py 275 -1.404483 10 C s 329 -1.066855 12 F s 391 1.007512 14 F s 387 0.970238 14 F s Vector 275 Occ=0.000000D+00 E= 2.445128D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.368339 4 C s 184 3.947450 7 C s 271 2.684457 10 C s 159 -1.818302 6 F s 275 1.754778 10 C s 43 -1.595349 2 C s 213 -1.511309 8 F s 100 -1.445673 4 C pz 155 -1.378974 6 F s 101 1.296045 4 C s Vector 276 Occ=0.000000D+00 E= 2.459750D+00 MO Center= -8.2D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.400135 10 C s 188 2.395245 7 C s 97 -2.359461 4 C s 184 -1.971204 7 C s 187 -1.933703 7 C pz 39 -1.684327 2 C s 267 -1.440365 10 C s 273 -1.390241 10 C py 185 -1.363373 7 C px 101 -1.236134 4 C s Vector 277 Occ=0.000000D+00 E= 2.501334D+00 MO Center= 1.0D-01, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.189085 7 C s 39 -3.321417 2 C s 186 1.823375 7 C py 362 1.812914 13 C s 274 1.453607 10 C pz 358 -1.401996 13 C s 101 -1.253434 4 C s 272 1.236871 10 C px 271 1.153340 10 C s 189 -1.117299 7 C px Vector 278 Occ=0.000000D+00 E= 2.525682D+00 MO Center= -1.4D-02, -1.7D-01, 4.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.048454 10 C s 188 2.924475 7 C s 98 2.128053 4 C px 97 2.079667 4 C s 358 2.055539 13 C s 100 -1.999095 4 C pz 43 -1.844654 2 C s 362 -1.793867 13 C s 39 -1.686707 2 C s 304 -1.674419 11 F s Vector 279 Occ=0.000000D+00 E= 2.538911D+00 MO Center= -3.0D-01, 2.9D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.014329 7 C s 100 2.936615 4 C pz 273 -2.644839 10 C py 126 -2.388387 5 F s 42 2.340287 2 C pz 14 -2.048562 1 F s 333 1.997360 12 F s 358 -2.002547 13 C s 159 1.760646 6 F s 10 -1.640613 1 F s Vector 280 Occ=0.000000D+00 E= 2.555234D+00 MO Center= -3.9D-01, 4.0D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.437171 4 C s 184 5.824365 7 C s 358 -4.316423 13 C s 43 -4.037498 2 C s 275 4.007655 10 C s 362 -3.762200 13 C s 271 2.727971 10 C s 217 -2.543904 8 F s 97 2.102867 4 C s 159 -2.029109 6 F s Vector 281 Occ=0.000000D+00 E= 2.572306D+00 MO Center= -2.7D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.182850 10 C s 97 2.387970 4 C s 362 -2.075773 13 C s 358 1.748702 13 C s 273 1.678238 10 C py 14 -1.559384 1 F s 42 1.532421 2 C pz 246 -1.340224 9 F s 187 -1.332815 7 C pz 242 -1.238188 9 F s Vector 282 Occ=0.000000D+00 E= 2.585528D+00 MO Center= 5.6D-01, -2.0D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.331758 7 C s 97 -5.490557 4 C s 271 3.831617 10 C s 360 3.371995 13 C py 387 2.874374 14 F s 272 -2.519643 10 C px 329 -2.481165 12 F s 391 2.412346 14 F s 275 -2.370341 10 C s 362 2.311594 13 C s Vector 283 Occ=0.000000D+00 E= 2.599857D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.283646 13 C px 416 -3.452775 15 F s 39 3.206761 2 C s 275 2.541806 10 C s 420 -2.545445 15 F s 445 2.548611 16 F s 449 2.080917 16 F s 97 -1.960497 4 C s 374 1.817651 13 C dxz 362 -1.802875 13 C s Vector 284 Occ=0.000000D+00 E= 2.633508D+00 MO Center= 5.5D-01, -2.4D-01, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.142031 7 C s 271 -4.938821 10 C s 188 3.215967 7 C s 358 -3.023806 13 C s 275 -2.936931 10 C s 187 2.896979 7 C pz 360 2.764413 13 C py 272 2.454135 10 C px 97 2.356892 4 C s 217 -2.140371 8 F s Vector 285 Occ=0.000000D+00 E= 2.650169D+00 MO Center= 5.6D-01, -1.5D-01, 8.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.994686 7 C s 358 -4.369104 13 C s 97 -3.558094 4 C s 272 -2.851789 10 C px 300 2.807159 11 F s 100 -2.728384 4 C pz 273 2.328821 10 C py 187 2.140418 7 C pz 304 1.890308 11 F s 242 1.870842 9 F s Vector 286 Occ=0.000000D+00 E= 2.652050D+00 MO Center= -1.7D-01, 5.8D-02, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.069096 10 C s 184 -6.759407 7 C s 39 4.558014 2 C s 97 -3.921510 4 C s 186 -2.518260 7 C py 267 -2.358312 10 C s 246 1.967487 9 F s 100 -1.951266 4 C pz 180 1.832506 7 C s 288 -1.819484 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.672071D+00 MO Center= 8.1D-02, -2.3D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.667301 4 C s 271 -3.574543 10 C s 275 -2.442638 10 C s 126 2.293214 5 F s 100 -2.173795 4 C pz 93 -1.938916 4 C s 184 -1.675789 7 C s 155 -1.652136 6 F s 101 1.596705 4 C s 159 -1.424708 6 F s Vector 288 Occ=0.000000D+00 E= 2.683902D+00 MO Center= -2.3D-01, 9.1D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.550246 7 C py 271 -3.202336 10 C s 213 2.848713 8 F s 184 2.524737 7 C s 39 -2.348874 2 C s 100 1.923284 4 C pz 35 1.898736 2 C s 242 -1.897290 9 F s 201 -1.854911 7 C dyy 217 1.797677 8 F s Vector 289 Occ=0.000000D+00 E= 2.699310D+00 MO Center= -4.8D-01, -1.4D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.793270 6 F s 100 2.261518 4 C pz 186 -2.109738 7 C py 93 -1.997629 4 C s 116 -1.833703 4 C dzz 272 1.697942 10 C px 98 1.565984 4 C px 99 1.540091 4 C py 97 1.488717 4 C s 101 1.404756 4 C s Vector 290 Occ=0.000000D+00 E= 2.721608D+00 MO Center= 4.2D-01, -2.9D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.353027 7 C s 97 -5.437453 4 C s 188 -3.649577 7 C s 362 2.833501 13 C s 180 -2.271908 7 C s 187 2.142009 7 C pz 358 -2.010755 13 C s 361 2.017209 13 C pz 201 -1.849882 7 C dyy 300 -1.616268 11 F s Vector 291 Occ=0.000000D+00 E= 2.737015D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.048233 10 C s 184 -4.672112 7 C s 358 -3.009295 13 C s 273 -2.488083 10 C py 126 2.270524 5 F s 187 -2.197934 7 C pz 288 -2.196348 10 C dyy 267 -2.150866 10 C s 329 1.956942 12 F s 242 -1.692570 9 F s Vector 292 Occ=0.000000D+00 E= 2.789630D+00 MO Center= -5.4D-01, 3.6D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.378146 4 C s 39 -5.426052 2 C s 101 -4.711525 4 C s 184 -4.656599 7 C s 185 2.580873 7 C px 466 2.313767 17 H s 99 2.211426 4 C py 43 2.165051 2 C s 41 1.806226 2 C py 271 1.696051 10 C s Vector 293 Occ=0.000000D+00 E= 2.814690D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.129196 10 C s 101 5.680710 4 C s 358 -5.676296 13 C s 275 -5.078290 10 C s 39 5.030128 2 C s 466 -2.779718 17 H s 267 -2.706278 10 C s 97 -2.453862 4 C s 272 -2.424076 10 C px 362 2.362653 13 C s Vector 294 Occ=0.000000D+00 E= 2.826642D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.826857 10 C s 39 3.583895 2 C s 101 3.541037 4 C s 466 -2.581926 17 H s 43 -2.036977 2 C s 57 1.933712 2 C dyz 97 -1.692117 4 C s 187 -1.625489 7 C pz 99 -1.613060 4 C py 242 -1.604761 9 F s Vector 295 Occ=0.000000D+00 E= 2.914853D+00 MO Center= -1.8D-01, -7.7D-02, 9.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.796648 10 C s 271 -5.250373 10 C s 358 4.082771 13 C s 362 -2.932253 13 C s 97 2.887323 4 C s 466 -2.677552 17 H s 185 2.480906 7 C px 354 -2.349084 13 C s 101 -2.313684 4 C s 184 2.161783 7 C s Vector 296 Occ=0.000000D+00 E= 2.939324D+00 MO Center= 3.1D-01, 1.1D-01, 1.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.914400 9 F s 286 2.616832 10 C dxy 186 -2.136590 7 C py 185 -2.118692 7 C px 43 2.049870 2 C s 275 -1.835462 10 C s 203 -1.785856 7 C dzz 466 -1.793251 17 H s 187 1.588347 7 C pz 373 -1.551565 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.982141D+00 MO Center= -1.4D+00, 4.8D-01, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.314500 4 C s 275 -3.652721 10 C s 101 3.100590 4 C s 466 -2.670362 17 H s 40 -2.536347 2 C px 43 -2.526689 2 C s 362 2.009105 13 C s 39 -1.849113 2 C s 358 -1.594432 13 C s 116 -1.526812 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000339D+00 MO Center= -6.6D-01, -3.9D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.214998 4 C s 39 3.882399 2 C s 184 3.472858 7 C s 99 -2.715007 4 C py 112 2.561127 4 C dxy 199 2.016274 7 C dxy 213 2.003823 8 F s 186 1.854974 7 C py 273 1.641957 10 C py 333 -1.637422 12 F s Vector 299 Occ=0.000000D+00 E= 3.047584D+00 MO Center= -8.0D-03, -2.4D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.009214 7 C s 271 -3.137642 10 C s 113 2.291228 4 C dxz 187 2.240585 7 C pz 186 2.192593 7 C py 272 2.064440 10 C px 200 2.004010 7 C dxz 100 -1.850787 4 C pz 180 -1.748841 7 C s 466 -1.626615 17 H s Vector 300 Occ=0.000000D+00 E= 3.118110D+00 MO Center= -1.2D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.840856 7 C s 43 2.765014 2 C s 184 2.329850 7 C s 97 -2.171722 4 C s 274 1.925303 10 C pz 213 1.834705 8 F s 99 1.367759 4 C py 201 -1.365762 7 C dyy 358 -1.370701 13 C s 98 -1.343814 4 C px Vector 301 Occ=0.000000D+00 E= 3.136064D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.693002 2 C s 184 2.200039 7 C s 287 -1.869808 10 C dxz 373 1.759341 13 C dxy 271 -1.684705 10 C s 272 1.659687 10 C px 300 -1.566111 11 F s 376 1.524990 13 C dyz 188 -1.470099 7 C s 374 -1.300514 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.153201D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.938700 7 C s 271 1.954393 10 C s 362 -1.808335 13 C s 329 1.788217 12 F s 273 -1.754411 10 C py 184 -1.664234 7 C s 288 -1.602351 10 C dyy 376 1.545908 13 C dyz 289 1.523169 10 C dyz 275 -1.455145 10 C s Vector 303 Occ=0.000000D+00 E= 3.245760D+00 MO Center= -4.4D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.905456 10 C s 188 2.675378 7 C s 416 2.057363 15 F s 329 1.922622 12 F s 126 -1.886615 5 F s 155 -1.762357 6 F s 185 -1.753509 7 C px 358 -1.756277 13 C s 362 -1.719973 13 C s 445 1.723639 16 F s Vector 304 Occ=0.000000D+00 E= 3.306508D+00 MO Center= -4.9D-01, 7.2D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.973755 7 C s 39 2.273030 2 C s 242 -1.877099 9 F s 101 -1.639737 4 C s 275 -1.427005 10 C s 466 1.415339 17 H s 99 -1.209553 4 C py 246 -1.146629 9 F s 53 -1.073543 2 C dxx 186 1.045522 7 C py Vector 305 Occ=0.000000D+00 E= 3.328617D+00 MO Center= -3.0D-02, -5.9D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.384353 7 C s 300 1.059245 11 F s 155 1.037178 6 F s 272 -1.010888 10 C px 100 1.002544 4 C pz 35 -0.964185 2 C s 101 -0.856865 4 C s 39 0.849156 2 C s 466 0.849506 17 H s 159 0.751902 6 F s Vector 306 Occ=0.000000D+00 E= 3.349092D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.687474 2 C dyz 38 1.423243 2 C pz 68 1.426266 3 F s 55 1.245862 2 C dxz 100 1.236704 4 C pz 42 1.202918 2 C pz 54 -1.063302 2 C dxy 126 -0.868973 5 F s 155 0.811776 6 F s 10 -0.782455 1 F s Vector 307 Occ=0.000000D+00 E= 3.366081D+00 MO Center= -2.4D-01, 1.4D-01, -9.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.584960 7 C s 101 -2.253350 4 C s 39 2.037029 2 C s 57 -1.678996 2 C dyz 10 1.442092 1 F s 100 -1.389600 4 C pz 300 -1.395962 11 F s 98 1.271131 4 C px 387 -1.262608 14 F s 185 1.251782 7 C px Vector 308 Occ=0.000000D+00 E= 3.383286D+00 MO Center= 2.3D-01, 1.4D-01, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.934443 4 C s 275 -2.361663 10 C s 188 -2.078539 7 C s 272 -2.065071 10 C px 39 -1.936404 2 C s 300 1.881489 11 F s 466 -1.549010 17 H s 271 1.526610 10 C s 445 1.220374 16 F s 41 1.156694 2 C py Vector 309 Occ=0.000000D+00 E= 3.398470D+00 MO Center= 2.5D-02, -5.3D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.000126 15 F s 275 1.701868 10 C s 39 -1.618402 2 C s 360 -1.554403 13 C py 188 -1.540121 7 C s 374 -1.477679 13 C dxz 271 -1.359375 10 C s 186 1.235453 7 C py 100 -1.117402 4 C pz 361 -1.111954 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431050D+00 MO Center= 1.1D-01, -6.2D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.152496 4 C s 358 2.557290 13 C s 184 -1.987820 7 C s 466 -1.873807 17 H s 242 -1.620704 9 F s 39 -1.578890 2 C s 387 -1.554154 14 F s 360 -1.465254 13 C py 187 -1.434877 7 C pz 300 -1.336590 11 F s Vector 311 Occ=0.000000D+00 E= 3.456102D+00 MO Center= -3.6D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.475529 4 C s 126 -1.762066 5 F s 39 -1.545339 2 C s 300 -1.534593 11 F s 329 -1.435884 12 F s 213 -1.407133 8 F s 374 1.400515 13 C dxz 274 -1.362943 10 C pz 35 1.335513 2 C s 376 -1.314272 13 C dyz Vector 312 Occ=0.000000D+00 E= 3.460260D+00 MO Center= -1.3D+00, 6.8D-01, -6.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.877861 7 C s 466 -2.261074 17 H s 98 1.860776 4 C px 43 -1.782856 2 C s 41 -1.733220 2 C py 97 1.740286 4 C s 40 -1.502706 2 C px 14 1.279797 1 F s 56 1.177139 2 C dyy 55 1.095701 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465254D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.860360 13 C s 55 1.902709 2 C dxz 155 -1.819160 6 F s 242 -1.616806 9 F s 100 -1.530710 4 C pz 445 -1.468546 16 F s 466 -1.473203 17 H s 202 -1.391183 7 C dyz 42 1.274109 2 C pz 10 -1.212882 1 F s Vector 314 Occ=0.000000D+00 E= 3.483375D+00 MO Center= -1.3D-01, 8.9D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.249266 10 C s 373 2.330728 13 C dxy 101 -2.135621 4 C s 155 1.979709 6 F s 445 1.847907 16 F s 115 -1.558603 4 C dyz 358 -1.508116 13 C s 359 1.501974 13 C px 41 -1.483866 2 C py 362 -1.473074 13 C s Vector 315 Occ=0.000000D+00 E= 3.517560D+00 MO Center= 1.7D-01, -4.5D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.174005 7 C s 101 -4.383664 4 C s 376 -2.465705 13 C dyz 273 -1.782730 10 C py 300 -1.708770 11 F s 358 1.707503 13 C s 272 1.655590 10 C px 374 1.582653 13 C dxz 387 -1.477356 14 F s 391 -1.391203 14 F s Vector 316 Occ=0.000000D+00 E= 3.528448D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.178085 10 C s 374 -2.350005 13 C dxz 362 -2.303410 13 C s 376 -2.039989 13 C dyz 271 1.609948 10 C s 361 -1.596515 13 C pz 267 -1.391674 10 C s 290 -1.368799 10 C dzz 373 1.356916 13 C dxy 97 -1.300934 4 C s Vector 317 Occ=0.000000D+00 E= 3.558651D+00 MO Center= 5.4D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.316758 7 C s 358 4.448384 13 C s 361 -4.414277 13 C pz 275 -4.356824 10 C s 274 -3.523322 10 C pz 271 -2.453607 10 C s 377 1.902522 13 C dzz 272 1.882763 10 C px 287 1.684651 10 C dxz 101 -1.625347 4 C s Vector 318 Occ=0.000000D+00 E= 3.572767D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.613263 4 C s 188 -5.270975 7 C s 99 3.536226 4 C py 54 3.039785 2 C dxy 39 -2.530326 2 C s 41 2.535321 2 C py 275 1.898255 10 C s 43 -1.696379 2 C s 187 -1.435523 7 C pz 114 1.373615 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619388D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.450575 10 C s 185 3.172535 7 C px 187 2.872279 7 C pz 98 2.684930 4 C px 272 2.218662 10 C px 100 1.900828 4 C pz 111 1.803802 4 C dxx 200 1.710562 7 C dxz 97 1.662852 4 C s 274 1.640140 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630220D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.607337 7 C s 39 2.590009 2 C s 185 1.929007 7 C px 43 -1.889252 2 C s 272 1.747704 10 C px 273 -1.637947 10 C py 200 -1.563815 7 C dxz 329 1.505578 12 F s 98 1.466312 4 C px 112 -1.423911 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655484D+00 MO Center= -4.2D-02, -4.7D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.245947 4 C s 43 -3.573722 2 C s 184 -3.291035 7 C s 98 2.681135 4 C px 274 -2.545109 10 C pz 188 -2.528086 7 C s 112 2.461744 4 C dxy 287 2.231855 10 C dxz 186 -2.108756 7 C py 187 -1.979457 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670508D+00 MO Center= -5.9D-01, 3.8D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.146988 4 C s 39 3.828264 2 C s 184 -3.745393 7 C s 40 2.984395 2 C px 43 -2.610671 2 C s 68 -2.318697 3 F s 329 2.142161 12 F s 466 2.004118 17 H s 99 -1.886412 4 C py 36 1.870559 2 C px Vector 323 Occ=0.000000D+00 E= 3.681362D+00 MO Center= -2.4D-01, 7.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.452732 7 C s 101 -2.830293 4 C s 274 2.277873 10 C pz 187 2.176849 7 C pz 287 -2.050284 10 C dxz 126 -2.012764 5 F s 115 -1.972644 4 C dyz 466 1.794363 17 H s 98 -1.672102 4 C px 97 -1.542916 4 C s Vector 324 Occ=0.000000D+00 E= 3.696354D+00 MO Center= 3.2D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.598921 10 C dyz 271 -2.405510 10 C s 97 2.388731 4 C s 185 1.943644 7 C px 115 -1.826937 4 C dyz 287 -1.619954 10 C dxz 113 1.561533 4 C dxz 98 1.528762 4 C px 199 1.383148 7 C dxy 112 1.363418 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703135D+00 MO Center= -2.0D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.017815 4 C s 275 -5.598052 10 C s 112 2.503849 4 C dxy 43 -2.297785 2 C s 186 -2.205370 7 C py 362 2.049382 13 C s 286 -1.770344 10 C dxy 289 -1.750811 10 C dyz 115 1.606270 4 C dyz 246 1.463367 9 F s Vector 326 Occ=0.000000D+00 E= 3.718971D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.134808 7 C s 113 -3.560017 4 C dxz 184 2.698402 7 C s 202 2.147181 7 C dyz 200 -2.050067 7 C dxz 275 -1.851243 10 C s 289 1.608601 10 C dyz 187 1.450567 7 C pz 199 1.413347 7 C dxy 39 -1.249632 2 C s Vector 327 Occ=0.000000D+00 E= 3.794025D+00 MO Center= 1.8D-01, -1.7D-01, -3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.915820 7 C s 275 -5.538098 10 C s 199 -2.791814 7 C dxy 198 -2.680895 7 C dxx 112 -2.327869 4 C dxy 289 2.230171 10 C dyz 290 2.164495 10 C dzz 300 -2.055980 11 F s 329 1.829921 12 F s 200 -1.808231 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822137D+00 MO Center= -5.8D-02, -1.0D-01, -5.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.793483 8 F s 242 -3.764978 9 F s 186 2.774571 7 C py 200 -2.654727 7 C dxz 466 2.220520 17 H s 115 2.200287 4 C dyz 182 2.085601 7 C py 201 -2.025506 7 C dyy 155 -2.012985 6 F s 100 -1.938059 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883084D+00 MO Center= -1.2D-01, -9.6D-03, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.714118 2 C s 466 2.346211 17 H s 40 2.208783 2 C px 185 -2.051000 7 C px 242 1.976922 9 F s 358 -1.893278 13 C s 213 -1.796178 8 F s 126 1.742619 5 F s 99 -1.733477 4 C py 274 1.741789 10 C pz Vector 330 Occ=0.000000D+00 E= 3.949608D+00 MO Center= -6.6D-01, 3.1D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.274481 13 C s 275 -3.161761 10 C s 43 2.998609 2 C s 188 -3.001193 7 C s 466 2.555739 17 H s 155 2.538051 6 F s 416 2.484204 15 F s 126 -2.269471 5 F s 445 -2.277290 16 F s 359 -2.120135 13 C px Vector 331 Occ=0.000000D+00 E= 4.001152D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.245092 3 F s 10 -4.266108 1 F s 275 -3.505338 10 C s 14 2.506020 1 F s 72 -2.415070 3 F s 362 2.377345 13 C s 329 -1.935589 12 F s 155 -1.874992 6 F s 271 1.849961 10 C s 38 1.781408 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036826D+00 MO Center= 2.0D-01, -6.3D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.555960 14 F s 445 -5.413247 16 F s 101 -4.684280 4 C s 275 -3.212047 10 C s 188 2.848459 7 C s 43 2.741651 2 C s 360 2.338293 13 C py 356 2.315475 13 C py 389 2.296838 14 F py 126 -2.056064 5 F s Vector 333 Occ=0.000000D+00 E= 4.048144D+00 MO Center= -1.3D+00, 6.8D-01, -3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.840571 15 F s 10 3.255247 1 F s 271 -3.125256 10 C s 42 -3.020555 2 C pz 387 -2.082437 14 F s 188 -2.043635 7 C s 101 1.906482 4 C s 68 -1.696249 3 F s 445 -1.656084 16 F s 72 -1.495948 3 F s Vector 334 Occ=0.000000D+00 E= 4.052309D+00 MO Center= -3.2D-02, 3.4D-01, 9.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.902288 15 F s 445 -3.382470 16 F s 68 2.710047 3 F s 184 -2.709081 7 C s 358 -2.198816 13 C s 300 2.165622 11 F s 42 1.850396 2 C pz 387 -1.785954 14 F s 433 -1.542447 15 F dyy 359 -1.520487 13 C px Vector 335 Occ=0.000000D+00 E= 4.101522D+00 MO Center= -5.5D-01, -1.7D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.039024 10 C s 155 4.737786 6 F s 126 -4.116573 5 F s 329 -3.924924 12 F s 362 3.255621 13 C s 97 -3.219660 4 C s 213 3.221314 8 F s 188 3.078792 7 C s 300 2.218047 11 F s 130 1.863480 5 F s Vector 336 Occ=0.000000D+00 E= 4.118656D+00 MO Center= 2.8D-02, 2.9D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.526041 4 C s 242 -5.084863 9 F s 43 -4.075840 2 C s 188 -3.675219 7 C s 416 3.472895 15 F s 68 -3.028740 3 F s 97 -2.994256 4 C s 300 -2.888605 11 F s 10 -2.832932 1 F s 329 2.837800 12 F s Vector 337 Occ=0.000000D+00 E= 4.127615D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.713880 2 C s 184 3.343360 7 C s 155 -2.257691 6 F s 101 1.749838 4 C s 199 -1.707906 7 C dxy 53 -1.573638 2 C dxx 35 -1.526150 2 C s 97 -1.531003 4 C s 112 -1.394764 4 C dxy 40 1.295962 2 C px Vector 338 Occ=0.000000D+00 E= 4.140484D+00 MO Center= 4.7D-01, -6.7D-02, 6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.126598 7 C s 275 -5.115742 10 C s 300 -4.006028 11 F s 416 3.775312 15 F s 358 -3.604617 13 C s 39 -3.325185 2 C s 445 3.170202 16 F s 101 -3.116757 4 C s 213 3.118361 8 F s 10 3.044894 1 F s Vector 339 Occ=0.000000D+00 E= 4.187960D+00 MO Center= 2.1D-01, -1.8D-01, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.981106 11 F s 155 -5.106714 6 F s 101 -4.114939 4 C s 387 3.540296 14 F s 68 -3.109232 3 F s 275 3.027201 10 C s 126 2.970698 5 F s 329 -2.525613 12 F s 100 -2.409351 4 C pz 272 -2.291646 10 C px Vector 340 Occ=0.000000D+00 E= 4.227345D+00 MO Center= 1.9D-01, -2.0D-01, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.049417 9 F s 213 -4.584602 8 F s 358 -4.367641 13 C s 97 -4.036133 4 C s 43 -3.691336 2 C s 445 3.493810 16 F s 10 -3.010374 1 F s 101 2.859328 4 C s 387 2.609017 14 F s 39 2.393593 2 C s Vector 341 Occ=0.000000D+00 E= 4.254686D+00 MO Center= 3.3D-01, 1.9D-01, -1.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.382671 10 C s 68 -4.053612 3 F s 329 -3.881948 12 F s 101 -3.842110 4 C s 300 -3.781393 11 F s 155 -3.715752 6 F s 10 -3.481885 1 F s 39 2.776663 2 C s 97 2.657523 4 C s 213 -2.189691 8 F s Vector 342 Occ=0.000000D+00 E= 4.276098D+00 MO Center= 3.1D-01, -1.9D-01, 6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.072499 7 C s 97 -3.664905 4 C s 445 3.228608 16 F s 387 2.693122 14 F s 213 -2.590403 8 F s 275 -2.603257 10 C s 362 2.478023 13 C s 10 1.881959 1 F s 358 -1.812995 13 C s 130 1.740388 5 F s Vector 343 Occ=0.000000D+00 E= 4.285403D+00 MO Center= -3.6D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.199462 4 C s 97 3.225163 4 C s 329 3.032437 12 F s 184 -2.684173 7 C s 126 -2.406142 5 F s 271 -2.110617 10 C s 43 -2.045091 2 C s 188 -1.712065 7 C s 10 -1.445602 1 F s 39 -1.434700 2 C s Vector 344 Occ=0.000000D+00 E= 4.313608D+00 MO Center= -1.0D-01, -5.2D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.542501 4 C s 126 6.201077 5 F s 184 -5.903100 7 C s 43 -5.112989 2 C s 213 4.394340 8 F s 271 4.155264 10 C s 97 -3.893011 4 C s 329 -3.749665 12 F s 155 3.308859 6 F s 188 -3.189307 7 C s Vector 345 Occ=0.000000D+00 E= 4.322646D+00 MO Center= -1.7D-01, 7.4D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.129428 10 C s 329 4.279886 12 F s 362 -4.232099 13 C s 242 3.988972 9 F s 271 -3.205123 10 C s 300 2.615418 11 F s 184 -2.552000 7 C s 126 -2.417606 5 F s 445 2.052943 16 F s 97 1.968136 4 C s Vector 346 Occ=0.000000D+00 E= 4.329253D+00 MO Center= -3.6D-02, -2.0D-01, 8.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.144780 7 C s 184 -7.812520 7 C s 275 -6.046923 10 C s 101 -5.145220 4 C s 242 4.978352 9 F s 213 3.581650 8 F s 10 -3.284502 1 F s 445 -3.143736 16 F s 155 2.290940 6 F s 191 1.891719 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356317D+00 MO Center= 1.7D-01, -1.1D-01, -3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.874150 4 C s 275 -12.889273 10 C s 362 8.723984 13 C s 43 -8.444792 2 C s 188 -3.572205 7 C s 103 3.143693 4 C py 300 -3.021887 11 F s 126 2.888230 5 F s 304 2.730798 11 F s 155 2.600393 6 F s Vector 348 Occ=0.000000D+00 E= 4.368615D+00 MO Center= 4.1D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.669807 7 C s 275 -12.076775 10 C s 101 -11.817922 4 C s 213 5.029765 8 F s 217 -3.276223 8 F s 242 3.096410 9 F s 191 2.882381 7 C pz 271 -2.808227 10 C s 102 -2.657675 4 C px 246 -2.485962 9 F s Vector 349 Occ=0.000000D+00 E= 4.380685D+00 MO Center= 3.4D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.658736 7 C s 275 -4.096638 10 C s 271 3.693958 10 C s 300 -3.571794 11 F s 213 -2.926979 8 F s 242 2.897396 9 F s 97 -2.703806 4 C s 449 2.554681 16 F s 445 -2.525914 16 F s 101 2.228108 4 C s Vector 350 Occ=0.000000D+00 E= 4.406628D+00 MO Center= -6.3D-02, -1.2D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.192680 10 C s 362 -4.267154 13 C s 242 -3.713606 9 F s 271 3.133249 10 C s 358 -2.970705 13 C s 188 2.699536 7 C s 43 -2.621874 2 C s 184 2.394875 7 C s 126 -2.319775 5 F s 217 -2.196222 8 F s Vector 351 Occ=0.000000D+00 E= 4.418159D+00 MO Center= -6.2D-01, 2.8D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.198957 4 C s 43 -6.358816 2 C s 275 -5.926080 10 C s 97 3.554408 4 C s 188 3.042142 7 C s 329 -2.681220 12 F s 126 2.572689 5 F s 130 -2.550900 5 F s 39 -2.372506 2 C s 213 -2.115695 8 F s Vector 352 Occ=0.000000D+00 E= 4.429523D+00 MO Center= 5.3D-02, 3.1D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.271139 10 C s 362 -6.116040 13 C s 329 5.646321 12 F s 101 4.325706 4 C s 126 4.302413 5 F s 333 -4.135724 12 F s 43 -4.059449 2 C s 130 -3.377104 5 F s 184 -3.385571 7 C s 213 2.347160 8 F s Vector 353 Occ=0.000000D+00 E= 4.477749D+00 MO Center= -2.7D-01, 1.1D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.294086 2 C s 101 -2.447601 4 C s 271 -1.960950 10 C s 213 1.905392 8 F s 97 1.842323 4 C s 362 -1.731917 13 C s 39 1.695731 2 C s 181 -1.664408 7 C px 184 -1.663660 7 C s 358 -1.628140 13 C s Vector 354 Occ=0.000000D+00 E= 4.860710D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.776932 4 C s 43 -5.644245 2 C s 188 -2.586626 7 C s 184 1.514563 7 C s 36 -1.415092 2 C px 275 -1.402797 10 C s 103 1.366843 4 C py 467 1.348308 17 H s 469 -1.203445 17 H px 97 -1.023673 4 C s Vector 355 Occ=0.000000D+00 E= 6.303434D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.090810 7 C s 101 -2.265755 4 C s 278 1.996588 10 C pz 362 -1.823972 13 C s 43 1.329409 2 C s 275 -1.299512 10 C s 190 0.946773 7 C py 384 0.872638 14 F px 271 0.846350 10 C s 380 -0.702935 14 F px Vector 356 Occ=0.000000D+00 E= 6.311611D+00 MO Center= 2.9D-01, -5.0D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.825704 7 C s 275 -1.658737 10 C s 43 -1.339935 2 C s 103 0.868031 4 C py 189 -0.828770 7 C px 213 0.757840 8 F s 362 0.661589 13 C s 414 0.638213 15 F py 187 -0.632684 7 C pz 273 -0.619391 10 C py Vector 357 Occ=0.000000D+00 E= 6.323088D+00 MO Center= -4.8D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.992136 7 C s 43 2.806252 2 C s 39 2.024309 2 C s 97 -1.558501 4 C s 101 -1.100156 4 C s 14 -0.870604 1 F s 67 0.837397 3 F pz 275 0.836961 10 C s 362 0.838274 13 C s 103 -0.770734 4 C py Vector 358 Occ=0.000000D+00 E= 6.332500D+00 MO Center= -3.4D-01, 2.4D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.840306 2 C s 184 -1.023001 7 C s 43 0.773533 2 C s 72 -0.774872 3 F s 443 -0.723615 16 F py 41 0.647589 2 C py 188 -0.645100 7 C s 439 0.578438 16 F py 35 -0.571483 2 C s 414 0.538660 15 F py Vector 359 Occ=0.000000D+00 E= 6.334550D+00 MO Center= 5.8D-01, -3.5D-02, 1.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.230971 10 C s 362 -2.383220 13 C s 43 -1.593234 2 C s 97 -1.586685 4 C s 360 -1.166653 13 C py 391 -1.009698 14 F s 189 -0.997551 7 C px 449 0.894507 16 F s 414 -0.869014 15 F py 277 -0.784194 10 C py Vector 360 Occ=0.000000D+00 E= 6.343243D+00 MO Center= 5.2D-02, 1.3D-01, 4.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.283031 7 C s 275 -2.285342 10 C s 39 -2.215056 2 C s 43 -1.948569 2 C s 102 -1.171716 4 C px 278 1.138450 10 C pz 101 -1.104390 4 C s 184 1.062208 7 C s 276 0.760658 10 C px 35 0.637047 2 C s Vector 361 Occ=0.000000D+00 E= 6.354453D+00 MO Center= 4.0D-01, 1.1D-01, 9.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.637642 10 C s 362 -3.069202 13 C s 188 -2.814363 7 C s 358 -2.469596 13 C s 101 2.066944 4 C s 184 1.451990 7 C s 43 -1.432391 2 C s 39 -0.936716 2 C s 365 0.914741 13 C pz 449 0.874135 16 F s Vector 362 Occ=0.000000D+00 E= 6.365852D+00 MO Center= -5.7D-01, 4.2D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.247579 10 C s 101 -3.781203 4 C s 189 -3.017376 7 C px 278 -1.840277 10 C pz 191 -1.803135 7 C pz 102 -1.512121 4 C px 188 -1.247207 7 C s 358 1.231632 13 C s 97 1.216528 4 C s 39 -1.173425 2 C s Vector 363 Occ=0.000000D+00 E= 6.380615D+00 MO Center= 1.4D-01, 1.1D-01, 7.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.514696 4 C s 188 -3.750419 7 C s 102 1.606256 4 C px 189 1.268075 7 C px 358 1.144429 13 C s 43 -1.019785 2 C s 184 0.969144 7 C s 39 0.780636 2 C s 97 -0.758887 4 C s 159 -0.727535 6 F s Vector 364 Occ=0.000000D+00 E= 6.397585D+00 MO Center= -1.8D-01, 2.3D-01, 7.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.202141 10 C s 101 -2.423764 4 C s 188 -1.595182 7 C s 449 -1.140348 16 F s 359 -1.020047 13 C px 191 -0.973681 7 C pz 358 0.940639 13 C s 271 -0.922901 10 C s 189 -0.838409 7 C px 362 -0.800752 13 C s Vector 365 Occ=0.000000D+00 E= 6.399580D+00 MO Center= 4.4D-01, -6.6D-02, 1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.336323 4 C s 188 -2.570380 7 C s 97 -1.999311 4 C s 362 -1.888975 13 C s 39 1.790545 2 C s 358 -1.208299 13 C s 275 1.092548 10 C s 391 0.971185 14 F s 272 -0.899442 10 C px 184 0.837569 7 C s Vector 366 Occ=0.000000D+00 E= 6.404635D+00 MO Center= 2.6D-01, 6.9D-02, 8.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.254447 7 C s 101 3.187499 4 C s 275 2.384369 10 C s 271 -1.551744 10 C s 362 -1.493312 13 C s 43 -1.139852 2 C s 360 -1.052564 13 C py 189 0.924540 7 C px 391 -0.785382 14 F s 102 0.764586 4 C px Vector 367 Occ=0.000000D+00 E= 6.411115D+00 MO Center= -2.0D-01, -7.5D-02, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.319488 13 C s 101 2.226055 4 C s 275 1.975997 10 C s 188 -1.874377 7 C s 271 -1.817286 10 C s 43 -1.133790 2 C s 354 -0.917533 13 C s 420 -0.818954 15 F s 391 -0.758360 14 F s 39 0.686922 2 C s Vector 368 Occ=0.000000D+00 E= 6.415675D+00 MO Center= 2.1D-01, -4.7D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.451242 10 C s 101 1.912511 4 C s 188 -1.647157 7 C s 184 -1.011604 7 C s 43 -0.980689 2 C s 217 -0.969116 8 F s 362 -0.909690 13 C s 186 -0.849247 7 C py 187 -0.850225 7 C pz 210 0.851284 8 F px Vector 369 Occ=0.000000D+00 E= 6.423122D+00 MO Center= -3.6D-01, -2.6D-01, -7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.990100 4 C s 188 -2.704666 7 C s 102 1.528404 4 C px 43 -1.033822 2 C s 362 -0.974889 13 C s 189 0.896477 7 C px 271 -0.878707 10 C s 130 -0.836971 5 F s 152 -0.829938 6 F px 275 0.779752 10 C s Vector 370 Occ=0.000000D+00 E= 6.435739D+00 MO Center= 3.0D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.099098 7 C s 362 -1.969568 13 C s 101 1.594946 4 C s 43 -1.490346 2 C s 184 -1.383763 7 C s 333 -1.352150 12 F s 273 1.207729 10 C py 100 1.156876 4 C pz 130 -1.155403 5 F s 275 1.100376 10 C s Vector 371 Occ=0.000000D+00 E= 6.446355D+00 MO Center= 2.4D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.452869 7 C s 275 -3.465326 10 C s 97 1.718974 4 C s 101 -1.675932 4 C s 271 1.678422 10 C s 362 1.198813 13 C s 187 -1.191630 7 C pz 358 -1.087331 13 C s 217 -1.076303 8 F s 186 -1.022891 7 C py Vector 372 Occ=0.000000D+00 E= 6.456962D+00 MO Center= 5.8D-01, -3.5D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.975099 13 C s 362 1.563520 13 C s 354 -1.226698 13 C s 333 -1.200272 12 F s 272 1.172677 10 C px 275 1.174003 10 C s 246 -1.156170 9 F s 449 -1.133664 16 F s 242 -1.043615 9 F s 186 0.986909 7 C py Vector 373 Occ=0.000000D+00 E= 6.463741D+00 MO Center= 1.1D-02, 2.8D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.149590 4 C s 43 -3.041591 2 C s 39 2.200788 2 C s 362 2.023690 13 C s 275 -1.921032 10 C s 103 1.549147 4 C py 97 -1.528464 4 C s 271 1.271175 10 C s 99 -1.143394 4 C py 278 -1.014553 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505231D+00 MO Center= -6.3D-01, 1.7D-01, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.560565 4 C s 188 -4.078277 7 C s 275 3.634875 10 C s 184 2.366889 7 C s 362 -1.828459 13 C s 43 -1.431538 2 C s 445 1.309466 16 F s 272 1.125429 10 C px 155 -1.072570 6 F s 102 1.056018 4 C px Vector 375 Occ=0.000000D+00 E= 6.516662D+00 MO Center= -8.2D-01, -3.2D-01, 1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.287301 7 C s 101 -4.684470 4 C s 275 -3.249868 10 C s 97 2.998865 4 C s 184 -2.925875 7 C s 271 2.307591 10 C s 39 -2.252040 2 C s 191 1.121230 7 C pz 358 -1.123187 13 C s 189 -1.059895 7 C px Vector 376 Occ=0.000000D+00 E= 6.529468D+00 MO Center= 7.5D-01, 1.1D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.184334 7 C s 275 -2.105085 10 C s 97 1.576512 4 C s 101 1.394569 4 C s 159 -1.275416 6 F s 186 -1.229498 7 C py 185 -1.147810 7 C px 217 -1.121134 8 F s 43 -1.029184 2 C s 271 1.010331 10 C s Vector 377 Occ=0.000000D+00 E= 6.543637D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.440663 4 C s 43 -3.240019 2 C s 188 3.241498 7 C s 362 -3.214699 13 C s 97 3.041426 4 C s 275 2.308920 10 C s 217 -2.094930 8 F s 130 -1.840712 5 F s 39 1.494127 2 C s 126 -1.475748 5 F s Vector 378 Occ=0.000000D+00 E= 6.559601D+00 MO Center= 6.9D-01, -1.5D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.819067 10 C s 362 -5.448592 13 C s 184 3.206912 7 C s 188 2.765790 7 C s 246 -1.844622 9 F s 278 1.821842 10 C pz 271 1.786194 10 C s 333 -1.706423 12 F s 242 -1.581853 9 F s 187 -1.497574 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575579D+00 MO Center= -4.9D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.492767 7 C s 188 -3.510013 7 C s 97 3.464224 4 C s 101 3.007428 4 C s 271 -2.853593 10 C s 275 -2.470664 10 C s 189 1.850652 7 C px 39 1.803911 2 C s 304 1.561209 11 F s 43 1.409481 2 C s Vector 380 Occ=0.000000D+00 E= 6.582810D+00 MO Center= 1.2D+00, -2.9D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.899656 10 C s 188 -7.394133 7 C s 271 4.989935 10 C s 184 -4.180503 7 C s 101 3.453341 4 C s 362 -2.986181 13 C s 333 -1.598253 12 F s 304 -1.585028 11 F s 267 -1.398909 10 C s 191 -1.131568 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618788D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.270877 4 C s 43 -5.341419 2 C s 39 -4.866804 2 C s 97 3.967425 4 C s 103 1.390413 4 C py 358 1.219813 13 C s 14 1.191766 1 F s 35 1.109394 2 C s 186 1.088087 7 C py 184 1.047354 7 C s Vector 382 Occ=0.000000D+00 E= 6.741496D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.246275 7 C s 275 -1.942099 10 C s 271 -1.556016 10 C s 184 1.490137 7 C s 101 1.466885 4 C s 97 1.233022 4 C s 43 -1.226114 2 C s 9 1.001629 1 F pz 39 -0.939939 2 C s 5 -0.743787 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782926D+00 MO Center= 6.0D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.557660 4 C s 385 -1.118947 14 F py 97 1.066682 4 C s 188 -0.986667 7 C s 360 0.844047 13 C py 381 0.826148 14 F py 356 -0.675535 13 C py 273 -0.655768 10 C py 442 0.641471 16 F px 391 0.637305 14 F s Vector 384 Occ=0.000000D+00 E= 6.819404D+00 MO Center= 2.7D-01, -4.0D-01, -3.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.877090 4 C pz 273 -0.773690 10 C py 211 -0.680510 8 F py 329 0.681455 12 F s 297 -0.650060 11 F px 290 0.640167 10 C dzz 185 -0.622778 7 C px 155 0.589629 6 F s 104 0.567837 4 C pz 327 0.568247 12 F py Vector 385 Occ=0.000000D+00 E= 6.829606D+00 MO Center= 4.9D-01, -5.2D-02, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.971397 7 C s 188 1.963471 7 C s 358 -1.392432 13 C s 362 -1.188797 13 C s 442 -0.980439 16 F px 101 -0.950873 4 C s 180 -0.936741 7 C s 271 0.896618 10 C s 186 -0.879098 7 C py 355 -0.863053 13 C px Vector 386 Occ=0.000000D+00 E= 6.876602D+00 MO Center= -4.4D-02, -5.8D-02, -2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.822940 7 C s 101 -2.890925 4 C s 275 -2.346167 10 C s 43 1.031935 2 C s 184 0.934942 7 C s 115 -0.819167 4 C dyz 186 0.683376 7 C py 297 -0.682125 11 F px 200 0.665250 7 C dxz 190 0.651690 7 C py Vector 387 Occ=0.000000D+00 E= 6.936926D+00 MO Center= 5.7D-01, -4.0D-01, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.200658 2 C s 358 -0.996211 13 C s 211 0.910147 8 F py 288 0.747746 10 C dyy 99 0.739999 4 C py 241 -0.733879 9 F pz 327 0.715759 12 F py 362 0.705613 13 C s 190 -0.696483 7 C py 97 0.671987 4 C s Vector 388 Occ=0.000000D+00 E= 8.668555D+00 MO Center= 8.4D-01, -2.3D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.469508 13 C s 271 -9.855017 10 C s 184 3.568454 7 C s 354 3.265714 13 C s 372 -3.035297 13 C dxx 375 -3.043222 13 C dyy 377 -2.983469 13 C dzz 366 -2.487385 13 C dxx 369 -2.485886 13 C dyy 371 -2.442356 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677253D+00 MO Center= -3.3D-02, -3.3D-01, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.339170 7 C s 97 -8.929567 4 C s 358 -4.637334 13 C s 271 -3.682159 10 C s 180 2.799160 7 C s 203 -2.779068 7 C dzz 198 -2.739452 7 C dxx 201 -2.717776 7 C dyy 39 2.350369 2 C s 195 -2.216550 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700221D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.522107 2 C s 97 -6.389396 4 C s 271 4.649920 10 C s 184 -4.157407 7 C s 35 3.345405 2 C s 53 -2.991573 2 C dxx 58 -2.845583 2 C dzz 56 -2.825196 2 C dyy 358 2.644176 13 C s 101 -2.510325 4 C s Vector 391 Occ=0.000000D+00 E= 8.722178D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.495880 4 C s 271 -5.659172 10 C s 39 5.364096 2 C s 358 -3.501381 13 C s 35 3.199572 2 C s 93 2.697948 4 C s 267 -2.259073 10 C s 101 -2.140389 4 C s 114 -2.029628 4 C dyy 354 -2.033359 13 C s Vector 392 Occ=0.000000D+00 E= 8.772661D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.583998 7 C s 271 6.336434 10 C s 97 4.407298 4 C s 180 3.299306 7 C s 267 3.063048 10 C s 93 2.560103 4 C s 192 -1.942249 7 C dxx 197 -1.920914 7 C dzz 198 -1.922502 7 C dxx 203 -1.896666 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983928D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.542034 4 C s 188 -1.260278 7 C s 275 1.087594 10 C s 397 -0.949805 14 F dxz 39 -0.869699 2 C s 457 0.764294 16 F dyz 271 0.656416 10 C s 428 -0.617809 15 F dyz 426 0.589798 15 F dxz 101 0.534686 4 C s Vector 394 Occ=0.000000D+00 E= 8.992605D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.794752 4 C s 188 0.723767 7 C s 428 -0.726243 15 F dyz 39 -0.603631 2 C s 395 0.550186 14 F dxx 425 0.545671 15 F dxy 400 -0.526372 14 F dzz 251 -0.520907 9 F dxy 223 0.499247 8 F dxz 43 -0.457948 2 C s Vector 395 Occ=0.000000D+00 E= 9.008057D+00 MO Center= -5.6D-02, -2.5D-02, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.170039 7 C s 39 1.146346 2 C s 358 -1.079243 13 C s 184 -0.855467 7 C s 457 0.855305 16 F dyz 97 -0.671736 4 C s 454 0.592168 16 F dxy 271 0.586777 10 C s 14 -0.544748 1 F s 425 0.532942 15 F dxy Vector 396 Occ=0.000000D+00 E= 9.009510D+00 MO Center= 4.3D-01, 1.4D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.928787 2 C s 425 0.644584 15 F dxy 78 -0.610328 3 F dxz 312 -0.563674 11 F dyz 184 -0.480918 7 C s 254 0.388168 9 F dyz 358 0.386263 13 C s 428 -0.382099 15 F dyz 329 -0.343539 12 F s 20 -0.333580 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010026D+00 MO Center= -1.1D+00, -2.7D-01, -8.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.228537 7 C s 97 1.159518 4 C s 39 -0.966235 2 C s 101 0.755861 4 C s 136 -0.683382 5 F dxz 138 0.669574 5 F dyz 167 0.618861 6 F dyz 187 -0.551577 7 C pz 184 -0.535082 7 C s 165 -0.487655 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020724D+00 MO Center= 7.8D-01, 1.3D-01, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.204757 13 C s 39 1.179151 2 C s 312 -0.917323 11 F dyz 97 0.849224 4 C s 339 0.844277 12 F dxz 188 0.830788 7 C s 362 -0.738652 13 C s 275 0.556409 10 C s 213 0.547695 8 F s 254 -0.445971 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023974D+00 MO Center= -1.4D-01, -6.3D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.965955 7 C s 101 -0.829975 4 C s 251 0.774313 9 F dxy 126 -0.633564 5 F s 39 -0.610737 2 C s 358 -0.531569 13 C s 271 -0.518889 10 C s 78 0.500699 3 F dxz 275 -0.486015 10 C s 100 0.474040 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025990D+00 MO Center= 1.1D+00, -3.0D-01, 3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.019685 4 C s 223 0.747991 8 F dxz 312 -0.697132 11 F dyz 188 0.587012 7 C s 275 0.585363 10 C s 362 -0.574662 13 C s 425 -0.500159 15 F dxy 426 0.482284 15 F dxz 35 0.476432 2 C s 39 0.441918 2 C s Vector 401 Occ=0.000000D+00 E= 9.067847D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.850059 10 C s 80 0.604417 3 F dyz 362 0.539207 13 C s 77 0.486108 3 F dxy 39 -0.480160 2 C s 101 -0.473402 4 C s 72 0.468510 3 F s 285 -0.463714 10 C dxx 19 -0.458364 1 F dxy 14 -0.444794 1 F s Vector 402 Occ=0.000000D+00 E= 9.082798D+00 MO Center= -3.3D-01, -2.3D-01, -5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.058888 10 C s 358 0.800934 13 C s 135 0.582070 5 F dxy 251 -0.535932 9 F dxy 39 -0.485947 2 C s 164 -0.467129 6 F dxy 267 0.456350 10 C s 362 -0.452787 13 C s 136 0.449640 5 F dxz 187 -0.448976 7 C pz Vector 403 Occ=0.000000D+00 E= 9.087341D+00 MO Center= -8.0D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.189018 10 C s 275 1.031474 10 C s 101 0.763212 4 C s 43 -0.738057 2 C s 77 0.737476 3 F dxy 39 0.597663 2 C s 19 -0.593437 1 F dxy 80 0.591311 3 F dyz 362 -0.559396 13 C s 180 -0.553766 7 C s Vector 404 Occ=0.000000D+00 E= 9.097972D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916128 14 F dxy 397 0.859666 14 F dxz 39 -0.604400 2 C s 180 0.546830 7 C s 454 -0.474362 16 F dxy 402 -0.464437 14 F dxy 403 -0.444739 14 F dxz 271 0.438018 10 C s 428 -0.413344 15 F dyz 184 -0.379401 7 C s Vector 405 Occ=0.000000D+00 E= 9.106132D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.957655 7 C s 39 0.932899 2 C s 455 -0.685035 16 F dxz 101 0.659771 4 C s 275 -0.646443 10 C s 271 -0.562791 10 C s 180 -0.550638 7 C s 362 0.523818 13 C s 339 0.502137 12 F dxz 77 -0.489044 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114192D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.624803 13 C s 97 -0.894671 4 C s 184 0.836502 7 C s 19 0.806979 1 F dxy 180 -0.681056 7 C s 43 0.614676 2 C s 185 -0.519508 7 C px 466 0.488661 17 H s 188 -0.450844 7 C s 333 -0.441720 12 F s Vector 407 Occ=0.000000D+00 E= 9.119156D+00 MO Center= -5.9D-01, 2.6D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.167562 4 C s 19 -0.938882 1 F dxy 164 -0.793988 6 F dxy 362 -0.745880 13 C s 275 0.720067 10 C s 358 -0.671088 13 C s 271 0.541318 10 C s 77 -0.508169 3 F dxy 254 0.503245 9 F dyz 25 0.489398 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126093D+00 MO Center= 6.2D-01, -2.8D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.582446 4 C s 358 -1.486457 13 C s 271 1.337868 10 C s 93 0.671432 4 C s 354 0.618926 13 C s 184 0.589270 7 C s 362 -0.565225 13 C s 189 0.540241 7 C px 372 0.490053 13 C dxx 360 0.473838 13 C py Vector 409 Occ=0.000000D+00 E= 9.133811D+00 MO Center= -2.6D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.276968 10 C s 101 1.070508 4 C s 362 -0.740034 13 C s 338 -0.720081 12 F dxy 188 -0.713898 7 C s 39 -0.624429 2 C s 43 -0.621426 2 C s 97 -0.597166 4 C s 223 -0.506799 8 F dxz 130 0.502290 5 F s Vector 410 Occ=0.000000D+00 E= 9.140505D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.429883 10 C s 186 -0.730837 7 C py 43 0.708204 2 C s 309 -0.709666 11 F dxy 251 0.673379 9 F dxy 252 0.639705 9 F dxz 362 -0.621954 13 C s 225 0.603151 8 F dyz 39 0.591213 2 C s 273 0.527802 10 C py Vector 411 Occ=0.000000D+00 E= 9.148258D+00 MO Center= 4.5D-01, -2.5D-01, 9.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.358161 13 C s 354 -0.890529 13 C s 184 -0.826597 7 C s 97 0.809700 4 C s 271 -0.673261 10 C s 164 -0.636838 6 F dxy 188 0.629218 7 C s 339 -0.586435 12 F dxz 43 -0.577743 2 C s 35 -0.523902 2 C s Vector 412 Occ=0.000000D+00 E= 9.149879D+00 MO Center= -4.2D-01, 3.3D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.243379 4 C s 39 -0.837255 2 C s 77 -0.655485 3 F dxy 43 -0.637964 2 C s 93 -0.625290 4 C s 35 0.584755 2 C s 114 -0.519854 4 C dyy 20 0.506258 1 F dxz 19 -0.471114 1 F dxy 165 -0.429206 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162351D+00 MO Center= -6.1D-01, 7.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.660626 4 C s 39 -1.318944 2 C s 97 1.155324 4 C s 43 -0.685605 2 C s 358 0.647625 13 C s 42 -0.610281 2 C pz 184 0.586921 7 C s 338 -0.579772 12 F dxy 19 -0.557355 1 F dxy 188 -0.534219 7 C s Vector 414 Occ=0.000000D+00 E= 9.173714D+00 MO Center= 2.2D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.858336 10 C s 267 -1.226375 10 C s 275 1.194749 10 C s 39 0.717045 2 C s 333 -0.588152 12 F s 304 -0.562435 11 F s 288 -0.519604 10 C dyy 285 -0.514237 10 C dxx 425 0.485115 15 F dxy 458 0.467253 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183561D+00 MO Center= -3.6D-01, 1.2D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.576913 7 C s 97 -1.390604 4 C s 100 -1.049468 4 C pz 358 -0.921581 13 C s 101 0.797914 4 C s 273 0.709863 10 C py 180 -0.679330 7 C s 188 -0.658013 7 C s 272 -0.598399 10 C px 309 -0.580896 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.187017D+00 MO Center= 1.8D-01, 7.4D-02, -2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.454171 7 C s 271 -1.914320 10 C s 97 -1.496414 4 C s 180 -1.475370 7 C s 201 -0.834535 7 C dyy 198 -0.796166 7 C dxx 203 -0.786165 7 C dzz 272 0.714592 10 C px 339 0.705546 12 F dxz 312 0.677699 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.215992D+00 MO Center= 1.6D-01, -9.6D-03, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.893039 2 C s 358 -1.783458 13 C s 97 1.463709 4 C s 271 -1.435089 10 C s 186 -0.888894 7 C py 275 -0.849175 10 C s 187 0.761192 7 C pz 254 -0.735371 9 F dyz 35 -0.681765 2 C s 53 -0.636776 2 C dxx Vector 418 Occ=0.000000D+00 E= 9.222905D+00 MO Center= 2.6D-01, -6.1D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.911663 10 C s 188 2.346854 7 C s 97 2.229553 4 C s 223 0.988018 8 F dxz 267 -0.895996 10 C s 101 -0.845922 4 C s 155 -0.820759 6 F s 100 -0.722206 4 C pz 275 -0.706456 10 C s 358 -0.700067 13 C s Vector 419 Occ=0.000000D+00 E= 9.225958D+00 MO Center= 5.9D-02, -1.1D-01, 3.0D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.361617 10 C s 97 -1.919312 4 C s 358 -1.508162 13 C s 101 1.191880 4 C s 275 -1.007657 10 C s 267 -0.904196 10 C s 242 0.852691 9 F s 93 0.792204 4 C s 213 -0.777153 8 F s 186 -0.765476 7 C py Vector 420 Occ=0.000000D+00 E= 9.242241D+00 MO Center= 5.1D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.761044 4 C s 271 -1.735178 10 C s 184 -1.703875 7 C s 275 -0.925175 10 C s 457 0.848847 16 F dyz 359 -0.738479 13 C px 399 -0.720423 14 F dyz 420 0.606539 15 F s 180 0.602246 7 C s 429 -0.548231 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259708D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.061561 7 C s 275 0.920258 10 C s 455 0.845805 16 F dxz 428 0.743759 15 F dyz 329 0.683841 12 F s 188 -0.606551 7 C s 396 0.586795 14 F dxy 399 -0.570103 14 F dyz 300 -0.550889 11 F s 454 -0.520031 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299046D+00 MO Center= -9.8D-01, 9.4D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.709377 2 C s 97 1.654139 4 C s 271 -1.138049 10 C s 93 -0.734725 4 C s 78 0.715044 3 F dxz 80 -0.709798 3 F dyz 275 0.692329 10 C s 40 0.654648 2 C px 184 -0.621342 7 C s 20 -0.608907 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307108D+00 MO Center= -1.1D+00, 2.3D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.132205 10 C s 184 -1.567524 7 C s 97 1.210508 4 C s 358 -1.159897 13 C s 20 -0.688700 1 F dxz 267 -0.584697 10 C s 225 0.558418 8 F dyz 180 0.535515 7 C s 19 -0.511863 1 F dxy 167 -0.477998 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318802D+00 MO Center= 1.8D-01, -1.6D-02, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.608265 7 C s 274 0.693585 10 C pz 39 -0.636802 2 C s 341 -0.621605 12 F dyz 271 -0.610723 10 C s 180 -0.568354 7 C s 187 0.551592 7 C pz 97 -0.545885 4 C s 310 -0.527056 11 F dxz 20 0.520281 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340428D+00 MO Center= 4.3D-01, 2.0D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.091049 7 C s 97 -0.989956 4 C s 341 0.900896 12 F dyz 362 -0.620966 13 C s 347 -0.583145 12 F dyz 225 -0.528083 8 F dyz 358 0.527545 13 C s 180 -0.524594 7 C s 310 -0.518816 11 F dxz 101 0.508939 4 C s Vector 426 Occ=0.000000D+00 E= 9.373688D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.245197 7 C s 271 1.604884 10 C s 39 -1.571287 2 C s 358 -1.101108 13 C s 180 -0.981639 7 C s 310 0.848029 11 F dxz 267 -0.790837 10 C s 35 0.648089 2 C s 43 -0.581857 2 C s 316 -0.560739 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427411D+00 MO Center= 7.8D-01, -3.3D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.536691 10 C s 184 -2.144792 7 C s 97 -1.483574 4 C s 39 1.242943 2 C s 267 -1.148956 10 C s 180 1.023449 7 C s 310 -0.733498 11 F dxz 399 -0.671368 14 F dyz 358 0.643310 13 C s 198 0.559240 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431519D+00 MO Center= 4.4D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.372976 10 C s 184 -1.251928 7 C s 101 -1.176418 4 C s 275 0.892349 10 C s 188 0.868577 7 C s 185 0.718349 7 C px 289 0.708541 10 C dyz 267 -0.644313 10 C s 55 0.638949 2 C dxz 341 -0.590704 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456166D+00 MO Center= 7.0D-01, -3.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115709 4 C s 358 1.179468 13 C s 184 -1.126760 7 C s 222 -1.036754 8 F dxy 341 -0.958439 12 F dyz 93 -0.891815 4 C s 271 -0.865951 10 C s 228 0.711543 8 F dxy 347 0.660733 12 F dyz 188 0.606519 7 C s Vector 430 Occ=0.000000D+00 E= 9.514961D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.747764 7 C s 275 -1.244064 10 C s 115 1.112503 4 C dyz 113 -0.840117 4 C dxz 39 -0.725834 2 C s 57 0.692874 2 C dyz 199 0.677662 7 C dxy 271 0.659238 10 C s 200 -0.648306 7 C dxz 55 -0.587583 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549998D+00 MO Center= -7.6D-01, 1.2D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.033367 4 C s 39 -1.946342 2 C s 188 1.931948 7 C s 184 -1.905987 7 C s 101 -1.209163 4 C s 358 -0.986698 13 C s 271 0.916127 10 C s 116 -0.873857 4 C dzz 58 0.769933 2 C dzz 165 -0.773491 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581239D+00 MO Center= 4.4D-01, 4.3D-01, -5.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.864036 10 C s 271 -1.138338 10 C s 358 1.138298 13 C s 101 -1.126463 4 C s 97 0.962895 4 C s 286 -0.858676 10 C dxy 188 -0.853492 7 C s 338 0.832698 12 F dxy 39 -0.744565 2 C s 184 0.726882 7 C s Vector 433 Occ=0.000000D+00 E= 9.604580D+00 MO Center= -1.1D-01, 3.0D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.660518 4 C s 39 -1.224528 2 C s 271 -0.799586 10 C s 338 -0.799727 12 F dxy 286 0.757264 10 C dxy 112 -0.728871 4 C dxy 225 -0.694871 8 F dyz 54 -0.630209 2 C dxy 202 0.629616 7 C dyz 344 0.617493 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607445D+00 MO Center= -3.2D-01, -3.3D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.065585 4 C s 200 1.039180 7 C dxz 113 0.850360 4 C dxz 112 -0.843924 4 C dxy 202 -0.783311 7 C dyz 225 0.746540 8 F dyz 93 -0.731261 4 C s 289 -0.714591 10 C dyz 231 -0.583988 8 F dyz 101 -0.576672 4 C s Vector 435 Occ=0.000000D+00 E= 9.657401D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.323458 13 C s 373 -1.313907 13 C dxy 396 0.932647 14 F dxy 416 0.908279 15 F s 372 -0.848117 13 C dxx 402 -0.747405 14 F dxy 290 0.718248 10 C dzz 287 0.679165 10 C dxz 426 -0.621819 15 F dxz 419 -0.584560 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674306D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.205962 13 C dyz 455 1.017600 16 F dxz 289 0.854726 10 C dyz 399 -0.857248 14 F dyz 461 -0.854677 16 F dxz 445 0.818198 16 F s 387 -0.813786 14 F s 184 0.744012 7 C s 287 -0.729134 10 C dxz 405 0.715973 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737572D+00 MO Center= -6.3D-02, -4.6D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.599133 13 C s 184 2.774125 7 C s 271 -2.366236 10 C s 275 2.236132 10 C s 97 -1.642475 4 C s 39 1.566617 2 C s 362 -1.497742 13 C s 101 -1.323096 4 C s 375 -1.317045 13 C dyy 445 1.246739 16 F s Vector 438 Occ=0.000000D+00 E= 9.756675D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.751863 13 C s 39 -2.912202 2 C s 275 2.071019 10 C s 97 1.484662 4 C s 271 -1.464570 10 C s 362 -1.357292 13 C s 375 -1.329627 13 C dyy 68 -1.268404 3 F s 372 -1.265182 13 C dxx 101 -1.184373 4 C s Vector 439 Occ=0.000000D+00 E= 9.775840D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.063695 1 F s 68 -1.645273 3 F s 101 1.639485 4 C s 42 -1.623847 2 C pz 100 -1.267673 4 C pz 38 -1.147728 2 C pz 22 -1.114727 1 F dyz 57 -1.111393 2 C dyz 188 1.111038 7 C s 43 -1.098963 2 C s Vector 440 Occ=0.000000D+00 E= 9.798144D+00 MO Center= 1.6D-01, -2.4D-01, -3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.893034 10 C s 300 -1.902416 11 F s 362 -1.678866 13 C s 155 -1.645967 6 F s 188 1.628267 7 C s 126 1.459163 5 F s 100 -1.280490 4 C pz 242 -1.242183 9 F s 43 -1.196996 2 C s 304 -1.090904 11 F s Vector 441 Occ=0.000000D+00 E= 9.805195D+00 MO Center= 6.7D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.817426 12 F s 273 -1.973252 10 C py 331 -1.470360 12 F py 126 -1.450831 5 F s 213 -1.346467 8 F s 242 1.304575 9 F s 333 1.271910 12 F s 186 -1.262251 7 C py 100 1.192058 4 C pz 416 1.174251 15 F s Vector 442 Occ=0.000000D+00 E= 9.818701D+00 MO Center= 4.9D-02, -6.0D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.554769 10 C s 126 2.102210 5 F s 300 1.703385 11 F s 416 1.490982 15 F s 100 -1.244125 4 C pz 272 -1.240805 10 C px 184 -1.139479 7 C s 285 -1.141135 10 C dxx 101 -1.034855 4 C s 288 -1.037982 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836216D+00 MO Center= 1.6D-01, -9.4D-01, -8.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.918548 8 F s 186 2.321764 7 C py 271 -1.906880 10 C s 97 1.793916 4 C s 39 -1.778834 2 C s 242 -1.601223 9 F s 215 1.506605 8 F py 155 1.455121 6 F s 101 -1.195786 4 C s 201 -1.192697 7 C dyy Vector 444 Occ=0.000000D+00 E= 9.850661D+00 MO Center= -6.2D-02, -4.6D-01, 5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.777394 4 C s 155 1.781839 6 F s 387 1.783430 14 F s 360 1.593295 13 C py 445 -1.119233 16 F s 68 1.046279 3 F s 300 -1.050533 11 F s 116 -1.044886 4 C dzz 389 1.004263 14 F py 391 0.985359 14 F s Vector 445 Occ=0.000000D+00 E= 9.857886D+00 MO Center= 6.8D-01, -2.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.408267 7 C s 242 2.660790 9 F s 358 -2.126102 13 C s 416 -1.952481 15 F s 187 1.707002 7 C pz 359 1.694272 13 C px 203 -1.365857 7 C dzz 449 1.288979 16 F s 101 -1.271431 4 C s 43 1.237096 2 C s Vector 446 Occ=0.000000D+00 E= 9.868058D+00 MO Center= 4.1D-01, -3.9D-01, 5.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.134014 7 C s 213 -1.700957 8 F s 445 1.681647 16 F s 184 -1.648919 7 C s 271 1.547651 10 C s 242 -1.246006 9 F s 300 1.226279 11 F s 362 -1.087708 13 C s 39 0.997965 2 C s 186 -0.997538 7 C py Vector 447 Occ=0.000000D+00 E= 9.877681D+00 MO Center= 7.3D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.470324 10 C s 97 2.276387 4 C s 275 2.211392 10 C s 300 -1.929444 11 F s 387 -1.797928 14 F s 329 -1.491530 12 F s 155 1.335266 6 F s 285 1.339182 10 C dxx 272 1.290263 10 C px 358 1.285716 13 C s Vector 448 Occ=0.000000D+00 E= 2.298568D+01 MO Center= -8.0D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.443035 10 C s 64 5.377462 3 F s 101 -4.745963 4 C s 6 -4.194445 1 F s 188 4.106851 7 C s 68 3.734896 3 F s 10 -3.015830 1 F s 383 2.913441 14 F s 362 2.663996 13 C s 43 2.411456 2 C s Vector 449 Occ=0.000000D+00 E= 2.302445D+01 MO Center= 1.2D+00, 4.7D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.842562 15 F s 416 5.093497 15 F s 441 -3.750057 16 F s 424 -2.765060 15 F dxx 427 -2.751457 15 F dyy 429 -2.762182 15 F dzz 275 -2.726352 10 C s 445 -2.739596 16 F s 433 -2.340952 15 F dyy 296 2.326870 11 F s Vector 450 Occ=0.000000D+00 E= 2.305827D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.556397 14 F s 101 -5.031803 4 C s 387 4.181261 14 F s 441 -3.402851 16 F s 64 -2.653200 3 F s 6 2.621182 1 F s 445 -2.476195 16 F s 412 -2.333286 15 F s 395 -2.246931 14 F dxx 398 -2.251653 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317027D+01 MO Center= -2.0D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.456254 6 F s 296 4.276018 11 F s 155 4.244663 6 F s 188 -3.482069 7 C s 300 3.314824 11 F s 64 -2.913878 3 F s 101 2.870526 4 C s 122 -2.345173 5 F s 163 -2.215167 6 F dxx 168 -2.219856 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324155D+01 MO Center= 8.2D-02, -3.2D-02, -9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.894834 9 F s 242 4.371597 9 F s 209 -3.841992 8 F s 213 -3.472211 8 F s 6 3.437795 1 F s 43 2.767410 2 C s 10 2.526145 1 F s 64 2.378267 3 F s 250 -2.025139 9 F dxx 253 -2.023538 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327210D+01 MO Center= 3.2D-01, 2.6D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.568503 11 F s 300 4.015195 11 F s 64 3.323403 3 F s 325 -3.138474 12 F s 329 -2.770186 12 F s 68 2.657688 3 F s 43 2.641037 2 C s 122 2.617668 5 F s 151 -2.574422 6 F s 126 2.486235 5 F s Vector 454 Occ=0.000000D+00 E= 2.330294D+01 MO Center= -2.2D-01, -1.1D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.966098 1 F s 275 -3.491703 10 C s 383 3.500470 14 F s 209 3.421777 8 F s 10 3.376868 1 F s 441 3.168046 16 F s 213 3.088807 8 F s 387 2.859545 14 F s 362 2.654330 13 C s 445 2.559451 16 F s Vector 455 Occ=0.000000D+00 E= 2.337473D+01 MO Center= 8.4D-03, -8.4D-02, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.824702 16 F s 445 4.020608 16 F s 238 3.404825 9 F s 383 3.188613 14 F s 242 3.150090 9 F s 6 -2.990315 1 F s 387 2.681567 14 F s 362 2.657004 13 C s 10 -2.377800 1 F s 209 -2.281644 8 F s Vector 456 Occ=0.000000D+00 E= 2.348542D+01 MO Center= -2.4D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.572160 7 C s 101 -10.563345 4 C s 275 -7.684089 10 C s 209 4.158735 8 F s 122 -3.995564 5 F s 238 3.735465 9 F s 126 -3.491811 5 F s 213 3.461780 8 F s 242 3.041503 9 F s 325 -2.813607 12 F s Vector 457 Occ=0.000000D+00 E= 2.351805D+01 MO Center= -3.3D-01, -2.0D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.825090 4 C s 275 -10.816762 10 C s 43 -6.639924 2 C s 122 5.055264 5 F s 126 4.788030 5 F s 362 3.938003 13 C s 325 -3.776727 12 F s 188 3.617722 7 C s 329 -3.515284 12 F s 151 3.118829 6 F s Vector 458 Occ=0.000000D+00 E= 2.355343D+01 MO Center= 6.7D-01, 1.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.175144 10 C s 188 7.121624 7 C s 362 -6.449937 13 C s 325 4.925303 12 F s 329 4.737784 12 F s 184 -3.924209 7 C s 209 3.703116 8 F s 213 3.708130 8 F s 242 3.274720 9 F s 238 3.248584 9 F s Vector 459 Occ=0.000000D+00 E= 3.558695D+01 MO Center= -8.0D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.691668 2 C s 97 6.772928 4 C s 184 6.154580 7 C s 271 3.401924 10 C s 35 3.324397 2 C s 358 3.327941 13 C s 31 -3.007668 2 C s 93 2.287118 4 C s 56 -2.267061 2 C dyy 53 -2.239470 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579053D+01 MO Center= 9.7D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.022404 10 C s 39 -7.877112 2 C s 358 6.282630 13 C s 184 3.740493 7 C s 263 -2.836126 10 C s 97 -2.649611 4 C s 267 2.644368 10 C s 290 -2.572792 10 C dzz 31 2.540683 2 C s 354 2.490213 13 C s Vector 461 Occ=0.000000D+00 E= 3.601068D+01 MO Center= -2.7D-01, -7.2D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.222700 13 C s 97 -8.838121 4 C s 39 8.260947 2 C s 184 -3.819418 7 C s 350 -3.049320 13 C s 375 -2.875018 13 C dyy 377 -2.875751 13 C dzz 372 -2.844817 13 C dxx 89 2.532563 4 C s 111 2.445613 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635801D+01 MO Center= -3.2D-01, -1.9D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.693564 4 C s 358 8.227647 13 C s 184 -6.872400 7 C s 39 -5.425641 2 C s 271 -5.182119 10 C s 89 -3.156930 4 C s 116 -3.012686 4 C dzz 114 -2.945149 4 C dyy 111 -2.906911 4 C dxx 93 2.417734 4 C s Vector 463 Occ=0.000000D+00 E= 3.638695D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.284684 7 C s 271 -12.000991 10 C s 358 4.790460 13 C s 39 -3.333175 2 C s 176 -3.228883 7 C s 201 -3.137071 7 C dyy 97 -3.108811 4 C s 198 -3.109013 7 C dxx 203 -3.067037 7 C dzz 263 3.074421 10 C s Vector 464 Occ=0.000000D+00 E= 8.517376D+01 MO Center= -7.9D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928222 10 C s 101 4.136735 4 C s 64 -3.502470 3 F s 188 -3.474494 7 C s 68 -3.399977 3 F s 60 2.843500 3 F s 6 2.691474 1 F s 10 2.679017 1 F s 362 -2.551398 13 C s 2 -2.200861 1 F s Vector 465 Occ=0.000000D+00 E= 8.529577D+01 MO Center= 1.0D+00, 7.5D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.084395 15 F s 412 3.897961 15 F s 275 -3.305850 10 C s 408 -3.188530 15 F s 445 -2.644149 16 F s 441 -2.565951 16 F s 188 2.114480 7 C s 437 2.104675 16 F s 407 2.086926 15 F s 300 1.717672 11 F s Vector 466 Occ=0.000000D+00 E= 8.542242D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.180937 4 C s 387 -3.775738 14 F s 383 -3.570825 14 F s 379 2.925445 14 F s 43 -2.187680 2 C s 445 2.063562 16 F s 441 2.030654 16 F s 416 1.998404 15 F s 378 -1.912077 14 F s 412 1.899519 15 F s Vector 467 Occ=0.000000D+00 E= 8.579508D+01 MO Center= -2.4D-01, -2.6D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.758783 6 F s 151 3.415931 6 F s 300 2.892530 11 F s 147 -2.796251 6 F s 296 2.639681 11 F s 188 -2.541291 7 C s 292 -2.159586 11 F s 101 1.962909 4 C s 126 -1.819996 5 F s 146 1.820131 6 F s Vector 468 Occ=0.000000D+00 E= 8.610835D+01 MO Center= -2.1D-01, 3.7D-01, -7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.450388 9 F s 43 3.367968 2 C s 10 2.734746 1 F s 238 2.689952 9 F s 6 2.573793 1 F s 68 2.438014 3 F s 213 -2.389929 8 F s 234 -2.257157 9 F s 64 2.149598 3 F s 2 -2.073909 1 F s Vector 469 Occ=0.000000D+00 E= 8.620759D+01 MO Center= 4.7D-01, 3.7D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.600139 11 F s 296 2.863681 11 F s 329 -2.555281 12 F s 292 -2.385496 11 F s 43 2.370289 2 C s 155 -2.169848 6 F s 126 2.135290 5 F s 325 -2.014791 12 F s 68 1.953518 3 F s 213 1.925290 8 F s Vector 470 Occ=0.000000D+00 E= 8.636034D+01 MO Center= -1.5D-01, -1.9D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.901347 10 C s 213 -3.207681 8 F s 10 -3.128945 1 F s 362 -2.608894 13 C s 6 -2.594505 1 F s 209 -2.480659 8 F s 387 -2.191604 14 F s 2 2.141415 1 F s 205 2.074529 8 F s 188 -2.036173 7 C s Vector 471 Occ=0.000000D+00 E= 8.654646D+01 MO Center= 1.9D-01, -2.2D-01, 8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.965447 16 F s 441 3.375672 16 F s 242 3.144844 9 F s 362 2.932388 13 C s 437 -2.755023 16 F s 387 2.480741 14 F s 238 2.429273 9 F s 188 2.386865 7 C s 383 2.126634 14 F s 234 -2.026590 9 F s Vector 472 Occ=0.000000D+00 E= 8.691986D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.166715 7 C s 101 -10.223302 4 C s 275 -7.575274 10 C s 126 -3.152642 5 F s 213 3.034698 8 F s 209 2.636979 8 F s 122 -2.556139 5 F s 242 2.557512 9 F s 238 2.295768 9 F s 329 -2.168507 12 F s Vector 473 Occ=0.000000D+00 E= 8.706675D+01 MO Center= -2.3D-01, -1.2D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.030378 10 C s 101 10.769361 4 C s 43 -6.167442 2 C s 126 4.266621 5 F s 362 4.118820 13 C s 329 -3.503902 12 F s 122 3.172157 5 F s 188 2.820737 7 C s 325 -2.660329 12 F s 118 -2.644200 5 F s Vector 474 Occ=0.000000D+00 E= 8.722477D+01 MO Center= 5.8D-01, 1.5D-02, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.663905 7 C s 275 5.877697 10 C s 362 -5.836720 13 C s 329 4.137330 12 F s 184 -3.869444 7 C s 213 3.547400 8 F s 242 3.245288 9 F s 325 2.968166 12 F s 43 -2.688060 2 C s 333 -2.553262 12 F s center of mass -------------- x = 0.03724827 y = -0.00430019 z = 0.03323259 moments of inertia (a.u.) ------------------ 3448.733414438597 320.946357500490 -781.075432586284 320.946357500490 3949.475590507722 224.549393106498 -781.075432586284 224.549393106498 2949.028267346383 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680567 -1.144106 -1.144106 1.607646 1 0 1 0 0.112217 -0.278289 -0.278289 0.668795 1 0 0 1 -0.078051 -1.346633 -1.346633 2.615215 2 2 0 0 -60.283595 -449.621652 -449.621652 838.959710 2 1 1 0 -1.540647 79.410546 79.410546 -160.361739 2 1 0 1 1.956615 -189.981289 -189.981289 381.919192 2 0 2 0 -65.687312 -325.055328 -325.055328 584.423344 2 0 1 1 -0.628205 54.938859 54.938859 -110.505924 2 0 0 2 -65.184366 -564.657543 -564.657543 1064.130719 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.998229 3.435395 0.277520 0.000052 0.000035 -0.000000 2 C -3.266868 2.250694 -1.969387 -0.000003 -0.000017 -0.000082 3 F -2.029752 3.584348 -3.762384 -0.000042 -0.000031 -0.000012 4 C -2.227986 -0.471490 -1.831225 0.000008 0.000039 0.000112 5 F -3.438730 -1.670969 0.075350 -0.000029 -0.000004 -0.000063 6 F -2.904013 -1.600651 -4.031425 0.000051 0.000020 -0.000063 7 C 0.672391 -0.947762 -1.552587 -0.000006 -0.000146 0.000095 8 F 0.986359 -3.480620 -1.543792 -0.000003 0.000040 -0.000013 9 F 1.810386 -0.000958 -3.628699 0.000001 0.000031 0.000002 10 C 2.170037 0.143363 0.754361 -0.000022 0.000081 0.000003 11 F 4.581980 -0.625702 0.436846 0.000005 -0.000025 0.000006 12 F 2.106250 2.685364 0.646708 -0.000008 -0.000010 -0.000002 13 C 1.374636 -0.672444 3.469730 0.000022 -0.000039 -0.000046 14 F 1.275467 -3.183853 3.661285 -0.000002 0.000019 -0.000007 15 F 3.094843 0.199477 5.096787 -0.000005 0.000009 0.000002 16 F -0.868605 0.292030 4.087121 -0.000011 0.000003 0.000006 17 H -5.269236 2.149871 -2.447988 -0.000010 -0.000007 0.000063 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.43 | ---------------------------------------- | WALL | 0.01 | 4.47 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -1289.81926638 -8.0D-07 0.00005 0.00001 0.00175 0.00571 398.8 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35166 0.00002 2 Stretch 2 3 1.35162 -0.00003 3 Stretch 2 4 1.54359 -0.00001 4 Stretch 2 17 1.09076 -0.00000 5 Stretch 4 5 1.35325 -0.00003 6 Stretch 4 6 1.35669 0.00003 7 Stretch 4 7 1.56234 -0.00001 8 Stretch 7 8 1.35060 -0.00004 9 Stretch 7 9 1.34932 0.00001 10 Stretch 7 10 1.56582 -0.00003 11 Stretch 10 11 1.35015 0.00001 12 Stretch 10 12 1.34680 -0.00001 13 Stretch 10 13 1.55828 -0.00005 14 Stretch 13 14 1.33387 -0.00002 15 Stretch 13 15 1.33523 0.00000 16 Stretch 13 16 1.33280 0.00001 17 Bend 1 2 3 108.92884 -0.00000 18 Bend 1 2 4 110.71498 0.00001 19 Bend 1 2 17 109.21458 -0.00000 20 Bend 2 4 5 107.72313 -0.00000 21 Bend 2 4 6 106.04910 -0.00001 22 Bend 2 4 7 120.32422 0.00001 23 Bend 3 2 4 110.36656 -0.00000 24 Bend 3 2 17 109.45456 0.00000 25 Bend 4 2 17 108.13947 -0.00000 26 Bend 4 7 8 106.33565 0.00000 27 Bend 4 7 9 107.55932 -0.00001 28 Bend 4 7 10 120.75137 -0.00000 29 Bend 5 4 6 107.96277 0.00001 30 Bend 5 4 7 108.60733 0.00000 31 Bend 6 4 7 105.60377 -0.00001 32 Bend 7 10 11 105.68171 0.00000 33 Bend 7 10 12 108.82280 0.00000 34 Bend 7 10 13 118.68855 -0.00001 35 Bend 8 7 9 108.44533 0.00000 36 Bend 8 7 10 107.51764 0.00001 37 Bend 9 7 10 105.78230 -0.00001 38 Bend 10 13 14 110.89923 -0.00001 39 Bend 10 13 15 108.34428 -0.00000 40 Bend 10 13 16 111.13238 0.00000 41 Bend 11 10 12 108.63211 0.00000 42 Bend 11 10 13 106.65394 -0.00000 43 Bend 12 10 13 107.99532 0.00001 44 Bend 14 13 15 108.79052 0.00000 45 Bend 14 13 16 109.13906 0.00000 46 Bend 15 13 16 108.47018 -0.00000 47 Torsion 1 2 4 5 56.15869 0.00003 48 Torsion 1 2 4 6 171.55214 0.00003 49 Torsion 1 2 4 7 -68.94140 0.00002 50 Torsion 2 4 7 8 -178.63354 0.00001 51 Torsion 2 4 7 9 -62.62086 0.00002 52 Torsion 2 4 7 10 58.72615 0.00000 53 Torsion 3 2 4 5 176.84445 0.00003 54 Torsion 3 2 4 6 -67.76209 0.00002 55 Torsion 3 2 4 7 51.74437 0.00001 56 Torsion 4 7 10 11 179.34695 0.00000 57 Torsion 4 7 10 12 -64.14722 0.00001 58 Torsion 4 7 10 13 59.81199 0.00001 59 Torsion 5 4 2 17 -63.45487 0.00003 60 Torsion 5 4 7 8 56.68237 0.00000 61 Torsion 5 4 7 9 172.69504 0.00000 62 Torsion 5 4 7 10 -65.95795 -0.00001 63 Torsion 6 4 2 17 51.93859 0.00003 64 Torsion 6 4 7 8 -58.90502 -0.00000 65 Torsion 6 4 7 9 57.10766 0.00000 66 Torsion 6 4 7 10 178.45467 -0.00001 67 Torsion 7 4 2 17 171.44504 0.00001 68 Torsion 7 10 13 14 52.46369 -0.00000 69 Torsion 7 10 13 15 171.79535 -0.00000 70 Torsion 7 10 13 16 -69.12684 -0.00000 71 Torsion 8 7 10 11 57.27443 -0.00001 72 Torsion 8 7 10 12 173.78026 -0.00000 73 Torsion 8 7 10 13 -62.26053 0.00000 74 Torsion 9 7 10 11 -58.44694 -0.00001 75 Torsion 9 7 10 12 58.05889 -0.00000 76 Torsion 9 7 10 13 -177.98190 0.00000 77 Torsion 11 10 13 14 -66.56865 0.00000 78 Torsion 11 10 13 15 52.76301 0.00001 79 Torsion 11 10 13 16 171.84083 0.00001 80 Torsion 12 10 13 14 176.82873 -0.00000 81 Torsion 12 10 13 15 -63.83961 -0.00000 82 Torsion 12 10 13 16 55.23821 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 399.1 Time prior to 1st pass: 399.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192656387 -2.78D+03 1.65D-05 6.36D-06 401.0 d= 0,ls=0.0,diis 2 -1289.8192667131 -1.07D-06 1.27D-06 1.70D-07 402.8 d= 0,ls=0.0,diis 3 -1289.8192667085 4.61D-09 6.73D-07 2.94D-07 404.7 Total DFT energy = -1289.819266708459 One electron energy = -4755.461041413215 Coulomb energy = 2119.232906393994 Exchange-Corr. energy = -142.667461388751 Nuclear repulsion energy = 1489.076329699513 Numeric. integr. density = 130.000005086537 Total iterative time = 5.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475967D+01 MO Center= 6.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027507 14 F s Vector 2 Occ=2.000000D+00 E=-2.475962D+01 MO Center= -4.6D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475750D+01 MO Center= 1.6D+00, 1.1D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466894 15 F s 416 0.026398 15 F s 275 -0.026237 10 C s Vector 4 Occ=2.000000D+00 E=-2.475706D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548756 12 F s 321 0.466690 12 F s 275 0.056492 10 C s 329 0.031938 12 F s 362 -0.028452 13 C s Vector 5 Occ=2.000000D+00 E=-2.475599D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057842 4 C s 126 0.031655 5 F s 43 -0.028851 2 C s Vector 6 Occ=2.000000D+00 E=-2.475424D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042207 10 C s 300 0.029771 11 F s Vector 7 Occ=2.000000D+00 E=-2.475313D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052572 7 C s 213 0.031727 8 F s Vector 8 Occ=2.000000D+00 E=-2.475282D+01 MO Center= 9.6D-01, -1.2D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466715 9 F s 188 0.051919 7 C s 242 0.031600 9 F s Vector 9 Occ=2.000000D+00 E=-2.475274D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045500 4 C s 155 0.029540 6 F s Vector 10 Occ=2.000000D+00 E=-2.474126D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548730 1 F s 2 0.466837 1 F s 10 0.027105 1 F s Vector 11 Occ=2.000000D+00 E=-2.474097D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466887 3 F s 68 0.026151 3 F s Vector 12 Occ=2.000000D+00 E=-1.047922D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565581 13 C s 350 0.453211 13 C s 358 0.099997 13 C s 377 -0.026047 13 C dzz 375 -0.025309 13 C dyy 372 -0.025060 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042381D+01 MO Center= 1.1D+00, 5.8D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556582 10 C s 263 0.445904 10 C s 271 0.100763 10 C s 175 0.099896 7 C s 176 0.080120 7 C s 290 -0.027124 10 C dzz 285 -0.025712 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042331D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556559 7 C s 176 0.445830 7 C s 184 0.100220 7 C s 262 -0.099963 10 C s 263 -0.079981 10 C s 198 -0.026461 7 C dxx 203 -0.025907 7 C dzz 201 -0.025345 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041639D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452982 4 C s 97 0.105793 4 C s 111 -0.027048 4 C dxx 114 -0.026851 4 C dyy 116 -0.026236 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039492D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453140 2 C s 39 0.091770 2 C s Vector 17 Occ=2.000000D+00 E=-1.368297D+00 MO Center= 7.1D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280188 16 F s 383 0.276115 14 F s 412 0.274417 15 F s 445 0.216723 16 F s 387 0.214145 14 F s 354 0.210400 13 C s 416 0.207235 15 F s 296 0.097831 11 F s 325 0.098282 12 F s 437 -0.094546 16 F s Vector 18 Occ=2.000000D+00 E=-1.341390D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242165 9 F s 209 0.239351 8 F s 242 0.200552 9 F s 213 0.199222 8 F s 151 0.195568 6 F s 122 0.188473 5 F s 155 0.161718 6 F s 126 0.156160 5 F s 180 0.151278 7 C s 296 0.150282 11 F s Vector 19 Occ=2.000000D+00 E=-1.326576D+00 MO Center= 7.0D-02, 3.9D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263519 12 F s 296 -0.256094 11 F s 122 0.248966 5 F s 151 0.226632 6 F s 329 -0.206065 12 F s 300 -0.201386 11 F s 126 0.196780 5 F s 155 0.181203 6 F s 101 0.142816 4 C s 267 -0.128075 10 C s Vector 20 Occ=2.000000D+00 E=-1.312567D+00 MO Center= 1.4D-01, 1.7D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263931 8 F s 238 0.237745 9 F s 325 -0.216728 12 F s 6 -0.203263 1 F s 213 0.195489 8 F s 64 -0.185053 3 F s 242 0.181883 9 F s 329 -0.158688 12 F s 10 -0.154456 1 F s 296 -0.149453 11 F s Vector 21 Occ=2.000000D+00 E=-1.304649D+00 MO Center= -1.1D+00, 8.9D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.307377 3 F s 6 0.301035 1 F s 68 0.227198 3 F s 10 0.223172 1 F s 122 -0.209198 5 F s 151 -0.171582 6 F s 126 -0.153043 5 F s 238 0.137436 9 F s 35 0.124273 2 C s 155 -0.122316 6 F s Vector 22 Occ=2.000000D+00 E=-1.278923D+00 MO Center= 4.2D-01, -4.2D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394209 16 F s 383 -0.340426 14 F s 445 0.276371 16 F s 387 -0.234061 14 F s 296 -0.177553 11 F s 325 0.151926 12 F s 437 -0.130446 16 F s 300 -0.124916 11 F s 379 0.112425 14 F s 329 0.105476 12 F s Vector 23 Occ=2.000000D+00 E=-1.274100D+00 MO Center= 1.1D+00, -3.1D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471691 15 F s 416 0.329635 15 F s 383 -0.277837 14 F s 387 -0.199069 14 F s 441 -0.168327 16 F s 408 -0.155682 15 F s 445 -0.118997 16 F s 275 -0.107730 10 C s 407 -0.101177 15 F s 379 0.091974 14 F s Vector 24 Occ=2.000000D+00 E=-1.268521D+00 MO Center= -1.7D-01, -6.0D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278607 6 F s 209 -0.259465 8 F s 238 0.233668 9 F s 122 -0.229978 5 F s 155 0.208688 6 F s 213 -0.193176 8 F s 242 0.177312 9 F s 126 -0.169202 5 F s 296 -0.155796 11 F s 325 0.139901 12 F s Vector 25 Occ=2.000000D+00 E=-1.264775D+00 MO Center= 5.3D-01, 2.3D-02, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.327219 11 F s 325 -0.286436 12 F s 300 0.234511 11 F s 151 0.223433 6 F s 329 -0.207653 12 F s 122 -0.199772 5 F s 441 0.184660 16 F s 155 0.152416 6 F s 126 -0.142633 5 F s 445 0.131725 16 F s Vector 26 Occ=2.000000D+00 E=-1.261125D+00 MO Center= 2.5D-01, -5.8D-01, -9.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.325362 9 F s 209 0.319148 8 F s 242 -0.237368 9 F s 213 0.234358 8 F s 122 -0.209360 5 F s 151 0.191588 6 F s 325 0.171363 12 F s 126 -0.155577 5 F s 296 -0.148489 11 F s 155 0.141691 6 F s Vector 27 Occ=2.000000D+00 E=-1.249140D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399681 3 F s 6 0.394494 1 F s 10 0.275327 1 F s 68 -0.276431 3 F s 151 0.133779 6 F s 60 0.131637 3 F s 2 -0.130099 1 F s 122 -0.128499 5 F s 155 0.098303 6 F s 126 -0.097186 5 F s Vector 28 Occ=2.000000D+00 E=-8.603992D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288382 7 C s 267 0.266461 10 C s 93 0.242802 4 C s 275 -0.196688 10 C s 101 -0.151708 4 C s 43 0.148699 2 C s 362 0.148708 13 C s 354 0.136523 13 C s 209 -0.121468 8 F s 35 0.120389 2 C s Vector 29 Occ=2.000000D+00 E=-8.216359D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275133 4 C s 267 -0.253700 10 C s 35 0.240945 2 C s 354 -0.218699 13 C s 101 -0.182874 4 C s 275 0.176194 10 C s 151 -0.119817 6 F s 296 0.108182 11 F s 122 -0.105254 5 F s 155 -0.102615 6 F s Vector 30 Occ=2.000000D+00 E=-7.756731D-01 MO Center= -1.6D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.321762 7 C s 180 0.294466 7 C s 35 -0.254116 2 C s 354 -0.248380 13 C s 362 0.201140 13 C s 238 -0.114831 9 F s 209 -0.113235 8 F s 270 -0.111703 10 C pz 213 -0.104498 8 F s 412 0.103803 15 F s Vector 31 Occ=2.000000D+00 E=-7.337902D-01 MO Center= 4.3D-02, -3.2D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462951 10 C s 101 -0.347903 4 C s 362 -0.315525 13 C s 354 0.241962 13 C s 43 0.219543 2 C s 267 -0.200824 10 C s 35 -0.199243 2 C s 93 0.182948 4 C s 181 -0.123785 7 C px 412 -0.099117 15 F s Vector 32 Occ=2.000000D+00 E=-6.961711D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451040 7 C s 101 0.415506 4 C s 275 0.344308 10 C s 93 -0.170435 4 C s 180 0.167831 7 C s 362 -0.153849 13 C s 43 -0.149960 2 C s 354 0.141564 13 C s 267 -0.137764 10 C s 35 0.127531 2 C s Vector 33 Occ=2.000000D+00 E=-6.635854D-01 MO Center= 1.2D-03, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.280500 4 C s 188 -0.254355 7 C s 275 0.201314 10 C s 43 -0.188069 2 C s 270 0.132292 10 C pz 357 -0.117460 13 C pz 94 0.111650 4 C px 35 0.109712 2 C s 125 0.108142 5 F pz 93 -0.107360 4 C s Vector 34 Occ=2.000000D+00 E=-6.539100D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203753 7 C s 362 -0.193846 13 C s 275 0.149036 10 C s 413 0.133613 15 F px 415 0.115813 15 F pz 268 -0.113267 10 C px 357 -0.111826 13 C pz 412 0.112284 15 F s 327 0.107501 12 F py 416 0.106508 15 F s Vector 35 Occ=2.000000D+00 E=-6.515216D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.331490 7 C s 275 -0.275757 10 C s 442 0.188309 16 F px 327 -0.141789 12 F py 446 0.141397 16 F px 385 -0.137912 14 F py 356 0.132948 13 C py 438 0.131002 16 F px 355 -0.124646 13 C px 445 -0.123484 16 F s Vector 36 Occ=2.000000D+00 E=-6.407132D-01 MO Center= -3.1D-01, -4.2D-01, -2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401513 4 C s 43 -0.282221 2 C s 211 -0.162513 8 F py 125 0.132540 5 F pz 215 -0.128807 8 F py 97 0.126576 4 C s 385 0.125871 14 F py 442 -0.120443 16 F px 182 0.115468 7 C py 207 -0.112889 8 F py Vector 37 Occ=2.000000D+00 E=-6.340659D-01 MO Center= -1.4D-01, 1.6D-01, -1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339580 7 C s 275 -0.327851 10 C s 9 -0.129762 1 F pz 37 0.130166 2 C py 184 0.129751 7 C s 95 -0.118358 4 C py 39 -0.115403 2 C s 385 0.114978 14 F py 13 -0.105162 1 F pz 356 -0.097725 13 C py Vector 38 Occ=2.000000D+00 E=-6.309307D-01 MO Center= -3.9D-01, -2.0D-01, 7.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178298 4 C s 96 -0.153329 4 C pz 154 0.118153 6 F pz 153 0.115019 6 F py 413 0.114993 15 F px 123 -0.108608 5 F px 355 -0.105259 13 C px 415 0.103252 15 F pz 92 -0.101694 4 C pz 416 0.101357 15 F s Vector 39 Occ=2.000000D+00 E=-6.131556D-01 MO Center= -2.7D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221829 10 C s 67 0.126172 3 F pz 124 -0.109911 5 F py 183 0.110399 7 C pz 327 0.109986 12 F py 154 0.107037 6 F pz 38 -0.103871 2 C pz 362 -0.102860 13 C s 68 -0.100899 3 F s 66 -0.097958 3 F py Vector 40 Occ=2.000000D+00 E=-6.088356D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.226191 11 F px 301 0.166416 11 F px 293 0.155979 11 F px 268 -0.155057 10 C px 327 -0.136387 12 F py 101 -0.131330 4 C s 300 0.125431 11 F s 275 0.114252 10 C s 43 0.109216 2 C s 264 -0.102704 10 C px Vector 41 Occ=2.000000D+00 E=-6.013628D-01 MO Center= -7.1D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231146 4 C s 211 0.184290 8 F py 241 -0.184135 9 F pz 188 -0.146292 7 C s 9 0.137159 1 F pz 245 -0.135023 9 F pz 275 -0.134420 10 C s 182 -0.131307 7 C py 215 0.131778 8 F py 207 0.126894 8 F py Vector 42 Occ=2.000000D+00 E=-5.893507D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193113 2 C px 67 0.169456 3 F pz 7 0.153124 1 F px 43 -0.149453 2 C s 71 0.134814 3 F pz 32 0.130540 2 C px 11 0.129530 1 F px 39 -0.128156 2 C s 211 0.124270 8 F py 188 -0.120146 7 C s Vector 43 Occ=2.000000D+00 E=-5.871743D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198679 7 C s 9 -0.176873 1 F pz 38 0.164450 2 C pz 65 0.142219 3 F px 154 0.141858 6 F pz 275 -0.141429 10 C s 8 -0.131956 1 F py 13 -0.132496 1 F pz 96 -0.127449 4 C pz 5 -0.121642 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288486D-01 MO Center= 1.2D+00, -9.3D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340483 10 C s 188 -0.258665 7 C s 101 0.202727 4 C s 326 0.194848 12 F px 362 -0.180423 13 C s 330 0.171392 12 F px 415 -0.162121 15 F pz 298 0.160454 11 F py 302 0.138143 11 F py 322 0.136666 12 F px Vector 45 Occ=2.000000D+00 E=-5.221200D-01 MO Center= 1.3D-02, -4.0D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.200905 4 C s 444 0.171228 16 F pz 299 0.161529 11 F pz 152 -0.154551 6 F px 448 0.154699 16 F pz 43 -0.152331 2 C s 239 -0.142680 9 F px 123 -0.140063 5 F px 303 0.140547 11 F pz 156 -0.129373 6 F px Vector 46 Occ=2.000000D+00 E=-5.152611D-01 MO Center= 8.6D-02, -3.8D-01, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.499619 7 C s 101 -0.327053 4 C s 275 -0.220858 10 C s 384 -0.195343 14 F px 444 0.165556 16 F pz 388 -0.163913 14 F px 328 0.146166 12 F pz 278 0.141894 10 C pz 448 0.139505 16 F pz 380 -0.136076 14 F px Vector 47 Occ=2.000000D+00 E=-5.148447D-01 MO Center= 7.1D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221105 14 F pz 275 -0.193919 10 C s 414 -0.185359 15 F py 443 -0.185243 16 F py 390 0.183785 14 F pz 418 -0.156620 15 F py 382 0.153964 14 F pz 447 -0.154476 16 F py 444 -0.137722 16 F pz 188 0.130571 7 C s Vector 48 Occ=2.000000D+00 E=-5.066396D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191933 14 F px 153 0.170396 6 F py 388 0.164591 14 F px 157 0.147629 6 F py 8 0.138305 1 F py 380 0.134110 14 F px 12 0.121924 1 F py 149 0.118573 6 F py 124 0.113260 5 F py 212 0.110399 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014957D-01 MO Center= -3.7D-02, 3.0D-01, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412286 4 C s 188 -0.401886 7 C s 328 0.238266 12 F pz 189 0.210391 7 C px 332 0.210792 12 F pz 102 0.179211 4 C px 324 0.166703 12 F pz 124 -0.156983 5 F py 123 0.134618 5 F px 8 -0.133384 1 F py Vector 50 Occ=2.000000D+00 E=-4.928347D-01 MO Center= 1.1D-01, 7.4D-02, 7.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.259920 7 C s 101 -0.191155 4 C s 66 -0.160987 3 F py 210 0.155306 8 F px 328 -0.143867 12 F pz 70 -0.141330 3 F py 214 0.130830 8 F px 332 -0.127158 12 F pz 443 -0.113230 16 F py 62 -0.112349 3 F py Vector 51 Occ=2.000000D+00 E=-4.876007D-01 MO Center= -8.6D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.493241 10 C s 188 -0.403464 7 C s 101 0.327510 4 C s 362 -0.253321 13 C s 123 -0.199093 5 F px 152 0.194482 6 F px 153 -0.178666 6 F py 127 -0.175927 5 F px 156 0.164113 6 F px 157 -0.155569 6 F py Vector 52 Occ=2.000000D+00 E=-4.845268D-01 MO Center= 6.2D-01, -1.0D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.560842 4 C s 43 -0.309299 2 C s 299 -0.228117 11 F pz 239 -0.217428 9 F px 275 -0.199894 10 C s 303 -0.199686 11 F pz 243 -0.189293 9 F px 295 -0.159348 11 F pz 235 -0.152106 9 F px 444 -0.144888 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802913D-01 MO Center= 1.8D-01, -4.2D-02, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375599 10 C s 188 -0.300859 7 C s 386 -0.160792 14 F pz 413 -0.157910 15 F px 390 -0.148530 14 F pz 212 0.141813 8 F pz 414 -0.141403 15 F py 43 -0.131309 2 C s 216 0.130534 8 F pz 65 -0.128598 3 F px Vector 54 Occ=2.000000D+00 E=-4.740909D-01 MO Center= 4.4D-01, -3.2D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.238234 10 C s 210 0.211203 8 F px 214 0.180537 8 F px 188 -0.172670 7 C s 443 0.151502 16 F py 362 -0.148597 13 C s 206 0.147343 8 F px 447 0.131570 16 F py 239 -0.127292 9 F px 386 0.127715 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714800D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188904 1 F px 275 0.184742 10 C s 11 0.164426 1 F px 413 0.163640 15 F px 65 -0.151008 3 F px 417 0.139048 15 F px 69 -0.134495 3 F px 3 0.131897 1 F px 299 -0.123428 11 F pz 444 0.121309 16 F pz Vector 56 Occ=2.000000D+00 E=-4.656846D-01 MO Center= -5.1D-02, -3.0D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364624 7 C s 152 -0.155876 6 F px 210 0.147928 8 F px 156 -0.137571 6 F px 153 -0.135541 6 F py 241 -0.133801 9 F pz 101 -0.127624 4 C s 214 0.127635 8 F px 326 0.125799 12 F px 157 -0.121592 6 F py Vector 57 Occ=2.000000D+00 E=-4.638968D-01 MO Center= 5.3D-01, -2.0D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228644 11 F py 302 0.203385 11 F py 275 -0.192751 10 C s 188 0.180448 7 C s 414 -0.166194 15 F py 294 0.159550 11 F py 152 0.148585 6 F px 418 -0.146561 15 F py 156 0.134113 6 F px 125 -0.132817 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578538D-01 MO Center= 5.7D-01, -2.6D-01, -4.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.193241 9 F py 101 0.191565 4 C s 326 0.190064 12 F px 330 0.172961 12 F px 244 -0.171203 9 F py 298 -0.154589 11 F py 210 -0.136076 8 F px 302 -0.136122 11 F py 236 -0.134864 9 F py 322 0.133182 12 F px Vector 59 Occ=2.000000D+00 E=-4.575666D-01 MO Center= 1.2D-01, 1.4D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480724 10 C s 212 -0.199308 8 F pz 188 -0.193148 7 C s 362 -0.187153 13 C s 240 0.177362 9 F py 216 -0.176185 8 F pz 326 0.169112 12 F px 244 0.156346 9 F py 330 0.149832 12 F px 101 0.147847 4 C s Vector 60 Occ=2.000000D+00 E=-4.530467D-01 MO Center= 2.6D-01, -3.0D-02, 6.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.237478 7 C s 101 0.224287 4 C s 384 0.186717 14 F px 414 0.170500 15 F py 388 0.166906 14 F px 443 -0.156114 16 F py 418 0.152016 15 F py 447 -0.143196 16 F py 66 -0.137899 3 F py 380 0.130053 14 F px Vector 61 Occ=2.000000D+00 E=-4.502443D-01 MO Center= -4.5D-01, 1.6D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.259289 4 C s 188 -0.198220 7 C s 275 0.167170 10 C s 362 -0.157077 13 C s 414 0.140978 15 F py 444 -0.135287 16 F pz 418 0.126972 15 F py 212 0.124846 8 F pz 65 0.123606 3 F px 448 -0.121880 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468279D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.222459 3 F pz 8 0.204005 1 F py 71 -0.195494 3 F pz 9 -0.184593 1 F pz 12 0.182690 1 F py 13 -0.160260 1 F pz 63 -0.154132 3 F pz 4 0.143008 1 F py 66 -0.142090 3 F py 153 -0.132349 6 F py Vector 63 Occ=2.000000D+00 E=-4.302989D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196162 10 C s 7 0.157640 1 F px 101 -0.143649 4 C s 239 -0.144131 9 F px 11 0.138042 1 F px 123 0.138208 5 F px 243 -0.134583 9 F px 444 0.130361 16 F pz 127 0.121794 5 F px 65 0.115962 3 F px Vector 64 Occ=2.000000D+00 E=-3.980103D-01 MO Center= 2.8D-01, 2.3D-01, 3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172404 10 C pz 328 -0.160134 12 F pz 299 -0.152574 11 F pz 332 -0.152205 12 F pz 303 -0.149738 11 F pz 188 -0.128239 7 C s 362 0.124569 13 C s 357 -0.119097 13 C pz 266 0.117457 10 C pz 65 -0.115180 3 F px Vector 65 Occ=2.000000D+00 E=-3.769733D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191846 4 C s 43 -0.164232 2 C s 181 -0.150737 7 C px 94 0.142874 4 C px 95 -0.139529 4 C py 65 0.120465 3 F px 99 -0.120099 4 C py 7 0.118389 1 F px 239 0.115841 9 F px 466 0.114767 17 H s Vector 66 Occ=0.000000D+00 E=-1.579914D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480327 4 C s 43 -2.590907 2 C s 468 1.910550 17 H s 188 -1.799439 7 C s 275 -1.440583 10 C s 362 0.885542 13 C s 189 0.776241 7 C px 102 0.758420 4 C px 45 0.582253 2 C py 44 0.534106 2 C px Vector 67 Occ=0.000000D+00 E=-1.260934D-02 MO Center= -1.9D-01, -1.4D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.277284 2 C s 362 1.845570 13 C s 101 -1.509103 4 C s 188 -1.333351 7 C s 275 -0.993704 10 C s 103 -0.683688 4 C py 278 -0.600775 10 C pz 45 -0.541270 2 C py 184 0.505358 7 C s 365 -0.471211 13 C pz Vector 68 Occ=0.000000D+00 E=-4.474021D-03 MO Center= -2.5D+00, -1.7D-02, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.936919 17 H s 43 -2.447325 2 C s 188 -1.510194 7 C s 101 1.216117 4 C s 44 1.176361 2 C px 362 0.820738 13 C s 275 -0.580923 10 C s 39 -0.550014 2 C s 190 -0.549855 7 C py 467 0.522746 17 H s Vector 69 Occ=0.000000D+00 E= 1.177810D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.384458 10 C s 362 -3.105433 13 C s 43 -2.416938 2 C s 188 -1.501603 7 C s 358 -1.493699 13 C s 276 -1.390325 10 C px 277 -0.860881 10 C py 420 0.775478 15 F s 189 -0.724178 7 C px 468 0.617788 17 H s Vector 70 Occ=0.000000D+00 E= 3.084303D-02 MO Center= -5.6D-01, -8.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.885164 4 C s 43 -4.442923 2 C s 103 1.838208 4 C py 102 1.371042 4 C px 45 1.328165 2 C py 44 -1.264120 2 C px 362 -1.180541 13 C s 191 1.097751 7 C pz 184 -0.675678 7 C s 97 -0.607862 4 C s Vector 71 Occ=0.000000D+00 E= 3.669053D-02 MO Center= -9.3D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.653626 4 C s 188 -4.983807 7 C s 43 -2.037130 2 C s 362 1.836428 13 C s 45 1.510602 2 C py 190 -1.268416 7 C py 103 1.223542 4 C py 39 1.157856 2 C s 358 1.047433 13 C s 72 -0.987828 3 F s Vector 72 Occ=0.000000D+00 E= 4.080260D-02 MO Center= 6.5D-01, -8.8D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.414427 13 C s 275 6.983765 10 C s 188 5.011400 7 C s 101 -3.939517 4 C s 365 3.134636 13 C pz 278 2.671127 10 C pz 358 1.636071 13 C s 190 1.592578 7 C py 277 -1.321337 10 C py 276 -1.289913 10 C px Vector 73 Occ=0.000000D+00 E= 5.052547D-02 MO Center= 1.2D-01, -1.8D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.760619 10 C s 188 -9.207543 7 C s 43 8.447526 2 C s 101 -4.554538 4 C s 103 -3.376889 4 C py 362 -3.351429 13 C s 191 -2.921250 7 C pz 276 -2.256341 10 C px 45 -1.963831 2 C py 364 -1.506990 13 C py Vector 74 Occ=0.000000D+00 E= 5.198370D-02 MO Center= 4.4D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.503127 10 C s 101 6.439034 4 C s 43 -5.585851 2 C s 362 3.527996 13 C s 103 2.039692 4 C py 277 1.608831 10 C py 276 1.596277 10 C px 363 1.481190 13 C px 468 1.433202 17 H s 191 1.233375 7 C pz Vector 75 Occ=0.000000D+00 E= 6.580148D-02 MO Center= 2.3D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.052080 10 C s 362 -3.857867 13 C s 101 -2.271041 4 C s 276 -2.102002 10 C px 188 1.846735 7 C s 189 -1.734203 7 C px 102 -1.711896 4 C px 45 1.166201 2 C py 271 -1.022994 10 C s 365 0.999448 13 C pz Vector 76 Occ=0.000000D+00 E= 6.881155D-02 MO Center= 8.2D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.751066 7 C s 101 -17.638735 4 C s 275 -13.947359 10 C s 43 7.415721 2 C s 102 -4.067583 4 C px 362 3.831445 13 C s 276 3.645191 10 C px 190 3.387053 7 C py 103 -3.019703 4 C py 191 2.849753 7 C pz Vector 77 Occ=0.000000D+00 E= 7.286275D-02 MO Center= -4.7D-01, -4.2D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.923172 4 C s 188 -8.357197 7 C s 275 7.501954 10 C s 43 -4.825934 2 C s 362 -4.728653 13 C s 104 3.004761 4 C pz 191 -2.682087 7 C pz 103 2.094745 4 C py 102 1.762761 4 C px 365 1.663562 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612549D-02 MO Center= -4.0D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.718195 4 C s 43 -14.223003 2 C s 188 -8.365962 7 C s 103 4.045518 4 C py 45 3.252499 2 C py 468 2.948249 17 H s 275 2.931229 10 C s 190 -1.981430 7 C py 364 -1.689621 13 C py 276 -1.620999 10 C px Vector 79 Occ=0.000000D+00 E= 8.995282D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.935400 2 C s 275 -1.838610 10 C s 104 1.779916 4 C pz 276 1.744219 10 C px 363 -1.599614 13 C px 190 -1.441292 7 C py 102 1.383887 4 C px 364 1.290579 13 C py 46 -1.204530 2 C pz 191 1.080848 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610606D-02 MO Center= 1.2D-01, -6.0D-02, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.937581 2 C s 188 -4.258693 7 C s 362 3.055150 13 C s 277 -2.902009 10 C py 468 -2.848604 17 H s 275 2.443871 10 C s 101 -2.169553 4 C s 365 -1.913349 13 C pz 184 -1.887146 7 C s 45 -1.681717 2 C py Vector 81 Occ=0.000000D+00 E= 9.888547D-02 MO Center= -3.5D-01, 1.0D-01, 9.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.024909 2 C s 275 -4.831885 10 C s 362 3.612626 13 C s 277 3.309510 10 C py 101 -3.258446 4 C s 191 2.810995 7 C pz 45 -2.574204 2 C py 102 2.513796 4 C px 104 -2.084077 4 C pz 189 2.017585 7 C px Vector 82 Occ=0.000000D+00 E= 1.032731D-01 MO Center= -6.6D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.490192 4 C s 275 -9.011539 10 C s 44 -4.770664 2 C px 102 4.525367 4 C px 468 -4.139779 17 H s 276 2.638311 10 C px 188 2.580742 7 C s 277 2.575640 10 C py 278 2.075897 10 C pz 190 1.391814 7 C py Vector 83 Occ=0.000000D+00 E= 1.060505D-01 MO Center= -9.4D-01, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.824581 4 C s 188 -11.581699 7 C s 43 -10.170971 2 C s 275 -4.925053 10 C s 102 4.674149 4 C px 468 4.154467 17 H s 189 3.741169 7 C px 276 2.654159 10 C px 278 2.352375 10 C pz 362 2.211511 13 C s Vector 84 Occ=0.000000D+00 E= 1.102404D-01 MO Center= -6.5D-01, 1.7D-01, 9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.272704 10 C s 362 -12.098596 13 C s 188 -6.542020 7 C s 468 -4.766426 17 H s 365 3.921821 13 C pz 104 -2.887879 4 C pz 101 2.747257 4 C s 44 -2.403547 2 C px 102 -2.387622 4 C px 271 2.065991 10 C s Vector 85 Occ=0.000000D+00 E= 1.160997D-01 MO Center= -8.3D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.534018 10 C s 188 -3.756682 7 C s 362 -2.803875 13 C s 103 -2.605120 4 C py 468 2.311142 17 H s 101 -2.007512 4 C s 278 -1.977753 10 C pz 365 1.635142 13 C pz 277 -1.607089 10 C py 276 -1.524983 10 C px Vector 86 Occ=0.000000D+00 E= 1.185392D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.842081 4 C s 43 -11.082991 2 C s 45 4.646740 2 C py 468 -3.876365 17 H s 103 3.526761 4 C py 102 -3.457415 4 C px 362 3.434997 13 C s 44 -3.258029 2 C px 46 -2.328825 2 C pz 276 -1.429982 10 C px Vector 87 Occ=0.000000D+00 E= 1.289293D-01 MO Center= 2.9D-01, 8.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.024883 10 C s 188 -22.820210 7 C s 362 -21.571154 13 C s 101 20.038762 4 C s 43 -12.719047 2 C s 191 -7.142175 7 C pz 278 6.667161 10 C pz 365 4.833819 13 C pz 190 -4.772164 7 C py 276 -4.770599 10 C px Vector 88 Occ=0.000000D+00 E= 1.414803D-01 MO Center= 4.3D-01, -1.1D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.725266 4 C s 188 -15.061688 7 C s 189 14.075145 7 C px 275 -8.949391 10 C s 102 6.341767 4 C px 43 -5.045071 2 C s 278 4.155407 10 C pz 276 -3.636572 10 C px 44 -3.200245 2 C px 190 3.160804 7 C py Vector 89 Occ=0.000000D+00 E= 1.497835D-01 MO Center= -5.6D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.280696 7 C s 275 -39.876325 10 C s 101 -14.581035 4 C s 278 10.990406 10 C pz 102 -9.902703 4 C px 191 9.945017 7 C pz 43 -9.168063 2 C s 276 8.468029 10 C px 190 6.142368 7 C py 104 -5.146002 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571375D-01 MO Center= 1.9D-01, -1.9D-02, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.791064 13 C s 43 -17.799615 2 C s 278 -12.257401 10 C pz 189 -11.159109 7 C px 102 -9.096322 4 C px 103 8.452868 4 C py 275 -6.187444 10 C s 365 -5.345517 13 C pz 190 -5.046761 7 C py 45 4.795239 2 C py Vector 91 Occ=0.000000D+00 E= 1.596835D-01 MO Center= 6.4D-01, -1.7D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.250040 4 C s 275 -35.138895 10 C s 188 -19.140231 7 C s 362 17.986715 13 C s 189 11.235519 7 C px 43 -8.469764 2 C s 277 7.617677 10 C py 102 7.217603 4 C px 191 6.252842 7 C pz 190 -6.158144 7 C py Vector 92 Occ=0.000000D+00 E= 1.652406D-01 MO Center= 4.0D-01, -1.9D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -19.376952 10 C s 43 19.153907 2 C s 188 14.348544 7 C s 278 10.987757 10 C pz 189 9.536241 7 C px 362 -8.631224 13 C s 103 -7.875595 4 C py 191 6.795236 7 C pz 102 6.185492 4 C px 101 -5.541895 4 C s Vector 93 Occ=0.000000D+00 E= 1.716740D-01 MO Center= -4.4D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.874438 2 C s 188 -28.732732 7 C s 101 -19.978745 4 C s 362 14.975265 13 C s 103 -11.596366 4 C py 191 -6.505654 7 C pz 45 -6.356538 2 C py 189 4.509824 7 C px 365 -4.464343 13 C pz 102 4.000017 4 C px Vector 94 Occ=0.000000D+00 E= 1.817589D-01 MO Center= 1.0D-01, -1.4D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787129 7 C s 101 -17.244125 4 C s 362 -12.579041 13 C s 43 7.741991 2 C s 278 6.392631 10 C pz 103 -3.736705 4 C py 190 3.327574 7 C py 365 3.123504 13 C pz 102 -1.786886 4 C px 191 1.675830 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857721D-01 MO Center= -2.7D-01, 2.1D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.979142 13 C s 43 -13.575699 2 C s 188 12.507780 7 C s 275 -11.417634 10 C s 101 -10.690327 4 C s 189 -9.904163 7 C px 102 -9.548806 4 C px 278 -9.526605 10 C pz 103 6.124947 4 C py 365 -5.920831 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878845D-01 MO Center= -1.8D-01, 3.1D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.158876 10 C s 188 -24.697032 7 C s 101 22.843323 4 C s 362 -22.299761 13 C s 43 -11.972366 2 C s 276 -7.326832 10 C px 365 5.508359 13 C pz 44 -4.603544 2 C px 191 -3.949015 7 C pz 103 3.240442 4 C py Vector 97 Occ=0.000000D+00 E= 1.998489D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.852733 4 C s 43 -30.520971 2 C s 188 -26.256148 7 C s 103 8.865750 4 C py 362 8.845982 13 C s 45 6.542776 2 C py 102 6.066450 4 C px 275 -5.412723 10 C s 278 -4.967706 10 C pz 189 3.662621 7 C px Vector 98 Occ=0.000000D+00 E= 2.090441D-01 MO Center= -8.3D-01, 1.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.702063 4 C s 43 -12.113519 2 C s 188 -9.606566 7 C s 189 4.804429 7 C px 102 4.626773 4 C px 468 4.381827 17 H s 39 -4.119682 2 C s 467 3.266118 17 H s 362 -2.982317 13 C s 184 -2.823618 7 C s Vector 99 Occ=0.000000D+00 E= 2.166231D-01 MO Center= 9.2D-01, -3.1D-01, 6.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.808216 10 C s 188 -21.685889 7 C s 362 -19.527419 13 C s 43 11.191294 2 C s 276 -5.349023 10 C px 103 -5.134871 4 C py 365 4.214672 13 C pz 278 4.065335 10 C pz 277 -3.882591 10 C py 102 3.635797 4 C px Vector 100 Occ=0.000000D+00 E= 2.214319D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.404533 4 C s 188 -4.322151 7 C s 43 -3.416236 2 C s 271 -2.398166 10 C s 102 2.049879 4 C px 189 2.006719 7 C px 358 1.949900 13 C s 159 -1.675816 6 F s 44 -1.505070 2 C px 100 -1.419909 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308132D-01 MO Center= 3.7D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.583429 7 C s 101 -30.309263 4 C s 275 -20.529713 10 C s 43 14.829548 2 C s 191 4.966285 7 C pz 102 -4.189104 4 C px 190 3.996950 7 C py 278 3.999423 10 C pz 103 -3.593319 4 C py 45 -2.834323 2 C py Vector 102 Occ=0.000000D+00 E= 2.331964D-01 MO Center= -1.3D-01, 1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.891589 4 C s 275 -11.292403 10 C s 43 -9.857617 2 C s 189 4.854228 7 C px 191 3.713399 7 C pz 358 3.185434 13 C s 362 3.024626 13 C s 271 -2.769520 10 C s 102 2.664891 4 C px 45 2.619209 2 C py Vector 103 Occ=0.000000D+00 E= 2.390433D-01 MO Center= -3.7D-01, -4.0D-02, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.732713 7 C s 275 9.593931 10 C s 101 -8.073905 4 C s 362 -7.848181 13 C s 97 -6.424116 4 C s 189 -5.299968 7 C px 43 -5.120458 2 C s 39 5.074782 2 C s 102 -3.300606 4 C px 358 -2.332688 13 C s Vector 104 Occ=0.000000D+00 E= 2.457265D-01 MO Center= 3.4D-01, -1.6D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.335669 10 C s 362 -13.518027 13 C s 358 8.171044 13 C s 188 7.496169 7 C s 101 -4.525217 4 C s 365 4.020060 13 C pz 276 -3.516300 10 C px 189 -3.120847 7 C px 43 -3.044925 2 C s 278 3.032030 10 C pz Vector 105 Occ=0.000000D+00 E= 2.501252D-01 MO Center= -1.3D-01, 6.2D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.780327 4 C s 275 -11.981206 10 C s 43 -11.340481 2 C s 189 5.841010 7 C px 188 -5.806411 7 C s 358 -4.020706 13 C s 102 3.603244 4 C px 277 3.614581 10 C py 103 3.525360 4 C py 191 3.428094 7 C pz Vector 106 Occ=0.000000D+00 E= 2.509910D-01 MO Center= 4.6D-03, 1.1D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.942955 4 C s 43 10.346384 2 C s 188 -8.913050 7 C s 275 8.609270 10 C s 358 -3.177107 13 C s 103 -2.724083 4 C py 97 2.674293 4 C s 278 -2.632312 10 C pz 45 -2.469970 2 C py 276 -2.101000 10 C px Vector 107 Occ=0.000000D+00 E= 2.635544D-01 MO Center= -8.2D-02, -5.4D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.148139 4 C s 188 -9.948001 7 C s 43 -8.701105 2 C s 358 6.279014 13 C s 184 -4.862502 7 C s 275 -3.927970 10 C s 102 3.584611 4 C px 189 3.581516 7 C px 97 -3.280639 4 C s 246 2.305654 9 F s Vector 108 Occ=0.000000D+00 E= 2.710780D-01 MO Center= 5.2D-01, -4.7D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.507730 4 C s 188 -18.948169 7 C s 43 -15.123468 2 C s 275 12.756513 10 C s 362 -8.567177 13 C s 184 6.730685 7 C s 189 4.673639 7 C px 102 4.284899 4 C px 103 3.466058 4 C py 217 -3.309549 8 F s Vector 109 Occ=0.000000D+00 E= 2.743875D-01 MO Center= 5.9D-01, 6.4D-01, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.201030 7 C s 101 -14.855856 4 C s 275 -9.785084 10 C s 43 6.803534 2 C s 271 6.552975 10 C s 362 3.420869 13 C s 39 -2.802527 2 C s 276 2.714832 10 C px 304 -2.511323 11 F s 97 -2.437800 4 C s Vector 110 Occ=0.000000D+00 E= 2.797843D-01 MO Center= -5.3D-02, -3.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.587301 10 C s 362 -19.062513 13 C s 101 -12.445255 4 C s 365 5.517448 13 C pz 189 -5.226374 7 C px 191 -5.250978 7 C pz 188 -5.005007 7 C s 276 -5.020290 10 C px 277 -4.399784 10 C py 358 3.785829 13 C s Vector 111 Occ=0.000000D+00 E= 2.935472D-01 MO Center= 5.0D-03, 4.0D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.078269 4 C s 188 -18.279915 7 C s 275 -14.735705 10 C s 39 -8.436292 2 C s 189 8.293580 7 C px 102 6.561203 4 C px 468 4.891651 17 H s 271 -4.607463 10 C s 44 4.282299 2 C px 304 3.487657 11 F s Vector 112 Occ=0.000000D+00 E= 3.027300D-01 MO Center= -3.8D-01, -3.2D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.065305 7 C s 275 -19.092362 10 C s 101 -12.486316 4 C s 191 6.589580 7 C pz 278 5.469652 10 C pz 102 -4.433295 4 C px 276 4.381191 10 C px 362 -4.304577 13 C s 190 4.252322 7 C py 97 4.142903 4 C s Vector 113 Occ=0.000000D+00 E= 3.085680D-01 MO Center= 4.3D-02, -3.5D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787172 7 C s 275 -15.866142 10 C s 101 14.636997 4 C s 43 -8.566705 2 C s 191 5.863251 7 C pz 97 5.504184 4 C s 184 -4.297686 7 C s 271 4.197806 10 C s 103 4.106718 4 C py 278 4.069960 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150696D-01 MO Center= 1.7D-01, -4.0D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.993938 7 C s 275 -5.815602 10 C s 101 -4.533771 4 C s 184 3.771003 7 C s 189 -3.238917 7 C px 191 3.078254 7 C pz 43 -2.674561 2 C s 190 2.617777 7 C py 246 -2.131301 9 F s 103 1.853396 4 C py Vector 115 Occ=0.000000D+00 E= 3.172279D-01 MO Center= 3.9D-01, 3.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.210480 10 C s 101 -4.583044 4 C s 276 -4.135450 10 C px 362 -3.409013 13 C s 358 3.254473 13 C s 39 -2.824082 2 C s 104 -2.234477 4 C pz 102 -2.205781 4 C px 188 -2.119208 7 C s 72 1.892638 3 F s Vector 116 Occ=0.000000D+00 E= 3.212732D-01 MO Center= 7.3D-01, 3.0D-01, 8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.301677 10 C s 101 -8.485854 4 C s 362 -4.425535 13 C s 276 -3.823260 10 C px 184 -3.285858 7 C s 189 -3.221551 7 C px 188 3.101399 7 C s 391 -2.611078 14 F s 277 -2.184175 10 C py 333 -2.137566 12 F s Vector 117 Occ=0.000000D+00 E= 3.275327D-01 MO Center= 5.5D-01, 2.2D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.453032 13 C s 44 -2.953800 2 C px 101 2.415820 4 C s 184 2.319631 7 C s 275 -2.287019 10 C s 468 -2.070984 17 H s 97 -2.045121 4 C s 39 1.981452 2 C s 190 1.675937 7 C py 363 -1.593530 13 C px Vector 118 Occ=0.000000D+00 E= 3.302746D-01 MO Center= 1.2D-01, -3.1D-01, 6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.188610 4 C s 188 4.813649 7 C s 43 -3.632095 2 C s 362 -3.608996 13 C s 275 -3.391375 10 C s 278 2.872529 10 C pz 102 2.362194 4 C px 39 -1.833329 2 C s 271 1.767552 10 C s 191 1.629675 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347509D-01 MO Center= 4.4D-01, 1.2D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.650420 4 C s 362 -9.173497 13 C s 278 6.670391 10 C pz 102 3.859245 4 C px 189 3.385999 7 C px 43 -3.192065 2 C s 97 3.122688 4 C s 271 -2.543151 10 C s 159 -2.332081 6 F s 190 2.276761 7 C py Vector 120 Occ=0.000000D+00 E= 3.403077D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.147029 13 C s 275 13.189480 10 C s 188 6.279880 7 C s 101 -5.394548 4 C s 102 -3.843248 4 C px 278 3.772072 10 C pz 277 -3.093427 10 C py 365 2.821205 13 C pz 304 -2.341638 11 F s 276 -2.145800 10 C px Vector 121 Occ=0.000000D+00 E= 3.515393D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.822341 2 C s 101 -10.084915 4 C s 275 -4.543229 10 C s 188 4.078805 7 C s 102 3.385247 4 C px 103 -3.376425 4 C py 39 2.563964 2 C s 45 -2.502056 2 C py 278 1.945694 10 C pz 362 -1.840999 13 C s Vector 122 Occ=0.000000D+00 E= 3.543619D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.417185 13 C s 97 3.231294 4 C s 14 2.717319 1 F s 44 -2.451761 2 C px 43 -2.382931 2 C s 104 -2.345300 4 C pz 468 -2.354612 17 H s 102 -2.305863 4 C px 278 -2.077520 10 C pz 358 1.768276 13 C s Vector 123 Occ=0.000000D+00 E= 3.560374D-01 MO Center= -2.3D-01, 8.1D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.460050 2 C s 101 -3.701559 4 C s 271 2.825133 10 C s 449 1.969000 16 F s 275 -1.903996 10 C s 102 -1.892542 4 C px 44 1.847720 2 C px 72 -1.849727 3 F s 217 1.672203 8 F s 190 1.570202 7 C py Vector 124 Occ=0.000000D+00 E= 3.612028D-01 MO Center= 6.7D-03, -3.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.515762 7 C pz 189 4.221523 7 C px 43 3.846811 2 C s 101 -3.311156 4 C s 104 -2.435872 4 C pz 130 2.193049 5 F s 333 -2.107934 12 F s 103 -1.998430 4 C py 276 -1.780745 10 C px 271 -1.746129 10 C s Vector 125 Occ=0.000000D+00 E= 3.672044D-01 MO Center= -4.9D-03, -5.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.889155 10 C s 101 7.262835 4 C s 188 -6.380986 7 C s 43 -4.553934 2 C s 278 3.840514 10 C pz 102 -3.712503 4 C px 190 -3.686440 7 C py 362 -3.611240 13 C s 103 3.145144 4 C py 39 2.567499 2 C s Vector 126 Occ=0.000000D+00 E= 3.720809D-01 MO Center= -7.0D-02, 8.5D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.347657 2 C s 101 -10.111554 4 C s 103 -4.770217 4 C py 277 -4.558804 10 C py 39 4.500249 2 C s 97 -4.452542 4 C s 278 -3.870283 10 C pz 275 3.522595 10 C s 364 2.998256 13 C py 468 -2.318707 17 H s Vector 127 Occ=0.000000D+00 E= 3.746106D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.492582 13 C s 43 -7.644252 2 C s 275 -4.812681 10 C s 468 4.138840 17 H s 97 -3.694159 4 C s 184 2.831492 7 C s 358 -2.645602 13 C s 365 -2.528330 13 C pz 190 2.429513 7 C py 217 -2.257634 8 F s Vector 128 Occ=0.000000D+00 E= 3.838056D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.129170 10 C s 362 -7.691260 13 C s 104 6.048709 4 C pz 276 -5.869432 10 C px 43 -5.250075 2 C s 188 -4.777574 7 C s 101 4.600939 4 C s 184 -4.337349 7 C s 191 -3.943870 7 C pz 271 2.759355 10 C s Vector 129 Occ=0.000000D+00 E= 3.881530D-01 MO Center= 5.1D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.231569 2 C s 189 6.367067 7 C px 362 -6.391340 13 C s 101 -5.443273 4 C s 278 4.809367 10 C pz 103 -4.621615 4 C py 39 3.957920 2 C s 104 -3.860378 4 C pz 190 2.886144 7 C py 276 -2.780033 10 C px Vector 130 Occ=0.000000D+00 E= 3.924255D-01 MO Center= -4.9D-01, 3.5D-01, 6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.687730 4 C s 43 -17.111108 2 C s 275 -7.564227 10 C s 189 3.893820 7 C px 271 3.887470 10 C s 358 -3.848187 13 C s 102 3.578783 4 C px 420 3.413591 15 F s 39 2.992030 2 C s 362 -2.664162 13 C s Vector 131 Occ=0.000000D+00 E= 4.046960D-01 MO Center= 1.2D-01, -3.2D-01, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.339344 7 C s 43 -18.120337 2 C s 362 -12.625335 13 C s 189 -7.137877 7 C px 103 6.745884 4 C py 102 -6.479533 4 C px 191 5.664972 7 C pz 101 -5.043887 4 C s 45 3.598836 2 C py 275 -3.591095 10 C s Vector 132 Occ=0.000000D+00 E= 4.075047D-01 MO Center= 8.5D-02, -1.3D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.411187 10 C s 188 -18.178863 7 C s 189 -11.727453 7 C px 278 -11.623996 10 C pz 190 -8.631171 7 C py 101 -5.959449 4 C s 103 5.980462 4 C py 191 -5.696086 7 C pz 43 -5.517333 2 C s 102 -3.265078 4 C px Vector 133 Occ=0.000000D+00 E= 4.144166D-01 MO Center= -2.8D-02, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.304657 7 C s 275 -31.270047 10 C s 101 -20.236116 4 C s 43 16.619739 2 C s 362 12.290638 13 C s 191 7.393386 7 C pz 276 4.227659 10 C px 72 -3.708488 3 F s 45 -3.507440 2 C py 14 -3.265674 1 F s Vector 134 Occ=0.000000D+00 E= 4.176878D-01 MO Center= 1.4D-01, 1.3D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.306918 4 C s 188 -37.764251 7 C s 43 -17.973717 2 C s 362 12.200608 13 C s 275 -9.627535 10 C s 189 9.118281 7 C px 102 7.511313 4 C px 278 -6.595137 10 C pz 103 6.271009 4 C py 190 -5.301464 7 C py Vector 135 Occ=0.000000D+00 E= 4.228956D-01 MO Center= 3.2D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.919323 7 C s 101 25.071758 4 C s 43 -9.430533 2 C s 275 7.405603 10 C s 271 -6.358384 10 C s 190 -5.661558 7 C py 103 4.920320 4 C py 304 4.365011 11 F s 189 4.095282 7 C px 184 4.055461 7 C s Vector 136 Occ=0.000000D+00 E= 4.300737D-01 MO Center= 3.8D-01, -8.6D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.066484 7 C s 101 -21.829305 4 C s 275 -19.737077 10 C s 43 6.143479 2 C s 276 5.284685 10 C px 278 4.905631 10 C pz 358 -4.749329 13 C s 102 -4.426014 4 C px 449 4.163776 16 F s 97 3.692096 4 C s Vector 137 Occ=0.000000D+00 E= 4.416433D-01 MO Center= 3.2D-01, -1.5D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.557873 10 C s 188 51.633180 7 C s 362 32.038627 13 C s 43 -16.884396 2 C s 101 -11.342614 4 C s 102 -10.994681 4 C px 276 9.288828 10 C px 103 8.698934 4 C py 189 -8.208684 7 C px 365 -7.117316 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424838D-01 MO Center= -4.2D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.785050 4 C s 188 -20.813033 7 C s 362 -10.891223 13 C s 189 8.283550 7 C px 102 7.445198 4 C px 184 6.114737 7 C s 97 -5.956385 4 C s 278 4.823222 10 C pz 358 -3.223929 13 C s 43 -3.188722 2 C s Vector 139 Occ=0.000000D+00 E= 4.521022D-01 MO Center= 2.3D-01, 7.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.694394 10 C s 188 -27.496158 7 C s 362 -22.607063 13 C s 43 12.048436 2 C s 101 -10.536695 4 C s 191 -7.483201 7 C pz 276 -5.879814 10 C px 365 5.086455 13 C pz 277 -4.944251 10 C py 103 -4.151053 4 C py Vector 140 Occ=0.000000D+00 E= 4.618213D-01 MO Center= 3.8D-01, -1.4D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.052012 10 C s 188 -42.455980 7 C s 43 -17.923609 2 C s 101 13.863054 4 C s 191 -12.547074 7 C pz 189 -9.550949 7 C px 278 -8.945139 10 C pz 276 -8.830988 10 C px 362 -7.140533 13 C s 277 -6.111348 10 C py Vector 141 Occ=0.000000D+00 E= 4.668699D-01 MO Center= 6.2D-02, 1.4D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.970750 10 C s 101 18.258514 4 C s 362 -16.121369 13 C s 184 -9.773184 7 C s 188 -8.365058 7 C s 43 -5.781930 2 C s 358 4.655890 13 C s 102 4.528782 4 C px 72 -4.248500 3 F s 39 4.013855 2 C s Vector 142 Occ=0.000000D+00 E= 4.787512D-01 MO Center= -1.7D-01, -1.7D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.646107 7 C s 101 19.329948 4 C s 275 -12.259889 10 C s 97 10.036083 4 C s 184 -9.189424 7 C s 102 6.313236 4 C px 246 6.237647 9 F s 362 5.951174 13 C s 189 5.866170 7 C px 159 -4.933294 6 F s Vector 143 Occ=0.000000D+00 E= 4.911866D-01 MO Center= 6.1D-01, -2.0D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -27.371897 13 C s 188 27.071602 7 C s 275 24.529861 10 C s 101 -23.844044 4 C s 278 10.152105 10 C pz 97 -7.950484 4 C s 184 7.971687 7 C s 43 7.181218 2 C s 190 6.313243 7 C py 217 -6.234332 8 F s Vector 144 Occ=0.000000D+00 E= 5.001785D-01 MO Center= -4.4D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.744092 4 C s 43 -36.583740 2 C s 362 -13.896055 13 C s 275 12.344357 10 C s 103 10.439130 4 C py 184 -10.399600 7 C s 39 -9.179134 2 C s 45 7.263664 2 C py 188 -5.891852 7 C s 130 -5.364331 5 F s Vector 145 Occ=0.000000D+00 E= 5.066594D-01 MO Center= -3.4D-01, 2.7D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.263451 10 C s 101 23.180292 4 C s 188 -22.903291 7 C s 362 -13.601016 13 C s 43 -10.434484 2 C s 97 9.762228 4 C s 333 -6.828047 12 F s 130 -6.078510 5 F s 276 -5.838914 10 C px 277 -4.410134 10 C py Vector 146 Occ=0.000000D+00 E= 5.231036D-01 MO Center= 3.6D-01, -4.3D-02, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.323475 7 C s 362 -19.455548 13 C s 271 -14.903229 10 C s 101 -13.796015 4 C s 275 8.215908 10 C s 217 -6.641066 8 F s 278 6.505149 10 C pz 189 -6.300758 7 C px 190 5.739233 7 C py 102 -5.530257 4 C px Vector 147 Occ=0.000000D+00 E= 5.254479D-01 MO Center= 9.7D-02, -9.5D-03, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.599035 4 C s 271 16.766237 10 C s 188 -10.803506 7 C s 43 -9.919611 2 C s 184 -9.746509 7 C s 39 -6.736894 2 C s 275 -6.437251 10 C s 103 5.013812 4 C py 358 -4.907053 13 C s 362 4.701265 13 C s Vector 148 Occ=0.000000D+00 E= 5.510853D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.113984 4 C s 43 -32.038416 2 C s 275 -16.215761 10 C s 358 12.736891 13 C s 39 -9.997550 2 C s 103 8.736513 4 C py 188 -7.061071 7 C s 184 6.811292 7 C s 45 6.098320 2 C py 189 5.863911 7 C px Vector 149 Occ=0.000000D+00 E= 5.629340D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.321388 13 C s 184 10.753501 7 C s 101 8.209193 4 C s 97 7.237839 4 C s 274 6.204780 10 C pz 43 -5.410056 2 C s 271 4.187054 10 C s 39 -4.106121 2 C s 42 3.917140 2 C pz 14 -3.339666 1 F s Vector 150 Occ=0.000000D+00 E= 5.696623D-01 MO Center= -5.8D-01, 4.1D-01, -2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.830644 10 C s 188 -11.454474 7 C s 362 -9.797589 13 C s 358 -8.808041 13 C s 184 -5.171068 7 C s 39 4.863636 2 C s 449 4.262374 16 F s 97 4.109634 4 C s 40 3.264280 2 C px 101 3.251525 4 C s Vector 151 Occ=0.000000D+00 E= 5.888258D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.952593 4 C s 43 -13.746346 2 C s 39 8.040191 2 C s 97 -6.405113 4 C s 358 -4.513613 13 C s 98 4.191722 4 C px 184 -4.202249 7 C s 188 -3.615351 7 C s 102 3.401926 4 C px 103 3.415739 4 C py Vector 152 Occ=0.000000D+00 E= 6.120010D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.320080 7 C s 184 -14.892018 7 C s 362 -10.199910 13 C s 39 -7.971435 2 C s 275 7.390539 10 C s 101 -7.278614 4 C s 98 5.851376 4 C px 43 -5.512479 2 C s 41 -5.108629 2 C py 72 4.372498 3 F s Vector 153 Occ=0.000000D+00 E= 6.277413D-01 MO Center= 1.2D-01, -3.2D-01, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.088172 10 C s 275 17.157607 10 C s 184 -10.320037 7 C s 358 10.085526 13 C s 43 -7.419341 2 C s 97 -7.249620 4 C s 361 5.280038 13 C pz 39 -5.050739 2 C s 188 -4.834412 7 C s 273 -4.642947 10 C py Vector 154 Occ=0.000000D+00 E= 6.323619D-01 MO Center= -5.9D-01, 4.4D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.826435 4 C s 188 -14.633005 7 C s 184 -10.523611 7 C s 101 8.208526 4 C s 93 -5.220918 4 C s 275 4.943233 10 C s 271 4.770519 10 C s 391 4.180543 14 F s 43 4.067905 2 C s 14 -3.988018 1 F s Vector 155 Occ=0.000000D+00 E= 6.411799D-01 MO Center= 3.0D-01, -5.7D-01, 1.1D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.594295 13 C s 101 -8.220493 4 C s 39 7.960685 2 C s 275 7.367880 10 C s 97 6.864447 4 C s 354 -5.878207 13 C s 420 -5.179681 15 F s 43 4.724538 2 C s 99 -3.755707 4 C py 449 -3.569534 16 F s Vector 156 Occ=0.000000D+00 E= 6.501594D-01 MO Center= 4.5D-01, 6.9D-02, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.457104 13 C s 101 -10.944425 4 C s 97 10.302263 4 C s 184 -9.359263 7 C s 275 7.720421 10 C s 271 -7.314381 10 C s 274 -6.844000 10 C pz 188 5.986283 7 C s 185 -5.850545 7 C px 362 -5.183627 13 C s Vector 157 Occ=0.000000D+00 E= 6.559961D-01 MO Center= 4.4D-02, -3.3D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.345528 7 C s 188 6.872885 7 C s 275 5.449410 10 C s 189 -4.463636 7 C px 362 -4.122947 13 C s 358 3.780815 13 C s 130 -3.688546 5 F s 72 3.645081 3 F s 43 -3.463232 2 C s 246 -3.457360 9 F s Vector 158 Occ=0.000000D+00 E= 6.720638D-01 MO Center= 1.7D-01, -2.7D-01, -2.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.956745 7 C s 188 -12.936811 7 C s 275 11.898867 10 C s 101 11.741224 4 C s 271 -11.209642 10 C s 39 -10.130439 2 C s 358 9.429356 13 C s 43 -7.635202 2 C s 362 -5.762849 13 C s 180 -5.394935 7 C s Vector 159 Occ=0.000000D+00 E= 6.762227D-01 MO Center= -1.6D-01, 4.3D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.535834 10 C s 39 12.374022 2 C s 97 -9.184095 4 C s 101 -6.497199 4 C s 275 5.869530 10 C s 14 -5.666086 1 F s 184 5.317330 7 C s 159 4.495823 6 F s 267 -4.178430 10 C s 304 -3.702331 11 F s Vector 160 Occ=0.000000D+00 E= 6.876822D-01 MO Center= -2.0D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.917945 2 C s 275 16.615505 10 C s 358 15.859699 13 C s 101 15.725725 4 C s 184 10.873327 7 C s 271 -9.614569 10 C s 97 -8.938294 4 C s 362 -8.818249 13 C s 43 -7.073452 2 C s 188 -6.796958 7 C s Vector 161 Occ=0.000000D+00 E= 6.978918D-01 MO Center= 2.6D-01, -2.9D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.747007 7 C s 97 21.582886 4 C s 271 20.631441 10 C s 184 -11.144208 7 C s 362 -10.216138 13 C s 304 -8.683163 11 F s 333 -7.994072 12 F s 358 -7.879025 13 C s 101 -7.344215 4 C s 159 -6.265193 6 F s Vector 162 Occ=0.000000D+00 E= 7.108908D-01 MO Center= -1.8D-01, 1.4D-01, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.152059 4 C s 358 -18.127977 13 C s 275 -13.189648 10 C s 43 -10.483581 2 C s 271 8.393820 10 C s 97 6.386617 4 C s 159 -5.667406 6 F s 420 5.564129 15 F s 103 4.576830 4 C py 354 4.282612 13 C s Vector 163 Occ=0.000000D+00 E= 7.293557D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.504707 10 C s 275 15.254927 10 C s 97 14.872944 4 C s 362 -9.202160 13 C s 39 -7.724478 2 C s 188 -6.820230 7 C s 333 5.982262 12 F s 43 4.334793 2 C s 184 4.356428 7 C s 217 -4.091824 8 F s Vector 164 Occ=0.000000D+00 E= 7.534406D-01 MO Center= 3.9D-01, -1.3D-01, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.522669 7 C s 275 -19.912623 10 C s 39 13.401819 2 C s 101 -13.416523 4 C s 43 7.867934 2 C s 184 -7.747506 7 C s 271 -5.414831 10 C s 360 5.362324 13 C py 391 4.900055 14 F s 246 4.568855 9 F s Vector 165 Occ=0.000000D+00 E= 7.664837D-01 MO Center= -2.5D-01, -1.8D-01, -9.4D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.347011 7 C s 101 16.346685 4 C s 39 -15.990272 2 C s 188 -12.776807 7 C s 358 -12.440048 13 C s 275 11.927525 10 C s 43 -8.116255 2 C s 217 -5.501224 8 F s 180 -5.436438 7 C s 362 -4.845520 13 C s Vector 166 Occ=0.000000D+00 E= 7.858384D-01 MO Center= -9.6D-01, 6.0D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.810129 13 C s 275 -12.150875 10 C s 39 -11.864378 2 C s 188 11.443920 7 C s 271 -10.705288 10 C s 184 7.628309 7 C s 101 -7.338058 4 C s 97 6.659194 4 C s 362 6.243936 13 C s 14 6.150447 1 F s Vector 167 Occ=0.000000D+00 E= 7.991600D-01 MO Center= -2.5D-01, 2.0D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.047028 4 C s 271 -21.969670 10 C s 39 -20.459881 2 C s 358 17.472030 13 C s 275 7.754830 10 C s 93 -5.632936 4 C s 99 5.017550 4 C py 267 4.795500 10 C s 185 4.259618 7 C px 333 4.094087 12 F s Vector 168 Occ=0.000000D+00 E= 8.097265D-01 MO Center= 5.7D-01, 9.8D-02, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.526321 2 C s 271 7.442635 10 C s 275 6.082081 10 C s 362 -5.028243 13 C s 184 -4.201121 7 C s 14 -4.124022 1 F s 186 -3.904725 7 C py 35 -3.841676 2 C s 101 3.479350 4 C s 449 2.895046 16 F s Vector 169 Occ=0.000000D+00 E= 8.263744D-01 MO Center= -8.7D-02, -4.8D-01, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.922638 7 C s 271 -14.360789 10 C s 97 -10.595623 4 C s 101 -8.059457 4 C s 43 7.873301 2 C s 180 -5.597814 7 C s 187 5.357247 7 C pz 358 -5.099978 13 C s 449 4.921175 16 F s 359 4.717907 13 C px Vector 170 Occ=0.000000D+00 E= 8.876238D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.922410 4 C s 275 -6.443425 10 C s 188 -4.057671 7 C s 130 -3.822913 5 F s 185 -3.729832 7 C px 189 3.350350 7 C px 102 3.046137 4 C px 333 2.877508 12 F s 100 2.850694 4 C pz 273 -2.724559 10 C py Vector 171 Occ=0.000000D+00 E= 9.146250D-01 MO Center= -3.2D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.806397 10 C s 97 -11.136873 4 C s 186 -7.607865 7 C py 358 -6.508905 13 C s 100 -5.864165 4 C pz 39 5.588596 2 C s 246 4.914506 9 F s 273 4.744551 10 C py 130 4.447119 5 F s 217 -4.191738 8 F s Vector 172 Occ=0.000000D+00 E= 9.720235D-01 MO Center= -6.7D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.849462 2 C s 271 7.087729 10 C s 275 5.154925 10 C s 40 4.722887 2 C px 333 -3.614039 12 F s 98 -3.573992 4 C px 362 -3.530775 13 C s 101 3.504594 4 C s 273 3.030664 10 C py 35 -2.835680 2 C s Vector 173 Occ=0.000000D+00 E= 9.814713D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.990577 7 C s 275 -6.901132 10 C s 358 -5.689182 13 C s 271 4.574293 10 C s 362 4.034690 13 C s 304 -3.130890 11 F s 100 -3.082837 4 C pz 187 2.751245 7 C pz 272 2.327765 10 C px 360 2.228768 13 C py Vector 174 Occ=0.000000D+00 E= 9.976275D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.329589 10 C s 362 -4.614514 13 C s 101 4.262324 4 C s 100 3.764212 4 C pz 159 3.620956 6 F s 186 -3.617006 7 C py 188 -3.608383 7 C s 97 2.731491 4 C s 184 -2.282397 7 C s 420 2.276003 15 F s Vector 175 Occ=0.000000D+00 E= 1.027040D+00 MO Center= 7.9D-02, -7.8D-02, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.052145 2 C s 358 -8.065303 13 C s 97 -7.794193 4 C s 272 -5.511295 10 C px 271 5.156632 10 C s 275 4.138547 10 C s 362 -4.075156 13 C s 99 -3.744261 4 C py 359 3.152164 13 C px 449 2.759528 16 F s Vector 176 Occ=0.000000D+00 E= 1.028973D+00 MO Center= -3.6D-01, 2.3D-01, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.344935 7 C s 184 7.074467 7 C s 101 -6.696539 4 C s 362 -6.097539 13 C s 97 -4.965633 4 C s 185 -3.991547 7 C px 272 3.590515 10 C px 98 -3.292066 4 C px 275 3.300938 10 C s 358 -3.283906 13 C s Vector 177 Occ=0.000000D+00 E= 1.059677D+00 MO Center= 3.7D-02, -1.2D-02, 3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.471922 2 C s 101 -6.692709 4 C s 185 -4.756128 7 C px 360 4.156096 13 C py 97 -3.929792 4 C s 186 -3.525849 7 C py 246 3.333792 9 F s 420 -3.349184 15 F s 274 -3.240433 10 C pz 98 -3.045868 4 C px Vector 178 Occ=0.000000D+00 E= 1.077790D+00 MO Center= -8.0D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.623551 4 C s 188 -11.206851 7 C s 184 -6.648303 7 C s 97 4.833863 4 C s 100 4.502073 4 C pz 43 -4.086947 2 C s 39 -3.986009 2 C s 273 3.745497 10 C py 42 -3.379881 2 C pz 362 3.087990 13 C s Vector 179 Occ=0.000000D+00 E= 1.110219D+00 MO Center= -5.5D-01, 1.2D-01, -8.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.901599 7 C s 271 -7.639748 10 C s 275 -6.335081 10 C s 188 4.845745 7 C s 358 4.494057 13 C s 359 -3.859371 13 C px 449 -3.722696 16 F s 272 3.624772 10 C px 101 -3.541589 4 C s 97 -3.424488 4 C s Vector 180 Occ=0.000000D+00 E= 1.135783D+00 MO Center= 1.3D-02, 6.4D-02, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.970669 4 C s 275 -9.169270 10 C s 97 8.283964 4 C s 271 -6.733101 10 C s 43 -5.493960 2 C s 39 -5.292148 2 C s 186 -4.599034 7 C py 99 4.082585 4 C py 217 -3.409548 8 F s 41 3.336160 2 C py Vector 181 Occ=0.000000D+00 E= 1.146869D+00 MO Center= -5.0D-01, 1.3D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.944672 7 C pz 42 -3.152426 2 C pz 275 -2.921478 10 C s 360 -2.898060 13 C py 246 2.638739 9 F s 43 2.604169 2 C s 72 -2.609473 3 F s 39 2.305868 2 C s 362 2.311078 13 C s 449 2.296332 16 F s Vector 182 Occ=0.000000D+00 E= 1.178792D+00 MO Center= -7.1D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.880702 7 C s 271 -8.834951 10 C s 358 5.209092 13 C s 184 3.786693 7 C s 272 3.455534 10 C px 14 3.419065 1 F s 361 -3.337884 13 C pz 101 -2.949508 4 C s 275 -2.893355 10 C s 42 -2.506153 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190386D+00 MO Center= -4.9D-01, 3.0D-01, 1.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.662357 4 C s 271 9.366824 10 C s 188 -8.651430 7 C s 184 -6.728326 7 C s 358 -5.540026 13 C s 361 4.223403 13 C pz 43 -3.999368 2 C s 42 -3.904504 2 C pz 275 3.266329 10 C s 14 3.181506 1 F s Vector 184 Occ=0.000000D+00 E= 1.205239D+00 MO Center= -3.2D-01, 1.1D-01, -3.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.436879 7 C s 271 -6.004692 10 C s 188 4.746813 7 C s 97 -3.985760 4 C s 39 3.723751 2 C s 358 3.579420 13 C s 187 3.201673 7 C pz 41 -3.024473 2 C py 361 -2.081222 13 C pz 190 2.054997 7 C py Vector 185 Occ=0.000000D+00 E= 1.218674D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.675182 2 C py 271 -5.188084 10 C s 39 -4.504980 2 C s 98 -4.142432 4 C px 184 3.766771 7 C s 99 2.619676 4 C py 10 -2.449699 1 F s 186 2.320982 7 C py 101 -2.266689 4 C s 359 2.269548 13 C px Vector 186 Occ=0.000000D+00 E= 1.243446D+00 MO Center= -7.6D-02, -1.3D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.477308 13 C s 39 5.786468 2 C s 271 -5.785295 10 C s 361 -4.971552 13 C pz 274 -4.186361 10 C pz 184 4.062090 7 C s 43 3.797797 2 C s 99 -3.055975 4 C py 101 -2.593537 4 C s 372 -2.557267 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255639D+00 MO Center= 2.9D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.844192 13 C s 98 3.224563 4 C px 39 3.167071 2 C s 449 -2.801365 16 F s 101 -2.462903 4 C s 275 2.337476 10 C s 359 -2.141303 13 C px 185 1.986797 7 C px 180 -1.949235 7 C s 272 -1.930196 10 C px Vector 188 Occ=0.000000D+00 E= 1.259966D+00 MO Center= -2.7D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.585062 4 C s 188 3.985253 7 C s 184 -3.755014 7 C s 14 3.095719 1 F s 101 -2.973309 4 C s 39 -2.941332 2 C s 333 -2.938763 12 F s 273 2.817284 10 C py 391 2.458102 14 F s 42 -2.310493 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265515D+00 MO Center= 1.5D-01, 2.7D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.171061 7 C s 271 -13.051245 10 C s 97 -8.919003 4 C s 101 5.848739 4 C s 267 4.721972 10 C s 180 -3.961873 7 C s 288 3.609167 10 C dyy 43 -3.551665 2 C s 285 3.160617 10 C dxx 290 3.084385 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286603D+00 MO Center= -6.1D-02, -1.9D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.960984 7 C s 97 3.692759 4 C s 43 3.323699 2 C s 14 3.061846 1 F s 39 -2.820603 2 C s 304 -2.417144 11 F s 242 -2.343550 9 F s 180 2.104699 7 C s 188 -2.090096 7 C s 101 -2.008149 4 C s Vector 191 Occ=0.000000D+00 E= 1.294657D+00 MO Center= -5.4D-02, -5.8D-02, -4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.836429 4 C s 275 3.817169 10 C s 97 -3.340237 4 C s 188 -3.020235 7 C s 72 -2.937399 3 F s 362 -2.826968 13 C s 159 -2.596886 6 F s 100 -2.303846 4 C pz 42 -2.129147 2 C pz 272 -2.060008 10 C px Vector 192 Occ=0.000000D+00 E= 1.299829D+00 MO Center= 7.0D-01, 8.9D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.259665 10 C s 43 -6.063640 2 C s 101 6.074013 4 C s 362 -5.597370 13 C s 420 3.214284 15 F s 184 -2.704756 7 C s 188 -2.703758 7 C s 97 -2.565870 4 C s 186 -2.484974 7 C py 217 -2.393674 8 F s Vector 193 Occ=0.000000D+00 E= 1.310627D+00 MO Center= 1.6D-01, -2.2D-01, -5.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.516689 10 C s 391 2.424462 14 F s 98 -2.252170 4 C px 72 2.203961 3 F s 185 -2.214271 7 C px 101 2.161761 4 C s 97 2.026675 4 C s 449 -1.954111 16 F s 242 1.787271 9 F s 199 -1.721623 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315655D+00 MO Center= 2.8D-01, -6.7D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.426704 10 C s 362 -8.399406 13 C s 43 -4.772185 2 C s 358 3.974045 13 C s 101 3.671344 4 C s 184 -3.529834 7 C s 246 -2.957556 9 F s 271 -2.571859 10 C s 203 2.399737 7 C dzz 365 2.318852 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321447D+00 MO Center= -3.0D-01, 4.8D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.563398 10 C s 188 -4.629369 7 C s 358 -4.198558 13 C s 97 -4.024556 4 C s 43 3.390977 2 C s 329 -3.381407 12 F s 362 2.967934 13 C s 274 2.617677 10 C pz 184 2.468257 7 C s 101 -2.302903 4 C s Vector 196 Occ=0.000000D+00 E= 1.324064D+00 MO Center= -2.2D-01, -1.2D-01, -6.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.660996 4 C px 185 3.292189 7 C px 188 3.293245 7 C s 217 -3.044681 8 F s 184 -2.886000 7 C s 39 2.262875 2 C s 68 2.231826 3 F s 274 2.003803 10 C pz 420 -1.977572 15 F s 187 1.781143 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332640D+00 MO Center= 3.1D-01, 1.0D-01, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.261292 2 C s 101 -8.936134 4 C s 39 -4.373902 2 C s 188 -3.867093 7 C s 184 3.594023 7 C s 159 2.704010 6 F s 275 2.668040 10 C s 103 -2.488452 4 C py 416 -2.383131 15 F s 97 -2.320935 4 C s Vector 198 Occ=0.000000D+00 E= 1.342140D+00 MO Center= 1.2D-01, -1.3D-02, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.297189 4 C s 184 9.792092 7 C s 97 -8.969624 4 C s 188 -6.197148 7 C s 358 -5.385382 13 C s 43 -4.267090 2 C s 93 2.703893 4 C s 98 -2.476880 4 C px 180 -2.399403 7 C s 116 2.282302 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343557D+00 MO Center= -1.3D-01, 8.6D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.666641 13 C s 97 7.176390 4 C s 188 -6.972929 7 C s 39 -6.155420 2 C s 101 5.799828 4 C s 271 -5.580012 10 C s 43 -4.773337 2 C s 449 -3.701785 16 F s 278 -3.544847 10 C pz 275 -3.220328 10 C s Vector 200 Occ=0.000000D+00 E= 1.349959D+00 MO Center= -5.9D-01, -4.1D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.054922 10 C s 275 -6.352676 10 C s 101 6.001564 4 C s 97 -3.081436 4 C s 43 -2.884729 2 C s 362 2.250490 13 C s 267 -2.219034 10 C s 242 2.194079 9 F s 184 -2.047803 7 C s 416 1.957454 15 F s Vector 201 Occ=0.000000D+00 E= 1.355716D+00 MO Center= 1.6D-01, 6.6D-02, 2.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.682364 7 C s 184 -7.698458 7 C s 275 -6.217453 10 C s 271 5.420145 10 C s 362 -3.597123 13 C s 97 3.426203 4 C s 274 -3.306085 10 C pz 278 2.910401 10 C pz 43 -2.884987 2 C s 187 -2.673877 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359491D+00 MO Center= -1.8D-01, -4.7D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.725751 7 C s 362 -5.975335 13 C s 101 -5.421291 4 C s 43 4.143466 2 C s 39 3.943630 2 C s 213 3.418421 8 F s 217 -3.336214 8 F s 271 2.803726 10 C s 191 2.632380 7 C pz 391 2.346210 14 F s Vector 203 Occ=0.000000D+00 E= 1.365633D+00 MO Center= 1.2D-01, 9.0D-02, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.043157 2 C s 101 -10.360516 4 C s 362 -9.055778 13 C s 275 8.568109 10 C s 103 -4.596878 4 C py 278 3.225359 10 C pz 45 -2.852757 2 C py 188 -2.846903 7 C s 387 -2.749782 14 F s 391 2.613095 14 F s Vector 204 Occ=0.000000D+00 E= 1.372453D+00 MO Center= 1.5D-02, 9.9D-02, 5.8D-04, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.859481 4 C s 188 -9.654475 7 C s 275 9.469827 10 C s 362 -7.630299 13 C s 43 -6.322366 2 C s 97 -4.614452 4 C s 184 3.740189 7 C s 271 -3.315926 10 C s 189 3.074096 7 C px 39 -2.953653 2 C s Vector 205 Occ=0.000000D+00 E= 1.379335D+00 MO Center= 3.9D-01, 3.2D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.498417 10 C s 101 -8.386676 4 C s 188 -6.695358 7 C s 189 -4.591129 7 C px 271 -3.880093 10 C s 191 -3.579709 7 C pz 276 -3.082575 10 C px 97 3.048202 4 C s 278 -2.947698 10 C pz 102 -2.380978 4 C px Vector 206 Occ=0.000000D+00 E= 1.384549D+00 MO Center= 4.5D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.578602 10 C s 188 -6.899731 7 C s 362 -5.678422 13 C s 43 4.985674 2 C s 358 -3.388816 13 C s 300 3.333195 11 F s 387 2.264421 14 F s 97 -2.176310 4 C s 272 -2.172329 10 C px 271 -2.086424 10 C s Vector 207 Occ=0.000000D+00 E= 1.387141D+00 MO Center= -2.6D-02, 2.7D-01, 6.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.845279 4 C s 362 -4.474612 13 C s 188 -4.265575 7 C s 184 3.928244 7 C s 358 3.487328 13 C s 97 2.695132 4 C s 43 -2.466026 2 C s 189 2.429222 7 C px 126 2.308095 5 F s 10 -2.160846 1 F s Vector 208 Occ=0.000000D+00 E= 1.391958D+00 MO Center= 2.1D-03, 4.1D-01, -5.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.480155 7 C s 275 -15.558263 10 C s 101 -9.005682 4 C s 362 6.733826 13 C s 39 -5.362116 2 C s 97 4.403053 4 C s 102 -3.911350 4 C px 300 -3.290946 11 F s 43 -3.236089 2 C s 14 2.289160 1 F s Vector 209 Occ=0.000000D+00 E= 1.396170D+00 MO Center= -7.7D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.466923 7 C s 101 -11.129605 4 C s 184 7.355775 7 C s 358 -7.074595 13 C s 275 -3.611283 10 C s 274 3.506368 10 C pz 102 -3.098952 4 C px 445 2.711561 16 F s 278 2.696117 10 C pz 189 -2.228014 7 C px Vector 210 Occ=0.000000D+00 E= 1.409112D+00 MO Center= 1.8D-01, 1.1D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.736196 4 C s 275 -17.556421 10 C s 362 6.806802 13 C s 189 6.014179 7 C px 358 -5.054101 13 C s 271 5.019602 10 C s 184 -4.657230 7 C s 43 -4.404168 2 C s 191 3.911901 7 C pz 277 3.863254 10 C py Vector 211 Occ=0.000000D+00 E= 1.413288D+00 MO Center= -4.8D-01, 9.5D-01, -2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.635762 2 C s 43 -4.924315 2 C s 362 -4.493530 13 C s 275 4.211561 10 C s 188 3.629011 7 C s 97 -3.143002 4 C s 416 -3.074716 15 F s 10 -3.029604 1 F s 14 3.031683 1 F s 99 -2.463448 4 C py Vector 212 Occ=0.000000D+00 E= 1.419617D+00 MO Center= 7.8D-01, -2.1D-01, 4.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.950984 7 C s 275 -17.395865 10 C s 362 4.910557 13 C s 101 -3.911225 4 C s 191 3.439247 7 C pz 278 2.560599 10 C pz 276 2.383642 10 C px 277 2.391525 10 C py 271 -2.225339 10 C s 155 1.636060 6 F s Vector 213 Occ=0.000000D+00 E= 1.426445D+00 MO Center= -2.3D-02, -4.3D-01, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.941737 10 C s 362 -8.848371 13 C s 271 -4.762859 10 C s 43 4.664396 2 C s 188 -4.669085 7 C s 278 4.361147 10 C pz 358 4.328454 13 C s 97 3.818793 4 C s 213 -2.882407 8 F s 103 -2.755275 4 C py Vector 214 Occ=0.000000D+00 E= 1.430661D+00 MO Center= -3.8D-01, 5.8D-02, -1.2D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.216532 7 C s 101 -20.811827 4 C s 275 -20.870380 10 C s 102 -4.788325 4 C px 278 4.465904 10 C pz 190 4.303405 7 C py 191 4.268628 7 C pz 43 4.228545 2 C s 246 -4.065733 9 F s 276 3.193991 10 C px Vector 215 Occ=0.000000D+00 E= 1.437267D+00 MO Center= 3.3D-01, -2.4D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.504197 7 C s 101 -13.184749 4 C s 358 -5.788026 13 C s 97 5.579871 4 C s 43 4.846265 2 C s 362 -3.711598 13 C s 271 -3.646576 10 C s 361 -2.998554 13 C pz 275 -2.383256 10 C s 416 2.383159 15 F s Vector 216 Occ=0.000000D+00 E= 1.443200D+00 MO Center= -5.8D-01, 2.0D-01, 2.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.165355 7 C s 43 -9.215861 2 C s 184 -5.831275 7 C s 39 -4.576500 2 C s 103 4.005265 4 C py 189 -3.416999 7 C px 360 -3.185190 13 C py 99 -3.117645 4 C py 41 -2.665641 2 C py 102 -2.665949 4 C px Vector 217 Occ=0.000000D+00 E= 1.458967D+00 MO Center= -1.4D-01, 1.5D-01, 7.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.095903 2 C s 101 -5.897487 4 C s 188 4.402149 7 C s 271 4.142394 10 C s 72 -2.957368 3 F s 362 2.901824 13 C s 387 2.749343 14 F s 333 -2.576807 12 F s 97 -2.451378 4 C s 184 -2.432311 7 C s Vector 218 Occ=0.000000D+00 E= 1.464853D+00 MO Center= 9.7D-02, 3.5D-01, -8.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.435972 13 C s 188 -8.405744 7 C s 275 -7.679330 10 C s 271 7.534753 10 C s 43 6.409371 2 C s 278 -3.963710 10 C pz 365 -2.677463 13 C pz 101 -2.614454 4 C s 449 -2.481531 16 F s 130 2.377714 5 F s Vector 219 Occ=0.000000D+00 E= 1.466703D+00 MO Center= 3.5D-02, 4.3D-02, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.729077 4 C s 188 -8.533256 7 C s 39 -5.869849 2 C s 97 4.700807 4 C s 189 3.800470 7 C px 43 -3.228681 2 C s 126 3.168247 5 F s 130 -2.978805 5 F s 102 2.643205 4 C px 274 -2.640528 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482498D+00 MO Center= -4.5D-01, 3.6D-01, -2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.156685 10 C s 101 7.787915 4 C s 362 -6.803394 13 C s 184 -6.487710 7 C s 130 -4.281676 5 F s 333 -3.717831 12 F s 358 3.674024 13 C s 43 -3.404258 2 C s 159 -3.314536 6 F s 329 3.211477 12 F s Vector 221 Occ=0.000000D+00 E= 1.487936D+00 MO Center= 1.2D-01, -2.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.026859 4 C s 358 5.523754 13 C s 362 -4.076373 13 C s 271 -3.814264 10 C s 188 3.568076 7 C s 246 -3.252304 9 F s 387 -2.974010 14 F s 184 -2.841409 7 C s 274 -2.686930 10 C pz 191 2.588944 7 C pz Vector 222 Occ=0.000000D+00 E= 1.497978D+00 MO Center= -3.7D-01, 1.8D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.581301 10 C s 43 -6.122828 2 C s 362 -5.913853 13 C s 101 -4.507116 4 C s 39 -3.889701 2 C s 97 -3.756080 4 C s 358 -3.662462 13 C s 271 3.441915 10 C s 68 -3.159893 3 F s 188 3.119465 7 C s Vector 223 Occ=0.000000D+00 E= 1.501419D+00 MO Center= -3.9D-02, 5.1D-02, -3.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.458323 10 C s 101 -13.510705 4 C s 362 -10.555766 13 C s 39 8.987719 2 C s 43 6.799994 2 C s 304 -4.967171 11 F s 185 4.747356 7 C px 97 4.440216 4 C s 276 -4.426284 10 C px 333 -3.989017 12 F s Vector 224 Occ=0.000000D+00 E= 1.509963D+00 MO Center= 3.4D-01, -2.5D-01, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.020811 13 C s 188 8.530904 7 C s 275 -6.799206 10 C s 420 -4.132578 15 F s 391 -3.964280 14 F s 354 -3.588481 13 C s 359 3.560754 13 C px 184 3.295516 7 C s 39 3.274105 2 C s 445 3.101716 16 F s Vector 225 Occ=0.000000D+00 E= 1.516965D+00 MO Center= -6.7D-01, -1.9D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.980588 4 C s 43 -10.779431 2 C s 358 8.344642 13 C s 39 6.020652 2 C s 362 -4.694139 13 C s 130 -4.140235 5 F s 217 -4.053926 8 F s 72 -3.208573 3 F s 449 -3.173042 16 F s 102 3.093355 4 C px Vector 226 Occ=0.000000D+00 E= 1.541253D+00 MO Center= 1.5D-01, -1.4D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.207292 10 C s 101 -12.240751 4 C s 362 -6.874851 13 C s 271 6.010912 10 C s 358 5.149899 13 C s 97 -4.679086 4 C s 43 4.169191 2 C s 189 -3.982208 7 C px 391 -3.765998 14 F s 130 3.527712 5 F s Vector 227 Occ=0.000000D+00 E= 1.542454D+00 MO Center= -1.0D-01, 3.0D-01, -3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.809471 4 C s 275 16.697044 10 C s 188 -14.268412 7 C s 43 -13.945959 2 C s 362 -9.332024 13 C s 97 -8.064906 4 C s 358 -6.678306 13 C s 184 6.216583 7 C s 333 -5.467182 12 F s 130 -4.804248 5 F s Vector 228 Occ=0.000000D+00 E= 1.545333D+00 MO Center= -3.4D-01, 7.6D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.326461 10 C s 188 -13.472034 7 C s 101 9.275223 4 C s 271 -8.288604 10 C s 358 7.552034 13 C s 39 -7.376075 2 C s 184 6.778606 7 C s 362 -5.957730 13 C s 43 -4.252603 2 C s 97 4.063225 4 C s Vector 229 Occ=0.000000D+00 E= 1.557073D+00 MO Center= 4.0D-01, -3.1D-02, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.840364 7 C s 362 -6.230455 13 C s 275 4.910727 10 C s 271 -4.866135 10 C s 184 -4.251127 7 C s 97 -3.581538 4 C s 43 -3.552352 2 C s 217 -2.543510 8 F s 290 2.418203 10 C dzz 40 2.197725 2 C px Vector 230 Occ=0.000000D+00 E= 1.581573D+00 MO Center= -5.5D-01, 2.3D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -16.479569 4 C s 39 15.682606 2 C s 43 12.517303 2 C s 246 4.548497 9 F s 35 -4.087084 2 C s 97 3.805676 4 C s 275 3.748497 10 C s 358 -3.425445 13 C s 58 -3.365089 2 C dzz 103 -3.333948 4 C py Vector 231 Occ=0.000000D+00 E= 1.583286D+00 MO Center= -3.3D-01, -2.0D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.000613 4 C s 358 -10.652463 13 C s 271 -7.005313 10 C s 97 6.123035 4 C s 43 -6.046398 2 C s 188 -4.593037 7 C s 39 4.488159 2 C s 275 -3.961409 10 C s 184 3.849506 7 C s 333 3.611906 12 F s Vector 232 Occ=0.000000D+00 E= 1.590736D+00 MO Center= 4.5D-01, -2.5D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.481656 7 C s 101 -12.078199 4 C s 362 -10.164241 13 C s 275 8.780790 10 C s 217 -6.302971 8 F s 184 6.234281 7 C s 333 -5.507828 12 F s 246 -5.177496 9 F s 39 4.926543 2 C s 271 4.558510 10 C s Vector 233 Occ=0.000000D+00 E= 1.609220D+00 MO Center= -4.9D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.894398 10 C s 97 -9.575824 4 C s 43 -5.486737 2 C s 358 4.725761 13 C s 188 4.584890 7 C s 184 -4.527918 7 C s 333 -3.830949 12 F s 275 -3.714984 10 C s 362 3.052419 13 C s 101 2.729940 4 C s Vector 234 Occ=0.000000D+00 E= 1.616530D+00 MO Center= -2.3D-01, 7.8D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.596226 4 C s 271 -13.632107 10 C s 275 -11.432509 10 C s 358 -10.669711 13 C s 101 9.513381 4 C s 333 4.640858 12 F s 43 -4.553907 2 C s 187 4.183627 7 C pz 93 -4.109857 4 C s 130 -3.967174 5 F s Vector 235 Occ=0.000000D+00 E= 1.623984D+00 MO Center= 1.1D-01, -3.8D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.056664 7 C s 101 9.979922 4 C s 39 -8.021855 2 C s 180 -7.691712 7 C s 43 -7.283888 2 C s 275 6.118284 10 C s 198 -6.059487 7 C dxx 358 -5.978400 13 C s 246 -5.926347 9 F s 217 -5.440057 8 F s Vector 236 Occ=0.000000D+00 E= 1.646392D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.495599 13 C s 271 -12.052829 10 C s 97 11.254610 4 C s 101 8.279873 4 C s 43 -6.562601 2 C s 39 6.119277 2 C s 275 -5.723247 10 C s 354 -4.865648 13 C s 362 4.336529 13 C s 375 -3.982728 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.665175D+00 MO Center= 4.5D-01, 5.3D-02, 9.5D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.927318 7 C s 188 13.082230 7 C s 101 -10.252806 4 C s 358 -7.870236 13 C s 275 -6.171749 10 C s 97 -6.094218 4 C s 43 4.827284 2 C s 180 -4.815202 7 C s 203 -3.990664 7 C dzz 39 -3.609457 2 C s Vector 238 Occ=0.000000D+00 E= 1.665823D+00 MO Center= -1.7D-02, -3.2D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.626001 7 C s 275 -9.878917 10 C s 358 -9.574099 13 C s 188 7.863864 7 C s 39 -6.883914 2 C s 97 -6.641579 4 C s 271 -6.619670 10 C s 362 5.100354 13 C s 180 -4.440692 7 C s 201 -4.120219 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694260D+00 MO Center= -2.5D-03, -1.7D-01, 1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 27.030097 10 C s 358 -20.207091 13 C s 97 19.829599 4 C s 101 9.264657 4 C s 39 -8.681667 2 C s 275 7.250564 10 C s 267 -6.625767 10 C s 184 -5.847988 7 C s 159 -5.406147 6 F s 362 -5.221824 13 C s Vector 240 Occ=0.000000D+00 E= 1.710307D+00 MO Center= -1.4D-01, 3.3D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.727764 2 C s 97 -13.539727 4 C s 358 -10.278943 13 C s 43 6.028959 2 C s 35 -4.966106 2 C s 272 -4.919628 10 C px 40 4.760244 2 C px 188 -4.628466 7 C s 186 -4.497754 7 C py 184 -4.414973 7 C s Vector 241 Occ=0.000000D+00 E= 1.750197D+00 MO Center= -2.1D-01, 3.6D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.282503 4 C s 39 19.041596 2 C s 271 13.526072 10 C s 101 9.504356 4 C s 358 -8.231853 13 C s 275 -7.579839 10 C s 35 -6.049343 2 C s 93 5.025003 4 C s 53 -4.554876 2 C dxx 56 -3.699187 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771287D+00 MO Center= 9.7D-02, -3.1D-01, 1.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.387097 7 C s 271 -13.249575 10 C s 358 11.556594 13 C s 97 -10.606707 4 C s 188 -10.414346 7 C s 275 5.562377 10 C s 180 -5.488976 7 C s 198 -3.960619 7 C dxx 213 -3.939864 8 F s 203 -3.664663 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792873D+00 MO Center= -1.9D-01, 2.7D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.228733 10 C s 184 -4.521171 7 C s 242 3.198258 9 F s 126 -3.065069 5 F s 304 -3.066625 11 F s 100 2.796227 4 C pz 213 -2.713606 8 F s 267 -2.720996 10 C s 387 -2.690497 14 F s 288 -2.487518 10 C dyy Vector 244 Occ=0.000000D+00 E= 1.829381D+00 MO Center= -2.1D-01, 4.0D-01, 5.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.755200 2 C s 271 6.395636 10 C s 97 5.466360 4 C s 184 4.744698 7 C s 242 -3.377320 9 F s 445 -3.092210 16 F s 187 -2.809177 7 C pz 329 -2.580844 12 F s 10 -2.507459 1 F s 68 -2.436026 3 F s Vector 245 Occ=0.000000D+00 E= 1.958161D+00 MO Center= 1.2D-02, -1.4D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.769149 7 C s 275 -4.787282 10 C s 97 -3.710832 4 C s 39 2.831893 2 C s 101 -2.677416 4 C s 358 -2.232346 13 C s 449 1.385197 16 F s 276 1.056893 10 C px 271 0.980736 10 C s 191 0.970909 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975611D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.555457 4 C s 39 -4.197448 2 C s 184 -3.084952 7 C s 275 2.217187 10 C s 362 -2.005050 13 C s 188 1.956470 7 C s 271 1.770093 10 C s 43 -1.302832 2 C s 185 1.281495 7 C px 93 -1.153184 4 C s Vector 247 Occ=0.000000D+00 E= 1.991535D+00 MO Center= 2.7D-01, -8.0D-04, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.960678 2 C s 97 -3.239217 4 C s 188 -1.912684 7 C s 43 1.892730 2 C s 358 1.706952 13 C s 189 1.401482 7 C px 40 1.384480 2 C px 35 -1.215664 2 C s 246 1.180824 9 F s 187 1.011520 7 C pz Vector 248 Occ=0.000000D+00 E= 2.001806D+00 MO Center= 1.1D-02, 3.3D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.460463 2 C s 188 -3.175351 7 C s 184 -2.241168 7 C s 97 -1.905398 4 C s 271 1.845102 10 C s 358 -1.774734 13 C s 14 -1.620337 1 F s 100 1.513181 4 C pz 101 1.462097 4 C s 273 -1.441655 10 C py Vector 249 Occ=0.000000D+00 E= 2.009960D+00 MO Center= 2.1D-02, -7.8D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.997378 10 C s 101 3.759101 4 C s 188 -3.766194 7 C s 97 -2.215288 4 C s 43 -1.859432 2 C s 39 1.356409 2 C s 126 1.314110 5 F s 362 -1.129004 13 C s 445 1.115308 16 F s 100 -1.054475 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028432D+00 MO Center= -4.4D-01, -8.2D-02, -5.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.773961 4 C s 39 4.441198 2 C s 187 2.311781 7 C pz 188 2.003740 7 C s 275 1.544057 10 C s 272 1.502168 10 C px 274 1.438623 10 C pz 93 1.337209 4 C s 184 1.188868 7 C s 242 1.131221 9 F s Vector 251 Occ=0.000000D+00 E= 2.036848D+00 MO Center= 6.1D-01, -1.2D-01, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.284381 4 C s 39 -2.937058 2 C s 184 -2.543409 7 C s 358 -2.472026 13 C s 43 -2.451331 2 C s 188 -2.421514 7 C s 97 2.366133 4 C s 360 1.693270 13 C py 449 -1.572324 16 F s 391 1.536654 14 F s Vector 252 Occ=0.000000D+00 E= 2.044073D+00 MO Center= 7.3D-01, -1.9D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.780575 2 C s 184 -2.265354 7 C s 272 1.999090 10 C px 300 -1.944816 11 F s 275 -1.923162 10 C s 329 -1.867823 12 F s 362 1.876450 13 C s 358 1.854587 13 C s 97 1.796513 4 C s 359 -1.653980 13 C px Vector 253 Occ=0.000000D+00 E= 2.054118D+00 MO Center= 8.1D-02, 3.3D-02, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.827431 7 C s 362 -4.437496 13 C s 275 3.152636 10 C s 43 -2.790915 2 C s 39 2.438221 2 C s 184 2.389966 7 C s 358 1.885616 13 C s 333 -1.806018 12 F s 217 -1.627727 8 F s 271 1.565698 10 C s Vector 254 Occ=0.000000D+00 E= 2.063837D+00 MO Center= 6.2D-02, -2.2D-01, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.743783 10 C s 97 -4.101546 4 C s 271 2.993867 10 C s 101 -2.764538 4 C s 188 -2.541823 7 C s 39 1.720906 2 C s 43 1.642588 2 C s 358 -1.509568 13 C s 184 -1.468915 7 C s 362 -1.444216 13 C s Vector 255 Occ=0.000000D+00 E= 2.073636D+00 MO Center= -2.4D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.587537 13 C s 101 4.158999 4 C s 362 -3.698534 13 C s 274 -2.686777 10 C pz 39 2.620700 2 C s 97 -2.486846 4 C s 184 -2.273166 7 C s 271 -1.661162 10 C s 189 1.576845 7 C px 278 1.489350 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086102D+00 MO Center= 7.9D-02, 4.4D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.769073 7 C s 43 -3.958660 2 C s 184 3.404878 7 C s 14 2.434945 1 F s 271 -2.360593 10 C s 39 -2.302834 2 C s 97 2.221639 4 C s 101 2.137127 4 C s 217 -1.607836 8 F s 358 1.541661 13 C s Vector 257 Occ=0.000000D+00 E= 2.091206D+00 MO Center= 5.0D-01, -4.0D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.229303 2 C s 358 5.172082 13 C s 188 -4.841821 7 C s 101 4.127815 4 C s 184 -3.384352 7 C s 97 2.864095 4 C s 35 -1.724803 2 C s 271 -1.713439 10 C s 354 -1.520288 13 C s 43 -1.506302 2 C s Vector 258 Occ=0.000000D+00 E= 2.100427D+00 MO Center= 2.3D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.576141 10 C s 97 3.843304 4 C s 358 2.257161 13 C s 101 -2.057448 4 C s 189 -1.980050 7 C px 213 -1.911197 8 F s 362 -1.732783 13 C s 271 -1.636139 10 C s 304 -1.473009 11 F s 185 1.449727 7 C px Vector 259 Occ=0.000000D+00 E= 2.112478D+00 MO Center= -4.6D-01, -9.6D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.000595 7 C s 101 -6.703297 4 C s 271 -5.948087 10 C s 39 4.406595 2 C s 184 -4.113623 7 C s 275 -2.826046 10 C s 99 -2.390521 4 C py 98 1.990937 4 C px 102 -1.957236 4 C px 41 -1.568787 2 C py Vector 260 Occ=0.000000D+00 E= 2.116731D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.953622 4 C s 39 4.331745 2 C s 184 -3.472878 7 C s 188 -3.059860 7 C s 271 -2.877772 10 C s 101 2.534214 4 C s 130 -1.878776 5 F s 35 -1.642554 2 C s 185 1.263821 7 C px 93 -1.241733 4 C s Vector 261 Occ=0.000000D+00 E= 2.135373D+00 MO Center= -6.0D-01, 3.8D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.600409 4 C s 275 3.879057 10 C s 271 2.735469 10 C s 184 -2.542760 7 C s 188 -2.040332 7 C s 93 -1.837249 4 C s 126 -1.557761 5 F s 358 -1.557445 13 C s 100 1.499526 4 C pz 116 -1.389964 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147746D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.180116 13 C s 184 -6.709577 7 C s 275 -2.938947 10 C s 362 2.771995 13 C s 39 -2.682634 2 C s 274 -2.649779 10 C pz 185 -2.455253 7 C px 354 -2.405814 13 C s 97 -2.205137 4 C s 217 1.891474 8 F s Vector 263 Occ=0.000000D+00 E= 2.181646D+00 MO Center= -5.7D-01, 3.1D-01, -5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.915513 7 C s 271 -6.490106 10 C s 97 -3.274830 4 C s 188 3.277566 7 C s 358 3.268125 13 C s 329 1.798574 12 F s 246 -1.688160 9 F s 98 -1.551875 4 C px 361 -1.439550 13 C pz 267 1.305005 10 C s Vector 264 Occ=0.000000D+00 E= 2.201817D+00 MO Center= 4.1D-01, 5.7D-02, -4.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.767233 10 C s 39 4.968823 2 C s 97 -4.779902 4 C s 333 -3.194856 12 F s 186 -3.042412 7 C py 267 -2.630264 10 C s 275 2.467152 10 C s 273 2.426777 10 C py 362 -1.864593 13 C s 329 -1.822672 12 F s Vector 265 Occ=0.000000D+00 E= 2.221609D+00 MO Center= -6.8D-01, 4.6D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.490289 4 C s 39 -5.171076 2 C s 188 4.017239 7 C s 362 -2.919733 13 C s 43 -2.755242 2 C s 101 2.438345 4 C s 93 -2.170436 4 C s 35 1.904762 2 C s 130 -1.793912 5 F s 217 -1.779360 8 F s Vector 266 Occ=0.000000D+00 E= 2.236473D+00 MO Center= -3.1D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.921223 10 C s 184 -4.223068 7 C s 39 -3.629048 2 C s 101 2.347137 4 C s 304 -2.242709 11 F s 275 2.227696 10 C s 97 1.823693 4 C s 42 -1.607925 2 C pz 362 -1.550735 13 C s 267 -1.466242 10 C s Vector 267 Occ=0.000000D+00 E= 2.280240D+00 MO Center= 1.2D-01, -3.4D-01, 1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.153375 7 C s 358 -7.616735 13 C s 101 4.559847 4 C s 97 -3.756922 4 C s 180 -3.089560 7 C s 213 -2.391153 8 F s 43 -2.247001 2 C s 271 2.234207 10 C s 217 -2.210174 8 F s 203 -2.003512 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.293834D+00 MO Center= 6.3D-02, -2.6D-01, 1.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.858051 10 C s 184 -10.506666 7 C s 275 -4.239080 10 C s 187 -3.514493 7 C pz 188 3.137204 7 C s 267 -2.921341 10 C s 43 -2.688005 2 C s 272 -2.419036 10 C px 358 -2.373821 13 C s 180 2.296366 7 C s Vector 269 Occ=0.000000D+00 E= 2.318743D+00 MO Center= 2.4D-01, 6.6D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.459132 10 C s 275 4.743064 10 C s 184 3.981224 7 C s 358 3.256632 13 C s 242 -2.810278 9 F s 39 -2.377340 2 C s 362 -2.028804 13 C s 187 -1.971762 7 C pz 333 -1.925293 12 F s 246 -1.860344 9 F s Vector 270 Occ=0.000000D+00 E= 2.329995D+00 MO Center= -1.4D-01, 5.3D-02, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.241966 7 C s 358 5.002212 13 C s 39 -3.871739 2 C s 272 2.696485 10 C px 100 2.385037 4 C pz 304 -2.294880 11 F s 97 -2.035051 4 C s 186 1.865455 7 C py 246 -1.744475 9 F s 159 1.685751 6 F s Vector 271 Occ=0.000000D+00 E= 2.337678D+00 MO Center= 3.2D-02, 1.5D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.771781 4 C s 184 -12.036269 7 C s 188 7.542424 7 C s 275 -4.777225 10 C s 101 -4.246662 4 C s 93 -3.159031 4 C s 271 3.078505 10 C s 180 2.876238 7 C s 98 1.836319 4 C px 114 -1.811037 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.388894D+00 MO Center= 9.4D-02, -4.0D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.648633 10 C s 184 5.017364 7 C s 97 -3.436839 4 C s 101 -2.661978 4 C s 358 -2.643655 13 C s 100 -2.235794 4 C pz 267 -2.140477 10 C s 359 1.867679 13 C px 43 1.848230 2 C s 126 1.620797 5 F s Vector 273 Occ=0.000000D+00 E= 2.412995D+00 MO Center= 3.0D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.288968 7 C s 97 2.293251 4 C s 275 -1.739899 10 C s 101 -1.490688 4 C s 184 -1.371762 7 C s 329 -0.911690 12 F s 360 0.868436 13 C py 391 0.809194 14 F s 93 -0.804170 4 C s 271 0.800398 10 C s Vector 274 Occ=0.000000D+00 E= 2.426015D+00 MO Center= 1.9D-02, 1.9D-02, -1.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.991205 10 C s 358 -4.817617 13 C s 184 -3.386291 7 C s 361 2.000413 13 C pz 272 -1.907346 10 C px 186 -1.775727 7 C py 275 -1.402916 10 C s 329 -1.069536 12 F s 391 1.008869 14 F s 387 0.970800 14 F s Vector 275 Occ=0.000000D+00 E= 2.445232D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.362325 4 C s 184 3.955852 7 C s 271 2.668213 10 C s 159 -1.816663 6 F s 275 1.757337 10 C s 43 -1.596458 2 C s 213 -1.510590 8 F s 100 -1.443039 4 C pz 155 -1.377005 6 F s 101 1.301623 4 C s Vector 276 Occ=0.000000D+00 E= 2.459785D+00 MO Center= -8.3D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.397730 10 C s 188 2.396215 7 C s 97 -2.333799 4 C s 184 -2.004690 7 C s 187 -1.936926 7 C pz 39 -1.686741 2 C s 267 -1.438629 10 C s 273 -1.390382 10 C py 185 -1.359108 7 C px 101 -1.239969 4 C s Vector 277 Occ=0.000000D+00 E= 2.501289D+00 MO Center= 1.0D-01, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.178580 7 C s 39 -3.325913 2 C s 186 1.820930 7 C py 362 1.820967 13 C s 274 1.452411 10 C pz 358 -1.397557 13 C s 101 -1.267521 4 C s 272 1.236779 10 C px 271 1.151424 10 C s 189 -1.117672 7 C px Vector 278 Occ=0.000000D+00 E= 2.525609D+00 MO Center= -1.5D-02, -1.7D-01, 4.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.034164 10 C s 188 2.927595 7 C s 98 2.128797 4 C px 97 2.069688 4 C s 358 2.052145 13 C s 100 -1.998204 4 C pz 43 -1.838280 2 C s 362 -1.782887 13 C s 39 -1.685821 2 C s 304 -1.667433 11 F s Vector 279 Occ=0.000000D+00 E= 2.538875D+00 MO Center= -3.0D-01, 2.9D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.998619 7 C s 100 2.936204 4 C pz 273 -2.639075 10 C py 126 -2.387719 5 F s 42 2.342240 2 C pz 14 -2.048286 1 F s 333 1.994516 12 F s 358 -1.991895 13 C s 159 1.762903 6 F s 10 -1.641564 1 F s Vector 280 Occ=0.000000D+00 E= 2.555201D+00 MO Center= -3.9D-01, 4.0D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.434127 4 C s 184 5.840102 7 C s 358 -4.328718 13 C s 43 -4.040253 2 C s 275 4.005368 10 C s 362 -3.756870 13 C s 271 2.735897 10 C s 217 -2.543695 8 F s 97 2.098844 4 C s 159 -2.026763 6 F s Vector 281 Occ=0.000000D+00 E= 2.572306D+00 MO Center= -2.6D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.194439 10 C s 97 2.395674 4 C s 362 -2.084027 13 C s 358 1.739870 13 C s 273 1.673477 10 C py 14 -1.560264 1 F s 42 1.530961 2 C pz 246 -1.338730 9 F s 187 -1.332065 7 C pz 242 -1.234775 9 F s Vector 282 Occ=0.000000D+00 E= 2.585491D+00 MO Center= 5.6D-01, -2.0D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.329678 7 C s 97 -5.477030 4 C s 271 3.818155 10 C s 360 3.373278 13 C py 387 2.874555 14 F s 272 -2.523085 10 C px 329 -2.485978 12 F s 391 2.415459 14 F s 275 -2.378840 10 C s 362 2.316886 13 C s Vector 283 Occ=0.000000D+00 E= 2.599788D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.282294 13 C px 416 -3.454049 15 F s 39 3.203830 2 C s 275 2.540062 10 C s 420 -2.546342 15 F s 445 2.546615 16 F s 449 2.077968 16 F s 97 -1.975807 4 C s 374 1.818721 13 C dxz 362 -1.798389 13 C s Vector 284 Occ=0.000000D+00 E= 2.633673D+00 MO Center= 5.5D-01, -2.4D-01, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.122196 7 C s 271 -4.926404 10 C s 188 3.206601 7 C s 358 -3.028101 13 C s 275 -2.929396 10 C s 187 2.899165 7 C pz 360 2.766229 13 C py 272 2.456050 10 C px 97 2.353406 4 C s 217 -2.142727 8 F s Vector 285 Occ=0.000000D+00 E= 2.650242D+00 MO Center= 5.6D-01, -1.5D-01, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.086101 7 C s 358 -4.363993 13 C s 97 -3.507041 4 C s 272 -2.834662 10 C px 300 2.810664 11 F s 100 -2.707825 4 C pz 273 2.341091 10 C py 187 2.142520 7 C pz 304 1.897650 11 F s 242 1.854483 9 F s Vector 286 Occ=0.000000D+00 E= 2.652006D+00 MO Center= -1.7D-01, 5.8D-02, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.100054 10 C s 184 -6.707877 7 C s 39 4.549251 2 C s 97 -3.969830 4 C s 186 -2.527336 7 C py 267 -2.368189 10 C s 100 -1.986711 4 C pz 246 1.973958 9 F s 180 1.817490 7 C s 288 -1.815369 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.671990D+00 MO Center= 8.4D-02, -2.3D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.668473 4 C s 271 -3.589566 10 C s 275 -2.440758 10 C s 126 2.287659 5 F s 100 -2.159535 4 C pz 93 -1.940479 4 C s 184 -1.667656 7 C s 155 -1.642876 6 F s 101 1.604442 4 C s 159 -1.419261 6 F s Vector 288 Occ=0.000000D+00 E= 2.683887D+00 MO Center= -2.3D-01, 9.0D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.555647 7 C py 271 -3.218295 10 C s 213 2.854371 8 F s 184 2.509256 7 C s 39 -2.338800 2 C s 100 1.923993 4 C pz 35 1.894942 2 C s 242 -1.898848 9 F s 201 -1.854180 7 C dyy 217 1.802915 8 F s Vector 289 Occ=0.000000D+00 E= 2.699361D+00 MO Center= -4.8D-01, -1.4D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.802762 6 F s 100 2.273163 4 C pz 186 -2.092560 7 C py 93 -1.996588 4 C s 116 -1.833342 4 C dzz 272 1.708493 10 C px 98 1.559082 4 C px 99 1.542570 4 C py 97 1.474056 4 C s 101 1.398723 4 C s Vector 290 Occ=0.000000D+00 E= 2.721585D+00 MO Center= 4.2D-01, -2.9D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.345282 7 C s 97 -5.448199 4 C s 188 -3.644194 7 C s 362 2.830233 13 C s 180 -2.269924 7 C s 187 2.135944 7 C pz 358 -2.009128 13 C s 361 2.015017 13 C pz 201 -1.848732 7 C dyy 300 -1.612886 11 F s Vector 291 Occ=0.000000D+00 E= 2.736931D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.045182 10 C s 184 -4.672015 7 C s 358 -3.004581 13 C s 273 -2.487409 10 C py 126 2.271260 5 F s 187 -2.201322 7 C pz 288 -2.195640 10 C dyy 267 -2.150320 10 C s 329 1.957456 12 F s 242 -1.695728 9 F s Vector 292 Occ=0.000000D+00 E= 2.789626D+00 MO Center= -5.4D-01, 3.6D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.387044 4 C s 39 -5.428091 2 C s 101 -4.715891 4 C s 184 -4.673600 7 C s 185 2.581246 7 C px 466 2.313717 17 H s 99 2.215814 4 C py 43 2.166873 2 C s 41 1.805256 2 C py 271 1.699123 10 C s Vector 293 Occ=0.000000D+00 E= 2.814694D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.133616 10 C s 101 5.689718 4 C s 358 -5.669767 13 C s 275 -5.078606 10 C s 39 5.026803 2 C s 466 -2.787405 17 H s 267 -2.705397 10 C s 97 -2.459413 4 C s 272 -2.424315 10 C px 362 2.362711 13 C s Vector 294 Occ=0.000000D+00 E= 2.826618D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.804443 10 C s 39 3.564723 2 C s 101 3.535660 4 C s 466 -2.576545 17 H s 43 -2.037215 2 C s 57 1.939704 2 C dyz 97 -1.682898 4 C s 187 -1.628544 7 C pz 99 -1.607132 4 C py 242 -1.607710 9 F s Vector 295 Occ=0.000000D+00 E= 2.914815D+00 MO Center= -1.8D-01, -7.6D-02, 9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.788027 10 C s 271 -5.250182 10 C s 358 4.082072 13 C s 362 -2.928312 13 C s 97 2.889555 4 C s 466 -2.681995 17 H s 185 2.481488 7 C px 354 -2.347642 13 C s 101 -2.313798 4 C s 184 2.162217 7 C s Vector 296 Occ=0.000000D+00 E= 2.939406D+00 MO Center= 3.1D-01, 1.1D-01, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.916231 9 F s 286 2.616780 10 C dxy 185 -2.121824 7 C px 186 -2.130764 7 C py 43 2.049835 2 C s 275 -1.835489 10 C s 203 -1.788840 7 C dzz 466 -1.790415 17 H s 187 1.591778 7 C pz 373 -1.552047 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981937D+00 MO Center= -1.4D+00, 4.8D-01, -7.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.299944 4 C s 275 -3.658549 10 C s 101 3.102447 4 C s 466 -2.672116 17 H s 40 -2.534886 2 C px 43 -2.529200 2 C s 362 2.014830 13 C s 39 -1.842639 2 C s 358 -1.593798 13 C s 116 -1.526159 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000208D+00 MO Center= -6.6D-01, -3.9D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.235822 4 C s 39 3.892037 2 C s 184 3.470451 7 C s 99 -2.717546 4 C py 112 2.561775 4 C dxy 199 2.014473 7 C dxy 213 1.998098 8 F s 186 1.848892 7 C py 273 1.639289 10 C py 333 -1.637684 12 F s Vector 299 Occ=0.000000D+00 E= 3.047525D+00 MO Center= -7.0D-03, -2.4D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.010939 7 C s 271 -3.139649 10 C s 113 2.291659 4 C dxz 187 2.244083 7 C pz 186 2.184264 7 C py 272 2.066185 10 C px 200 2.006443 7 C dxz 100 -1.850720 4 C pz 180 -1.748616 7 C s 466 -1.622927 17 H s Vector 300 Occ=0.000000D+00 E= 3.118015D+00 MO Center= -1.0D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.834700 7 C s 43 2.764944 2 C s 184 2.320190 7 C s 97 -2.168160 4 C s 274 1.921360 10 C pz 213 1.834831 8 F s 99 1.368537 4 C py 201 -1.364796 7 C dyy 358 -1.371077 13 C s 98 -1.344160 4 C px Vector 301 Occ=0.000000D+00 E= 3.136096D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.689218 2 C s 184 2.194210 7 C s 287 -1.866544 10 C dxz 373 1.752238 13 C dxy 271 -1.679630 10 C s 272 1.654143 10 C px 300 -1.561872 11 F s 376 1.530645 13 C dyz 188 -1.464898 7 C s 374 -1.301343 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.153242D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.943250 7 C s 271 1.961515 10 C s 362 -1.811701 13 C s 329 1.780843 12 F s 273 -1.748790 10 C py 184 -1.669685 7 C s 288 -1.599518 10 C dyy 376 1.539888 13 C dyz 289 1.520073 10 C dyz 275 -1.454688 10 C s Vector 303 Occ=0.000000D+00 E= 3.245786D+00 MO Center= -4.3D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.909515 10 C s 188 2.674597 7 C s 416 2.057150 15 F s 329 1.922575 12 F s 126 -1.886966 5 F s 155 -1.764180 6 F s 185 -1.755205 7 C px 358 -1.757049 13 C s 362 -1.720849 13 C s 445 1.725293 16 F s Vector 304 Occ=0.000000D+00 E= 3.306405D+00 MO Center= -4.9D-01, 7.2D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.971755 7 C s 39 2.277498 2 C s 242 -1.876467 9 F s 101 -1.641823 4 C s 275 -1.424324 10 C s 466 1.418283 17 H s 99 -1.205601 4 C py 246 -1.146429 9 F s 53 -1.075778 2 C dxx 186 1.043935 7 C py Vector 305 Occ=0.000000D+00 E= 3.328631D+00 MO Center= -2.9D-02, -5.9D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.380136 7 C s 300 1.064338 11 F s 155 1.040984 6 F s 272 -1.016270 10 C px 100 1.007014 4 C pz 35 -0.966796 2 C s 39 0.860657 2 C s 101 -0.860710 4 C s 466 0.847995 17 H s 159 0.754432 6 F s Vector 306 Occ=0.000000D+00 E= 3.349157D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.691891 2 C dyz 38 1.426026 2 C pz 68 1.423700 3 F s 55 1.247185 2 C dxz 100 1.239108 4 C pz 42 1.204007 2 C pz 54 -1.061180 2 C dxy 126 -0.872906 5 F s 155 0.813294 6 F s 10 -0.788707 1 F s Vector 307 Occ=0.000000D+00 E= 3.366197D+00 MO Center= -2.3D-01, 1.4D-01, -9.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.585104 7 C s 101 -2.254509 4 C s 39 2.035483 2 C s 57 -1.673458 2 C dyz 10 1.440339 1 F s 100 -1.387910 4 C pz 300 -1.391985 11 F s 98 1.270406 4 C px 387 -1.264056 14 F s 185 1.251964 7 C px Vector 308 Occ=0.000000D+00 E= 3.383200D+00 MO Center= 2.3D-01, 1.4D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.927370 4 C s 275 -2.355942 10 C s 188 -2.075565 7 C s 272 -2.061010 10 C px 39 -1.944055 2 C s 300 1.882657 11 F s 466 -1.545843 17 H s 271 1.516366 10 C s 445 1.220057 16 F s 41 1.158109 2 C py Vector 309 Occ=0.000000D+00 E= 3.398458D+00 MO Center= 2.7D-02, -5.4D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.002591 15 F s 275 1.707852 10 C s 39 -1.618001 2 C s 360 -1.551916 13 C py 188 -1.539035 7 C s 374 -1.479689 13 C dxz 271 -1.368425 10 C s 186 1.233476 7 C py 100 -1.110347 4 C pz 361 -1.113215 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431000D+00 MO Center= 1.1D-01, -6.1D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.151961 4 C s 358 2.559666 13 C s 184 -1.985533 7 C s 466 -1.872353 17 H s 242 -1.624294 9 F s 39 -1.579635 2 C s 387 -1.555156 14 F s 360 -1.464433 13 C py 187 -1.436697 7 C pz 300 -1.338758 11 F s Vector 311 Occ=0.000000D+00 E= 3.456107D+00 MO Center= -3.6D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.477814 4 C s 126 -1.767377 5 F s 39 -1.551168 2 C s 300 -1.535754 11 F s 329 -1.436641 12 F s 213 -1.406994 8 F s 374 1.399207 13 C dxz 274 -1.364640 10 C pz 35 1.335477 2 C s 416 -1.322897 15 F s Vector 312 Occ=0.000000D+00 E= 3.460130D+00 MO Center= -1.3D+00, 6.8D-01, -6.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.866137 7 C s 466 -2.267341 17 H s 98 1.854927 4 C px 43 -1.788268 2 C s 97 1.747632 4 C s 41 -1.725745 2 C py 40 -1.505457 2 C px 14 1.279078 1 F s 56 1.177899 2 C dyy 55 1.100740 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465326D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.856735 13 C s 55 1.900694 2 C dxz 155 -1.816168 6 F s 242 -1.611611 9 F s 100 -1.532409 4 C pz 445 -1.469944 16 F s 466 -1.466659 17 H s 202 -1.389107 7 C dyz 42 1.275441 2 C pz 10 -1.209438 1 F s Vector 314 Occ=0.000000D+00 E= 3.483448D+00 MO Center= -1.3D-01, 8.8D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.249082 10 C s 373 2.330117 13 C dxy 101 -2.135791 4 C s 155 1.980909 6 F s 445 1.846320 16 F s 115 -1.560358 4 C dyz 358 -1.509887 13 C s 359 1.501961 13 C px 41 -1.483772 2 C py 362 -1.471011 13 C s Vector 315 Occ=0.000000D+00 E= 3.517566D+00 MO Center= 1.7D-01, -4.6D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.168824 7 C s 101 -4.382402 4 C s 376 -2.468696 13 C dyz 273 -1.781457 10 C py 300 -1.706328 11 F s 358 1.704206 13 C s 272 1.653330 10 C px 374 1.579462 13 C dxz 387 -1.478456 14 F s 391 -1.390821 14 F s Vector 316 Occ=0.000000D+00 E= 3.528459D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.184820 10 C s 374 -2.351554 13 C dxz 362 -2.302112 13 C s 376 -2.037240 13 C dyz 271 1.610947 10 C s 361 -1.592799 13 C pz 267 -1.392654 10 C s 290 -1.368314 10 C dzz 373 1.360178 13 C dxy 97 -1.303674 4 C s Vector 317 Occ=0.000000D+00 E= 3.558628D+00 MO Center= 5.4D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.308664 7 C s 358 4.446710 13 C s 361 -4.414576 13 C pz 275 -4.355451 10 C s 274 -3.525344 10 C pz 271 -2.446209 10 C s 377 1.903041 13 C dzz 272 1.878243 10 C px 287 1.684427 10 C dxz 101 -1.620881 4 C s Vector 318 Occ=0.000000D+00 E= 3.572729D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.606189 4 C s 188 -5.278974 7 C s 99 3.536829 4 C py 54 3.039922 2 C dxy 39 -2.528791 2 C s 41 2.538065 2 C py 275 1.898614 10 C s 43 -1.687638 2 C s 187 -1.433935 7 C pz 114 1.374570 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619344D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.442526 10 C s 185 3.165069 7 C px 187 2.867849 7 C pz 98 2.683128 4 C px 272 2.209165 10 C px 100 1.901388 4 C pz 111 1.801233 4 C dxx 200 1.712555 7 C dxz 97 1.659291 4 C s 274 1.633787 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630208D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.614469 7 C s 39 2.591912 2 C s 185 1.938723 7 C px 43 -1.893048 2 C s 272 1.762179 10 C px 273 -1.634997 10 C py 200 -1.557324 7 C dxz 329 1.513598 12 F s 98 1.474272 4 C px 112 -1.422742 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655519D+00 MO Center= -4.3D-02, -4.5D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.258569 4 C s 43 -3.585827 2 C s 184 -3.295983 7 C s 98 2.685433 4 C px 274 -2.544222 10 C pz 188 -2.528667 7 C s 112 2.463291 4 C dxy 287 2.231282 10 C dxz 186 -2.112651 7 C py 187 -1.978079 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670509D+00 MO Center= -5.8D-01, 3.8D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.124054 4 C s 39 3.817422 2 C s 184 -3.728692 7 C s 40 2.980090 2 C px 43 -2.596883 2 C s 68 -2.316070 3 F s 329 2.141260 12 F s 466 1.999716 17 H s 99 -1.881726 4 C py 36 1.867103 2 C px Vector 323 Occ=0.000000D+00 E= 3.681298D+00 MO Center= -2.3D-01, 7.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.447425 7 C s 101 -2.842705 4 C s 274 2.280770 10 C pz 187 2.178296 7 C pz 287 -2.055411 10 C dxz 126 -2.015317 5 F s 115 -1.981385 4 C dyz 466 1.790896 17 H s 98 -1.664397 4 C px 97 -1.537220 4 C s Vector 324 Occ=0.000000D+00 E= 3.696290D+00 MO Center= 3.1D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.595100 10 C dyz 271 -2.412782 10 C s 97 2.397108 4 C s 185 1.940844 7 C px 115 -1.820119 4 C dyz 287 -1.616597 10 C dxz 113 1.560212 4 C dxz 98 1.529615 4 C px 199 1.386125 7 C dxy 112 1.373154 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703104D+00 MO Center= -2.1D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.012365 4 C s 275 -5.591517 10 C s 112 2.507946 4 C dxy 43 -2.297340 2 C s 186 -2.201211 7 C py 362 2.043336 13 C s 286 -1.763703 10 C dxy 289 -1.756184 10 C dyz 115 1.608855 4 C dyz 246 1.464662 9 F s Vector 326 Occ=0.000000D+00 E= 3.718966D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.141573 7 C s 113 -3.560716 4 C dxz 184 2.703540 7 C s 202 2.148538 7 C dyz 200 -2.050780 7 C dxz 275 -1.822991 10 C s 289 1.614736 10 C dyz 187 1.448345 7 C pz 199 1.412509 7 C dxy 39 -1.251807 2 C s Vector 327 Occ=0.000000D+00 E= 3.794080D+00 MO Center= 1.8D-01, -1.7D-01, -3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.917231 7 C s 275 -5.539379 10 C s 199 -2.791067 7 C dxy 198 -2.680045 7 C dxx 112 -2.328890 4 C dxy 289 2.229233 10 C dyz 290 2.163883 10 C dzz 300 -2.051846 11 F s 329 1.824575 12 F s 200 -1.811946 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822116D+00 MO Center= -5.8D-02, -1.0D-01, -5.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.792679 8 F s 242 -3.767010 9 F s 186 2.773022 7 C py 200 -2.649554 7 C dxz 466 2.222706 17 H s 115 2.195238 4 C dyz 182 2.086018 7 C py 201 -2.025792 7 C dyy 155 -2.009813 6 F s 100 -1.935183 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883114D+00 MO Center= -1.2D-01, -8.9D-03, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.714996 2 C s 466 2.347983 17 H s 40 2.208964 2 C px 185 -2.051736 7 C px 242 1.976568 9 F s 358 -1.891350 13 C s 213 -1.795959 8 F s 274 1.743243 10 C pz 99 -1.733197 4 C py 126 1.738057 5 F s Vector 330 Occ=0.000000D+00 E= 3.949595D+00 MO Center= -6.5D-01, 3.1D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.277774 13 C s 275 -3.166976 10 C s 43 3.000877 2 C s 188 -3.002399 7 C s 466 2.552877 17 H s 155 2.538600 6 F s 416 2.485703 15 F s 126 -2.272705 5 F s 445 -2.275227 16 F s 359 -2.120168 13 C px Vector 331 Occ=0.000000D+00 E= 4.001181D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.245483 3 F s 10 -4.262556 1 F s 275 -3.501395 10 C s 14 2.506206 1 F s 72 -2.414357 3 F s 362 2.375308 13 C s 329 -1.930732 12 F s 155 -1.881845 6 F s 271 1.853875 10 C s 38 1.779945 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036833D+00 MO Center= 2.0D-01, -6.3D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.555281 14 F s 445 -5.416979 16 F s 101 -4.680509 4 C s 275 -3.207826 10 C s 188 2.847316 7 C s 43 2.741075 2 C s 360 2.338506 13 C py 356 2.314746 13 C py 389 2.296268 14 F py 126 -2.056626 5 F s Vector 333 Occ=0.000000D+00 E= 4.048078D+00 MO Center= -1.3D+00, 6.8D-01, -3.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.822904 15 F s 10 3.252148 1 F s 271 -3.127822 10 C s 42 -3.022604 2 C pz 387 -2.099740 14 F s 188 -2.038814 7 C s 101 1.908310 4 C s 68 -1.708181 3 F s 445 -1.630510 16 F s 72 -1.496469 3 F s Vector 334 Occ=0.000000D+00 E= 4.052254D+00 MO Center= -2.5D-02, 3.4D-01, 9.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.905566 15 F s 445 -3.391372 16 F s 68 2.709443 3 F s 184 -2.715627 7 C s 358 -2.196517 13 C s 300 2.169204 11 F s 42 1.840224 2 C pz 387 -1.783723 14 F s 433 -1.543331 15 F dyy 355 -1.512993 13 C px Vector 335 Occ=0.000000D+00 E= 4.101577D+00 MO Center= -5.5D-01, -1.7D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.042870 10 C s 155 4.736876 6 F s 126 -4.116021 5 F s 329 -3.929969 12 F s 362 3.255497 13 C s 97 -3.222532 4 C s 213 3.215821 8 F s 188 3.080732 7 C s 300 2.221088 11 F s 130 1.862126 5 F s Vector 336 Occ=0.000000D+00 E= 4.118626D+00 MO Center= 3.4D-02, 2.8D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.523581 4 C s 242 -5.090451 9 F s 43 -4.068839 2 C s 188 -3.666758 7 C s 416 3.491291 15 F s 68 -3.023016 3 F s 97 -2.992600 4 C s 300 -2.896970 11 F s 329 2.839278 12 F s 10 -2.820336 1 F s Vector 337 Occ=0.000000D+00 E= 4.127612D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.704069 2 C s 184 3.339039 7 C s 155 -2.264704 6 F s 101 1.721044 4 C s 199 -1.705498 7 C dxy 53 -1.571917 2 C dxx 35 -1.524105 2 C s 97 -1.518772 4 C s 112 -1.389673 4 C dxy 40 1.292257 2 C px Vector 338 Occ=0.000000D+00 E= 4.140469D+00 MO Center= 4.7D-01, -6.6D-02, 6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.126903 7 C s 275 -5.115952 10 C s 300 -3.990117 11 F s 416 3.770097 15 F s 358 -3.604645 13 C s 39 -3.336942 2 C s 445 3.169798 16 F s 101 -3.133201 4 C s 213 3.117150 8 F s 10 3.051713 1 F s Vector 339 Occ=0.000000D+00 E= 4.188006D+00 MO Center= 2.1D-01, -1.8D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.988484 11 F s 155 -5.100234 6 F s 101 -4.101528 4 C s 387 3.535181 14 F s 68 -3.114901 3 F s 275 3.041530 10 C s 126 2.973647 5 F s 329 -2.518566 12 F s 100 -2.408120 4 C pz 272 -2.294367 10 C px Vector 340 Occ=0.000000D+00 E= 4.227342D+00 MO Center= 1.9D-01, -2.0D-01, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.054022 9 F s 213 -4.580536 8 F s 358 -4.364279 13 C s 97 -4.030878 4 C s 43 -3.694018 2 C s 445 3.490746 16 F s 10 -3.017202 1 F s 101 2.853106 4 C s 387 2.608144 14 F s 39 2.394795 2 C s Vector 341 Occ=0.000000D+00 E= 4.254625D+00 MO Center= 3.3D-01, 1.9D-01, -2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.365102 10 C s 68 -4.057984 3 F s 101 -3.852225 4 C s 329 -3.868237 12 F s 300 -3.774659 11 F s 155 -3.719799 6 F s 10 -3.488758 1 F s 39 2.775172 2 C s 97 2.673016 4 C s 213 -2.176292 8 F s Vector 342 Occ=0.000000D+00 E= 4.276046D+00 MO Center= 3.1D-01, -1.9D-01, 6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.067004 7 C s 97 -3.662203 4 C s 445 3.226278 16 F s 387 2.692362 14 F s 275 -2.616987 10 C s 213 -2.593975 8 F s 362 2.485918 13 C s 10 1.874728 1 F s 358 -1.817892 13 C s 130 1.740974 5 F s Vector 343 Occ=0.000000D+00 E= 4.285414D+00 MO Center= -3.5D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.212333 4 C s 97 3.221975 4 C s 329 3.033390 12 F s 184 -2.684639 7 C s 126 -2.397420 5 F s 271 -2.117510 10 C s 43 -2.047778 2 C s 188 -1.710988 7 C s 39 -1.441900 2 C s 10 -1.434125 1 F s Vector 344 Occ=0.000000D+00 E= 4.313600D+00 MO Center= -1.1D-01, -5.2D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.522989 4 C s 126 6.215084 5 F s 184 -5.927530 7 C s 43 -5.107440 2 C s 213 4.400650 8 F s 271 4.180821 10 C s 97 -3.904829 4 C s 329 -3.765034 12 F s 155 3.316172 6 F s 188 -3.148679 7 C s Vector 345 Occ=0.000000D+00 E= 4.322573D+00 MO Center= -1.6D-01, 7.4D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.104454 10 C s 329 4.267884 12 F s 362 -4.236947 13 C s 242 4.007811 9 F s 271 -3.198814 10 C s 300 2.621756 11 F s 184 -2.583260 7 C s 126 -2.388436 5 F s 445 2.040041 16 F s 97 1.949033 4 C s Vector 346 Occ=0.000000D+00 E= 4.329252D+00 MO Center= -3.9D-02, -1.9D-01, 8.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.155958 7 C s 184 -7.780315 7 C s 275 -6.069617 10 C s 101 -5.190311 4 C s 242 4.962075 9 F s 213 3.562601 8 F s 10 -3.286935 1 F s 445 -3.146720 16 F s 155 2.281330 6 F s 191 1.889602 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356315D+00 MO Center= 1.7D-01, -1.1D-01, -3.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.860773 4 C s 275 -12.909188 10 C s 362 8.720364 13 C s 43 -8.448914 2 C s 188 -3.526990 7 C s 103 3.144755 4 C py 300 -3.026814 11 F s 126 2.891349 5 F s 304 2.733592 11 F s 155 2.598006 6 F s Vector 348 Occ=0.000000D+00 E= 4.368595D+00 MO Center= 4.1D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.676087 7 C s 275 -12.059336 10 C s 101 -11.830522 4 C s 213 5.038230 8 F s 217 -3.277240 8 F s 242 3.092286 9 F s 191 2.881650 7 C pz 271 -2.805759 10 C s 102 -2.658252 4 C px 246 -2.488007 9 F s Vector 349 Occ=0.000000D+00 E= 4.380647D+00 MO Center= 3.5D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.668669 7 C s 275 -4.092914 10 C s 271 3.697050 10 C s 300 -3.570483 11 F s 213 -2.929870 8 F s 242 2.892766 9 F s 97 -2.702702 4 C s 449 2.555139 16 F s 445 -2.522079 16 F s 101 2.202332 4 C s Vector 350 Occ=0.000000D+00 E= 4.406629D+00 MO Center= -6.3D-02, -1.2D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.208928 10 C s 362 -4.267664 13 C s 242 -3.714283 9 F s 271 3.136359 10 C s 358 -2.964718 13 C s 188 2.675629 7 C s 43 -2.617303 2 C s 184 2.380390 7 C s 126 -2.323742 5 F s 217 -2.193864 8 F s Vector 351 Occ=0.000000D+00 E= 4.418144D+00 MO Center= -6.2D-01, 2.8D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.210791 4 C s 43 -6.365819 2 C s 275 -5.902063 10 C s 97 3.554867 4 C s 188 3.028931 7 C s 329 -2.678808 12 F s 126 2.576550 5 F s 130 -2.554622 5 F s 39 -2.370113 2 C s 213 -2.110159 8 F s Vector 352 Occ=0.000000D+00 E= 4.429542D+00 MO Center= 5.4D-02, 3.2D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.275819 10 C s 362 -6.120295 13 C s 329 5.648881 12 F s 101 4.302628 4 C s 126 4.297207 5 F s 333 -4.136940 12 F s 43 -4.047760 2 C s 130 -3.374003 5 F s 184 -3.380363 7 C s 213 2.350850 8 F s Vector 353 Occ=0.000000D+00 E= 4.477667D+00 MO Center= -2.7D-01, 1.2D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.302872 2 C s 101 -2.459563 4 C s 271 -1.958776 10 C s 213 1.912273 8 F s 97 1.833599 4 C s 362 -1.734724 13 C s 39 1.700886 2 C s 184 -1.673828 7 C s 181 -1.664386 7 C px 358 -1.623819 13 C s Vector 354 Occ=0.000000D+00 E= 4.860767D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.778742 4 C s 43 -5.645413 2 C s 188 -2.587472 7 C s 184 1.511508 7 C s 36 -1.415185 2 C px 275 -1.402194 10 C s 103 1.367546 4 C py 467 1.348211 17 H s 469 -1.203313 17 H px 97 -1.026313 4 C s Vector 355 Occ=0.000000D+00 E= 6.303453D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.087030 7 C s 101 -2.270821 4 C s 278 1.997259 10 C pz 362 -1.828015 13 C s 43 1.334154 2 C s 275 -1.290473 10 C s 190 0.946425 7 C py 384 0.871831 14 F px 271 0.845568 10 C s 380 -0.702284 14 F px Vector 356 Occ=0.000000D+00 E= 6.311562D+00 MO Center= 2.9D-01, -5.0D-01, 3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.842051 7 C s 275 -1.661069 10 C s 43 -1.347579 2 C s 103 0.870580 4 C py 189 -0.830323 7 C px 213 0.756876 8 F s 362 0.658421 13 C s 414 0.636051 15 F py 187 -0.632168 7 C pz 273 -0.617613 10 C py Vector 357 Occ=0.000000D+00 E= 6.323044D+00 MO Center= -4.8D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.004676 7 C s 43 2.806152 2 C s 39 2.035098 2 C s 97 -1.561902 4 C s 101 -1.087523 4 C s 14 -0.874837 1 F s 67 0.838484 3 F pz 275 0.836343 10 C s 362 0.839406 13 C s 103 -0.770975 4 C py Vector 358 Occ=0.000000D+00 E= 6.332533D+00 MO Center= -3.3D-01, 2.4D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.815543 2 C s 184 -1.016642 7 C s 72 -0.768882 3 F s 43 0.749428 2 C s 443 -0.724138 16 F py 41 0.644927 2 C py 188 -0.607431 7 C s 439 0.578893 16 F py 35 -0.564368 2 C s 414 0.543434 15 F py Vector 359 Occ=0.000000D+00 E= 6.334558D+00 MO Center= 5.8D-01, -3.4D-02, 1.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.230519 10 C s 362 -2.382595 13 C s 43 -1.589350 2 C s 97 -1.591837 4 C s 360 -1.166885 13 C py 391 -1.010569 14 F s 189 -0.996609 7 C px 449 0.892739 16 F s 414 -0.866956 15 F py 277 -0.784010 10 C py Vector 360 Occ=0.000000D+00 E= 6.343254D+00 MO Center= 5.6D-02, 1.3D-01, 4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.282197 7 C s 275 -2.299473 10 C s 39 -2.214970 2 C s 43 -1.944940 2 C s 102 -1.168295 4 C px 278 1.142371 10 C pz 101 -1.097987 4 C s 184 1.061951 7 C s 276 0.763024 10 C px 35 0.637186 2 C s Vector 361 Occ=0.000000D+00 E= 6.354441D+00 MO Center= 4.0D-01, 1.2D-01, 9.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.640158 10 C s 362 -3.069799 13 C s 188 -2.805274 7 C s 358 -2.465502 13 C s 101 2.064723 4 C s 184 1.453658 7 C s 43 -1.441262 2 C s 39 -0.945899 2 C s 365 0.914551 13 C pz 449 0.873495 16 F s Vector 362 Occ=0.000000D+00 E= 6.365884D+00 MO Center= -5.7D-01, 4.2D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.249292 10 C s 101 -3.780900 4 C s 189 -3.016363 7 C px 278 -1.837320 10 C pz 191 -1.803905 7 C pz 102 -1.512808 4 C px 188 -1.245486 7 C s 358 1.238804 13 C s 97 1.216322 4 C s 39 -1.178612 2 C s Vector 363 Occ=0.000000D+00 E= 6.380620D+00 MO Center= 1.5D-01, 1.1D-01, 7.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.498613 4 C s 188 -3.742836 7 C s 102 1.603568 4 C px 189 1.264469 7 C px 358 1.149105 13 C s 43 -1.017551 2 C s 184 0.969867 7 C s 39 0.769414 2 C s 97 -0.749196 4 C s 159 -0.728802 6 F s Vector 364 Occ=0.000000D+00 E= 6.397593D+00 MO Center= -1.7D-01, 2.3D-01, 6.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.193506 10 C s 101 -2.395051 4 C s 188 -1.609014 7 C s 449 -1.140161 16 F s 359 -1.020177 13 C px 191 -0.975373 7 C pz 358 0.919295 13 C s 271 -0.911809 10 C s 189 -0.833887 7 C px 362 -0.818653 13 C s Vector 365 Occ=0.000000D+00 E= 6.399538D+00 MO Center= 4.3D-01, -5.8D-02, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.374095 4 C s 188 -2.542975 7 C s 97 -1.999576 4 C s 362 -1.870526 13 C s 39 1.798384 2 C s 358 -1.222454 13 C s 275 1.021777 10 C s 391 0.973223 14 F s 272 -0.894608 10 C px 184 0.847465 7 C s Vector 366 Occ=0.000000D+00 E= 6.404640D+00 MO Center= 2.7D-01, 6.2D-02, 8.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.276143 7 C s 101 3.206826 4 C s 275 2.406907 10 C s 271 -1.556554 10 C s 362 -1.507163 13 C s 43 -1.145820 2 C s 360 -1.051416 13 C py 189 0.927050 7 C px 391 -0.783046 14 F s 102 0.767721 4 C px Vector 367 Occ=0.000000D+00 E= 6.411119D+00 MO Center= -2.1D-01, -7.4D-02, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.320262 13 C s 101 2.227917 4 C s 275 1.985180 10 C s 188 -1.868375 7 C s 271 -1.806273 10 C s 43 -1.137305 2 C s 354 -0.915722 13 C s 420 -0.824132 15 F s 391 -0.751151 14 F s 39 0.694578 2 C s Vector 368 Occ=0.000000D+00 E= 6.415719D+00 MO Center= 2.2D-01, -4.7D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.427589 10 C s 101 1.868362 4 C s 188 -1.619628 7 C s 184 -1.015736 7 C s 217 -0.968495 8 F s 43 -0.959110 2 C s 362 -0.906471 13 C s 210 0.859792 8 F px 186 -0.847315 7 C py 187 -0.845907 7 C pz Vector 369 Occ=0.000000D+00 E= 6.423093D+00 MO Center= -3.6D-01, -2.6D-01, -7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.002904 4 C s 188 -2.717290 7 C s 102 1.531477 4 C px 43 -1.034796 2 C s 362 -0.983019 13 C s 189 0.898913 7 C px 271 -0.882603 10 C s 130 -0.833900 5 F s 152 -0.828111 6 F px 275 0.792664 10 C s Vector 370 Occ=0.000000D+00 E= 6.435724D+00 MO Center= 3.0D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.096573 7 C s 362 -1.973696 13 C s 101 1.587955 4 C s 43 -1.488219 2 C s 184 -1.385007 7 C s 333 -1.356174 12 F s 273 1.210164 10 C py 100 1.155500 4 C pz 130 -1.153552 5 F s 275 1.114347 10 C s Vector 371 Occ=0.000000D+00 E= 6.446362D+00 MO Center= 2.3D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.459739 7 C s 275 -3.467829 10 C s 97 1.715755 4 C s 101 -1.674571 4 C s 271 1.679871 10 C s 362 1.194143 13 C s 187 -1.188066 7 C pz 358 -1.105015 13 C s 217 -1.078580 8 F s 186 -1.025715 7 C py Vector 372 Occ=0.000000D+00 E= 6.457005D+00 MO Center= 5.7D-01, -3.5D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.967139 13 C s 362 1.582069 13 C s 354 -1.225211 13 C s 333 -1.197852 12 F s 272 1.165642 10 C px 246 -1.158105 9 F s 275 1.151333 10 C s 449 -1.133815 16 F s 242 -1.043995 9 F s 43 -0.988189 2 C s Vector 373 Occ=0.000000D+00 E= 6.463730D+00 MO Center= 1.6D-02, 2.8D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.161901 4 C s 43 -3.043544 2 C s 39 2.209508 2 C s 362 2.011562 13 C s 275 -1.916242 10 C s 103 1.550001 4 C py 97 -1.538371 4 C s 271 1.261051 10 C s 99 -1.144815 4 C py 278 -1.011050 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505227D+00 MO Center= -6.3D-01, 1.7D-01, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.540354 4 C s 188 -4.054163 7 C s 275 3.626115 10 C s 184 2.360439 7 C s 362 -1.827756 13 C s 43 -1.427237 2 C s 445 1.308832 16 F s 272 1.124680 10 C px 155 -1.072414 6 F s 102 1.054096 4 C px Vector 375 Occ=0.000000D+00 E= 6.516619D+00 MO Center= -8.2D-01, -3.2D-01, 1.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.299334 7 C s 101 -4.702110 4 C s 275 -3.259897 10 C s 97 3.003967 4 C s 184 -2.936104 7 C s 271 2.305442 10 C s 39 -2.250167 2 C s 191 1.122947 7 C pz 358 -1.123439 13 C s 189 -1.059291 7 C px Vector 376 Occ=0.000000D+00 E= 6.529525D+00 MO Center= 7.4D-01, 1.1D-01, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.205230 7 C s 275 -2.080838 10 C s 97 1.591432 4 C s 101 1.410857 4 C s 159 -1.283173 6 F s 186 -1.233494 7 C py 185 -1.142964 7 C px 217 -1.132598 8 F s 43 -1.043111 2 C s 271 1.013330 10 C s Vector 377 Occ=0.000000D+00 E= 6.543542D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.442153 4 C s 43 -3.236442 2 C s 188 3.218436 7 C s 362 -3.201375 13 C s 97 3.030824 4 C s 275 2.303864 10 C s 217 -2.087874 8 F s 130 -1.836902 5 F s 39 1.496718 2 C s 126 -1.475575 5 F s Vector 378 Occ=0.000000D+00 E= 6.559629D+00 MO Center= 6.9D-01, -1.4D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.840156 10 C s 362 -5.460980 13 C s 184 3.218855 7 C s 188 2.765324 7 C s 246 -1.851986 9 F s 278 1.824206 10 C pz 271 1.794702 10 C s 333 -1.708905 12 F s 242 -1.583189 9 F s 187 -1.498767 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575630D+00 MO Center= -5.0D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.534067 7 C s 184 -3.484944 7 C s 97 3.457385 4 C s 101 3.025921 4 C s 271 -2.847113 10 C s 275 -2.432755 10 C s 189 1.851530 7 C px 39 1.812339 2 C s 304 1.559567 11 F s 43 1.400729 2 C s Vector 380 Occ=0.000000D+00 E= 6.582744D+00 MO Center= 1.2D+00, -2.8D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.897595 10 C s 188 -7.386475 7 C s 271 4.994038 10 C s 184 -4.175612 7 C s 101 3.440253 4 C s 362 -2.982329 13 C s 333 -1.598252 12 F s 304 -1.588029 11 F s 267 -1.400736 10 C s 191 -1.132702 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618730D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.275377 4 C s 43 -5.341120 2 C s 39 -4.864403 2 C s 97 3.970624 4 C s 103 1.390499 4 C py 358 1.221018 13 C s 14 1.190618 1 F s 35 1.109084 2 C s 186 1.083727 7 C py 246 -1.047447 9 F s Vector 382 Occ=0.000000D+00 E= 6.741565D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.250830 7 C s 275 -1.940188 10 C s 271 -1.558411 10 C s 184 1.495079 7 C s 101 1.471129 4 C s 43 -1.231925 2 C s 97 1.237598 4 C s 9 1.002369 1 F pz 39 -0.944169 2 C s 5 -0.744305 1 F pz Vector 383 Occ=0.000000D+00 E= 6.782998D+00 MO Center= 6.1D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.556825 4 C s 385 -1.119405 14 F py 97 1.062659 4 C s 188 -0.983710 7 C s 360 0.844389 13 C py 381 0.826470 14 F py 356 -0.675939 13 C py 273 -0.656548 10 C py 442 0.640878 16 F px 391 0.637664 14 F s Vector 384 Occ=0.000000D+00 E= 6.819397D+00 MO Center= 2.8D-01, -4.0D-01, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.875372 4 C pz 273 -0.771976 10 C py 211 -0.679415 8 F py 329 0.679054 12 F s 297 -0.650201 11 F px 290 0.641573 10 C dzz 185 -0.625427 7 C px 155 0.589641 6 F s 104 0.566048 4 C pz 126 -0.566053 5 F s Vector 385 Occ=0.000000D+00 E= 6.829582D+00 MO Center= 4.8D-01, -5.4D-02, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.973987 7 C s 188 1.957359 7 C s 358 -1.391364 13 C s 362 -1.187791 13 C s 442 -0.978538 16 F px 101 -0.946494 4 C s 180 -0.936334 7 C s 271 0.898073 10 C s 186 -0.879487 7 C py 355 -0.860975 13 C px Vector 386 Occ=0.000000D+00 E= 6.876566D+00 MO Center= -4.9D-02, -5.9D-02, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.820750 7 C s 101 -2.890098 4 C s 275 -2.344440 10 C s 43 1.033327 2 C s 184 0.936454 7 C s 115 -0.820231 4 C dyz 186 0.684990 7 C py 297 -0.680816 11 F px 200 0.666162 7 C dxz 190 0.651755 7 C py Vector 387 Occ=0.000000D+00 E= 6.936962D+00 MO Center= 5.8D-01, -4.0D-01, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.200767 2 C s 358 -0.994091 13 C s 211 0.909346 8 F py 288 0.748485 10 C dyy 99 0.739786 4 C py 241 -0.733879 9 F pz 327 0.716666 12 F py 362 0.705591 13 C s 190 -0.695528 7 C py 97 0.670766 4 C s Vector 388 Occ=0.000000D+00 E= 8.668535D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.434374 13 C s 271 -9.879768 10 C s 184 3.656532 7 C s 354 3.254160 13 C s 372 -3.026243 13 C dxx 375 -3.034727 13 C dyy 377 -2.974916 13 C dzz 366 -2.479672 13 C dxx 369 -2.478119 13 C dyy 371 -2.434564 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677240D+00 MO Center= -3.1D-02, -3.4D-01, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.316168 7 C s 97 -8.919933 4 C s 358 -4.739189 13 C s 271 -3.617830 10 C s 180 2.794914 7 C s 203 -2.774708 7 C dzz 198 -2.734002 7 C dxx 201 -2.712117 7 C dyy 39 2.330367 2 C s 195 -2.212695 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700229D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.531898 2 C s 97 -6.399054 4 C s 271 4.635209 10 C s 184 -4.134477 7 C s 35 3.349604 2 C s 53 -2.994515 2 C dxx 58 -2.848306 2 C dzz 56 -2.827872 2 C dyy 358 2.633843 13 C s 101 -2.506660 4 C s Vector 391 Occ=0.000000D+00 E= 8.722168D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.506167 4 C s 271 -5.666583 10 C s 39 5.351942 2 C s 358 -3.495509 13 C s 35 3.196765 2 C s 93 2.701011 4 C s 267 -2.259140 10 C s 101 -2.135878 4 C s 114 -2.032170 4 C dyy 354 -2.032500 13 C s Vector 392 Occ=0.000000D+00 E= 8.772725D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.586759 7 C s 271 6.337519 10 C s 97 4.402847 4 C s 180 3.300228 7 C s 267 3.064200 10 C s 93 2.558389 4 C s 192 -1.942834 7 C dxx 197 -1.921570 7 C dzz 198 -1.923183 7 C dxx 203 -1.897314 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983922D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.538654 4 C s 188 -1.260610 7 C s 275 1.089310 10 C s 397 -0.950057 14 F dxz 39 -0.865827 2 C s 457 0.765130 16 F dyz 271 0.659141 10 C s 428 -0.617669 15 F dyz 426 0.589827 15 F dxz 101 0.535287 4 C s Vector 394 Occ=0.000000D+00 E= 8.992618D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.795595 4 C s 188 0.725218 7 C s 428 -0.726533 15 F dyz 39 -0.606336 2 C s 395 0.550025 14 F dxx 425 0.545426 15 F dxy 400 -0.526282 14 F dzz 251 -0.520858 9 F dxy 223 0.499376 8 F dxz 43 -0.457854 2 C s Vector 395 Occ=0.000000D+00 E= 9.008063D+00 MO Center= -6.9D-02, -3.1D-02, 9.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.177665 7 C s 39 1.129843 2 C s 358 -1.084185 13 C s 184 -0.858205 7 C s 457 0.856016 16 F dyz 97 -0.661262 4 C s 271 0.585877 10 C s 454 0.588749 16 F dxy 14 -0.541379 1 F s 425 0.525181 15 F dxy Vector 396 Occ=0.000000D+00 E= 9.009497D+00 MO Center= 4.3D-01, 1.5D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.936485 2 C s 425 0.648892 15 F dxy 78 -0.609512 3 F dxz 312 -0.563788 11 F dyz 184 -0.493744 7 C s 254 0.387741 9 F dyz 428 -0.383665 15 F dyz 358 0.370886 13 C s 329 -0.342214 12 F s 20 -0.331522 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010022D+00 MO Center= -1.1D+00, -2.7D-01, -8.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.217643 7 C s 97 1.164526 4 C s 39 -0.980810 2 C s 101 0.753017 4 C s 136 -0.682021 5 F dxz 138 0.669196 5 F dyz 167 0.618424 6 F dyz 187 -0.552162 7 C pz 184 -0.527056 7 C s 165 -0.485787 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020716D+00 MO Center= 7.8D-01, 1.3D-01, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.204556 13 C s 39 1.182188 2 C s 312 -0.917755 11 F dyz 97 0.845616 4 C s 339 0.844053 12 F dxz 188 0.826271 7 C s 362 -0.736799 13 C s 275 0.555020 10 C s 213 0.547776 8 F s 254 -0.445573 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023972D+00 MO Center= -1.4D-01, -6.0D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.968277 7 C s 101 -0.832178 4 C s 251 0.773164 9 F dxy 126 -0.634099 5 F s 39 -0.603730 2 C s 358 -0.531566 13 C s 271 -0.515884 10 C s 78 0.501107 3 F dxz 275 -0.481520 10 C s 100 0.474805 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025995D+00 MO Center= 1.1D+00, -3.0D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.019666 4 C s 223 0.748931 8 F dxz 312 -0.697443 11 F dyz 275 0.588967 10 C s 188 0.582470 7 C s 362 -0.575344 13 C s 425 -0.500736 15 F dxy 426 0.481626 15 F dxz 35 0.476040 2 C s 39 0.446322 2 C s Vector 401 Occ=0.000000D+00 E= 9.067813D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.854601 10 C s 80 0.604553 3 F dyz 362 0.538407 13 C s 77 0.485761 3 F dxy 39 -0.478839 2 C s 101 -0.474832 4 C s 72 0.468452 3 F s 285 -0.464369 10 C dxx 19 -0.459161 1 F dxy 14 -0.444848 1 F s Vector 402 Occ=0.000000D+00 E= 9.082784D+00 MO Center= -3.3D-01, -2.3D-01, -6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.058162 10 C s 358 0.801513 13 C s 135 0.580953 5 F dxy 251 -0.536663 9 F dxy 39 -0.486197 2 C s 164 -0.467284 6 F dxy 267 0.456821 10 C s 136 0.450024 5 F dxz 187 -0.449028 7 C pz 362 -0.450639 13 C s Vector 403 Occ=0.000000D+00 E= 9.087339D+00 MO Center= -7.7D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.190844 10 C s 275 1.030781 10 C s 101 0.764297 4 C s 43 -0.737960 2 C s 77 0.736070 3 F dxy 39 0.601109 2 C s 19 -0.594041 1 F dxy 80 0.591199 3 F dyz 362 -0.559384 13 C s 180 -0.553032 7 C s Vector 404 Occ=0.000000D+00 E= 9.097972D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916450 14 F dxy 397 0.860261 14 F dxz 39 -0.604818 2 C s 180 0.547042 7 C s 454 -0.474538 16 F dxy 402 -0.464607 14 F dxy 403 -0.445057 14 F dxz 271 0.438074 10 C s 428 -0.413892 15 F dyz 184 -0.380621 7 C s Vector 405 Occ=0.000000D+00 E= 9.106155D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.957290 7 C s 39 0.932251 2 C s 455 -0.684658 16 F dxz 101 0.657417 4 C s 275 -0.646404 10 C s 271 -0.564405 10 C s 180 -0.549090 7 C s 362 0.524355 13 C s 339 0.502254 12 F dxz 77 -0.489715 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114233D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.622559 13 C s 97 -0.892763 4 C s 184 0.833135 7 C s 19 0.804845 1 F dxy 180 -0.680477 7 C s 43 0.615856 2 C s 185 -0.519538 7 C px 466 0.488849 17 H s 188 -0.452130 7 C s 333 -0.440854 12 F s Vector 407 Occ=0.000000D+00 E= 9.119164D+00 MO Center= -5.9D-01, 2.6D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.166833 4 C s 19 -0.940373 1 F dxy 164 -0.794185 6 F dxy 362 -0.748290 13 C s 275 0.720025 10 C s 358 -0.675511 13 C s 271 0.545797 10 C s 77 -0.508000 3 F dxy 254 0.503770 9 F dyz 25 0.490184 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126093D+00 MO Center= 6.3D-01, -2.8D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.580340 4 C s 358 -1.482627 13 C s 271 1.340033 10 C s 93 0.672411 4 C s 354 0.617948 13 C s 184 0.589811 7 C s 362 -0.564440 13 C s 189 0.539942 7 C px 372 0.489264 13 C dxx 360 0.473790 13 C py Vector 409 Occ=0.000000D+00 E= 9.133824D+00 MO Center= -2.7D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.274382 10 C s 101 1.071946 4 C s 362 -0.738998 13 C s 338 -0.719497 12 F dxy 188 -0.713759 7 C s 39 -0.624369 2 C s 43 -0.621267 2 C s 97 -0.600094 4 C s 223 -0.505860 8 F dxz 130 0.503057 5 F s Vector 410 Occ=0.000000D+00 E= 9.140450D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.427077 10 C s 186 -0.728743 7 C py 43 0.707622 2 C s 309 -0.710489 11 F dxy 251 0.672321 9 F dxy 252 0.639247 9 F dxz 362 -0.620517 13 C s 225 0.602240 8 F dyz 39 0.591291 2 C s 273 0.527144 10 C py Vector 411 Occ=0.000000D+00 E= 9.148261D+00 MO Center= 4.4D-01, -2.5D-01, 8.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.361121 13 C s 354 -0.892400 13 C s 184 -0.827231 7 C s 97 0.794776 4 C s 271 -0.677767 10 C s 164 -0.638141 6 F dxy 188 0.625817 7 C s 339 -0.585857 12 F dxz 43 -0.574938 2 C s 35 -0.526928 2 C s Vector 412 Occ=0.000000D+00 E= 9.149860D+00 MO Center= -4.1D-01, 3.3D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.249490 4 C s 39 -0.836564 2 C s 77 -0.654169 3 F dxy 43 -0.640165 2 C s 93 -0.626869 4 C s 35 0.580813 2 C s 114 -0.519782 4 C dyy 20 0.506727 1 F dxz 19 -0.469936 1 F dxy 165 -0.427820 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162397D+00 MO Center= -6.1D-01, 7.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.659445 4 C s 39 -1.320302 2 C s 97 1.161449 4 C s 43 -0.684897 2 C s 358 0.644887 13 C s 42 -0.609348 2 C pz 184 0.586040 7 C s 338 -0.578830 12 F dxy 19 -0.559153 1 F dxy 188 -0.535449 7 C s Vector 414 Occ=0.000000D+00 E= 9.173702D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.860510 10 C s 267 -1.227546 10 C s 275 1.193523 10 C s 39 0.721930 2 C s 333 -0.588335 12 F s 304 -0.561592 11 F s 288 -0.519613 10 C dyy 285 -0.513863 10 C dxx 425 0.485564 15 F dxy 458 0.466797 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183560D+00 MO Center= -3.6D-01, 1.2D-01, -3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.528062 7 C s 97 -1.373407 4 C s 100 -1.051741 4 C pz 358 -0.919803 13 C s 101 0.796828 4 C s 273 0.711936 10 C py 180 -0.665973 7 C s 188 -0.658443 7 C s 272 -0.604596 10 C px 309 -0.582644 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186996D+00 MO Center= 1.8D-01, 7.5D-02, -2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.475983 7 C s 271 -1.910110 10 C s 97 -1.510190 4 C s 180 -1.480206 7 C s 201 -0.839145 7 C dyy 198 -0.800141 7 C dxx 203 -0.790267 7 C dzz 272 0.709197 10 C px 339 0.709205 12 F dxz 312 0.679832 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.215950D+00 MO Center= 1.7D-01, -2.8D-03, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.886356 2 C s 358 -1.789803 13 C s 97 1.486806 4 C s 271 -1.408359 10 C s 186 -0.887476 7 C py 275 -0.856453 10 C s 187 0.760310 7 C pz 254 -0.739710 9 F dyz 35 -0.678522 2 C s 93 -0.647048 4 C s Vector 418 Occ=0.000000D+00 E= 9.222863D+00 MO Center= 2.6D-01, -6.2D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.912984 10 C s 188 2.343316 7 C s 97 2.223223 4 C s 223 0.988641 8 F dxz 267 -0.896436 10 C s 101 -0.849246 4 C s 155 -0.819228 6 F s 100 -0.715395 4 C pz 275 -0.690120 10 C s 290 -0.691839 10 C dzz Vector 419 Occ=0.000000D+00 E= 9.225964D+00 MO Center= 6.1D-02, -1.1D-01, 6.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.377304 10 C s 97 -1.903786 4 C s 358 -1.515775 13 C s 101 1.186635 4 C s 275 -1.013385 10 C s 267 -0.908572 10 C s 242 0.851286 9 F s 93 0.787663 4 C s 213 -0.776679 8 F s 186 -0.765455 7 C py Vector 420 Occ=0.000000D+00 E= 9.242263D+00 MO Center= 5.0D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.764686 4 C s 271 -1.738912 10 C s 184 -1.710661 7 C s 275 -0.927215 10 C s 457 0.848485 16 F dyz 359 -0.738906 13 C px 399 -0.719282 14 F dyz 180 0.603714 7 C s 420 0.606495 15 F s 429 -0.548426 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259730D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.061462 7 C s 275 0.918408 10 C s 455 0.845464 16 F dxz 428 0.744016 15 F dyz 329 0.684381 12 F s 188 -0.605329 7 C s 396 0.586361 14 F dxy 399 -0.571185 14 F dyz 300 -0.551167 11 F s 454 -0.520117 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299068D+00 MO Center= -9.8D-01, 9.5D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.709118 2 C s 97 1.652567 4 C s 271 -1.142303 10 C s 93 -0.734979 4 C s 78 0.714900 3 F dxz 80 -0.710634 3 F dyz 275 0.693025 10 C s 40 0.655029 2 C px 184 -0.613832 7 C s 20 -0.608834 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307137D+00 MO Center= -1.1D+00, 2.3D-01, -6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.127921 10 C s 184 -1.566220 7 C s 97 1.212793 4 C s 358 -1.157730 13 C s 20 -0.687328 1 F dxz 267 -0.583978 10 C s 225 0.559073 8 F dyz 180 0.535262 7 C s 19 -0.510871 1 F dxy 167 -0.478917 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318832D+00 MO Center= 1.7D-01, -1.7D-02, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.610768 7 C s 274 0.693686 10 C pz 39 -0.635441 2 C s 341 -0.621886 12 F dyz 271 -0.614261 10 C s 180 -0.568957 7 C s 187 0.553917 7 C pz 97 -0.545100 4 C s 310 -0.526244 11 F dxz 20 0.521068 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340401D+00 MO Center= 4.3D-01, 2.0D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.089599 7 C s 97 -0.983978 4 C s 341 0.900510 12 F dyz 362 -0.621094 13 C s 347 -0.582893 12 F dyz 225 -0.527384 8 F dyz 180 -0.524477 7 C s 358 0.525716 13 C s 310 -0.518060 11 F dxz 101 0.509541 4 C s Vector 426 Occ=0.000000D+00 E= 9.373665D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.242334 7 C s 271 1.604879 10 C s 39 -1.570045 2 C s 358 -1.102112 13 C s 180 -0.981239 7 C s 310 0.848800 11 F dxz 267 -0.791122 10 C s 35 0.647661 2 C s 43 -0.581959 2 C s 316 -0.561244 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427458D+00 MO Center= 7.9D-01, -3.3D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.523572 10 C s 184 -2.131565 7 C s 97 -1.480298 4 C s 39 1.236236 2 C s 267 -1.142621 10 C s 180 1.019903 7 C s 310 -0.739791 11 F dxz 399 -0.669602 14 F dyz 358 0.639758 13 C s 198 0.558418 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431449D+00 MO Center= 3.8D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.398506 10 C s 184 -1.277821 7 C s 101 -1.177287 4 C s 275 0.890324 10 C s 188 0.866698 7 C s 185 0.718351 7 C px 289 0.703781 10 C dyz 267 -0.656042 10 C s 55 0.636478 2 C dxz 341 -0.591476 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456139D+00 MO Center= 7.0D-01, -3.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115176 4 C s 358 1.179268 13 C s 184 -1.123280 7 C s 222 -1.037070 8 F dxy 341 -0.958390 12 F dyz 93 -0.891683 4 C s 271 -0.867286 10 C s 228 0.711717 8 F dxy 347 0.660695 12 F dyz 188 0.606190 7 C s Vector 430 Occ=0.000000D+00 E= 9.514943D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.750201 7 C s 275 -1.243126 10 C s 115 1.112964 4 C dyz 113 -0.839842 4 C dxz 39 -0.726271 2 C s 57 0.692784 2 C dyz 199 0.677559 7 C dxy 271 0.658118 10 C s 200 -0.648469 7 C dxz 55 -0.587900 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549989D+00 MO Center= -7.6D-01, 1.2D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.036191 4 C s 39 -1.947930 2 C s 188 1.928745 7 C s 184 -1.907020 7 C s 101 -1.209861 4 C s 358 -0.984896 13 C s 271 0.914044 10 C s 116 -0.874578 4 C dzz 58 0.770111 2 C dzz 165 -0.773851 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581222D+00 MO Center= 4.4D-01, 4.3D-01, -5.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.863009 10 C s 271 -1.136786 10 C s 358 1.137757 13 C s 101 -1.125273 4 C s 97 0.962934 4 C s 188 -0.853796 7 C s 286 -0.857491 10 C dxy 338 0.831349 12 F dxy 39 -0.746218 2 C s 184 0.725664 7 C s Vector 433 Occ=0.000000D+00 E= 9.604597D+00 MO Center= -1.2D-01, 3.1D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.667304 4 C s 39 -1.231661 2 C s 271 -0.803094 10 C s 338 -0.798860 12 F dxy 286 0.756058 10 C dxy 112 -0.737536 4 C dxy 225 -0.687146 8 F dyz 54 -0.632263 2 C dxy 202 0.621519 7 C dyz 344 0.616792 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607417D+00 MO Center= -3.1D-01, -3.4D-01, -7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.049527 4 C s 200 1.043359 7 C dxz 113 0.853731 4 C dxz 112 -0.835918 4 C dxy 202 -0.789446 7 C dyz 225 0.753038 8 F dyz 93 -0.725530 4 C s 289 -0.716584 10 C dyz 231 -0.588937 8 F dyz 101 -0.577175 4 C s Vector 435 Occ=0.000000D+00 E= 9.657409D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.322915 13 C s 373 -1.314028 13 C dxy 396 0.932438 14 F dxy 416 0.907634 15 F s 372 -0.847422 13 C dxx 402 -0.747224 14 F dxy 290 0.717934 10 C dzz 287 0.679139 10 C dxz 426 -0.621743 15 F dxz 419 -0.584241 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674296D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.205619 13 C dyz 455 1.017644 16 F dxz 289 0.854451 10 C dyz 399 -0.857316 14 F dyz 461 -0.854717 16 F dxz 445 0.818117 16 F s 387 -0.813695 14 F s 184 0.741911 7 C s 287 -0.729347 10 C dxz 405 0.716038 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737580D+00 MO Center= -6.4D-02, -4.5D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.597511 13 C s 184 2.773716 7 C s 271 -2.365888 10 C s 275 2.235983 10 C s 97 -1.640755 4 C s 39 1.568561 2 C s 362 -1.496996 13 C s 101 -1.321777 4 C s 375 -1.316533 13 C dyy 445 1.246253 16 F s Vector 438 Occ=0.000000D+00 E= 9.756669D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.751969 13 C s 39 -2.909266 2 C s 275 2.069530 10 C s 97 1.480303 4 C s 271 -1.466161 10 C s 362 -1.357667 13 C s 375 -1.329936 13 C dyy 68 -1.269540 3 F s 372 -1.265493 13 C dxx 101 -1.185129 4 C s Vector 439 Occ=0.000000D+00 E= 9.775810D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.066138 1 F s 68 -1.641400 3 F s 101 1.638693 4 C s 42 -1.622770 2 C pz 100 -1.268722 4 C pz 38 -1.147419 2 C pz 22 -1.115218 1 F dyz 57 -1.110935 2 C dyz 188 1.113529 7 C s 43 -1.100277 2 C s Vector 440 Occ=0.000000D+00 E= 9.798073D+00 MO Center= 1.6D-01, -2.4D-01, -3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.897751 10 C s 300 -1.901321 11 F s 362 -1.679698 13 C s 155 -1.646690 6 F s 188 1.625167 7 C s 126 1.460448 5 F s 100 -1.281326 4 C pz 242 -1.248419 9 F s 43 -1.197750 2 C s 304 -1.089389 11 F s Vector 441 Occ=0.000000D+00 E= 9.805216D+00 MO Center= 6.7D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.818599 12 F s 273 -1.975341 10 C py 331 -1.470824 12 F py 126 -1.450075 5 F s 213 -1.349324 8 F s 242 1.299606 9 F s 333 1.272496 12 F s 186 -1.262402 7 C py 100 1.189427 4 C pz 416 1.172478 15 F s Vector 442 Occ=0.000000D+00 E= 9.818677D+00 MO Center= 4.8D-02, -5.9D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.555186 10 C s 126 2.101162 5 F s 300 1.701498 11 F s 416 1.490453 15 F s 100 -1.241355 4 C pz 272 -1.239564 10 C px 184 -1.141124 7 C s 285 -1.140766 10 C dxx 101 -1.035057 4 C s 288 -1.038691 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836202D+00 MO Center= 1.6D-01, -9.4D-01, -8.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.915593 8 F s 186 2.316768 7 C py 271 -1.908554 10 C s 97 1.804361 4 C s 39 -1.775958 2 C s 242 -1.597286 9 F s 215 1.505203 8 F py 155 1.463147 6 F s 101 -1.199215 4 C s 201 -1.190817 7 C dyy Vector 444 Occ=0.000000D+00 E= 9.850677D+00 MO Center= -5.9D-02, -4.7D-01, 5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.777021 4 C s 155 1.778391 6 F s 387 1.785274 14 F s 360 1.594240 13 C py 445 -1.122156 16 F s 300 -1.051537 11 F s 68 1.044847 3 F s 116 -1.042476 4 C dzz 389 1.005442 14 F py 391 0.986280 14 F s Vector 445 Occ=0.000000D+00 E= 9.857881D+00 MO Center= 6.8D-01, -2.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.410882 7 C s 242 2.663110 9 F s 358 -2.127120 13 C s 416 -1.954008 15 F s 187 1.709080 7 C pz 359 1.693750 13 C px 203 -1.366829 7 C dzz 449 1.288055 16 F s 101 -1.269477 4 C s 43 1.236025 2 C s Vector 446 Occ=0.000000D+00 E= 9.868027D+00 MO Center= 4.1D-01, -3.9D-01, 5.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.131916 7 C s 213 -1.700182 8 F s 445 1.682598 16 F s 184 -1.647003 7 C s 271 1.545696 10 C s 242 -1.245477 9 F s 300 1.225731 11 F s 362 -1.089154 13 C s 359 1.003079 13 C px 39 0.996459 2 C s Vector 447 Occ=0.000000D+00 E= 9.877674D+00 MO Center= 7.3D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.468922 10 C s 97 2.278077 4 C s 275 2.210591 10 C s 300 -1.929756 11 F s 387 -1.798254 14 F s 329 -1.491332 12 F s 155 1.335243 6 F s 285 1.339101 10 C dxx 272 1.289879 10 C px 358 1.285640 13 C s Vector 448 Occ=0.000000D+00 E= 2.298572D+01 MO Center= -8.0D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.442666 10 C s 64 5.376884 3 F s 101 -4.744747 4 C s 6 -4.193705 1 F s 188 4.103293 7 C s 68 3.733995 3 F s 10 -3.015451 1 F s 383 2.916265 14 F s 362 2.664413 13 C s 43 2.412855 2 C s Vector 449 Occ=0.000000D+00 E= 2.302446D+01 MO Center= 1.2D+00, 4.7D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.844095 15 F s 416 5.094464 15 F s 441 -3.748037 16 F s 424 -2.765667 15 F dxx 427 -2.752081 15 F dyy 429 -2.762795 15 F dzz 445 -2.737831 16 F s 275 -2.722578 10 C s 433 -2.341438 15 F dyy 296 2.326632 11 F s Vector 450 Occ=0.000000D+00 E= 2.305826D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.555971 14 F s 101 -5.030635 4 C s 387 4.181033 14 F s 441 -3.403133 16 F s 64 -2.653295 3 F s 6 2.624706 1 F s 445 -2.476592 16 F s 412 -2.328625 15 F s 395 -2.246767 14 F dxx 398 -2.251480 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317021D+01 MO Center= -2.1D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.460893 6 F s 296 4.274178 11 F s 155 4.248677 6 F s 188 -3.482393 7 C s 300 3.312694 11 F s 64 -2.909026 3 F s 101 2.873038 4 C s 122 -2.347821 5 F s 163 -2.217072 6 F dxx 168 -2.221762 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324169D+01 MO Center= 8.8D-02, -3.6D-02, -9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.898604 9 F s 242 4.375603 9 F s 209 -3.850561 8 F s 213 -3.480524 8 F s 6 3.424567 1 F s 43 2.763902 2 C s 10 2.515910 1 F s 64 2.377984 3 F s 250 -2.026681 9 F dxx 253 -2.025131 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327212D+01 MO Center= 3.2D-01, 2.7D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.567717 11 F s 300 4.014617 11 F s 64 3.326709 3 F s 325 -3.137306 12 F s 329 -2.769237 12 F s 68 2.660129 3 F s 43 2.643620 2 C s 122 2.615259 5 F s 151 -2.571166 6 F s 126 2.484464 5 F s Vector 454 Occ=0.000000D+00 E= 2.330292D+01 MO Center= -2.2D-01, -1.0D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.975671 1 F s 275 -3.494384 10 C s 383 3.494509 14 F s 209 3.410741 8 F s 10 3.384279 1 F s 441 3.165411 16 F s 213 3.077884 8 F s 387 2.854423 14 F s 362 2.652200 13 C s 445 2.557835 16 F s Vector 455 Occ=0.000000D+00 E= 2.337463D+01 MO Center= 9.0D-03, -8.4D-02, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.823910 16 F s 445 4.019730 16 F s 238 3.411788 9 F s 383 3.189458 14 F s 242 3.155308 9 F s 6 -2.989512 1 F s 387 2.682357 14 F s 362 2.652422 13 C s 10 -2.376900 1 F s 209 -2.272481 8 F s Vector 456 Occ=0.000000D+00 E= 2.348543D+01 MO Center= -2.3D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.570392 7 C s 101 -10.557530 4 C s 275 -7.685790 10 C s 209 4.164561 8 F s 122 -3.995715 5 F s 238 3.730683 9 F s 126 -3.491859 5 F s 213 3.467687 8 F s 242 3.036431 9 F s 325 -2.813429 12 F s Vector 457 Occ=0.000000D+00 E= 2.351800D+01 MO Center= -3.3D-01, -2.0D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.823426 4 C s 275 -10.804856 10 C s 43 -6.644426 2 C s 122 5.059897 5 F s 126 4.792636 5 F s 362 3.930222 13 C s 325 -3.772123 12 F s 188 3.623390 7 C s 329 -3.511255 12 F s 151 3.116954 6 F s Vector 458 Occ=0.000000D+00 E= 2.355345D+01 MO Center= 6.7D-01, 1.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.186352 10 C s 188 7.116400 7 C s 362 -6.454999 13 C s 325 4.930116 12 F s 329 4.742161 12 F s 184 -3.920863 7 C s 209 3.705439 8 F s 213 3.710839 8 F s 242 3.267808 9 F s 238 3.241929 9 F s Vector 459 Occ=0.000000D+00 E= 3.558689D+01 MO Center= -8.0D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.692776 2 C s 97 6.772174 4 C s 184 6.155714 7 C s 271 3.401204 10 C s 35 3.323790 2 C s 358 3.328494 13 C s 31 -3.007479 2 C s 93 2.287334 4 C s 56 -2.267128 2 C dyy 53 -2.239498 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579046D+01 MO Center= 9.7D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.024114 10 C s 39 -7.874741 2 C s 358 6.281476 13 C s 184 3.738394 7 C s 263 -2.836188 10 C s 97 -2.651515 4 C s 267 2.644121 10 C s 290 -2.573039 10 C dzz 31 2.540510 2 C s 354 2.490515 13 C s Vector 461 Occ=0.000000D+00 E= 3.601062D+01 MO Center= -2.7D-01, -7.1D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.221995 13 C s 97 -8.836816 4 C s 39 8.262544 2 C s 184 -3.820615 7 C s 350 -3.049317 13 C s 375 -2.874871 13 C dyy 377 -2.875715 13 C dzz 372 -2.844771 13 C dxx 89 2.532132 4 C s 111 2.445317 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635806D+01 MO Center= -3.2D-01, -1.9D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.696839 4 C s 358 8.222363 13 C s 184 -6.882777 7 C s 39 -5.422617 2 C s 271 -5.169365 10 C s 89 -3.157642 4 C s 116 -3.013411 4 C dzz 114 -2.945974 4 C dyy 111 -2.907845 4 C dxx 93 2.417979 4 C s Vector 463 Occ=0.000000D+00 E= 3.638664D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.277396 7 C s 271 -12.005331 10 C s 358 4.798715 13 C s 39 -3.338922 2 C s 176 -3.227013 7 C s 201 -3.135264 7 C dyy 97 -3.098106 4 C s 198 -3.107419 7 C dxx 203 -3.065281 7 C dzz 263 3.075807 10 C s Vector 464 Occ=0.000000D+00 E= 8.517378D+01 MO Center= -7.9D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928937 10 C s 101 4.136141 4 C s 64 -3.503258 3 F s 188 -3.471057 7 C s 68 -3.400268 3 F s 60 2.844063 3 F s 6 2.691179 1 F s 10 2.678861 1 F s 362 -2.552107 13 C s 2 -2.200649 1 F s Vector 465 Occ=0.000000D+00 E= 8.529565D+01 MO Center= 1.0D+00, 7.5D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.085943 15 F s 412 3.899575 15 F s 275 -3.303499 10 C s 408 -3.189855 15 F s 445 -2.642874 16 F s 441 -2.564979 16 F s 188 2.112539 7 C s 437 2.103839 16 F s 407 2.087797 15 F s 300 1.717987 11 F s Vector 466 Occ=0.000000D+00 E= 8.542244D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.180537 4 C s 387 -3.776253 14 F s 383 -3.571229 14 F s 379 2.925794 14 F s 43 -2.188015 2 C s 445 2.065074 16 F s 441 2.031897 16 F s 416 1.995285 15 F s 378 -1.912305 14 F s 412 1.896591 15 F s Vector 467 Occ=0.000000D+00 E= 8.579491D+01 MO Center= -2.4D-01, -2.6D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.761960 6 F s 151 3.418558 6 F s 300 2.890594 11 F s 147 -2.798440 6 F s 296 2.638462 11 F s 188 -2.541782 7 C s 292 -2.158520 11 F s 101 1.965989 4 C s 126 -1.821645 5 F s 146 1.821558 6 F s Vector 468 Occ=0.000000D+00 E= 8.610906D+01 MO Center= -2.1D-01, 3.7D-01, -7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.452226 9 F s 43 3.369283 2 C s 10 2.729878 1 F s 238 2.690845 9 F s 6 2.569153 1 F s 68 2.441892 3 F s 213 -2.396585 8 F s 234 -2.257898 9 F s 64 2.152911 3 F s 2 -2.070152 1 F s Vector 469 Occ=0.000000D+00 E= 8.620767D+01 MO Center= 4.7D-01, 3.6D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.599815 11 F s 296 2.863007 11 F s 329 -2.554931 12 F s 292 -2.385009 11 F s 43 2.365920 2 C s 155 -2.165809 6 F s 126 2.134911 5 F s 325 -2.014535 12 F s 68 1.951096 3 F s 213 1.933629 8 F s Vector 470 Occ=0.000000D+00 E= 8.636006D+01 MO Center= -1.5D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.901962 10 C s 213 -3.196067 8 F s 10 -3.135877 1 F s 6 -2.600942 1 F s 362 -2.606294 13 C s 209 -2.472170 8 F s 387 -2.185764 14 F s 2 2.146590 1 F s 205 2.067392 8 F s 188 -2.017247 7 C s Vector 471 Occ=0.000000D+00 E= 8.654612D+01 MO Center= 2.0D-01, -2.2D-01, 8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.965416 16 F s 441 3.375822 16 F s 242 3.149664 9 F s 362 2.930193 13 C s 437 -2.755134 16 F s 387 2.481974 14 F s 238 2.433731 9 F s 188 2.410932 7 C s 383 2.127667 14 F s 234 -2.030173 9 F s Vector 472 Occ=0.000000D+00 E= 8.691983D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.162467 7 C s 101 -10.215723 4 C s 275 -7.579389 10 C s 126 -3.153339 5 F s 213 3.040028 8 F s 209 2.640695 8 F s 122 -2.556797 5 F s 242 2.550994 9 F s 238 2.291356 9 F s 329 -2.168761 12 F s Vector 473 Occ=0.000000D+00 E= 8.706649D+01 MO Center= -2.3D-01, -1.2D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.017515 10 C s 101 10.769907 4 C s 43 -6.173943 2 C s 126 4.271876 5 F s 362 4.110727 13 C s 329 -3.499173 12 F s 122 3.175872 5 F s 188 2.826351 7 C s 118 -2.647317 5 F s 325 -2.656532 12 F s Vector 474 Occ=0.000000D+00 E= 8.722482D+01 MO Center= 5.8D-01, 1.6D-02, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.662471 7 C s 275 5.889453 10 C s 362 -5.842836 13 C s 329 4.141875 12 F s 184 -3.866883 7 C s 213 3.549975 8 F s 242 3.240387 9 F s 325 2.971747 12 F s 43 -2.675939 2 C s 333 -2.554086 12 F s center of mass -------------- x = 0.03724751 y = -0.00435529 z = 0.03334115 moments of inertia (a.u.) ------------------ 3448.668175235199 320.889873814836 -781.063274569645 320.889873814836 3949.524726812289 224.421196712605 -781.063274569645 224.421196712605 2949.069227105484 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680762 -1.144138 -1.144138 1.607513 1 0 1 0 0.112426 -0.274890 -0.274890 0.662206 1 0 0 1 -0.079054 -1.353598 -1.353598 2.628141 2 2 0 0 -60.282759 -449.639471 -449.639471 838.996184 2 1 1 0 -1.541789 79.397671 79.397671 -160.337130 2 1 0 1 1.958855 -189.979706 -189.979706 381.918266 2 0 2 0 -65.687862 -325.047766 -325.047766 584.407669 2 0 1 1 -0.629926 54.909031 54.909031 -110.447987 2 0 0 2 -65.181678 -564.652096 -564.652096 1064.122514 Line search: step= 1.00 grad=-4.4D-07 hess= 1.1D-07 energy= -1289.819267 mode=accept new step= 1.00 predicted energy= -1289.819267 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 19 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58726875 1.81744857 0.14712446 2 C 6.0000 -1.72880303 1.19102719 -1.04221874 3 F 9.0000 -1.07330517 1.89702121 -1.99032854 4 C 6.0000 -1.17912479 -0.24946920 -0.96935934 5 F 9.0000 -1.81962667 -0.88408054 0.03982828 6 F 9.0000 -1.53694370 -0.84709749 -2.13346667 7 C 6.0000 0.35569986 -0.50146150 -0.82173558 8 F 9.0000 0.52147319 -1.84192495 -0.81646135 9 F 9.0000 0.95822081 -0.00119618 -1.92042379 10 C 6.0000 1.14829547 0.07593005 0.39919245 11 F 9.0000 2.42462954 -0.33076091 0.23096039 12 F 9.0000 1.11415492 1.42112589 0.34235272 13 C 6.0000 0.72755707 -0.35590508 1.83611749 14 F 9.0000 0.67547024 -1.68485554 1.93760813 15 F 9.0000 1.63795384 0.10578881 2.69696156 16 F 9.0000 -0.45951506 0.15426901 2.16305148 17 H 1.0000 -2.78827686 1.13805434 -1.29608501 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.0763296995 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6075132753 0.6622055330 2.6281412723 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 405.4 Time prior to 1st pass: 405.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192667292 -2.78D+03 2.29D-07 7.03D-09 407.2 d= 0,ls=0.0,diis 2 -1289.8192667284 8.54D-10 1.45D-07 1.92D-08 409.1 Total DFT energy = -1289.819266728362 One electron energy = -4755.460966052718 Coulomb energy = 2119.232896484828 Exchange-Corr. energy = -142.667526859985 Nuclear repulsion energy = 1489.076329699513 Numeric. integr. density = 130.000005086164 Total iterative time = 3.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475966D+01 MO Center= 6.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027507 14 F s Vector 2 Occ=2.000000D+00 E=-2.475962D+01 MO Center= -4.6D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475750D+01 MO Center= 1.6D+00, 1.1D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466894 15 F s 416 0.026398 15 F s 275 -0.026236 10 C s Vector 4 Occ=2.000000D+00 E=-2.475706D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548756 12 F s 321 0.466690 12 F s 275 0.056492 10 C s 329 0.031938 12 F s 362 -0.028453 13 C s Vector 5 Occ=2.000000D+00 E=-2.475599D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057842 4 C s 126 0.031655 5 F s 43 -0.028851 2 C s Vector 6 Occ=2.000000D+00 E=-2.475424D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042207 10 C s 300 0.029771 11 F s Vector 7 Occ=2.000000D+00 E=-2.475314D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052571 7 C s 213 0.031727 8 F s Vector 8 Occ=2.000000D+00 E=-2.475281D+01 MO Center= 9.6D-01, -1.2D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466715 9 F s 188 0.051922 7 C s 242 0.031600 9 F s Vector 9 Occ=2.000000D+00 E=-2.475273D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045500 4 C s 155 0.029540 6 F s Vector 10 Occ=2.000000D+00 E=-2.474126D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027105 1 F s Vector 11 Occ=2.000000D+00 E=-2.474097D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466887 3 F s 68 0.026151 3 F s Vector 12 Occ=2.000000D+00 E=-1.047922D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565581 13 C s 350 0.453211 13 C s 358 0.099997 13 C s 377 -0.026047 13 C dzz 375 -0.025309 13 C dyy 372 -0.025060 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042382D+01 MO Center= 1.1D+00, 5.8D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556600 10 C s 263 0.445919 10 C s 271 0.100768 10 C s 175 0.099797 7 C s 176 0.080040 7 C s 290 -0.027125 10 C dzz 285 -0.025713 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042331D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556577 7 C s 176 0.445844 7 C s 184 0.100222 7 C s 262 -0.099864 10 C s 263 -0.079901 10 C s 198 -0.026462 7 C dxx 203 -0.025907 7 C dzz 201 -0.025345 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041640D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452982 4 C s 97 0.105793 4 C s 111 -0.027048 4 C dxx 114 -0.026851 4 C dyy 116 -0.026236 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039493D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453140 2 C s 39 0.091770 2 C s Vector 17 Occ=2.000000D+00 E=-1.368296D+00 MO Center= 7.1D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280192 16 F s 383 0.276110 14 F s 412 0.274420 15 F s 445 0.216726 16 F s 387 0.214142 14 F s 354 0.210400 13 C s 416 0.207236 15 F s 296 0.097827 11 F s 325 0.098280 12 F s 437 -0.094547 16 F s Vector 18 Occ=2.000000D+00 E=-1.341390D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242142 9 F s 209 0.239359 8 F s 242 0.200535 9 F s 213 0.199228 8 F s 151 0.195577 6 F s 122 0.188500 5 F s 155 0.161726 6 F s 126 0.156180 5 F s 180 0.151274 7 C s 296 0.150266 11 F s Vector 19 Occ=2.000000D+00 E=-1.326575D+00 MO Center= 7.1D-02, 3.9D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263521 12 F s 296 -0.256092 11 F s 122 0.248970 5 F s 151 0.226610 6 F s 329 -0.206068 12 F s 300 -0.201386 11 F s 126 0.196782 5 F s 155 0.181186 6 F s 101 0.142821 4 C s 267 -0.128079 10 C s Vector 20 Occ=2.000000D+00 E=-1.312567D+00 MO Center= 1.4D-01, 1.7D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263941 8 F s 238 0.237703 9 F s 325 -0.216731 12 F s 6 -0.203301 1 F s 213 0.195496 8 F s 64 -0.185090 3 F s 242 0.181854 9 F s 329 -0.158690 12 F s 10 -0.154484 1 F s 296 -0.149449 11 F s Vector 21 Occ=2.000000D+00 E=-1.304651D+00 MO Center= -1.1D+00, 8.9D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.307350 3 F s 6 0.301007 1 F s 68 0.227177 3 F s 10 0.223150 1 F s 122 -0.209228 5 F s 151 -0.171579 6 F s 126 -0.153065 5 F s 238 0.137457 9 F s 35 0.124260 2 C s 155 -0.122313 6 F s Vector 22 Occ=2.000000D+00 E=-1.278922D+00 MO Center= 4.2D-01, -4.2D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394239 16 F s 383 -0.340395 14 F s 445 0.276391 16 F s 387 -0.234039 14 F s 296 -0.177539 11 F s 325 0.151918 12 F s 437 -0.130455 16 F s 300 -0.124906 11 F s 379 0.112415 14 F s 329 0.105471 12 F s Vector 23 Occ=2.000000D+00 E=-1.274099D+00 MO Center= 1.1D+00, -3.1D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471683 15 F s 416 0.329629 15 F s 383 -0.277881 14 F s 387 -0.199099 14 F s 441 -0.168278 16 F s 408 -0.155679 15 F s 445 -0.118963 16 F s 275 -0.107725 10 C s 407 -0.101175 15 F s 379 0.091989 14 F s Vector 24 Occ=2.000000D+00 E=-1.268520D+00 MO Center= -1.7D-01, -6.0D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278676 6 F s 209 -0.259435 8 F s 238 0.233647 9 F s 122 -0.230030 5 F s 155 0.208737 6 F s 213 -0.193155 8 F s 242 0.177299 9 F s 126 -0.169239 5 F s 296 -0.155734 11 F s 325 0.139840 12 F s Vector 25 Occ=2.000000D+00 E=-1.264773D+00 MO Center= 5.3D-01, 2.3D-02, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.327251 11 F s 325 -0.286453 12 F s 300 0.234536 11 F s 151 0.223391 6 F s 329 -0.207667 12 F s 122 -0.199725 5 F s 441 0.184656 16 F s 155 0.152384 6 F s 126 -0.142597 5 F s 445 0.131721 16 F s Vector 26 Occ=2.000000D+00 E=-1.261124D+00 MO Center= 2.5D-01, -5.8D-01, -9.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.325393 9 F s 209 0.319148 8 F s 242 -0.237391 9 F s 213 0.234358 8 F s 122 -0.209309 5 F s 151 0.191556 6 F s 325 0.171387 12 F s 126 -0.155540 5 F s 296 -0.148509 11 F s 155 0.141668 6 F s Vector 27 Occ=2.000000D+00 E=-1.249142D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399679 3 F s 6 0.394488 1 F s 10 0.275323 1 F s 68 -0.276429 3 F s 151 0.133795 6 F s 60 0.131637 3 F s 2 -0.130097 1 F s 122 -0.128506 5 F s 155 0.098315 6 F s 126 -0.097190 5 F s Vector 28 Occ=2.000000D+00 E=-8.603992D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288381 7 C s 267 0.266455 10 C s 93 0.242809 4 C s 275 -0.196682 10 C s 101 -0.151714 4 C s 43 0.148699 2 C s 362 0.148706 13 C s 354 0.136519 13 C s 209 -0.121467 8 F s 35 0.120395 2 C s Vector 29 Occ=2.000000D+00 E=-8.216364D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275127 4 C s 267 -0.253704 10 C s 35 0.240948 2 C s 354 -0.218700 13 C s 101 -0.182869 4 C s 275 0.176197 10 C s 151 -0.119815 6 F s 296 0.108184 11 F s 122 -0.105251 5 F s 155 -0.102613 6 F s Vector 30 Occ=2.000000D+00 E=-7.756734D-01 MO Center= -1.6D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.321758 7 C s 180 0.294466 7 C s 35 -0.254116 2 C s 354 -0.248380 13 C s 362 0.201135 13 C s 238 -0.114830 9 F s 209 -0.113235 8 F s 270 -0.111702 10 C pz 213 -0.104499 8 F s 412 0.103803 15 F s Vector 31 Occ=2.000000D+00 E=-7.337901D-01 MO Center= 4.3D-02, -3.2D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462945 10 C s 101 -0.347912 4 C s 362 -0.315525 13 C s 354 0.241964 13 C s 43 0.219544 2 C s 267 -0.200824 10 C s 35 -0.199240 2 C s 93 0.182953 4 C s 181 -0.123785 7 C px 412 -0.099119 15 F s Vector 32 Occ=2.000000D+00 E=-6.961706D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451042 7 C s 101 0.415504 4 C s 275 0.344314 10 C s 93 -0.170434 4 C s 180 0.167835 7 C s 362 -0.153850 13 C s 43 -0.149959 2 C s 354 0.141564 13 C s 267 -0.137767 10 C s 35 0.127530 2 C s Vector 33 Occ=2.000000D+00 E=-6.635854D-01 MO Center= 1.2D-03, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.280491 4 C s 188 -0.254345 7 C s 275 0.201300 10 C s 43 -0.188067 2 C s 270 0.132293 10 C pz 357 -0.117460 13 C pz 94 0.111652 4 C px 35 0.109710 2 C s 125 0.108142 5 F pz 93 -0.107354 4 C s Vector 34 Occ=2.000000D+00 E=-6.539091D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203748 7 C s 362 -0.193846 13 C s 275 0.149039 10 C s 413 0.133616 15 F px 415 0.115814 15 F pz 268 -0.113267 10 C px 357 -0.111829 13 C pz 412 0.112284 15 F s 327 0.107502 12 F py 416 0.106509 15 F s Vector 35 Occ=2.000000D+00 E=-6.515209D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.331488 7 C s 275 -0.275768 10 C s 442 0.188302 16 F px 327 -0.141793 12 F py 446 0.141392 16 F px 385 -0.137905 14 F py 356 0.132942 13 C py 438 0.130997 16 F px 355 -0.124642 13 C px 445 -0.123479 16 F s Vector 36 Occ=2.000000D+00 E=-6.407138D-01 MO Center= -3.1D-01, -4.2D-01, -2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401534 4 C s 43 -0.282217 2 C s 211 -0.162508 8 F py 125 0.132548 5 F pz 215 -0.128804 8 F py 97 0.126575 4 C s 385 0.125869 14 F py 442 -0.120451 16 F px 182 0.115467 7 C py 207 -0.112886 8 F py Vector 37 Occ=2.000000D+00 E=-6.340659D-01 MO Center= -1.4D-01, 1.6D-01, -1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339597 7 C s 275 -0.327856 10 C s 9 -0.129772 1 F pz 37 0.130168 2 C py 184 0.129747 7 C s 95 -0.118356 4 C py 39 -0.115413 2 C s 385 0.114987 14 F py 13 -0.105170 1 F pz 356 -0.097734 13 C py Vector 38 Occ=2.000000D+00 E=-6.309306D-01 MO Center= -3.9D-01, -2.0D-01, 7.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178284 4 C s 96 -0.153330 4 C pz 154 0.118163 6 F pz 153 0.115014 6 F py 413 0.114993 15 F px 123 -0.108602 5 F px 355 -0.105263 13 C px 415 0.103259 15 F pz 92 -0.101695 4 C pz 416 0.101358 15 F s Vector 39 Occ=2.000000D+00 E=-6.131551D-01 MO Center= -2.7D-01, 3.4D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221842 10 C s 67 0.126178 3 F pz 124 -0.109907 5 F py 183 0.110403 7 C pz 327 0.109980 12 F py 154 0.107043 6 F pz 38 -0.103876 2 C pz 362 -0.102862 13 C s 68 -0.100904 3 F s 66 -0.097957 3 F py Vector 40 Occ=2.000000D+00 E=-6.088346D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.226195 11 F px 301 0.166420 11 F px 293 0.155982 11 F px 268 -0.155057 10 C px 327 -0.136387 12 F py 101 -0.131328 4 C s 300 0.125435 11 F s 275 0.114248 10 C s 43 0.109230 2 C s 264 -0.102705 10 C px Vector 41 Occ=2.000000D+00 E=-6.013626D-01 MO Center= -7.1D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231131 4 C s 211 0.184282 8 F py 241 -0.184141 9 F pz 188 -0.146273 7 C s 9 0.137161 1 F pz 245 -0.135028 9 F pz 275 -0.134418 10 C s 182 -0.131303 7 C py 215 0.131771 8 F py 207 0.126888 8 F py Vector 42 Occ=2.000000D+00 E=-5.893517D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193107 2 C px 67 0.169453 3 F pz 7 0.153121 1 F px 43 -0.149449 2 C s 71 0.134812 3 F pz 32 0.130536 2 C px 11 0.129528 1 F px 39 -0.128151 2 C s 211 0.124273 8 F py 188 -0.120159 7 C s Vector 43 Occ=2.000000D+00 E=-5.871753D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198674 7 C s 9 -0.176865 1 F pz 38 0.164442 2 C pz 65 0.142213 3 F px 154 0.141864 6 F pz 275 -0.141422 10 C s 8 -0.131949 1 F py 13 -0.132490 1 F pz 96 -0.127454 4 C pz 5 -0.121637 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288471D-01 MO Center= 1.2D+00, -9.3D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340477 10 C s 188 -0.258655 7 C s 101 0.202731 4 C s 326 0.194848 12 F px 362 -0.180427 13 C s 330 0.171393 12 F px 415 -0.162126 15 F pz 298 0.160448 11 F py 302 0.138138 11 F py 322 0.136666 12 F px Vector 45 Occ=2.000000D+00 E=-5.221191D-01 MO Center= 1.3D-02, -4.0D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.200932 4 C s 444 0.171234 16 F pz 299 0.161513 11 F pz 152 -0.154540 6 F px 448 0.154703 16 F pz 43 -0.152340 2 C s 239 -0.142672 9 F px 123 -0.140074 5 F px 303 0.140534 11 F pz 156 -0.129364 6 F px Vector 46 Occ=2.000000D+00 E=-5.152609D-01 MO Center= 8.6D-02, -3.8D-01, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.499570 7 C s 101 -0.327078 4 C s 275 -0.220774 10 C s 384 -0.195304 14 F px 444 0.165620 16 F pz 388 -0.163881 14 F px 328 0.146182 12 F pz 278 0.141857 10 C pz 448 0.139559 16 F pz 380 -0.136049 14 F px Vector 47 Occ=2.000000D+00 E=-5.148437D-01 MO Center= 7.1D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221108 14 F pz 275 -0.194008 10 C s 414 -0.185328 15 F py 443 -0.185302 16 F py 390 0.183787 14 F pz 418 -0.156594 15 F py 382 0.153966 14 F pz 447 -0.154527 16 F py 444 -0.137638 16 F pz 188 0.130788 7 C s Vector 48 Occ=2.000000D+00 E=-5.066394D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191941 14 F px 153 0.170377 6 F py 388 0.164598 14 F px 157 0.147613 6 F py 8 0.138312 1 F py 380 0.134115 14 F px 12 0.121930 1 F py 149 0.118559 6 F py 124 0.113271 5 F py 212 0.110397 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014956D-01 MO Center= -3.7D-02, 3.0D-01, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412277 4 C s 188 -0.401846 7 C s 328 0.238241 12 F pz 189 0.210392 7 C px 332 0.210771 12 F pz 102 0.179209 4 C px 324 0.166686 12 F pz 124 -0.157002 5 F py 123 0.134646 5 F px 8 -0.133387 1 F py Vector 50 Occ=2.000000D+00 E=-4.928346D-01 MO Center= 1.1D-01, 7.4D-02, 7.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.259997 7 C s 101 -0.191202 4 C s 66 -0.160976 3 F py 210 0.155313 8 F px 328 -0.143900 12 F pz 70 -0.141322 3 F py 214 0.130836 8 F px 332 -0.127188 12 F pz 443 -0.113225 16 F py 62 -0.112342 3 F py Vector 51 Occ=2.000000D+00 E=-4.876004D-01 MO Center= -8.6D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.493255 10 C s 188 -0.403482 7 C s 101 0.327504 4 C s 362 -0.253323 13 C s 123 -0.199096 5 F px 152 0.194486 6 F px 153 -0.178677 6 F py 127 -0.175928 5 F px 156 0.164116 6 F px 157 -0.155579 6 F py Vector 52 Occ=2.000000D+00 E=-4.845243D-01 MO Center= 6.2D-01, -1.0D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.560845 4 C s 43 -0.309300 2 C s 299 -0.228124 11 F pz 239 -0.217416 9 F px 275 -0.199920 10 C s 303 -0.199692 11 F pz 243 -0.189285 9 F px 295 -0.159353 11 F pz 235 -0.152098 9 F px 444 -0.144893 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802913D-01 MO Center= 1.8D-01, -4.2D-02, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375570 10 C s 188 -0.300858 7 C s 386 -0.160805 14 F pz 413 -0.157908 15 F px 390 -0.148541 14 F pz 212 0.141824 8 F pz 414 -0.141404 15 F py 43 -0.131332 2 C s 216 0.130544 8 F pz 65 -0.128598 3 F px Vector 54 Occ=2.000000D+00 E=-4.740904D-01 MO Center= 4.4D-01, -3.2D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.238274 10 C s 210 0.211201 8 F px 214 0.180536 8 F px 188 -0.172683 7 C s 443 0.151483 16 F py 362 -0.148617 13 C s 206 0.147341 8 F px 447 0.131555 16 F py 239 -0.127301 9 F px 386 0.127713 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714802D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188895 1 F px 275 0.184692 10 C s 11 0.164417 1 F px 413 0.163637 15 F px 65 -0.150988 3 F px 417 0.139047 15 F px 69 -0.134478 3 F px 3 0.131891 1 F px 299 -0.123468 11 F pz 444 0.121308 16 F pz Vector 56 Occ=2.000000D+00 E=-4.656835D-01 MO Center= -5.1D-02, -3.0D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364588 7 C s 152 -0.155871 6 F px 210 0.147952 8 F px 156 -0.137566 6 F px 153 -0.135547 6 F py 241 -0.133799 9 F pz 101 -0.127613 4 C s 214 0.127657 8 F px 326 0.125803 12 F px 157 -0.121597 6 F py Vector 57 Occ=2.000000D+00 E=-4.638953D-01 MO Center= 5.3D-01, -2.0D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228633 11 F py 302 0.203376 11 F py 275 -0.192689 10 C s 188 0.180419 7 C s 414 -0.166195 15 F py 294 0.159542 11 F py 152 0.148600 6 F px 418 -0.146562 15 F py 156 0.134126 6 F px 125 -0.132818 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578523D-01 MO Center= 5.7D-01, -2.6D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.193163 9 F py 101 0.191601 4 C s 326 0.190162 12 F px 330 0.173048 12 F px 244 -0.171135 9 F py 298 -0.154628 11 F py 210 -0.136027 8 F px 302 -0.136158 11 F py 236 -0.134810 9 F py 322 0.133251 12 F px Vector 59 Occ=2.000000D+00 E=-4.575665D-01 MO Center= 1.2D-01, 1.4D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480736 10 C s 212 -0.199335 8 F pz 188 -0.193254 7 C s 362 -0.187124 13 C s 240 0.177488 9 F py 216 -0.176209 8 F pz 326 0.169003 12 F px 244 0.156458 9 F py 330 0.149734 12 F px 101 0.147781 4 C s Vector 60 Occ=2.000000D+00 E=-4.530461D-01 MO Center= 2.6D-01, -3.0D-02, 6.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.237389 7 C s 101 0.224224 4 C s 384 0.186704 14 F px 414 0.170475 15 F py 388 0.166894 14 F px 443 -0.156092 16 F py 418 0.151995 15 F py 447 -0.143177 16 F py 66 -0.137911 3 F py 380 0.130044 14 F px Vector 61 Occ=2.000000D+00 E=-4.502445D-01 MO Center= -4.5D-01, 1.6D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.259306 4 C s 188 -0.198261 7 C s 275 0.167188 10 C s 362 -0.157072 13 C s 414 0.141003 15 F py 444 -0.135286 16 F pz 418 0.126995 15 F py 212 0.124849 8 F pz 65 0.123600 3 F px 448 -0.121880 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468288D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.222448 3 F pz 8 0.203999 1 F py 71 -0.195484 3 F pz 9 -0.184581 1 F pz 12 0.182684 1 F py 13 -0.160250 1 F pz 63 -0.154125 3 F pz 4 0.143004 1 F py 66 -0.142085 3 F py 153 -0.132362 6 F py Vector 63 Occ=2.000000D+00 E=-4.302987D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196176 10 C s 7 0.157636 1 F px 101 -0.143635 4 C s 239 -0.144140 9 F px 11 0.138039 1 F px 123 0.138201 5 F px 243 -0.134592 9 F px 444 0.130360 16 F pz 127 0.121786 5 F px 65 0.115962 3 F px Vector 64 Occ=2.000000D+00 E=-3.980099D-01 MO Center= 2.8D-01, 2.3D-01, 3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172399 10 C pz 328 -0.160131 12 F pz 299 -0.152574 11 F pz 332 -0.152202 12 F pz 303 -0.149738 11 F pz 188 -0.128249 7 C s 362 0.124569 13 C s 357 -0.119096 13 C pz 266 0.117454 10 C pz 65 -0.115185 3 F px Vector 65 Occ=2.000000D+00 E=-3.769739D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191849 4 C s 43 -0.164225 2 C s 181 -0.150740 7 C px 94 0.142875 4 C px 95 -0.139523 4 C py 65 0.120460 3 F px 99 -0.120095 4 C py 7 0.118382 1 F px 239 0.115848 9 F px 466 0.114762 17 H s Vector 66 Occ=0.000000D+00 E=-1.579944D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480459 4 C s 43 -2.591101 2 C s 468 1.910595 17 H s 188 -1.799402 7 C s 275 -1.440444 10 C s 362 0.885372 13 C s 189 0.776218 7 C px 102 0.758420 4 C px 45 0.582301 2 C py 44 0.534084 2 C px Vector 67 Occ=0.000000D+00 E=-1.260931D-02 MO Center= -1.9D-01, -1.4D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.277100 2 C s 362 1.845603 13 C s 101 -1.508885 4 C s 188 -1.333462 7 C s 275 -0.993779 10 C s 103 -0.683663 4 C py 278 -0.600777 10 C pz 45 -0.541227 2 C py 184 0.505351 7 C s 365 -0.471218 13 C pz Vector 68 Occ=0.000000D+00 E=-4.474207D-03 MO Center= -2.5D+00, -1.7D-02, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.936887 17 H s 43 -2.447258 2 C s 188 -1.510174 7 C s 101 1.216061 4 C s 44 1.176356 2 C px 362 0.820766 13 C s 275 -0.580942 10 C s 39 -0.550008 2 C s 190 -0.549861 7 C py 467 0.522740 17 H s Vector 69 Occ=0.000000D+00 E= 1.177802D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.384514 10 C s 362 -3.105476 13 C s 43 -2.416929 2 C s 188 -1.501588 7 C s 358 -1.493705 13 C s 276 -1.390330 10 C px 277 -0.860891 10 C py 420 0.775484 15 F s 189 -0.724190 7 C px 468 0.617786 17 H s Vector 70 Occ=0.000000D+00 E= 3.084315D-02 MO Center= -5.6D-01, -8.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.885195 4 C s 43 -4.442826 2 C s 103 1.838183 4 C py 102 1.371059 4 C px 45 1.328170 2 C py 44 -1.264128 2 C px 362 -1.180445 13 C s 191 1.097704 7 C pz 184 -0.675649 7 C s 97 -0.607842 4 C s Vector 71 Occ=0.000000D+00 E= 3.669048D-02 MO Center= -9.3D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.653378 4 C s 188 -4.983661 7 C s 43 -2.037046 2 C s 362 1.836261 13 C s 45 1.510584 2 C py 190 -1.268392 7 C py 103 1.223498 4 C py 39 1.157863 2 C s 358 1.047455 13 C s 72 -0.987823 3 F s Vector 72 Occ=0.000000D+00 E= 4.080257D-02 MO Center= 6.5D-01, -8.8D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.414399 13 C s 275 6.983630 10 C s 188 5.011439 7 C s 101 -3.939477 4 C s 365 3.134631 13 C pz 278 2.671119 10 C pz 358 1.636043 13 C s 190 1.592597 7 C py 277 -1.321335 10 C py 276 -1.289867 10 C px Vector 73 Occ=0.000000D+00 E= 5.052529D-02 MO Center= 1.2D-01, -1.8D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.760717 10 C s 188 -9.207287 7 C s 43 8.447964 2 C s 101 -4.555165 4 C s 103 -3.377039 4 C py 362 -3.351474 13 C s 191 -2.921274 7 C pz 276 -2.256360 10 C px 45 -1.963897 2 C py 364 -1.506984 13 C py Vector 74 Occ=0.000000D+00 E= 5.198373D-02 MO Center= 4.4D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.502653 10 C s 101 6.439247 4 C s 43 -5.585688 2 C s 362 3.527894 13 C s 103 2.039636 4 C py 277 1.608797 10 C py 276 1.596143 10 C px 363 1.481199 13 C px 468 1.433149 17 H s 191 1.233217 7 C pz Vector 75 Occ=0.000000D+00 E= 6.580162D-02 MO Center= 2.3D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.052241 10 C s 362 -3.858097 13 C s 101 -2.271202 4 C s 276 -2.101990 10 C px 188 1.846930 7 C s 189 -1.734256 7 C px 102 -1.711908 4 C px 45 1.166162 2 C py 271 -1.023019 10 C s 365 0.999526 13 C pz Vector 76 Occ=0.000000D+00 E= 6.881160D-02 MO Center= 8.2D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.751331 7 C s 101 -17.638886 4 C s 275 -13.947726 10 C s 43 7.415808 2 C s 102 -4.067602 4 C px 362 3.831584 13 C s 276 3.645280 10 C px 190 3.387057 7 C py 103 -3.019724 4 C py 191 2.849824 7 C pz Vector 77 Occ=0.000000D+00 E= 7.286261D-02 MO Center= -4.7D-01, -4.2D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.923470 4 C s 188 -8.357392 7 C s 275 7.501859 10 C s 43 -4.826090 2 C s 362 -4.728550 13 C s 104 3.004784 4 C pz 191 -2.682078 7 C pz 103 2.094795 4 C py 102 1.762805 4 C px 365 1.663496 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612541D-02 MO Center= -4.0D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.717613 4 C s 43 -14.222768 2 C s 188 -8.365380 7 C s 103 4.045376 4 C py 45 3.252499 2 C py 468 2.948179 17 H s 275 2.930957 10 C s 190 -1.981375 7 C py 364 -1.689637 13 C py 276 -1.620984 10 C px Vector 79 Occ=0.000000D+00 E= 8.995279D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.935154 2 C s 275 -1.838861 10 C s 104 1.779953 4 C pz 276 1.744229 10 C px 363 -1.599585 13 C px 190 -1.441294 7 C py 102 1.383898 4 C px 364 1.290583 13 C py 46 -1.204510 2 C pz 191 1.080860 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610607D-02 MO Center= 1.2D-01, -6.0D-02, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.937839 2 C s 188 -4.258600 7 C s 362 3.055347 13 C s 277 -2.901818 10 C py 468 -2.848665 17 H s 275 2.443566 10 C s 101 -2.169668 4 C s 365 -1.913430 13 C pz 184 -1.887151 7 C s 45 -1.681835 2 C py Vector 81 Occ=0.000000D+00 E= 9.888530D-02 MO Center= -3.5D-01, 1.0D-01, 9.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.024665 2 C s 275 -4.831786 10 C s 362 3.612260 13 C s 277 3.309648 10 C py 101 -3.258466 4 C s 191 2.811070 7 C pz 45 -2.574098 2 C py 102 2.513746 4 C px 104 -2.084105 4 C pz 189 2.017611 7 C px Vector 82 Occ=0.000000D+00 E= 1.032730D-01 MO Center= -6.6D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.490348 4 C s 275 -9.011244 10 C s 44 -4.770743 2 C px 102 4.525271 4 C px 468 -4.139896 17 H s 276 2.638268 10 C px 188 2.580711 7 C s 277 2.575587 10 C py 278 2.075888 10 C pz 190 1.391843 7 C py Vector 83 Occ=0.000000D+00 E= 1.060504D-01 MO Center= -9.4D-01, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.824376 4 C s 188 -11.581437 7 C s 43 -10.170868 2 C s 275 -4.925853 10 C s 102 4.674286 4 C px 468 4.154648 17 H s 189 3.741207 7 C px 276 2.654201 10 C px 278 2.352343 10 C pz 362 2.212017 13 C s Vector 84 Occ=0.000000D+00 E= 1.102404D-01 MO Center= -6.5D-01, 1.7D-01, 9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.272502 10 C s 362 -12.098425 13 C s 188 -6.542118 7 C s 468 -4.766328 17 H s 365 3.921727 13 C pz 104 -2.887902 4 C pz 101 2.747896 4 C s 44 -2.403515 2 C px 102 -2.387731 4 C px 271 2.066023 10 C s Vector 85 Occ=0.000000D+00 E= 1.160995D-01 MO Center= -8.3D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.534648 10 C s 188 -3.756675 7 C s 362 -2.804276 13 C s 103 -2.605054 4 C py 468 2.311138 17 H s 101 -2.007795 4 C s 278 -1.977751 10 C pz 365 1.635273 13 C pz 277 -1.607127 10 C py 276 -1.525065 10 C px Vector 86 Occ=0.000000D+00 E= 1.185389D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.841302 4 C s 43 -11.082734 2 C s 45 4.646608 2 C py 468 -3.876138 17 H s 103 3.526614 4 C py 102 -3.457430 4 C px 362 3.435565 13 C s 44 -3.257836 2 C px 46 -2.328816 2 C pz 276 -1.429938 10 C px Vector 87 Occ=0.000000D+00 E= 1.289294D-01 MO Center= 2.9D-01, 8.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.024729 10 C s 188 -22.820354 7 C s 362 -21.571041 13 C s 101 20.039340 4 C s 43 -12.719341 2 C s 191 -7.142154 7 C pz 278 6.667151 10 C pz 365 4.833779 13 C pz 190 -4.772232 7 C py 276 -4.770605 10 C px Vector 88 Occ=0.000000D+00 E= 1.414804D-01 MO Center= 4.3D-01, -1.1D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.725298 4 C s 188 -15.062137 7 C s 189 14.074992 7 C px 275 -8.948839 10 C s 102 6.341726 4 C px 43 -5.045218 2 C s 278 4.155163 10 C pz 276 -3.636680 10 C px 44 -3.200286 2 C px 190 3.160712 7 C py Vector 89 Occ=0.000000D+00 E= 1.497836D-01 MO Center= -5.6D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.280394 7 C s 275 -39.876307 10 C s 101 -14.580725 4 C s 278 10.990359 10 C pz 102 -9.902677 4 C px 191 9.944955 7 C pz 43 -9.168236 2 C s 276 8.467954 10 C px 190 6.142393 7 C py 104 -5.145973 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571376D-01 MO Center= 1.9D-01, -1.9D-02, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.790091 13 C s 43 -17.799277 2 C s 278 -12.257101 10 C pz 189 -11.160009 7 C px 102 -9.096909 4 C px 103 8.452669 4 C py 275 -6.185694 10 C s 365 -5.345329 13 C pz 190 -5.046390 7 C py 45 4.795204 2 C py Vector 91 Occ=0.000000D+00 E= 1.596836D-01 MO Center= 6.4D-01, -1.7D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.249754 4 C s 275 -35.139358 10 C s 188 -19.139309 7 C s 362 17.988316 13 C s 189 11.234538 7 C px 43 -8.471577 2 C s 277 7.617744 10 C py 102 7.216755 4 C px 191 6.252634 7 C pz 190 -6.158472 7 C py Vector 92 Occ=0.000000D+00 E= 1.652408D-01 MO Center= 4.0D-01, -1.9D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -19.377903 10 C s 43 19.153819 2 C s 188 14.348689 7 C s 278 10.987703 10 C pz 189 9.536358 7 C px 362 -8.630782 13 C s 103 -7.875566 4 C py 191 6.795296 7 C pz 102 6.185450 4 C px 101 -5.541724 4 C s Vector 93 Occ=0.000000D+00 E= 1.716737D-01 MO Center= -4.4D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.873228 2 C s 188 -28.734163 7 C s 101 -19.976819 4 C s 362 14.975699 13 C s 103 -11.595960 4 C py 191 -6.505762 7 C pz 45 -6.356275 2 C py 189 4.509880 7 C px 365 -4.464431 13 C pz 102 4.000126 4 C px Vector 94 Occ=0.000000D+00 E= 1.817587D-01 MO Center= 1.0D-01, -1.4D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787728 7 C s 101 -17.244147 4 C s 362 -12.575324 13 C s 43 7.738518 2 C s 278 6.390814 10 C pz 103 -3.735327 4 C py 190 3.327058 7 C py 365 3.122595 13 C pz 102 -1.788365 4 C px 191 1.675125 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857716D-01 MO Center= -2.7D-01, 2.1D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.975947 13 C s 43 -13.580187 2 C s 188 12.498594 7 C s 275 -11.407326 10 C s 101 -10.681914 4 C s 189 -9.904285 7 C px 102 -9.548098 4 C px 278 -9.527372 10 C pz 103 6.126418 4 C py 365 -5.920041 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878842D-01 MO Center= -1.8D-01, 3.1D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.161224 10 C s 188 -24.699974 7 C s 101 22.847007 4 C s 362 -22.304956 13 C s 43 -11.970332 2 C s 276 -7.327302 10 C px 365 5.509668 13 C pz 44 -4.603142 2 C px 191 -3.948187 7 C pz 103 3.239457 4 C py Vector 97 Occ=0.000000D+00 E= 1.998479D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.853286 4 C s 43 -30.521514 2 C s 188 -26.256171 7 C s 103 8.865959 4 C py 362 8.846078 13 C s 45 6.542900 2 C py 102 6.066424 4 C px 275 -5.412626 10 C s 278 -4.967793 10 C pz 189 3.662579 7 C px Vector 98 Occ=0.000000D+00 E= 2.090438D-01 MO Center= -8.3D-01, 1.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.702613 4 C s 43 -12.114151 2 C s 188 -9.605750 7 C s 189 4.804430 7 C px 102 4.626714 4 C px 468 4.381907 17 H s 39 -4.119793 2 C s 467 3.266168 17 H s 362 -2.981400 13 C s 184 -2.823559 7 C s Vector 99 Occ=0.000000D+00 E= 2.166234D-01 MO Center= 9.2D-01, -3.1D-01, 6.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.807946 10 C s 188 -21.685921 7 C s 362 -19.527540 13 C s 43 11.190845 2 C s 276 -5.349031 10 C px 103 -5.134831 4 C py 365 4.214668 13 C pz 278 4.065440 10 C pz 277 -3.882557 10 C py 102 3.635939 4 C px Vector 100 Occ=0.000000D+00 E= 2.214317D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.403650 4 C s 188 -4.321822 7 C s 43 -3.415700 2 C s 271 -2.398138 10 C s 102 2.049783 4 C px 189 2.006642 7 C px 358 1.949865 13 C s 159 -1.675797 6 F s 44 -1.505056 2 C px 100 -1.419896 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308133D-01 MO Center= 3.7D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.583848 7 C s 101 -30.310690 4 C s 275 -20.529825 10 C s 43 14.830168 2 C s 191 4.966110 7 C pz 102 -4.189363 4 C px 190 3.996963 7 C py 278 3.999209 10 C pz 103 -3.593401 4 C py 45 -2.834482 2 C py Vector 102 Occ=0.000000D+00 E= 2.331963D-01 MO Center= -1.3D-01, 1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.889644 4 C s 275 -11.293261 10 C s 43 -9.856947 2 C s 189 4.853929 7 C px 191 3.713662 7 C pz 358 3.185203 13 C s 362 3.024614 13 C s 271 -2.769663 10 C s 102 2.664539 4 C px 45 2.619088 2 C py Vector 103 Occ=0.000000D+00 E= 2.390432D-01 MO Center= -3.7D-01, -4.0D-02, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.732665 7 C s 275 9.593895 10 C s 101 -8.074492 4 C s 362 -7.848009 13 C s 97 -6.424138 4 C s 189 -5.300086 7 C px 43 -5.120055 2 C s 39 5.074814 2 C s 102 -3.300693 4 C px 358 -2.333031 13 C s Vector 104 Occ=0.000000D+00 E= 2.457267D-01 MO Center= 3.4D-01, -1.6D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.335284 10 C s 362 -13.518031 13 C s 358 8.170952 13 C s 188 7.497141 7 C s 101 -4.525718 4 C s 365 4.020051 13 C pz 276 -3.516251 10 C px 189 -3.120971 7 C px 43 -3.044920 2 C s 278 3.032088 10 C pz Vector 105 Occ=0.000000D+00 E= 2.501250D-01 MO Center= -1.3D-01, 6.2D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.780974 4 C s 275 -11.981916 10 C s 43 -11.340790 2 C s 189 5.841178 7 C px 188 -5.806329 7 C s 358 -4.020591 13 C s 102 3.603327 4 C px 277 3.614652 10 C py 103 3.525437 4 C py 191 3.428191 7 C pz Vector 106 Occ=0.000000D+00 E= 2.509910D-01 MO Center= 4.6D-03, 1.1D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.941898 4 C s 43 10.345853 2 C s 188 -8.913219 7 C s 275 8.608733 10 C s 358 -3.177275 13 C s 103 -2.723896 4 C py 97 2.674140 4 C s 278 -2.632336 10 C pz 45 -2.469864 2 C py 276 -2.100923 10 C px Vector 107 Occ=0.000000D+00 E= 2.635544D-01 MO Center= -8.2D-02, -5.4D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.148796 4 C s 188 -9.948474 7 C s 43 -8.701496 2 C s 358 6.279073 13 C s 184 -4.862389 7 C s 275 -3.927534 10 C s 102 3.584697 4 C px 189 3.581569 7 C px 97 -3.280691 4 C s 246 2.305594 9 F s Vector 108 Occ=0.000000D+00 E= 2.710784D-01 MO Center= 5.2D-01, -4.7D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.507419 4 C s 188 -18.947925 7 C s 43 -15.123400 2 C s 275 12.756879 10 C s 362 -8.567489 13 C s 184 6.730870 7 C s 189 4.673528 7 C px 102 4.284806 4 C px 103 3.466022 4 C py 217 -3.309641 8 F s Vector 109 Occ=0.000000D+00 E= 2.743877D-01 MO Center= 5.9D-01, 6.4D-01, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.200133 7 C s 101 -14.854650 4 C s 275 -9.784661 10 C s 43 6.802989 2 C s 271 6.552948 10 C s 362 3.420633 13 C s 39 -2.802579 2 C s 276 2.714736 10 C px 304 -2.511320 11 F s 97 -2.437891 4 C s Vector 110 Occ=0.000000D+00 E= 2.797843D-01 MO Center= -5.3D-02, -3.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.587403 10 C s 362 -19.062473 13 C s 101 -12.445791 4 C s 365 5.517440 13 C pz 189 -5.226457 7 C px 191 -5.251005 7 C pz 188 -5.004837 7 C s 276 -5.020299 10 C px 277 -4.399789 10 C py 358 3.785787 13 C s Vector 111 Occ=0.000000D+00 E= 2.935472D-01 MO Center= 5.0D-03, 4.0D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.078484 4 C s 188 -18.280561 7 C s 275 -14.735005 10 C s 39 -8.436210 2 C s 189 8.293528 7 C px 102 6.561226 4 C px 468 4.891655 17 H s 271 -4.607495 10 C s 44 4.282291 2 C px 304 3.487674 11 F s Vector 112 Occ=0.000000D+00 E= 3.027300D-01 MO Center= -3.8D-01, -3.2D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.065202 7 C s 275 -19.092922 10 C s 101 -12.486097 4 C s 191 6.589588 7 C pz 278 5.469696 10 C pz 102 -4.433200 4 C px 276 4.381322 10 C px 362 -4.304408 13 C s 190 4.252348 7 C py 97 4.142836 4 C s Vector 113 Occ=0.000000D+00 E= 3.085680D-01 MO Center= 4.3D-02, -3.5D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787071 7 C s 275 -15.866221 10 C s 101 14.637007 4 C s 43 -8.566589 2 C s 191 5.863242 7 C pz 97 5.504292 4 C s 184 -4.297750 7 C s 271 4.197766 10 C s 103 4.106649 4 C py 278 4.070014 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150697D-01 MO Center= 1.7D-01, -4.0D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.994522 7 C s 275 -5.816560 10 C s 101 -4.533352 4 C s 184 3.770845 7 C s 189 -3.238751 7 C px 191 3.078404 7 C pz 43 -2.674604 2 C s 190 2.617996 7 C py 246 -2.131351 9 F s 103 1.853408 4 C py Vector 115 Occ=0.000000D+00 E= 3.172282D-01 MO Center= 3.9D-01, 3.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.209966 10 C s 101 -4.583651 4 C s 276 -4.135322 10 C px 362 -3.408885 13 C s 358 3.254406 13 C s 39 -2.823964 2 C s 104 -2.234471 4 C pz 102 -2.205941 4 C px 188 -2.118167 7 C s 72 1.892682 3 F s Vector 116 Occ=0.000000D+00 E= 3.212732D-01 MO Center= 7.3D-01, 3.0D-01, 8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.301972 10 C s 101 -8.486121 4 C s 362 -4.425872 13 C s 276 -3.823336 10 C px 184 -3.285874 7 C s 189 -3.221659 7 C px 188 3.101871 7 C s 391 -2.611089 14 F s 277 -2.184206 10 C py 333 -2.137640 12 F s Vector 117 Occ=0.000000D+00 E= 3.275325D-01 MO Center= 5.5D-01, 2.2D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.453008 13 C s 44 -2.953780 2 C px 101 2.416435 4 C s 184 2.319514 7 C s 275 -2.287232 10 C s 468 -2.070944 17 H s 97 -2.045103 4 C s 39 1.981424 2 C s 190 1.675968 7 C py 363 -1.593583 13 C px Vector 118 Occ=0.000000D+00 E= 3.302746D-01 MO Center= 1.2D-01, -3.1D-01, 6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.188369 4 C s 188 4.813716 7 C s 43 -3.631951 2 C s 362 -3.609008 13 C s 275 -3.391284 10 C s 278 2.872593 10 C pz 102 2.362172 4 C px 39 -1.833366 2 C s 271 1.767536 10 C s 191 1.629710 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347510D-01 MO Center= 4.4D-01, 1.2D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.650564 4 C s 362 -9.173381 13 C s 278 6.670307 10 C pz 102 3.859195 4 C px 189 3.386051 7 C px 43 -3.192281 2 C s 97 3.122734 4 C s 271 -2.543216 10 C s 159 -2.332079 6 F s 190 2.276710 7 C py Vector 120 Occ=0.000000D+00 E= 3.403078D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.147053 13 C s 275 13.189387 10 C s 188 6.280026 7 C s 101 -5.394239 4 C s 102 -3.843261 4 C px 278 3.772160 10 C pz 277 -3.093413 10 C py 365 2.821176 13 C pz 304 -2.341635 11 F s 276 -2.145725 10 C px Vector 121 Occ=0.000000D+00 E= 3.515393D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.822451 2 C s 101 -10.084994 4 C s 275 -4.543514 10 C s 188 4.079567 7 C s 102 3.385296 4 C px 103 -3.376472 4 C py 39 2.564004 2 C s 45 -2.502080 2 C py 278 1.945939 10 C pz 362 -1.841373 13 C s Vector 122 Occ=0.000000D+00 E= 3.543620D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.416946 13 C s 97 3.231310 4 C s 14 2.717327 1 F s 44 -2.451707 2 C px 43 -2.382982 2 C s 104 -2.345220 4 C pz 468 -2.354557 17 H s 102 -2.305912 4 C px 278 -2.077486 10 C pz 358 1.768311 13 C s Vector 123 Occ=0.000000D+00 E= 3.560373D-01 MO Center= -2.3D-01, 8.1D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.460111 2 C s 101 -3.701369 4 C s 271 2.825104 10 C s 449 1.968985 16 F s 275 -1.903980 10 C s 102 -1.892541 4 C px 44 1.847671 2 C px 72 -1.849779 3 F s 217 1.672265 8 F s 190 1.570106 7 C py Vector 124 Occ=0.000000D+00 E= 3.612029D-01 MO Center= 6.7D-03, -3.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.515798 7 C pz 189 4.221484 7 C px 43 3.846752 2 C s 101 -3.311499 4 C s 104 -2.435841 4 C pz 130 2.193047 5 F s 333 -2.107949 12 F s 103 -1.998413 4 C py 276 -1.780704 10 C px 271 -1.746129 10 C s Vector 125 Occ=0.000000D+00 E= 3.672043D-01 MO Center= -4.9D-03, -5.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.889137 10 C s 101 7.262769 4 C s 188 -6.380950 7 C s 43 -4.553689 2 C s 278 3.840459 10 C pz 102 -3.712420 4 C px 190 -3.686441 7 C py 362 -3.611301 13 C s 103 3.145045 4 C py 39 2.567548 2 C s Vector 126 Occ=0.000000D+00 E= 3.720809D-01 MO Center= -7.0D-02, 8.5D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.348148 2 C s 101 -10.111382 4 C s 103 -4.770252 4 C py 277 -4.558677 10 C py 39 4.500050 2 C s 97 -4.452252 4 C s 278 -3.870352 10 C pz 275 3.522668 10 C s 364 2.998191 13 C py 468 -2.318934 17 H s Vector 127 Occ=0.000000D+00 E= 3.746105D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.492434 13 C s 43 -7.643816 2 C s 275 -4.812213 10 C s 468 4.138727 17 H s 97 -3.694449 4 C s 184 2.831440 7 C s 358 -2.645790 13 C s 365 -2.528204 13 C pz 190 2.429568 7 C py 217 -2.257711 8 F s Vector 128 Occ=0.000000D+00 E= 3.838058D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.129554 10 C s 362 -7.691352 13 C s 104 6.048806 4 C pz 276 -5.869441 10 C px 43 -5.250590 2 C s 188 -4.778125 7 C s 101 4.601681 4 C s 184 -4.337473 7 C s 191 -3.943982 7 C pz 271 2.759377 10 C s Vector 129 Occ=0.000000D+00 E= 3.881530D-01 MO Center= 5.1D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.231521 2 C s 189 6.366976 7 C px 362 -6.391375 13 C s 101 -5.443637 4 C s 278 4.809306 10 C pz 103 -4.621610 4 C py 39 3.957883 2 C s 104 -3.860276 4 C pz 190 2.886092 7 C py 276 -2.780155 10 C px Vector 130 Occ=0.000000D+00 E= 3.924253D-01 MO Center= -4.9D-01, 3.5D-01, 6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.688117 4 C s 43 -17.111047 2 C s 275 -7.564017 10 C s 189 3.893926 7 C px 271 3.887463 10 C s 358 -3.848196 13 C s 102 3.578843 4 C px 420 3.413611 15 F s 39 2.992053 2 C s 362 -2.664118 13 C s Vector 131 Occ=0.000000D+00 E= 4.046959D-01 MO Center= 1.2D-01, -3.2D-01, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.339523 7 C s 43 -18.120463 2 C s 362 -12.624968 13 C s 189 -7.138389 7 C px 103 6.746124 4 C py 102 -6.479712 4 C px 191 5.664916 7 C pz 101 -5.044401 4 C s 45 3.598847 2 C py 275 -3.591063 10 C s Vector 132 Occ=0.000000D+00 E= 4.075049D-01 MO Center= 8.5D-02, -1.3D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.410118 10 C s 188 -18.178260 7 C s 189 -11.727436 7 C px 278 -11.623997 10 C pz 190 -8.631033 7 C py 101 -5.960747 4 C s 103 5.980120 4 C py 191 -5.696014 7 C pz 43 -5.516001 2 C s 102 -3.265018 4 C px Vector 133 Occ=0.000000D+00 E= 4.144166D-01 MO Center= -2.8D-02, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.305523 7 C s 275 -31.270451 10 C s 101 -20.237045 4 C s 43 16.620302 2 C s 362 12.290534 13 C s 191 7.393440 7 C pz 276 4.227732 10 C px 72 -3.708498 3 F s 45 -3.507538 2 C py 14 -3.265624 1 F s Vector 134 Occ=0.000000D+00 E= 4.176879D-01 MO Center= 1.4D-01, 1.3D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.305367 4 C s 188 -37.762682 7 C s 43 -17.972863 2 C s 362 12.200899 13 C s 275 -9.628150 10 C s 189 9.117988 7 C px 102 7.511244 4 C px 278 -6.595196 10 C pz 103 6.270806 4 C py 190 -5.301269 7 C py Vector 135 Occ=0.000000D+00 E= 4.228958D-01 MO Center= 3.2D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.920874 7 C s 101 25.073560 4 C s 43 -9.431232 2 C s 275 7.405838 10 C s 271 -6.358514 10 C s 190 -5.661835 7 C py 103 4.920574 4 C py 304 4.365094 11 F s 189 4.095462 7 C px 184 4.055606 7 C s Vector 136 Occ=0.000000D+00 E= 4.300739D-01 MO Center= 3.8D-01, -8.6D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.065863 7 C s 101 -21.828803 4 C s 275 -19.736984 10 C s 43 6.143483 2 C s 276 5.284633 10 C px 278 4.905568 10 C pz 358 -4.749328 13 C s 102 -4.425881 4 C px 449 4.163757 16 F s 97 3.692098 4 C s Vector 137 Occ=0.000000D+00 E= 4.416434D-01 MO Center= 3.2D-01, -1.5D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.557797 10 C s 188 51.634322 7 C s 362 32.039244 13 C s 43 -16.884255 2 C s 101 -11.344931 4 C s 102 -10.995132 4 C px 276 9.288801 10 C px 103 8.698804 4 C py 189 -8.209144 7 C px 365 -7.117503 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424837D-01 MO Center= -4.2D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.784020 4 C s 188 -20.809702 7 C s 362 -10.889493 13 C s 189 8.282916 7 C px 102 7.444383 4 C px 184 6.114663 7 C s 97 -5.956311 4 C s 278 4.822916 10 C pz 358 -3.223955 13 C s 43 -3.189824 2 C s Vector 139 Occ=0.000000D+00 E= 4.521024D-01 MO Center= 2.3D-01, 7.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.693937 10 C s 188 -27.495550 7 C s 362 -22.607110 13 C s 43 12.048659 2 C s 101 -10.537198 4 C s 191 -7.483083 7 C pz 276 -5.879711 10 C px 365 5.086464 13 C pz 277 -4.944223 10 C py 103 -4.151134 4 C py Vector 140 Occ=0.000000D+00 E= 4.618214D-01 MO Center= 3.8D-01, -1.4D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.052405 10 C s 188 -42.456031 7 C s 43 -17.923429 2 C s 101 13.862628 4 C s 191 -12.547130 7 C pz 189 -9.551060 7 C px 278 -8.945166 10 C pz 276 -8.831012 10 C px 362 -7.140668 13 C s 277 -6.111389 10 C py Vector 141 Occ=0.000000D+00 E= 4.668700D-01 MO Center= 6.2D-02, 1.4D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.970889 10 C s 101 18.258314 4 C s 362 -16.121443 13 C s 184 -9.773100 7 C s 188 -8.364972 7 C s 43 -5.781830 2 C s 358 4.655847 13 C s 102 4.528752 4 C px 72 -4.248492 3 F s 39 4.013886 2 C s Vector 142 Occ=0.000000D+00 E= 4.787511D-01 MO Center= -1.7D-01, -1.7D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.646436 7 C s 101 19.330548 4 C s 275 -12.259364 10 C s 97 10.036101 4 C s 184 -9.189480 7 C s 102 6.313314 4 C px 246 6.237602 9 F s 362 5.950852 13 C s 189 5.866177 7 C px 159 -4.933309 6 F s Vector 143 Occ=0.000000D+00 E= 4.911867D-01 MO Center= 6.1D-01, -2.0D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -27.371706 13 C s 188 27.071862 7 C s 275 24.529357 10 C s 101 -23.844182 4 C s 278 10.152116 10 C pz 97 -7.950560 4 C s 184 7.971613 7 C s 43 7.181295 2 C s 190 6.313274 7 C py 217 -6.234304 8 F s Vector 144 Occ=0.000000D+00 E= 5.001783D-01 MO Center= -4.4D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.744399 4 C s 43 -36.583847 2 C s 362 -13.896049 13 C s 275 12.344543 10 C s 103 10.439149 4 C py 184 -10.399470 7 C s 39 -9.179137 2 C s 45 7.263685 2 C py 188 -5.892261 7 C s 130 -5.364351 5 F s Vector 145 Occ=0.000000D+00 E= 5.066592D-01 MO Center= -3.4D-01, 2.7D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.263789 10 C s 101 23.179951 4 C s 188 -22.903476 7 C s 362 -13.601013 13 C s 43 -10.434298 2 C s 97 9.762081 4 C s 333 -6.828095 12 F s 130 -6.078413 5 F s 276 -5.838957 10 C px 277 -4.410169 10 C py Vector 146 Occ=0.000000D+00 E= 5.231036D-01 MO Center= 3.6D-01, -4.3D-02, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.323448 7 C s 362 -19.455653 13 C s 271 -14.903044 10 C s 101 -13.795777 4 C s 275 8.216184 10 C s 217 -6.641066 8 F s 278 6.505150 10 C pz 189 -6.300790 7 C px 190 5.739242 7 C py 102 -5.530254 4 C px Vector 147 Occ=0.000000D+00 E= 5.254481D-01 MO Center= 9.7D-02, -9.5D-03, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.599331 4 C s 271 16.766374 10 C s 188 -10.804070 7 C s 43 -9.919650 2 C s 184 -9.746586 7 C s 39 -6.736972 2 C s 275 -6.437265 10 C s 103 5.013820 4 C py 358 -4.907025 13 C s 362 4.701436 13 C s Vector 148 Occ=0.000000D+00 E= 5.510851D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.114154 4 C s 43 -32.038471 2 C s 275 -16.215504 10 C s 358 12.736552 13 C s 39 -9.997469 2 C s 103 8.736522 4 C py 188 -7.061280 7 C s 184 6.811492 7 C s 45 6.098314 2 C py 189 5.863941 7 C px Vector 149 Occ=0.000000D+00 E= 5.629335D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.321538 13 C s 184 10.753315 7 C s 101 8.208065 4 C s 97 7.237855 4 C s 274 6.204791 10 C pz 43 -5.409524 2 C s 271 4.187167 10 C s 39 -4.106012 2 C s 42 3.917175 2 C pz 14 -3.339687 1 F s Vector 150 Occ=0.000000D+00 E= 5.696621D-01 MO Center= -5.8D-01, 4.1D-01, -2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.830919 10 C s 188 -11.454502 7 C s 362 -9.797665 13 C s 358 -8.808339 13 C s 184 -5.171094 7 C s 39 4.863748 2 C s 449 4.262467 16 F s 97 4.109727 4 C s 40 3.264273 2 C px 101 3.250936 4 C s Vector 151 Occ=0.000000D+00 E= 5.888253D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.952720 4 C s 43 -13.746412 2 C s 39 8.040217 2 C s 97 -6.405244 4 C s 358 -4.513665 13 C s 98 4.191692 4 C px 184 -4.202150 7 C s 188 -3.615356 7 C s 102 3.401939 4 C px 103 3.415753 4 C py Vector 152 Occ=0.000000D+00 E= 6.120005D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.320193 7 C s 184 -14.892083 7 C s 362 -10.199935 13 C s 39 -7.971574 2 C s 275 7.390610 10 C s 101 -7.278524 4 C s 98 5.851368 4 C px 43 -5.512670 2 C s 41 -5.108657 2 C py 72 4.372536 3 F s Vector 153 Occ=0.000000D+00 E= 6.277412D-01 MO Center= 1.2D-01, -3.2D-01, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.088178 10 C s 275 17.157393 10 C s 184 -10.319686 7 C s 358 10.085113 13 C s 43 -7.419440 2 C s 97 -7.249873 4 C s 361 5.280022 13 C pz 39 -5.050821 2 C s 188 -4.834773 7 C s 273 -4.642954 10 C py Vector 154 Occ=0.000000D+00 E= 6.323619D-01 MO Center= -5.9D-01, 4.4D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.826434 4 C s 188 -14.632804 7 C s 184 -10.523760 7 C s 101 8.208470 4 C s 93 -5.220912 4 C s 275 4.943237 10 C s 271 4.770654 10 C s 391 4.180537 14 F s 43 4.067878 2 C s 14 -3.988020 1 F s Vector 155 Occ=0.000000D+00 E= 6.411797D-01 MO Center= 3.0D-01, -5.7D-01, 1.1D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.594450 13 C s 101 -8.220393 4 C s 39 7.960551 2 C s 275 7.368185 10 C s 97 6.864502 4 C s 354 -5.878254 13 C s 420 -5.179733 15 F s 43 4.724389 2 C s 99 -3.755687 4 C py 449 -3.569598 16 F s Vector 156 Occ=0.000000D+00 E= 6.501594D-01 MO Center= 4.5D-01, 6.9D-02, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.457043 13 C s 101 -10.944324 4 C s 97 10.302062 4 C s 184 -9.359573 7 C s 275 7.720620 10 C s 271 -7.314052 10 C s 274 -6.844043 10 C pz 188 5.986227 7 C s 185 -5.850543 7 C px 362 -5.183694 13 C s Vector 157 Occ=0.000000D+00 E= 6.559961D-01 MO Center= 4.4D-02, -3.3D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.345569 7 C s 188 6.872964 7 C s 275 5.449572 10 C s 189 -4.463720 7 C px 362 -4.123055 13 C s 358 3.780987 13 C s 130 -3.688591 5 F s 72 3.645168 3 F s 43 -3.463084 2 C s 246 -3.457441 9 F s Vector 158 Occ=0.000000D+00 E= 6.720639D-01 MO Center= 1.7D-01, -2.7D-01, -2.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.956177 7 C s 188 -12.936592 7 C s 275 11.898361 10 C s 101 11.740968 4 C s 271 -11.209976 10 C s 39 -10.131100 2 C s 358 9.429075 13 C s 43 -7.635009 2 C s 362 -5.762700 13 C s 180 -5.394771 7 C s Vector 159 Occ=0.000000D+00 E= 6.762230D-01 MO Center= -1.6D-01, 4.3D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.535241 10 C s 39 12.373570 2 C s 97 -9.184338 4 C s 101 -6.497177 4 C s 275 5.869381 10 C s 14 -5.666025 1 F s 184 5.317836 7 C s 159 4.495978 6 F s 267 -4.178265 10 C s 304 -3.702002 11 F s Vector 160 Occ=0.000000D+00 E= 6.876819D-01 MO Center= -2.0D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.918081 2 C s 275 16.615670 10 C s 358 15.859638 13 C s 101 15.725967 4 C s 184 10.873831 7 C s 271 -9.614232 10 C s 97 -8.938619 4 C s 362 -8.818314 13 C s 43 -7.073678 2 C s 188 -6.797070 7 C s Vector 161 Occ=0.000000D+00 E= 6.978919D-01 MO Center= 2.6D-01, -2.9D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.747020 7 C s 97 21.582671 4 C s 271 20.631683 10 C s 184 -11.144217 7 C s 362 -10.216247 13 C s 304 -8.683269 11 F s 333 -7.994089 12 F s 358 -7.879074 13 C s 101 -7.344473 4 C s 159 -6.265071 6 F s Vector 162 Occ=0.000000D+00 E= 7.108907D-01 MO Center= -1.8D-01, 1.4D-01, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.151910 4 C s 358 -18.128161 13 C s 275 -13.189584 10 C s 43 -10.483525 2 C s 271 8.393888 10 C s 97 6.386901 4 C s 159 -5.667438 6 F s 420 5.564155 15 F s 103 4.576796 4 C py 354 4.282660 13 C s Vector 163 Occ=0.000000D+00 E= 7.293557D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.505046 10 C s 275 15.255012 10 C s 97 14.872763 4 C s 362 -9.202114 13 C s 39 -7.724313 2 C s 188 -6.820387 7 C s 333 5.982270 12 F s 43 4.334939 2 C s 184 4.356387 7 C s 217 -4.091737 8 F s Vector 164 Occ=0.000000D+00 E= 7.534406D-01 MO Center= 3.9D-01, -1.3D-01, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.522512 7 C s 275 -19.912556 10 C s 39 13.401892 2 C s 101 -13.416396 4 C s 43 7.867910 2 C s 184 -7.747549 7 C s 271 -5.414843 10 C s 360 5.362313 13 C py 391 4.900071 14 F s 246 4.568891 9 F s Vector 165 Occ=0.000000D+00 E= 7.664835D-01 MO Center= -2.5D-01, -1.8D-01, -9.6D-05, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.347136 7 C s 101 16.346681 4 C s 39 -15.990355 2 C s 188 -12.776901 7 C s 358 -12.439990 13 C s 275 11.927620 10 C s 43 -8.116237 2 C s 217 -5.501232 8 F s 180 -5.436465 7 C s 362 -4.845552 13 C s Vector 166 Occ=0.000000D+00 E= 7.858377D-01 MO Center= -9.6D-01, 6.0D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.810156 13 C s 275 -12.151139 10 C s 39 -11.864227 2 C s 188 11.444183 7 C s 271 -10.705251 10 C s 184 7.628233 7 C s 101 -7.338306 4 C s 97 6.659086 4 C s 362 6.244033 13 C s 14 6.150445 1 F s Vector 167 Occ=0.000000D+00 E= 7.991599D-01 MO Center= -2.5D-01, 2.0D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.046951 4 C s 271 -21.969841 10 C s 39 -20.459995 2 C s 358 17.472062 13 C s 275 7.754804 10 C s 93 -5.632921 4 C s 99 5.017570 4 C py 267 4.795532 10 C s 185 4.259607 7 C px 333 4.094085 12 F s Vector 168 Occ=0.000000D+00 E= 8.097268D-01 MO Center= 5.7D-01, 9.8D-02, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.526081 2 C s 271 7.442599 10 C s 275 6.082038 10 C s 362 -5.028226 13 C s 184 -4.201246 7 C s 14 -4.123970 1 F s 186 -3.904707 7 C py 35 -3.841615 2 C s 101 3.479417 4 C s 449 2.894993 16 F s Vector 169 Occ=0.000000D+00 E= 8.263743D-01 MO Center= -8.7D-02, -4.8D-01, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.922617 7 C s 271 -14.360518 10 C s 97 -10.595825 4 C s 101 -8.059411 4 C s 43 7.873304 2 C s 180 -5.597808 7 C s 187 5.357254 7 C pz 358 -5.100164 13 C s 449 4.921233 16 F s 359 4.717936 13 C px Vector 170 Occ=0.000000D+00 E= 8.876235D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.922460 4 C s 275 -6.443411 10 C s 188 -4.057700 7 C s 130 -3.822933 5 F s 185 -3.729816 7 C px 189 3.350355 7 C px 102 3.046134 4 C px 333 2.877511 12 F s 100 2.850714 4 C pz 273 -2.724570 10 C py Vector 171 Occ=0.000000D+00 E= 9.146247D-01 MO Center= -3.2D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.806434 10 C s 97 -11.136832 4 C s 186 -7.607870 7 C py 358 -6.508896 13 C s 100 -5.864176 4 C pz 39 5.588621 2 C s 246 4.914513 9 F s 273 4.744510 10 C py 130 4.447123 5 F s 217 -4.191730 8 F s Vector 172 Occ=0.000000D+00 E= 9.720231D-01 MO Center= -6.7D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.849532 2 C s 271 7.087756 10 C s 275 5.154942 10 C s 40 4.722907 2 C px 333 -3.614061 12 F s 98 -3.574024 4 C px 362 -3.530776 13 C s 101 3.504469 4 C s 273 3.030662 10 C py 35 -2.835690 2 C s Vector 173 Occ=0.000000D+00 E= 9.814709D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.990579 7 C s 275 -6.901203 10 C s 358 -5.689202 13 C s 271 4.574314 10 C s 362 4.034749 13 C s 304 -3.130875 11 F s 100 -3.082863 4 C pz 187 2.751242 7 C pz 272 2.327746 10 C px 360 2.228759 13 C py Vector 174 Occ=0.000000D+00 E= 9.976269D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.329595 10 C s 362 -4.614519 13 C s 101 4.262331 4 C s 100 3.764166 4 C pz 159 3.620927 6 F s 186 -3.617026 7 C py 188 -3.608361 7 C s 97 2.731459 4 C s 184 -2.282511 7 C s 420 2.276002 15 F s Vector 175 Occ=0.000000D+00 E= 1.027040D+00 MO Center= 7.9D-02, -7.8D-02, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.052214 2 C s 358 -8.065507 13 C s 97 -7.794572 4 C s 272 -5.511017 10 C px 271 5.156699 10 C s 275 4.138747 10 C s 362 -4.075580 13 C s 99 -3.744322 4 C py 359 3.152091 13 C px 449 2.759652 16 F s Vector 176 Occ=0.000000D+00 E= 1.028973D+00 MO Center= -3.6D-01, 2.3D-01, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.345020 7 C s 184 7.074362 7 C s 101 -6.696569 4 C s 362 -6.097258 13 C s 97 -4.965106 4 C s 185 -3.991587 7 C px 272 3.590916 10 C px 98 -3.291953 4 C px 275 3.300643 10 C s 358 -3.283320 13 C s Vector 177 Occ=0.000000D+00 E= 1.059676D+00 MO Center= 3.7D-02, -1.2D-02, 3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.471923 2 C s 101 -6.692796 4 C s 185 -4.756141 7 C px 360 4.156110 13 C py 97 -3.929841 4 C s 186 -3.525806 7 C py 246 3.333788 9 F s 420 -3.349192 15 F s 274 -3.240419 10 C pz 98 -3.045866 4 C px Vector 178 Occ=0.000000D+00 E= 1.077789D+00 MO Center= -8.0D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.623602 4 C s 188 -11.206885 7 C s 184 -6.648303 7 C s 97 4.833840 4 C s 100 4.502065 4 C pz 43 -4.086955 2 C s 39 -3.986004 2 C s 273 3.745490 10 C py 42 -3.379883 2 C pz 362 3.087959 13 C s Vector 179 Occ=0.000000D+00 E= 1.110219D+00 MO Center= -5.5D-01, 1.2D-01, -8.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.901546 7 C s 271 -7.639802 10 C s 275 -6.335146 10 C s 188 4.845705 7 C s 358 4.494093 13 C s 359 -3.859373 13 C px 449 -3.722697 16 F s 272 3.624820 10 C px 101 -3.541490 4 C s 97 -3.424381 4 C s Vector 180 Occ=0.000000D+00 E= 1.135783D+00 MO Center= 1.3D-02, 6.4D-02, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.970693 4 C s 275 -9.169242 10 C s 97 8.283939 4 C s 271 -6.733089 10 C s 43 -5.493953 2 C s 39 -5.292172 2 C s 186 -4.599033 7 C py 99 4.082620 4 C py 217 -3.409548 8 F s 41 3.336210 2 C py Vector 181 Occ=0.000000D+00 E= 1.146869D+00 MO Center= -5.0D-01, 1.3D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.944665 7 C pz 42 -3.152396 2 C pz 275 -2.921397 10 C s 360 -2.898082 13 C py 246 2.638742 9 F s 43 2.604176 2 C s 72 -2.609449 3 F s 39 2.305929 2 C s 362 2.311049 13 C s 449 2.296347 16 F s Vector 182 Occ=0.000000D+00 E= 1.178792D+00 MO Center= -7.1D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.880501 7 C s 271 -8.834686 10 C s 358 5.208947 13 C s 184 3.786446 7 C s 272 3.455489 10 C px 14 3.419148 1 F s 361 -3.337779 13 C pz 101 -2.949271 4 C s 275 -2.893293 10 C s 42 -2.506243 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190386D+00 MO Center= -4.9D-01, 3.0D-01, 1.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.662455 4 C s 271 9.367010 10 C s 188 -8.651744 7 C s 184 -6.728444 7 C s 358 -5.540100 13 C s 361 4.223447 13 C pz 43 -3.999339 2 C s 42 -3.904458 2 C pz 275 3.266436 10 C s 14 3.181434 1 F s Vector 184 Occ=0.000000D+00 E= 1.205238D+00 MO Center= -3.2D-01, 1.1D-01, -3.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.436765 7 C s 271 -6.004555 10 C s 188 4.746841 7 C s 97 -3.985712 4 C s 39 3.723809 2 C s 358 3.579344 13 C s 187 3.201666 7 C pz 41 -3.024617 2 C py 361 -2.081160 13 C pz 190 2.055020 7 C py Vector 185 Occ=0.000000D+00 E= 1.218673D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.675096 2 C py 271 -5.188310 10 C s 39 -4.504803 2 C s 98 -4.142450 4 C px 184 3.767027 7 C s 99 2.619625 4 C py 10 -2.449684 1 F s 186 2.321042 7 C py 101 -2.266766 4 C s 359 2.269544 13 C px Vector 186 Occ=0.000000D+00 E= 1.243446D+00 MO Center= -7.6D-02, -1.3D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.477327 13 C s 39 5.786412 2 C s 271 -5.785328 10 C s 361 -4.971591 13 C pz 274 -4.186368 10 C pz 184 4.062019 7 C s 43 3.797836 2 C s 99 -3.056004 4 C py 101 -2.593568 4 C s 372 -2.557270 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255639D+00 MO Center= 2.9D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.844240 13 C s 98 3.224594 4 C px 39 3.167223 2 C s 449 -2.801322 16 F s 101 -2.462957 4 C s 275 2.337644 10 C s 359 -2.141293 13 C px 185 1.986816 7 C px 180 -1.949272 7 C s 272 -1.930200 10 C px Vector 188 Occ=0.000000D+00 E= 1.259966D+00 MO Center= -2.8D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.584755 4 C s 188 3.985242 7 C s 184 -3.754445 7 C s 14 3.095847 1 F s 101 -2.973132 4 C s 39 -2.941371 2 C s 333 -2.938678 12 F s 273 2.817301 10 C py 391 2.458048 14 F s 42 -2.310601 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265516D+00 MO Center= 1.5D-01, 2.7D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.171275 7 C s 271 -13.051233 10 C s 97 -8.919348 4 C s 101 5.848855 4 C s 267 4.722009 10 C s 180 -3.961947 7 C s 288 3.609150 10 C dyy 43 -3.551720 2 C s 285 3.160686 10 C dxx 290 3.084416 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286603D+00 MO Center= -6.1D-02, -1.9D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.961011 7 C s 97 3.692642 4 C s 43 3.323605 2 C s 14 3.061809 1 F s 39 -2.820646 2 C s 304 -2.417132 11 F s 242 -2.343534 9 F s 180 2.104731 7 C s 188 -2.090038 7 C s 101 -2.008192 4 C s Vector 191 Occ=0.000000D+00 E= 1.294658D+00 MO Center= -5.4D-02, -5.8D-02, -4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.835885 4 C s 275 3.816860 10 C s 97 -3.340063 4 C s 188 -3.019969 7 C s 72 -2.937399 3 F s 362 -2.826810 13 C s 159 -2.596853 6 F s 100 -2.303850 4 C pz 42 -2.129133 2 C pz 272 -2.060030 10 C px Vector 192 Occ=0.000000D+00 E= 1.299829D+00 MO Center= 7.0D-01, 8.9D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.259865 10 C s 43 -6.063770 2 C s 101 6.074269 4 C s 362 -5.597597 13 C s 420 3.214260 15 F s 184 -2.704703 7 C s 188 -2.703802 7 C s 97 -2.566044 4 C s 186 -2.485004 7 C py 217 -2.393775 8 F s Vector 193 Occ=0.000000D+00 E= 1.310627D+00 MO Center= 1.6D-01, -2.2D-01, -5.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.516901 10 C s 391 2.424425 14 F s 98 -2.252211 4 C px 72 2.203922 3 F s 185 -2.214410 7 C px 101 2.161351 4 C s 97 2.026588 4 C s 449 -1.954158 16 F s 242 1.787300 9 F s 199 -1.721715 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315656D+00 MO Center= 2.8D-01, -6.7D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.426585 10 C s 362 -8.399375 13 C s 43 -4.772488 2 C s 358 3.973907 13 C s 101 3.671983 4 C s 184 -3.529890 7 C s 246 -2.957398 9 F s 271 -2.571502 10 C s 203 2.399739 7 C dzz 365 2.318871 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321447D+00 MO Center= -3.0D-01, 4.8D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.563463 10 C s 188 -4.629675 7 C s 358 -4.198460 13 C s 97 -4.024682 4 C s 43 3.391020 2 C s 329 -3.381372 12 F s 362 2.968130 13 C s 274 2.617464 10 C pz 184 2.468646 7 C s 101 -2.302921 4 C s Vector 196 Occ=0.000000D+00 E= 1.324064D+00 MO Center= -2.2D-01, -1.2D-01, -6.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.661016 4 C px 185 3.292135 7 C px 188 3.293042 7 C s 217 -3.044678 8 F s 184 -2.885675 7 C s 39 2.262552 2 C s 68 2.231774 3 F s 274 2.003956 10 C pz 420 -1.977430 15 F s 187 1.781249 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332640D+00 MO Center= 3.1D-01, 1.0D-01, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.261333 2 C s 101 -8.936152 4 C s 39 -4.373814 2 C s 188 -3.867231 7 C s 184 3.593854 7 C s 159 2.703979 6 F s 275 2.668952 10 C s 103 -2.488468 4 C py 416 -2.383122 15 F s 97 -2.321052 4 C s Vector 198 Occ=0.000000D+00 E= 1.342140D+00 MO Center= 1.2D-01, -1.3D-02, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.297326 4 C s 184 9.792098 7 C s 97 -8.969635 4 C s 188 -6.197149 7 C s 358 -5.385406 13 C s 43 -4.267191 2 C s 93 2.703909 4 C s 98 -2.476798 4 C px 180 -2.399455 7 C s 116 2.282326 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343558D+00 MO Center= -1.3D-01, 8.6D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.666818 13 C s 97 7.176280 4 C s 188 -6.972802 7 C s 39 -6.155828 2 C s 101 5.799573 4 C s 271 -5.580112 10 C s 43 -4.773187 2 C s 449 -3.701874 16 F s 278 -3.544861 10 C pz 275 -3.220467 10 C s Vector 200 Occ=0.000000D+00 E= 1.349960D+00 MO Center= -5.9D-01, -4.1D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.054506 10 C s 275 -6.351936 10 C s 101 6.001220 4 C s 97 -3.081870 4 C s 43 -2.884215 2 C s 362 2.250708 13 C s 267 -2.218927 10 C s 242 2.193914 9 F s 184 -2.047207 7 C s 416 1.957416 15 F s Vector 201 Occ=0.000000D+00 E= 1.355716D+00 MO Center= 1.6D-01, 6.6D-02, 2.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.682500 7 C s 184 -7.698664 7 C s 275 -6.218337 10 C s 271 5.420838 10 C s 362 -3.596710 13 C s 97 3.426049 4 C s 274 -3.306183 10 C pz 278 2.910298 10 C pz 43 -2.885459 2 C s 187 -2.673985 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359491D+00 MO Center= -1.8D-01, -4.7D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.726325 7 C s 362 -5.975206 13 C s 101 -5.422075 4 C s 43 4.143841 2 C s 39 3.943481 2 C s 213 3.418442 8 F s 217 -3.336266 8 F s 271 2.803709 10 C s 191 2.632385 7 C pz 391 2.346238 14 F s Vector 203 Occ=0.000000D+00 E= 1.365633D+00 MO Center= 1.2D-01, 9.0D-02, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.042930 2 C s 101 -10.360222 4 C s 362 -9.055728 13 C s 275 8.568538 10 C s 103 -4.596810 4 C py 278 3.225298 10 C pz 45 -2.852698 2 C py 188 -2.847387 7 C s 387 -2.749766 14 F s 391 2.613072 14 F s Vector 204 Occ=0.000000D+00 E= 1.372453D+00 MO Center= 1.5D-02, 9.9D-02, 5.4D-04, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.859041 4 C s 188 -9.654149 7 C s 275 9.470070 10 C s 362 -7.630284 13 C s 43 -6.322454 2 C s 97 -4.614461 4 C s 184 3.740180 7 C s 271 -3.315945 10 C s 189 3.073936 7 C px 39 -2.953396 2 C s Vector 205 Occ=0.000000D+00 E= 1.379335D+00 MO Center= 3.9D-01, 3.2D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.497901 10 C s 101 -8.386828 4 C s 188 -6.695231 7 C s 189 -4.591216 7 C px 271 -3.879814 10 C s 191 -3.579741 7 C pz 276 -3.082494 10 C px 97 3.048481 4 C s 278 -2.947835 10 C pz 102 -2.381071 4 C px Vector 206 Occ=0.000000D+00 E= 1.384549D+00 MO Center= 4.5D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.577281 10 C s 188 -6.898113 7 C s 362 -5.677503 13 C s 43 4.985418 2 C s 358 -3.389237 13 C s 300 3.333052 11 F s 387 2.264645 14 F s 97 -2.176418 4 C s 272 -2.172192 10 C px 271 -2.086196 10 C s Vector 207 Occ=0.000000D+00 E= 1.387141D+00 MO Center= -2.6D-02, 2.7D-01, 6.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.844871 4 C s 362 -4.475329 13 C s 188 -4.265654 7 C s 184 3.928411 7 C s 358 3.486867 13 C s 97 2.694993 4 C s 43 -2.465301 2 C s 189 2.429355 7 C px 126 2.308012 5 F s 10 -2.160906 1 F s Vector 208 Occ=0.000000D+00 E= 1.391959D+00 MO Center= 2.1D-03, 4.1D-01, -5.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.479766 7 C s 275 -15.557994 10 C s 101 -9.005651 4 C s 362 6.734086 13 C s 39 -5.362021 2 C s 97 4.402938 4 C s 102 -3.911351 4 C px 300 -3.291031 11 F s 43 -3.236245 2 C s 14 2.289196 1 F s Vector 209 Occ=0.000000D+00 E= 1.396169D+00 MO Center= -7.7D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.467412 7 C s 101 -11.129688 4 C s 184 7.355750 7 C s 358 -7.074674 13 C s 275 -3.611865 10 C s 274 3.506335 10 C pz 102 -3.099019 4 C px 445 2.711492 16 F s 278 2.696057 10 C pz 189 -2.228041 7 C px Vector 210 Occ=0.000000D+00 E= 1.409113D+00 MO Center= 1.8D-01, 1.1D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.735806 4 C s 275 -17.556776 10 C s 362 6.806984 13 C s 189 6.014149 7 C px 358 -5.054018 13 C s 271 5.019558 10 C s 184 -4.657311 7 C s 43 -4.403943 2 C s 191 3.911941 7 C pz 277 3.863270 10 C py Vector 211 Occ=0.000000D+00 E= 1.413287D+00 MO Center= -4.8D-01, 9.5D-01, -2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.635872 2 C s 43 -4.924230 2 C s 362 -4.493424 13 C s 275 4.211007 10 C s 188 3.629428 7 C s 97 -3.142957 4 C s 416 -3.074583 15 F s 10 -3.029614 1 F s 14 3.031629 1 F s 99 -2.463470 4 C py Vector 212 Occ=0.000000D+00 E= 1.419618D+00 MO Center= 7.8D-01, -2.1D-01, 4.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.950545 7 C s 275 -17.395406 10 C s 362 4.910649 13 C s 101 -3.911131 4 C s 191 3.439140 7 C pz 278 2.560494 10 C pz 276 2.383575 10 C px 277 2.391471 10 C py 271 -2.225257 10 C s 155 1.636067 6 F s Vector 213 Occ=0.000000D+00 E= 1.426445D+00 MO Center= -2.3D-02, -4.3D-01, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.943813 10 C s 362 -8.848348 13 C s 271 -4.762656 10 C s 43 4.663983 2 C s 188 -4.673178 7 C s 278 4.360676 10 C pz 358 4.328561 13 C s 97 3.818870 4 C s 213 -2.882648 8 F s 103 -2.755173 4 C py Vector 214 Occ=0.000000D+00 E= 1.430662D+00 MO Center= -3.8D-01, 5.8D-02, -1.2D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.216230 7 C s 101 -20.811813 4 C s 275 -20.869780 10 C s 102 -4.788250 4 C px 278 4.466296 10 C pz 190 4.303594 7 C py 191 4.268528 7 C pz 43 4.228948 2 C s 246 -4.065782 9 F s 276 3.193965 10 C px Vector 215 Occ=0.000000D+00 E= 1.437267D+00 MO Center= 3.3D-01, -2.4D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.504704 7 C s 101 -13.185469 4 C s 358 -5.787960 13 C s 97 5.579914 4 C s 43 4.846572 2 C s 362 -3.711495 13 C s 271 -3.646714 10 C s 361 -2.998535 13 C pz 275 -2.383373 10 C s 416 2.383178 15 F s Vector 216 Occ=0.000000D+00 E= 1.443199D+00 MO Center= -5.8D-01, 2.0D-01, 2.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.164934 7 C s 43 -9.216165 2 C s 184 -5.831247 7 C s 39 -4.576331 2 C s 103 4.005293 4 C py 189 -3.416931 7 C px 360 -3.185151 13 C py 99 -3.117694 4 C py 41 -2.665666 2 C py 102 -2.665868 4 C px Vector 217 Occ=0.000000D+00 E= 1.458967D+00 MO Center= -1.4D-01, 1.5D-01, 7.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.095935 2 C s 101 -5.897910 4 C s 188 4.402269 7 C s 271 4.142494 10 C s 72 -2.957380 3 F s 362 2.901948 13 C s 387 2.749361 14 F s 333 -2.576710 12 F s 97 -2.451182 4 C s 184 -2.432272 7 C s Vector 218 Occ=0.000000D+00 E= 1.464853D+00 MO Center= 9.7D-02, 3.5D-01, -8.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.436113 13 C s 188 -8.406052 7 C s 275 -7.679441 10 C s 271 7.534743 10 C s 43 6.409280 2 C s 278 -3.963812 10 C pz 365 -2.677487 13 C pz 101 -2.614298 4 C s 449 -2.481501 16 F s 130 2.377735 5 F s Vector 219 Occ=0.000000D+00 E= 1.466703D+00 MO Center= 3.5D-02, 4.3D-02, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.729074 4 C s 188 -8.533154 7 C s 39 -5.869912 2 C s 97 4.700789 4 C s 189 3.800479 7 C px 43 -3.228623 2 C s 126 3.168210 5 F s 130 -2.978783 5 F s 102 2.643223 4 C px 274 -2.640514 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482498D+00 MO Center= -4.5D-01, 3.6D-01, -2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.157028 10 C s 101 7.787439 4 C s 362 -6.803273 13 C s 184 -6.487643 7 C s 130 -4.281595 5 F s 333 -3.717857 12 F s 358 3.673926 13 C s 43 -3.403869 2 C s 159 -3.314455 6 F s 329 3.211480 12 F s Vector 221 Occ=0.000000D+00 E= 1.487937D+00 MO Center= 1.2D-01, -2.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.027030 4 C s 358 5.523525 13 C s 362 -4.076635 13 C s 271 -3.814464 10 C s 188 3.568426 7 C s 246 -3.252359 9 F s 387 -2.974024 14 F s 184 -2.841567 7 C s 274 -2.686968 10 C pz 191 2.588950 7 C pz Vector 222 Occ=0.000000D+00 E= 1.497978D+00 MO Center= -3.7D-01, 1.8D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.579434 10 C s 43 -6.123470 2 C s 362 -5.912901 13 C s 101 -4.505619 4 C s 39 -3.890733 2 C s 97 -3.756381 4 C s 358 -3.662386 13 C s 271 3.442214 10 C s 68 -3.160034 3 F s 188 3.118930 7 C s Vector 223 Occ=0.000000D+00 E= 1.501419D+00 MO Center= -3.9D-02, 5.1D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.459181 10 C s 101 -13.511439 4 C s 362 -10.556066 13 C s 39 8.987334 2 C s 43 6.799490 2 C s 304 -4.967365 11 F s 185 4.747517 7 C px 97 4.439640 4 C s 276 -4.426398 10 C px 333 -3.989119 12 F s Vector 224 Occ=0.000000D+00 E= 1.509963D+00 MO Center= 3.4D-01, -2.5D-01, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.020667 13 C s 188 8.531067 7 C s 275 -6.799304 10 C s 420 -4.132594 15 F s 391 -3.964309 14 F s 354 -3.588471 13 C s 359 3.560777 13 C px 184 3.295380 7 C s 39 3.273832 2 C s 445 3.101742 16 F s Vector 225 Occ=0.000000D+00 E= 1.516965D+00 MO Center= -6.7D-01, -1.9D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.980742 4 C s 43 -10.779506 2 C s 358 8.344953 13 C s 39 6.020653 2 C s 362 -4.694056 13 C s 130 -4.140241 5 F s 217 -4.053870 8 F s 72 -3.208550 3 F s 449 -3.173043 16 F s 102 3.093374 4 C px Vector 226 Occ=0.000000D+00 E= 1.541254D+00 MO Center= 1.5D-01, -1.4D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.208138 10 C s 101 -12.240313 4 C s 362 -6.875210 13 C s 271 6.010252 10 C s 358 5.150500 13 C s 97 -4.678804 4 C s 43 4.169002 2 C s 189 -3.982151 7 C px 391 -3.766022 14 F s 130 3.527546 5 F s Vector 227 Occ=0.000000D+00 E= 1.542454D+00 MO Center= -1.0D-01, 3.0D-01, -3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.808928 4 C s 275 16.696671 10 C s 188 -14.267692 7 C s 43 -13.945731 2 C s 362 -9.331962 13 C s 97 -8.065190 4 C s 358 -6.678478 13 C s 184 6.216258 7 C s 333 -5.467139 12 F s 130 -4.804107 5 F s Vector 228 Occ=0.000000D+00 E= 1.545333D+00 MO Center= -3.4D-01, 7.6D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.326031 10 C s 188 -13.472827 7 C s 101 9.277261 4 C s 271 -8.288835 10 C s 358 7.551226 13 C s 39 -7.376031 2 C s 184 6.778718 7 C s 362 -5.957703 13 C s 43 -4.253397 2 C s 97 4.063425 4 C s Vector 229 Occ=0.000000D+00 E= 1.557073D+00 MO Center= 4.0D-01, -3.1D-02, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.840141 7 C s 362 -6.230319 13 C s 275 4.910794 10 C s 271 -4.866268 10 C s 184 -4.251255 7 C s 97 -3.581527 4 C s 43 -3.552280 2 C s 217 -2.543382 8 F s 290 2.418245 10 C dzz 40 2.197698 2 C px Vector 230 Occ=0.000000D+00 E= 1.581573D+00 MO Center= -5.5D-01, 2.3D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -16.478218 4 C s 39 15.683478 2 C s 43 12.516700 2 C s 246 4.548214 9 F s 35 -4.087242 2 C s 97 3.806657 4 C s 275 3.748424 10 C s 358 -3.426622 13 C s 58 -3.365238 2 C dzz 103 -3.333670 4 C py Vector 231 Occ=0.000000D+00 E= 1.583286D+00 MO Center= -3.3D-01, -2.0D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.002383 4 C s 358 -10.652006 13 C s 271 -7.004820 10 C s 97 6.122530 4 C s 43 -6.047982 2 C s 188 -4.592510 7 C s 39 4.486295 2 C s 275 -3.961700 10 C s 184 3.849543 7 C s 333 3.611938 12 F s Vector 232 Occ=0.000000D+00 E= 1.590736D+00 MO Center= 4.5D-01, -2.5D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.481861 7 C s 101 -12.078095 4 C s 362 -10.164279 13 C s 275 8.780822 10 C s 217 -6.302926 8 F s 184 6.234129 7 C s 333 -5.507891 12 F s 246 -5.177623 9 F s 39 4.925910 2 C s 271 4.558578 10 C s Vector 233 Occ=0.000000D+00 E= 1.609221D+00 MO Center= -5.0D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.893632 10 C s 97 -9.575111 4 C s 43 -5.486903 2 C s 358 4.725185 13 C s 188 4.584884 7 C s 184 -4.527431 7 C s 333 -3.830741 12 F s 275 -3.715203 10 C s 362 3.052380 13 C s 101 2.730337 4 C s Vector 234 Occ=0.000000D+00 E= 1.616529D+00 MO Center= -2.3D-01, 7.8D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.596799 4 C s 271 -13.632603 10 C s 275 -11.432315 10 C s 358 -10.669867 13 C s 101 9.513320 4 C s 333 4.640980 12 F s 43 -4.553733 2 C s 187 4.183699 7 C pz 93 -4.109995 4 C s 130 -3.967312 5 F s Vector 235 Occ=0.000000D+00 E= 1.623984D+00 MO Center= 1.1D-01, -3.8D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.056782 7 C s 101 9.979694 4 C s 39 -8.021723 2 C s 180 -7.691721 7 C s 43 -7.283757 2 C s 275 6.118330 10 C s 198 -6.059517 7 C dxx 358 -5.978347 13 C s 246 -5.926346 9 F s 217 -5.440136 8 F s Vector 236 Occ=0.000000D+00 E= 1.646392D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.495699 13 C s 271 -12.052478 10 C s 97 11.254695 4 C s 101 8.279838 4 C s 43 -6.562520 2 C s 39 6.119400 2 C s 275 -5.723188 10 C s 354 -4.865673 13 C s 362 4.336511 13 C s 375 -3.982743 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.665175D+00 MO Center= 4.5D-01, 5.3D-02, 9.5D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.929682 7 C s 188 13.083145 7 C s 101 -10.252818 4 C s 358 -7.871527 13 C s 275 -6.172952 10 C s 97 -6.094996 4 C s 43 4.826900 2 C s 180 -4.815765 7 C s 203 -3.990980 7 C dzz 39 -3.610396 2 C s Vector 238 Occ=0.000000D+00 E= 1.665823D+00 MO Center= -1.7D-02, -3.2D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.623371 7 C s 275 -9.878279 10 C s 358 -9.572849 13 C s 188 7.862252 7 C s 39 -6.883405 2 C s 97 -6.640626 4 C s 271 -6.619820 10 C s 362 5.100532 13 C s 180 -4.440050 7 C s 201 -4.119800 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694260D+00 MO Center= -2.5D-03, -1.7D-01, 1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 27.030221 10 C s 358 -20.207222 13 C s 97 19.829459 4 C s 101 9.264512 4 C s 39 -8.681530 2 C s 275 7.250723 10 C s 267 -6.625798 10 C s 184 -5.848233 7 C s 159 -5.406125 6 F s 362 -5.221879 13 C s Vector 240 Occ=0.000000D+00 E= 1.710307D+00 MO Center= -1.4D-01, 3.3D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.728030 2 C s 97 -13.540245 4 C s 358 -10.278869 13 C s 43 6.028978 2 C s 35 -4.966193 2 C s 272 -4.919640 10 C px 40 4.760270 2 C px 188 -4.628453 7 C s 186 -4.497739 7 C py 184 -4.414627 7 C s Vector 241 Occ=0.000000D+00 E= 1.750197D+00 MO Center= -2.1D-01, 3.6D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.282268 4 C s 39 19.041279 2 C s 271 13.526129 10 C s 101 9.504468 4 C s 358 -8.231870 13 C s 275 -7.579854 10 C s 35 -6.049264 2 C s 93 5.024939 4 C s 53 -4.554823 2 C dxx 56 -3.699140 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771287D+00 MO Center= 9.7D-02, -3.1D-01, 1.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.387077 7 C s 271 -13.249502 10 C s 358 11.556545 13 C s 97 -10.606668 4 C s 188 -10.414310 7 C s 275 5.562325 10 C s 180 -5.488972 7 C s 198 -3.960621 7 C dxx 213 -3.939859 8 F s 203 -3.664656 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792873D+00 MO Center= -1.9D-01, 2.7D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.228924 10 C s 184 -4.521226 7 C s 242 3.198256 9 F s 126 -3.065049 5 F s 304 -3.066630 11 F s 100 2.796210 4 C pz 213 -2.713607 8 F s 267 -2.721040 10 C s 387 -2.690510 14 F s 288 -2.487543 10 C dyy Vector 244 Occ=0.000000D+00 E= 1.829381D+00 MO Center= -2.1D-01, 4.0D-01, 5.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.755180 2 C s 271 6.395572 10 C s 97 5.466319 4 C s 184 4.744820 7 C s 242 -3.377374 9 F s 445 -3.092195 16 F s 187 -2.809199 7 C pz 329 -2.580867 12 F s 10 -2.507432 1 F s 68 -2.436036 3 F s Vector 245 Occ=0.000000D+00 E= 1.958161D+00 MO Center= 1.2D-02, -1.4D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.769124 7 C s 275 -4.787330 10 C s 97 -3.710919 4 C s 39 2.832020 2 C s 101 -2.677412 4 C s 358 -2.232413 13 C s 449 1.385227 16 F s 276 1.056900 10 C px 271 0.980815 10 C s 191 0.970917 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975611D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.555384 4 C s 39 -4.197381 2 C s 184 -3.084927 7 C s 275 2.217133 10 C s 362 -2.005060 13 C s 188 1.956545 7 C s 271 1.770143 10 C s 43 -1.302798 2 C s 185 1.281477 7 C px 93 -1.153168 4 C s Vector 247 Occ=0.000000D+00 E= 1.991535D+00 MO Center= 2.7D-01, -8.0D-04, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.960511 2 C s 97 -3.238997 4 C s 188 -1.912533 7 C s 43 1.892716 2 C s 358 1.707065 13 C s 189 1.401448 7 C px 40 1.384474 2 C px 35 -1.215632 2 C s 246 1.180795 9 F s 187 1.011538 7 C pz Vector 248 Occ=0.000000D+00 E= 2.001807D+00 MO Center= 1.1D-02, 3.3D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.460572 2 C s 188 -3.175375 7 C s 184 -2.241150 7 C s 97 -1.905399 4 C s 271 1.845096 10 C s 358 -1.774617 13 C s 14 -1.620359 1 F s 100 1.513194 4 C pz 101 1.462072 4 C s 273 -1.441584 10 C py Vector 249 Occ=0.000000D+00 E= 2.009961D+00 MO Center= 2.1D-02, -7.8D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.997323 10 C s 101 3.759094 4 C s 188 -3.766241 7 C s 97 -2.215470 4 C s 43 -1.859380 2 C s 39 1.356568 2 C s 126 1.314117 5 F s 362 -1.128984 13 C s 445 1.115310 16 F s 100 -1.054441 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028432D+00 MO Center= -4.4D-01, -8.2D-02, -5.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.774032 4 C s 39 4.441248 2 C s 187 2.311796 7 C pz 188 2.003829 7 C s 275 1.543990 10 C s 272 1.502207 10 C px 274 1.438611 10 C pz 93 1.337221 4 C s 184 1.188988 7 C s 242 1.131206 9 F s Vector 251 Occ=0.000000D+00 E= 2.036848D+00 MO Center= 6.1D-01, -1.2D-01, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.284346 4 C s 39 -2.936849 2 C s 184 -2.543402 7 C s 358 -2.472037 13 C s 43 -2.451336 2 C s 188 -2.421409 7 C s 97 2.365939 4 C s 360 1.693254 13 C py 449 -1.572306 16 F s 391 1.536640 14 F s Vector 252 Occ=0.000000D+00 E= 2.044073D+00 MO Center= 7.3D-01, -1.9D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.780569 2 C s 184 -2.265295 7 C s 272 1.999078 10 C px 300 -1.944791 11 F s 275 -1.922982 10 C s 329 -1.867808 12 F s 362 1.876348 13 C s 358 1.854645 13 C s 97 1.796506 4 C s 359 -1.653971 13 C px Vector 253 Occ=0.000000D+00 E= 2.054118D+00 MO Center= 8.1D-02, 3.3D-02, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.827389 7 C s 362 -4.437597 13 C s 275 3.152894 10 C s 43 -2.790828 2 C s 39 2.438118 2 C s 184 2.390149 7 C s 358 1.885424 13 C s 333 -1.806032 12 F s 217 -1.627743 8 F s 271 1.565853 10 C s Vector 254 Occ=0.000000D+00 E= 2.063838D+00 MO Center= 6.2D-02, -2.2D-01, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.743701 10 C s 97 -4.101590 4 C s 271 2.993791 10 C s 101 -2.764637 4 C s 188 -2.541865 7 C s 39 1.720808 2 C s 43 1.642727 2 C s 358 -1.509584 13 C s 184 -1.469109 7 C s 362 -1.444236 13 C s Vector 255 Occ=0.000000D+00 E= 2.073637D+00 MO Center= -2.4D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.587549 13 C s 101 4.159221 4 C s 362 -3.698477 13 C s 274 -2.686746 10 C pz 39 2.620702 2 C s 97 -2.486678 4 C s 184 -2.273108 7 C s 271 -1.661239 10 C s 189 1.576897 7 C px 278 1.489337 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086102D+00 MO Center= 7.9D-02, 4.4D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.769286 7 C s 43 -3.958551 2 C s 184 3.404926 7 C s 14 2.434962 1 F s 271 -2.360485 10 C s 39 -2.302993 2 C s 97 2.221318 4 C s 101 2.137031 4 C s 217 -1.607880 8 F s 358 1.541404 13 C s Vector 257 Occ=0.000000D+00 E= 2.091207D+00 MO Center= 5.0D-01, -4.0D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.229338 2 C s 358 5.172013 13 C s 188 -4.841507 7 C s 101 4.127837 4 C s 184 -3.384304 7 C s 97 2.863948 4 C s 35 -1.724769 2 C s 271 -1.713440 10 C s 354 -1.520281 13 C s 43 -1.506390 2 C s Vector 258 Occ=0.000000D+00 E= 2.100427D+00 MO Center= 2.3D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.576178 10 C s 97 3.843316 4 C s 358 2.257334 13 C s 101 -2.057236 4 C s 189 -1.980061 7 C px 213 -1.911208 8 F s 362 -1.732811 13 C s 271 -1.636206 10 C s 304 -1.473024 11 F s 185 1.449718 7 C px Vector 259 Occ=0.000000D+00 E= 2.112478D+00 MO Center= -4.6D-01, -9.6D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.000554 7 C s 101 -6.703212 4 C s 271 -5.948165 10 C s 39 4.406736 2 C s 184 -4.113749 7 C s 275 -2.826035 10 C s 99 -2.390516 4 C py 98 1.990968 4 C px 102 -1.957224 4 C px 41 -1.568798 2 C py Vector 260 Occ=0.000000D+00 E= 2.116732D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.953743 4 C s 39 4.331562 2 C s 184 -3.472714 7 C s 188 -3.060148 7 C s 271 -2.877501 10 C s 101 2.534435 4 C s 130 -1.878806 5 F s 35 -1.642532 2 C s 185 1.263822 7 C px 93 -1.241751 4 C s Vector 261 Occ=0.000000D+00 E= 2.135373D+00 MO Center= -6.0D-01, 3.8D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.600491 4 C s 275 3.879155 10 C s 271 2.735649 10 C s 184 -2.542761 7 C s 188 -2.040496 7 C s 93 -1.837269 4 C s 126 -1.557750 5 F s 358 -1.557463 13 C s 100 1.499503 4 C pz 116 -1.389979 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147746D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.180136 13 C s 184 -6.709398 7 C s 275 -2.938917 10 C s 362 2.771967 13 C s 39 -2.682565 2 C s 274 -2.649788 10 C pz 185 -2.455277 7 C px 354 -2.405816 13 C s 97 -2.205256 4 C s 217 1.891463 8 F s Vector 263 Occ=0.000000D+00 E= 2.181646D+00 MO Center= -5.7D-01, 3.1D-01, -5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.915414 7 C s 271 -6.489962 10 C s 97 -3.274774 4 C s 188 3.277494 7 C s 358 3.268073 13 C s 329 1.798566 12 F s 246 -1.688157 9 F s 98 -1.551867 4 C px 361 -1.439534 13 C pz 267 1.304975 10 C s Vector 264 Occ=0.000000D+00 E= 2.201818D+00 MO Center= 4.1D-01, 5.7D-02, -4.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.767248 10 C s 39 4.969016 2 C s 97 -4.780322 4 C s 333 -3.194825 12 F s 186 -3.042381 7 C py 267 -2.630267 10 C s 275 2.467054 10 C s 273 2.426771 10 C py 362 -1.864478 13 C s 329 -1.822688 12 F s Vector 265 Occ=0.000000D+00 E= 2.221608D+00 MO Center= -6.8D-01, 4.6D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.490069 4 C s 39 -5.170961 2 C s 188 4.017277 7 C s 362 -2.919805 13 C s 43 -2.755283 2 C s 101 2.438396 4 C s 93 -2.170386 4 C s 35 1.904731 2 C s 130 -1.793907 5 F s 217 -1.779385 8 F s Vector 266 Occ=0.000000D+00 E= 2.236473D+00 MO Center= -3.1D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.921184 10 C s 184 -4.223164 7 C s 39 -3.628979 2 C s 101 2.347065 4 C s 304 -2.242698 11 F s 275 2.227683 10 C s 97 1.823672 4 C s 42 -1.607907 2 C pz 362 -1.550689 13 C s 267 -1.466233 10 C s Vector 267 Occ=0.000000D+00 E= 2.280240D+00 MO Center= 1.2D-01, -3.4D-01, 1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.153645 7 C s 358 -7.616770 13 C s 101 4.559831 4 C s 97 -3.757020 4 C s 180 -3.089621 7 C s 213 -2.391177 8 F s 43 -2.246953 2 C s 271 2.234029 10 C s 217 -2.210203 8 F s 203 -2.003540 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.293834D+00 MO Center= 6.3D-02, -2.6D-01, 1.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.858223 10 C s 184 -10.506563 7 C s 275 -4.239066 10 C s 187 -3.514524 7 C pz 188 3.137241 7 C s 267 -2.921378 10 C s 43 -2.688025 2 C s 272 -2.419016 10 C px 358 -2.373872 13 C s 180 2.296331 7 C s Vector 269 Occ=0.000000D+00 E= 2.318743D+00 MO Center= 2.4D-01, 6.6D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.459002 10 C s 275 4.743149 10 C s 184 3.981390 7 C s 358 3.256671 13 C s 242 -2.810288 9 F s 39 -2.377296 2 C s 362 -2.028844 13 C s 187 -1.971716 7 C pz 333 -1.925303 12 F s 246 -1.860327 9 F s Vector 270 Occ=0.000000D+00 E= 2.329995D+00 MO Center= -1.4D-01, 5.3D-02, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.241388 7 C s 358 5.002138 13 C s 39 -3.871688 2 C s 272 2.696521 10 C px 100 2.385084 4 C pz 304 -2.294899 11 F s 97 -2.034467 4 C s 186 1.865360 7 C py 246 -1.744450 9 F s 159 1.685741 6 F s Vector 271 Occ=0.000000D+00 E= 2.337678D+00 MO Center= 3.2D-02, 1.5D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.771911 4 C s 184 -12.036407 7 C s 188 7.542373 7 C s 275 -4.777278 10 C s 101 -4.246581 4 C s 93 -3.159068 4 C s 271 3.078262 10 C s 180 2.876262 7 C s 98 1.836367 4 C px 114 -1.811063 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.388894D+00 MO Center= 9.4D-02, -4.0D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.648654 10 C s 184 5.017222 7 C s 97 -3.436739 4 C s 101 -2.662051 4 C s 358 -2.643649 13 C s 100 -2.235774 4 C pz 267 -2.140483 10 C s 359 1.867668 13 C px 43 1.848266 2 C s 126 1.620786 5 F s Vector 273 Occ=0.000000D+00 E= 2.412995D+00 MO Center= 3.0D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.288938 7 C s 97 2.293236 4 C s 275 -1.739851 10 C s 101 -1.490683 4 C s 184 -1.371621 7 C s 329 -0.911628 12 F s 360 0.868408 13 C py 391 0.809145 14 F s 93 -0.804176 4 C s 271 0.800097 10 C s Vector 274 Occ=0.000000D+00 E= 2.426015D+00 MO Center= 1.9D-02, 1.9D-02, -1.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.991345 10 C s 358 -4.817603 13 C s 184 -3.386388 7 C s 361 2.000382 13 C pz 272 -1.907373 10 C px 186 -1.775743 7 C py 275 -1.402955 10 C s 329 -1.069583 12 F s 391 1.008897 14 F s 387 0.970801 14 F s Vector 275 Occ=0.000000D+00 E= 2.445232D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.362422 4 C s 184 3.956004 7 C s 271 2.667934 10 C s 159 -1.816663 6 F s 275 1.757396 10 C s 43 -1.596475 2 C s 213 -1.510608 8 F s 100 -1.443033 4 C pz 155 -1.377032 6 F s 101 1.301657 4 C s Vector 276 Occ=0.000000D+00 E= 2.459784D+00 MO Center= -8.3D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.397782 10 C s 188 2.396229 7 C s 97 -2.333683 4 C s 184 -2.004642 7 C s 187 -1.936955 7 C pz 39 -1.686779 2 C s 267 -1.438649 10 C s 273 -1.390369 10 C py 185 -1.359074 7 C px 101 -1.239954 4 C s Vector 277 Occ=0.000000D+00 E= 2.501289D+00 MO Center= 1.0D-01, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.178751 7 C s 39 -3.325888 2 C s 186 1.820925 7 C py 362 1.820980 13 C s 274 1.452442 10 C pz 358 -1.397633 13 C s 101 -1.267518 4 C s 272 1.236764 10 C px 271 1.151433 10 C s 189 -1.117674 7 C px Vector 278 Occ=0.000000D+00 E= 2.525609D+00 MO Center= -1.5D-02, -1.7D-01, 4.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.034082 10 C s 188 2.927651 7 C s 98 2.128833 4 C px 97 2.069664 4 C s 358 2.052273 13 C s 100 -1.998335 4 C pz 43 -1.838309 2 C s 362 -1.782823 13 C s 39 -1.685863 2 C s 304 -1.667381 11 F s Vector 279 Occ=0.000000D+00 E= 2.538874D+00 MO Center= -3.0D-01, 2.9D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.998256 7 C s 100 2.936192 4 C pz 273 -2.639040 10 C py 126 -2.387665 5 F s 42 2.342294 2 C pz 14 -2.048307 1 F s 333 1.994487 12 F s 358 -1.991583 13 C s 159 1.762927 6 F s 10 -1.641573 1 F s Vector 280 Occ=0.000000D+00 E= 2.555200D+00 MO Center= -3.9D-01, 4.0D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.434009 4 C s 184 5.840243 7 C s 358 -4.328869 13 C s 43 -4.040165 2 C s 275 4.005278 10 C s 362 -3.756802 13 C s 271 2.735980 10 C s 217 -2.543706 8 F s 97 2.098746 4 C s 159 -2.026683 6 F s Vector 281 Occ=0.000000D+00 E= 2.572306D+00 MO Center= -2.6D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.194602 10 C s 97 2.395675 4 C s 362 -2.084190 13 C s 358 1.739715 13 C s 273 1.673473 10 C py 14 -1.560233 1 F s 42 1.530864 2 C pz 246 -1.338712 9 F s 187 -1.332026 7 C pz 242 -1.234741 9 F s Vector 282 Occ=0.000000D+00 E= 2.585492D+00 MO Center= 5.6D-01, -2.0D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.329592 7 C s 97 -5.477005 4 C s 271 3.818174 10 C s 360 3.373254 13 C py 387 2.874526 14 F s 272 -2.523086 10 C px 329 -2.485972 12 F s 391 2.415435 14 F s 275 -2.378891 10 C s 362 2.316932 13 C s Vector 283 Occ=0.000000D+00 E= 2.599788D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.282296 13 C px 416 -3.454070 15 F s 39 3.203791 2 C s 275 2.540004 10 C s 420 -2.546358 15 F s 445 2.546598 16 F s 449 2.077949 16 F s 97 -1.975890 4 C s 374 1.818727 13 C dxz 362 -1.798341 13 C s Vector 284 Occ=0.000000D+00 E= 2.633673D+00 MO Center= 5.5D-01, -2.4D-01, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.122145 7 C s 271 -4.926436 10 C s 188 3.206647 7 C s 358 -3.028090 13 C s 275 -2.929422 10 C s 187 2.899131 7 C pz 360 2.766241 13 C py 272 2.456053 10 C px 97 2.353498 4 C s 217 -2.142720 8 F s Vector 285 Occ=0.000000D+00 E= 2.650243D+00 MO Center= 5.6D-01, -1.5D-01, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.085225 7 C s 358 -4.364161 13 C s 97 -3.507369 4 C s 272 -2.834797 10 C px 300 2.810600 11 F s 100 -2.708081 4 C pz 273 2.340886 10 C py 187 2.142537 7 C pz 304 1.897588 11 F s 242 1.854659 9 F s Vector 286 Occ=0.000000D+00 E= 2.652006D+00 MO Center= -1.7D-01, 5.8D-02, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.099704 10 C s 184 -6.708578 7 C s 39 4.549269 2 C s 97 -3.969183 4 C s 186 -2.527079 7 C py 267 -2.368068 10 C s 100 -1.986415 4 C pz 246 1.973820 9 F s 180 1.817711 7 C s 288 -1.815387 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.671990D+00 MO Center= 8.4D-02, -2.3D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.668665 4 C s 271 -3.589892 10 C s 275 -2.440775 10 C s 126 2.287579 5 F s 100 -2.159352 4 C pz 93 -1.940558 4 C s 184 -1.667521 7 C s 155 -1.642756 6 F s 101 1.604428 4 C s 159 -1.419186 6 F s Vector 288 Occ=0.000000D+00 E= 2.683887D+00 MO Center= -2.3D-01, 9.0D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.555665 7 C py 271 -3.218350 10 C s 213 2.854377 8 F s 184 2.509446 7 C s 39 -2.338875 2 C s 100 1.924077 4 C pz 35 1.894925 2 C s 242 -1.898849 9 F s 201 -1.854203 7 C dyy 217 1.802910 8 F s Vector 289 Occ=0.000000D+00 E= 2.699361D+00 MO Center= -4.8D-01, -1.4D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.802779 6 F s 100 2.273183 4 C pz 186 -2.092553 7 C py 93 -1.996618 4 C s 116 -1.833363 4 C dzz 272 1.708469 10 C px 98 1.559080 4 C px 99 1.542577 4 C py 97 1.474124 4 C s 101 1.398754 4 C s Vector 290 Occ=0.000000D+00 E= 2.721585D+00 MO Center= 4.2D-01, -2.9D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.345205 7 C s 97 -5.448202 4 C s 188 -3.644156 7 C s 362 2.830223 13 C s 180 -2.269890 7 C s 187 2.135922 7 C pz 358 -2.009263 13 C s 361 2.015036 13 C pz 201 -1.848712 7 C dyy 300 -1.612897 11 F s Vector 291 Occ=0.000000D+00 E= 2.736931D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.045091 10 C s 184 -4.672066 7 C s 358 -3.004446 13 C s 273 -2.487376 10 C py 126 2.271205 5 F s 187 -2.201415 7 C pz 288 -2.195617 10 C dyy 267 -2.150304 10 C s 329 1.957425 12 F s 242 -1.695823 9 F s Vector 292 Occ=0.000000D+00 E= 2.789626D+00 MO Center= -5.4D-01, 3.6D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.387109 4 C s 39 -5.428265 2 C s 101 -4.716064 4 C s 184 -4.673553 7 C s 185 2.581260 7 C px 466 2.313805 17 H s 99 2.215895 4 C py 43 2.166953 2 C s 41 1.805308 2 C py 271 1.698942 10 C s Vector 293 Occ=0.000000D+00 E= 2.814693D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.133663 10 C s 101 5.689589 4 C s 358 -5.669812 13 C s 275 -5.078579 10 C s 39 5.026678 2 C s 466 -2.787347 17 H s 267 -2.705414 10 C s 97 -2.459250 4 C s 272 -2.424331 10 C px 362 2.362722 13 C s Vector 294 Occ=0.000000D+00 E= 2.826617D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.804478 10 C s 39 3.564660 2 C s 101 3.535631 4 C s 466 -2.576536 17 H s 43 -2.037202 2 C s 57 1.939685 2 C dyz 97 -1.682802 4 C s 187 -1.628545 7 C pz 99 -1.607111 4 C py 242 -1.607704 9 F s Vector 295 Occ=0.000000D+00 E= 2.914815D+00 MO Center= -1.8D-01, -7.6D-02, 9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.787984 10 C s 271 -5.250249 10 C s 358 4.082063 13 C s 362 -2.928317 13 C s 97 2.889552 4 C s 466 -2.682037 17 H s 185 2.481446 7 C px 354 -2.347641 13 C s 101 -2.313801 4 C s 184 2.162291 7 C s Vector 296 Occ=0.000000D+00 E= 2.939406D+00 MO Center= 3.1D-01, 1.1D-01, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.916260 9 F s 286 2.616800 10 C dxy 185 -2.121881 7 C px 186 -2.130798 7 C py 43 2.049837 2 C s 275 -1.835589 10 C s 203 -1.788856 7 C dzz 466 -1.790343 17 H s 187 1.591763 7 C pz 373 -1.552067 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981936D+00 MO Center= -1.4D+00, 4.8D-01, -7.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.299988 4 C s 275 -3.658583 10 C s 101 3.102461 4 C s 466 -2.672113 17 H s 40 -2.534898 2 C px 43 -2.529202 2 C s 362 2.014845 13 C s 39 -1.842691 2 C s 358 -1.593822 13 C s 116 -1.526160 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000207D+00 MO Center= -6.6D-01, -3.9D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.235798 4 C s 39 3.892018 2 C s 184 3.470436 7 C s 99 -2.717536 4 C py 112 2.561764 4 C dxy 199 2.014467 7 C dxy 213 1.998109 8 F s 186 1.848892 7 C py 273 1.639282 10 C py 333 -1.637676 12 F s Vector 299 Occ=0.000000D+00 E= 3.047525D+00 MO Center= -7.0D-03, -2.4D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.010938 7 C s 271 -3.139639 10 C s 113 2.291656 4 C dxz 187 2.244089 7 C pz 186 2.184255 7 C py 272 2.066182 10 C px 200 2.006446 7 C dxz 100 -1.850722 4 C pz 180 -1.748617 7 C s 466 -1.622909 17 H s Vector 300 Occ=0.000000D+00 E= 3.118014D+00 MO Center= -1.0D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.834743 7 C s 43 2.764950 2 C s 184 2.320247 7 C s 97 -2.168172 4 C s 274 1.921395 10 C pz 213 1.834803 8 F s 99 1.368509 4 C py 201 -1.364779 7 C dyy 358 -1.371079 13 C s 98 -1.344154 4 C px Vector 301 Occ=0.000000D+00 E= 3.136097D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.689216 2 C s 184 2.194146 7 C s 287 -1.866556 10 C dxz 373 1.752259 13 C dxy 271 -1.679601 10 C s 272 1.654172 10 C px 300 -1.561906 11 F s 376 1.530639 13 C dyz 188 -1.464805 7 C s 374 -1.301370 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.153242D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.943242 7 C s 271 1.961515 10 C s 362 -1.811694 13 C s 329 1.780844 12 F s 273 -1.748793 10 C py 184 -1.669686 7 C s 288 -1.599518 10 C dyy 376 1.539894 13 C dyz 289 1.520074 10 C dyz 275 -1.454686 10 C s Vector 303 Occ=0.000000D+00 E= 3.245786D+00 MO Center= -4.3D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.909533 10 C s 188 2.674647 7 C s 416 2.057147 15 F s 329 1.922565 12 F s 126 -1.886957 5 F s 155 -1.764182 6 F s 185 -1.755195 7 C px 358 -1.757041 13 C s 362 -1.720859 13 C s 445 1.725298 16 F s Vector 304 Occ=0.000000D+00 E= 3.306404D+00 MO Center= -4.9D-01, 7.2D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.971756 7 C s 39 2.277498 2 C s 242 -1.876475 9 F s 101 -1.641844 4 C s 275 -1.424296 10 C s 466 1.418302 17 H s 99 -1.205619 4 C py 246 -1.146425 9 F s 53 -1.075789 2 C dxx 186 1.043947 7 C py Vector 305 Occ=0.000000D+00 E= 3.328630D+00 MO Center= -2.9D-02, -5.9D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.380196 7 C s 300 1.064304 11 F s 155 1.040961 6 F s 272 -1.016244 10 C px 100 1.006961 4 C pz 35 -0.966805 2 C s 39 0.860672 2 C s 101 -0.860725 4 C s 466 0.848020 17 H s 159 0.754402 6 F s Vector 306 Occ=0.000000D+00 E= 3.349155D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.691937 2 C dyz 38 1.426032 2 C pz 68 1.423729 3 F s 55 1.247185 2 C dxz 100 1.239201 4 C pz 42 1.204011 2 C pz 54 -1.061201 2 C dxy 126 -0.872927 5 F s 155 0.813384 6 F s 10 -0.788726 1 F s Vector 307 Occ=0.000000D+00 E= 3.366196D+00 MO Center= -2.3D-01, 1.4D-01, -9.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.585133 7 C s 101 -2.254606 4 C s 39 2.035528 2 C s 57 -1.673415 2 C dyz 10 1.440328 1 F s 100 -1.387890 4 C pz 300 -1.391977 11 F s 98 1.270413 4 C px 387 -1.264057 14 F s 185 1.251969 7 C px Vector 308 Occ=0.000000D+00 E= 3.383200D+00 MO Center= 2.3D-01, 1.4D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.927341 4 C s 275 -2.355902 10 C s 188 -2.075522 7 C s 272 -2.060986 10 C px 39 -1.944052 2 C s 300 1.882642 11 F s 466 -1.545830 17 H s 271 1.516354 10 C s 445 1.220043 16 F s 41 1.158118 2 C py Vector 309 Occ=0.000000D+00 E= 3.398458D+00 MO Center= 2.7D-02, -5.4D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.002579 15 F s 275 1.707901 10 C s 39 -1.617961 2 C s 360 -1.551875 13 C py 188 -1.539042 7 C s 374 -1.479682 13 C dxz 271 -1.368446 10 C s 186 1.233465 7 C py 100 -1.110348 4 C pz 361 -1.113203 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431000D+00 MO Center= 1.1D-01, -6.1D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.151988 4 C s 358 2.559639 13 C s 184 -1.985535 7 C s 466 -1.872357 17 H s 242 -1.624293 9 F s 39 -1.579643 2 C s 387 -1.555178 14 F s 360 -1.464464 13 C py 187 -1.436677 7 C pz 300 -1.338746 11 F s Vector 311 Occ=0.000000D+00 E= 3.456106D+00 MO Center= -3.6D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.477872 4 C s 126 -1.767378 5 F s 39 -1.551097 2 C s 300 -1.535740 11 F s 329 -1.436645 12 F s 213 -1.407004 8 F s 374 1.399205 13 C dxz 274 -1.364611 10 C pz 35 1.335441 2 C s 416 -1.322900 15 F s Vector 312 Occ=0.000000D+00 E= 3.460129D+00 MO Center= -1.3D+00, 6.8D-01, -6.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.866067 7 C s 466 -2.267350 17 H s 98 1.854926 4 C px 43 -1.788267 2 C s 97 1.747620 4 C s 41 -1.725768 2 C py 40 -1.505482 2 C px 14 1.279060 1 F s 56 1.177922 2 C dyy 55 1.100805 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465325D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.856767 13 C s 55 1.900690 2 C dxz 155 -1.816169 6 F s 242 -1.611655 9 F s 100 -1.532370 4 C pz 445 -1.469916 16 F s 466 -1.466668 17 H s 202 -1.389109 7 C dyz 42 1.275454 2 C pz 10 -1.209471 1 F s Vector 314 Occ=0.000000D+00 E= 3.483448D+00 MO Center= -1.3D-01, 8.8D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.249070 10 C s 373 2.330142 13 C dxy 101 -2.135746 4 C s 155 1.980939 6 F s 445 1.846352 16 F s 115 -1.560392 4 C dyz 358 -1.509925 13 C s 359 1.501993 13 C px 41 -1.483722 2 C py 362 -1.471000 13 C s Vector 315 Occ=0.000000D+00 E= 3.517565D+00 MO Center= 1.7D-01, -4.6D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.168862 7 C s 101 -4.382394 4 C s 376 -2.468716 13 C dyz 273 -1.781457 10 C py 300 -1.706329 11 F s 358 1.704198 13 C s 272 1.653357 10 C px 374 1.579501 13 C dxz 387 -1.478463 14 F s 391 -1.390818 14 F s Vector 316 Occ=0.000000D+00 E= 3.528460D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.184856 10 C s 374 -2.351546 13 C dxz 362 -2.302134 13 C s 376 -2.037249 13 C dyz 271 1.610950 10 C s 361 -1.592797 13 C pz 267 -1.392651 10 C s 290 -1.368308 10 C dzz 373 1.360198 13 C dxy 97 -1.303673 4 C s Vector 317 Occ=0.000000D+00 E= 3.558628D+00 MO Center= 5.4D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.308397 7 C s 358 4.446678 13 C s 361 -4.414540 13 C pz 275 -4.355359 10 C s 274 -3.525341 10 C pz 271 -2.446203 10 C s 377 1.903025 13 C dzz 272 1.878218 10 C px 287 1.684428 10 C dxz 101 -1.620588 4 C s Vector 318 Occ=0.000000D+00 E= 3.572727D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.606227 4 C s 188 -5.279196 7 C s 99 3.536758 4 C py 54 3.039897 2 C dxy 39 -2.528719 2 C s 41 2.538039 2 C py 275 1.898830 10 C s 43 -1.687664 2 C s 187 -1.433880 7 C pz 114 1.374556 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619344D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.442494 10 C s 185 3.165057 7 C px 187 2.867817 7 C pz 98 2.683169 4 C px 272 2.209126 10 C px 100 1.901386 4 C pz 111 1.801257 4 C dxx 200 1.712522 7 C dxz 97 1.659275 4 C s 274 1.633720 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630207D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.614467 7 C s 39 2.591923 2 C s 185 1.938750 7 C px 43 -1.893012 2 C s 272 1.762176 10 C px 273 -1.634981 10 C py 200 -1.557310 7 C dxz 329 1.513599 12 F s 98 1.474287 4 C px 112 -1.422783 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655519D+00 MO Center= -4.3D-02, -4.5D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.258686 4 C s 43 -3.585905 2 C s 184 -3.296042 7 C s 98 2.685427 4 C px 274 -2.544223 10 C pz 188 -2.528670 7 C s 112 2.463329 4 C dxy 287 2.231273 10 C dxz 186 -2.112692 7 C py 187 -1.978084 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670509D+00 MO Center= -5.8D-01, 3.8D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.123881 4 C s 39 3.817422 2 C s 184 -3.728463 7 C s 40 2.980112 2 C px 43 -2.596796 2 C s 68 -2.316045 3 F s 329 2.141265 12 F s 466 1.999812 17 H s 99 -1.881697 4 C py 36 1.867150 2 C px Vector 323 Occ=0.000000D+00 E= 3.681297D+00 MO Center= -2.3D-01, 7.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.447611 7 C s 101 -2.842860 4 C s 274 2.280817 10 C pz 187 2.178366 7 C pz 287 -2.055460 10 C dxz 126 -2.015329 5 F s 115 -1.981433 4 C dyz 466 1.790806 17 H s 98 -1.664403 4 C px 97 -1.537155 4 C s Vector 324 Occ=0.000000D+00 E= 3.696289D+00 MO Center= 3.1D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.595042 10 C dyz 271 -2.412778 10 C s 97 2.397171 4 C s 185 1.940817 7 C px 115 -1.820046 4 C dyz 287 -1.616540 10 C dxz 113 1.560307 4 C dxz 98 1.529596 4 C px 199 1.386109 7 C dxy 112 1.373171 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703103D+00 MO Center= -2.1D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.012323 4 C s 275 -5.591538 10 C s 112 2.507894 4 C dxy 43 -2.297316 2 C s 186 -2.201198 7 C py 362 2.043311 13 C s 286 -1.763703 10 C dxy 289 -1.756231 10 C dyz 115 1.608925 4 C dyz 246 1.464651 9 F s Vector 326 Occ=0.000000D+00 E= 3.718965D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.141596 7 C s 113 -3.560668 4 C dxz 184 2.703512 7 C s 202 2.148563 7 C dyz 200 -2.050788 7 C dxz 275 -1.822924 10 C s 289 1.614832 10 C dyz 187 1.448325 7 C pz 199 1.412531 7 C dxy 39 -1.251819 2 C s Vector 327 Occ=0.000000D+00 E= 3.794080D+00 MO Center= 1.8D-01, -1.7D-01, -3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.917236 7 C s 275 -5.539352 10 C s 199 -2.791063 7 C dxy 198 -2.680043 7 C dxx 112 -2.328903 4 C dxy 289 2.229235 10 C dyz 290 2.163882 10 C dzz 300 -2.051816 11 F s 329 1.824544 12 F s 200 -1.811981 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822116D+00 MO Center= -5.8D-02, -1.0D-01, -5.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.792669 8 F s 242 -3.767022 9 F s 186 2.773035 7 C py 200 -2.649529 7 C dxz 466 2.222700 17 H s 115 2.195213 4 C dyz 182 2.086022 7 C py 201 -2.025799 7 C dyy 155 -2.009787 6 F s 100 -1.935174 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883113D+00 MO Center= -1.2D-01, -8.9D-03, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.714984 2 C s 466 2.347975 17 H s 40 2.208955 2 C px 185 -2.051746 7 C px 242 1.976571 9 F s 358 -1.891342 13 C s 213 -1.795977 8 F s 274 1.743258 10 C pz 99 -1.733186 4 C py 126 1.738038 5 F s Vector 330 Occ=0.000000D+00 E= 3.949595D+00 MO Center= -6.5D-01, 3.1D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.277773 13 C s 275 -3.166972 10 C s 43 3.000869 2 C s 188 -3.002416 7 C s 466 2.552851 17 H s 155 2.538614 6 F s 416 2.485712 15 F s 126 -2.272718 5 F s 445 -2.275231 16 F s 359 -2.120176 13 C px Vector 331 Occ=0.000000D+00 E= 4.001180D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.245489 3 F s 10 -4.262576 1 F s 275 -3.501392 10 C s 14 2.506209 1 F s 72 -2.414356 3 F s 362 2.375313 13 C s 329 -1.930721 12 F s 155 -1.881825 6 F s 271 1.853882 10 C s 38 1.779950 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036833D+00 MO Center= 2.0D-01, -6.3D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.555171 14 F s 445 -5.417093 16 F s 101 -4.680460 4 C s 275 -3.207799 10 C s 188 2.847230 7 C s 43 2.741103 2 C s 360 2.338459 13 C py 356 2.314717 13 C py 389 2.296237 14 F py 126 -2.056695 5 F s Vector 333 Occ=0.000000D+00 E= 4.048077D+00 MO Center= -1.3D+00, 6.8D-01, -3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.821809 15 F s 10 3.252375 1 F s 271 -3.127849 10 C s 42 -3.022913 2 C pz 387 -2.099642 14 F s 188 -2.038872 7 C s 101 1.908477 4 C s 68 -1.708692 3 F s 445 -1.629783 16 F s 72 -1.496558 3 F s Vector 334 Occ=0.000000D+00 E= 4.052254D+00 MO Center= -2.5D-02, 3.4D-01, 9.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.906246 15 F s 445 -3.391578 16 F s 68 2.709131 3 F s 184 -2.715840 7 C s 358 -2.196367 13 C s 300 2.169445 11 F s 42 1.839723 2 C pz 387 -1.784190 14 F s 433 -1.543487 15 F dyy 355 -1.513104 13 C px Vector 335 Occ=0.000000D+00 E= 4.101576D+00 MO Center= -5.5D-01, -1.7D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.042911 10 C s 155 4.736807 6 F s 126 -4.116070 5 F s 329 -3.929966 12 F s 362 3.255506 13 C s 97 -3.222463 4 C s 213 3.215834 8 F s 188 3.080808 7 C s 300 2.221050 11 F s 130 1.862107 5 F s Vector 336 Occ=0.000000D+00 E= 4.118627D+00 MO Center= 3.4D-02, 2.8D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.523520 4 C s 242 -5.090369 9 F s 43 -4.068881 2 C s 188 -3.666766 7 C s 416 3.491188 15 F s 68 -3.023076 3 F s 97 -2.992660 4 C s 300 -2.896848 11 F s 329 2.839219 12 F s 10 -2.820505 1 F s Vector 337 Occ=0.000000D+00 E= 4.127611D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.704141 2 C s 184 3.339109 7 C s 155 -2.264652 6 F s 101 1.721344 4 C s 199 -1.705503 7 C dxy 53 -1.571942 2 C dxx 35 -1.524128 2 C s 97 -1.518878 4 C s 112 -1.389691 4 C dxy 40 1.292292 2 C px Vector 338 Occ=0.000000D+00 E= 4.140469D+00 MO Center= 4.7D-01, -6.6D-02, 6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.126789 7 C s 275 -5.115881 10 C s 300 -3.990171 11 F s 416 3.770148 15 F s 358 -3.604609 13 C s 39 -3.336918 2 C s 445 3.169726 16 F s 101 -3.133032 4 C s 213 3.117211 8 F s 10 3.051708 1 F s Vector 339 Occ=0.000000D+00 E= 4.188007D+00 MO Center= 2.1D-01, -1.8D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.988488 11 F s 155 -5.100179 6 F s 101 -4.101458 4 C s 387 3.535192 14 F s 68 -3.114904 3 F s 275 3.041399 10 C s 126 2.973632 5 F s 329 -2.518629 12 F s 100 -2.408109 4 C pz 272 -2.294376 10 C px Vector 340 Occ=0.000000D+00 E= 4.227342D+00 MO Center= 1.9D-01, -2.0D-01, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.053993 9 F s 213 -4.580612 8 F s 358 -4.364314 13 C s 97 -4.030810 4 C s 43 -3.693903 2 C s 445 3.490790 16 F s 10 -3.017142 1 F s 101 2.852998 4 C s 387 2.608129 14 F s 39 2.394760 2 C s Vector 341 Occ=0.000000D+00 E= 4.254626D+00 MO Center= 3.3D-01, 1.9D-01, -2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.365062 10 C s 68 -4.057934 3 F s 101 -3.852260 4 C s 329 -3.868159 12 F s 300 -3.774653 11 F s 155 -3.719812 6 F s 10 -3.488731 1 F s 39 2.775102 2 C s 97 2.673137 4 C s 213 -2.176300 8 F s Vector 342 Occ=0.000000D+00 E= 4.276046D+00 MO Center= 3.1D-01, -1.9D-01, 6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.067098 7 C s 97 -3.662296 4 C s 445 3.226282 16 F s 387 2.692370 14 F s 275 -2.616939 10 C s 213 -2.593964 8 F s 362 2.485906 13 C s 10 1.874780 1 F s 358 -1.817940 13 C s 130 1.741008 5 F s Vector 343 Occ=0.000000D+00 E= 4.285414D+00 MO Center= -3.5D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.211932 4 C s 97 3.221985 4 C s 329 3.033502 12 F s 184 -2.684413 7 C s 126 -2.397554 5 F s 271 -2.117668 10 C s 43 -2.047584 2 C s 188 -1.710794 7 C s 39 -1.441953 2 C s 10 -1.434150 1 F s Vector 344 Occ=0.000000D+00 E= 4.313600D+00 MO Center= -1.1D-01, -5.2D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.523379 4 C s 126 6.215118 5 F s 184 -5.927464 7 C s 43 -5.107537 2 C s 213 4.400680 8 F s 271 4.180868 10 C s 97 -3.904854 4 C s 329 -3.765120 12 F s 155 3.316227 6 F s 188 -3.148736 7 C s Vector 345 Occ=0.000000D+00 E= 4.322573D+00 MO Center= -1.6D-01, 7.4D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.105344 10 C s 329 4.267670 12 F s 362 -4.236946 13 C s 242 4.006951 9 F s 271 -3.198693 10 C s 300 2.621548 11 F s 184 -2.582153 7 C s 126 -2.388126 5 F s 445 2.040564 16 F s 97 1.948865 4 C s Vector 346 Occ=0.000000D+00 E= 4.329253D+00 MO Center= -3.9D-02, -1.9D-01, 8.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.155768 7 C s 184 -7.780767 7 C s 275 -6.067662 10 C s 101 -5.190668 4 C s 242 4.962722 9 F s 213 3.562728 8 F s 10 -3.286891 1 F s 445 -3.146328 16 F s 155 2.281354 6 F s 191 1.889430 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356316D+00 MO Center= 1.7D-01, -1.1D-01, -3.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.860613 4 C s 275 -12.909887 10 C s 362 8.720559 13 C s 43 -8.448934 2 C s 188 -3.526336 7 C s 103 3.144773 4 C py 300 -3.026940 11 F s 126 2.891382 5 F s 304 2.733669 11 F s 155 2.597943 6 F s Vector 348 Occ=0.000000D+00 E= 4.368596D+00 MO Center= 4.1D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.675569 7 C s 275 -12.058212 10 C s 101 -11.831371 4 C s 213 5.038558 8 F s 217 -3.277358 8 F s 242 3.091862 9 F s 191 2.881476 7 C pz 271 -2.806123 10 C s 102 -2.658383 4 C px 246 -2.487772 9 F s Vector 349 Occ=0.000000D+00 E= 4.380648D+00 MO Center= 3.5D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.671555 7 C s 275 -4.094306 10 C s 271 3.696718 10 C s 300 -3.570651 11 F s 213 -2.929194 8 F s 242 2.893225 9 F s 97 -2.702903 4 C s 449 2.555058 16 F s 445 -2.522135 16 F s 101 2.200684 4 C s Vector 350 Occ=0.000000D+00 E= 4.406628D+00 MO Center= -6.3D-02, -1.2D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.209027 10 C s 362 -4.267583 13 C s 242 -3.714435 9 F s 271 3.136493 10 C s 358 -2.964798 13 C s 188 2.674826 7 C s 43 -2.617664 2 C s 184 2.380537 7 C s 126 -2.323534 5 F s 217 -2.193759 8 F s Vector 351 Occ=0.000000D+00 E= 4.418143D+00 MO Center= -6.2D-01, 2.8D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.210804 4 C s 43 -6.365987 2 C s 275 -5.901485 10 C s 97 3.554609 4 C s 188 3.029576 7 C s 329 -2.678345 12 F s 126 2.576993 5 F s 130 -2.554899 5 F s 39 -2.370070 2 C s 213 -2.109959 8 F s Vector 352 Occ=0.000000D+00 E= 4.429541D+00 MO Center= 5.5D-02, 3.2D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.276340 10 C s 362 -6.120453 13 C s 329 5.649152 12 F s 101 4.301678 4 C s 126 4.296924 5 F s 333 -4.137043 12 F s 43 -4.047106 2 C s 130 -3.373762 5 F s 184 -3.380460 7 C s 213 2.350995 8 F s Vector 353 Occ=0.000000D+00 E= 4.477666D+00 MO Center= -2.7D-01, 1.2D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.302833 2 C s 101 -2.459504 4 C s 271 -1.958758 10 C s 213 1.912244 8 F s 97 1.833676 4 C s 362 -1.734748 13 C s 39 1.700839 2 C s 184 -1.673755 7 C s 181 -1.664384 7 C px 358 -1.623864 13 C s Vector 354 Occ=0.000000D+00 E= 4.860765D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.778750 4 C s 43 -5.645417 2 C s 188 -2.587484 7 C s 184 1.511512 7 C s 36 -1.415185 2 C px 275 -1.402191 10 C s 103 1.367547 4 C py 467 1.348212 17 H s 469 -1.203313 17 H px 97 -1.026309 4 C s Vector 355 Occ=0.000000D+00 E= 6.303455D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.087166 7 C s 101 -2.270863 4 C s 278 1.997242 10 C pz 362 -1.827903 13 C s 43 1.334155 2 C s 275 -1.290703 10 C s 190 0.946422 7 C py 384 0.871851 14 F px 271 0.845532 10 C s 380 -0.702300 14 F px Vector 356 Occ=0.000000D+00 E= 6.311564D+00 MO Center= 2.9D-01, -5.0D-01, 3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.841461 7 C s 275 -1.660709 10 C s 43 -1.347629 2 C s 103 0.870581 4 C py 189 -0.830315 7 C px 213 0.756889 8 F s 362 0.658434 13 C s 414 0.636085 15 F py 187 -0.632231 7 C pz 273 -0.617622 10 C py Vector 357 Occ=0.000000D+00 E= 6.323045D+00 MO Center= -4.8D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.005027 7 C s 43 2.806097 2 C s 39 2.035225 2 C s 97 -1.562000 4 C s 101 -1.087292 4 C s 14 -0.874864 1 F s 67 0.838490 3 F pz 275 0.836651 10 C s 362 0.839358 13 C s 103 -0.770941 4 C py Vector 358 Occ=0.000000D+00 E= 6.332534D+00 MO Center= -3.3D-01, 2.4D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.815860 2 C s 184 -1.016803 7 C s 72 -0.768978 3 F s 43 0.749692 2 C s 443 -0.724164 16 F py 41 0.644937 2 C py 188 -0.607814 7 C s 439 0.578913 16 F py 35 -0.564452 2 C s 414 0.543346 15 F py Vector 359 Occ=0.000000D+00 E= 6.334558D+00 MO Center= 5.8D-01, -3.4D-02, 1.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.230561 10 C s 362 -2.382657 13 C s 43 -1.589403 2 C s 97 -1.591806 4 C s 360 -1.166891 13 C py 391 -1.010547 14 F s 189 -0.996527 7 C px 449 0.892739 16 F s 414 -0.866983 15 F py 277 -0.783999 10 C py Vector 360 Occ=0.000000D+00 E= 6.343255D+00 MO Center= 5.6D-02, 1.3D-01, 4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.281784 7 C s 275 -2.298662 10 C s 39 -2.214837 2 C s 43 -1.945072 2 C s 102 -1.168317 4 C px 278 1.142250 10 C pz 101 -1.097897 4 C s 184 1.061951 7 C s 276 0.762913 10 C px 35 0.637147 2 C s Vector 361 Occ=0.000000D+00 E= 6.354442D+00 MO Center= 4.0D-01, 1.2D-01, 9.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.640459 10 C s 362 -3.069773 13 C s 188 -2.805626 7 C s 358 -2.465524 13 C s 101 2.064493 4 C s 184 1.453539 7 C s 43 -1.441012 2 C s 39 -0.945659 2 C s 365 0.914563 13 C pz 449 0.873510 16 F s Vector 362 Occ=0.000000D+00 E= 6.365884D+00 MO Center= -5.7D-01, 4.2D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.249024 10 C s 101 -3.781183 4 C s 189 -3.016385 7 C px 278 -1.837367 10 C pz 191 -1.803906 7 C pz 102 -1.512869 4 C px 188 -1.245297 7 C s 358 1.238737 13 C s 97 1.216279 4 C s 39 -1.178511 2 C s Vector 363 Occ=0.000000D+00 E= 6.380620D+00 MO Center= 1.5D-01, 1.1D-01, 7.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.498530 4 C s 188 -3.742760 7 C s 102 1.603501 4 C px 189 1.264376 7 C px 358 1.148795 13 C s 43 -1.017575 2 C s 184 0.969995 7 C s 39 0.769433 2 C s 97 -0.749254 4 C s 159 -0.728848 6 F s Vector 364 Occ=0.000000D+00 E= 6.397594D+00 MO Center= -1.7D-01, 2.3D-01, 6.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.193237 10 C s 101 -2.396608 4 C s 188 -1.608082 7 C s 449 -1.140200 16 F s 359 -1.020156 13 C px 191 -0.975365 7 C pz 358 0.919797 13 C s 271 -0.911843 10 C s 189 -0.834173 7 C px 362 -0.817751 13 C s Vector 365 Occ=0.000000D+00 E= 6.399539D+00 MO Center= 4.3D-01, -5.8D-02, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.372337 4 C s 188 -2.543083 7 C s 97 -1.999311 4 C s 362 -1.870803 13 C s 39 1.798103 2 C s 358 -1.222030 13 C s 275 1.023537 10 C s 391 0.973365 14 F s 272 -0.894712 10 C px 184 0.847458 7 C s Vector 366 Occ=0.000000D+00 E= 6.404640D+00 MO Center= 2.7D-01, 6.2D-02, 8.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.276814 7 C s 101 3.207634 4 C s 275 2.407467 10 C s 271 -1.556688 10 C s 362 -1.507530 13 C s 43 -1.146042 2 C s 360 -1.051369 13 C py 189 0.927153 7 C px 391 -0.782985 14 F s 102 0.767923 4 C px Vector 367 Occ=0.000000D+00 E= 6.411119D+00 MO Center= -2.1D-01, -7.5D-02, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.320556 13 C s 101 2.227812 4 C s 275 1.985289 10 C s 188 -1.868551 7 C s 271 -1.806490 10 C s 43 -1.137159 2 C s 354 -0.915821 13 C s 420 -0.824122 15 F s 391 -0.751247 14 F s 39 0.694427 2 C s Vector 368 Occ=0.000000D+00 E= 6.415719D+00 MO Center= 2.2D-01, -4.7D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.428195 10 C s 101 1.868073 4 C s 188 -1.619721 7 C s 184 -1.015580 7 C s 217 -0.968412 8 F s 43 -0.959221 2 C s 362 -0.906353 13 C s 210 0.859745 8 F px 186 -0.847225 7 C py 187 -0.845905 7 C pz Vector 369 Occ=0.000000D+00 E= 6.423095D+00 MO Center= -3.6D-01, -2.6D-01, -7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.002991 4 C s 188 -2.717282 7 C s 102 1.531516 4 C px 43 -1.034884 2 C s 362 -0.982998 13 C s 189 0.898767 7 C px 271 -0.882333 10 C s 130 -0.833904 5 F s 152 -0.828182 6 F px 275 0.792763 10 C s Vector 370 Occ=0.000000D+00 E= 6.435726D+00 MO Center= 3.0D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.096769 7 C s 362 -1.973593 13 C s 101 1.587450 4 C s 43 -1.488031 2 C s 184 -1.385021 7 C s 333 -1.356219 12 F s 273 1.210205 10 C py 100 1.155499 4 C pz 130 -1.153532 5 F s 275 1.114358 10 C s Vector 371 Occ=0.000000D+00 E= 6.446364D+00 MO Center= 2.3D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.459624 7 C s 275 -3.467530 10 C s 97 1.715737 4 C s 101 -1.674526 4 C s 271 1.679925 10 C s 362 1.194295 13 C s 187 -1.188205 7 C pz 358 -1.104333 13 C s 217 -1.078551 8 F s 186 -1.025618 7 C py Vector 372 Occ=0.000000D+00 E= 6.457005D+00 MO Center= 5.7D-01, -3.5D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.967238 13 C s 362 1.582318 13 C s 354 -1.225281 13 C s 333 -1.197959 12 F s 272 1.165599 10 C px 246 -1.157927 9 F s 275 1.151200 10 C s 449 -1.133854 16 F s 242 -1.043973 9 F s 43 -0.988502 2 C s Vector 373 Occ=0.000000D+00 E= 6.463731D+00 MO Center= 1.7D-02, 2.8D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.162182 4 C s 43 -3.043540 2 C s 39 2.209681 2 C s 362 2.011202 13 C s 275 -1.916110 10 C s 103 1.550006 4 C py 97 -1.538458 4 C s 271 1.260770 10 C s 99 -1.144859 4 C py 278 -1.010917 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505227D+00 MO Center= -6.3D-01, 1.7D-01, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.540655 4 C s 188 -4.054817 7 C s 275 3.626410 10 C s 184 2.360655 7 C s 362 -1.827805 13 C s 43 -1.427238 2 C s 445 1.308867 16 F s 272 1.124674 10 C px 155 -1.072409 6 F s 102 1.054113 4 C px Vector 375 Occ=0.000000D+00 E= 6.516618D+00 MO Center= -8.2D-01, -3.2D-01, 1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.298792 7 C s 101 -4.701743 4 C s 275 -3.259359 10 C s 97 3.003903 4 C s 184 -2.935907 7 C s 271 2.305335 10 C s 39 -2.250059 2 C s 191 1.122848 7 C pz 358 -1.123394 13 C s 189 -1.059264 7 C px Vector 376 Occ=0.000000D+00 E= 6.529526D+00 MO Center= 7.4D-01, 1.1D-01, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.205510 7 C s 275 -2.080724 10 C s 97 1.591662 4 C s 101 1.410986 4 C s 159 -1.283220 6 F s 186 -1.233569 7 C py 185 -1.142886 7 C px 217 -1.132712 8 F s 43 -1.043236 2 C s 271 1.013471 10 C s Vector 377 Occ=0.000000D+00 E= 6.543542D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.442246 4 C s 43 -3.236319 2 C s 188 3.218098 7 C s 362 -3.201252 13 C s 97 3.030916 4 C s 275 2.303769 10 C s 217 -2.087777 8 F s 130 -1.836928 5 F s 39 1.496868 2 C s 126 -1.475575 5 F s Vector 378 Occ=0.000000D+00 E= 6.559630D+00 MO Center= 6.9D-01, -1.4D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.840257 10 C s 362 -5.461059 13 C s 184 3.218858 7 C s 188 2.765259 7 C s 246 -1.852008 9 F s 278 1.824234 10 C pz 271 1.794657 10 C s 333 -1.708905 12 F s 242 -1.583215 9 F s 187 -1.498779 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575631D+00 MO Center= -5.0D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.534899 7 C s 184 -3.485364 7 C s 97 3.457269 4 C s 101 3.025975 4 C s 271 -2.846812 10 C s 275 -2.432160 10 C s 189 1.851519 7 C px 39 1.812390 2 C s 304 1.559497 11 F s 43 1.400852 2 C s Vector 380 Occ=0.000000D+00 E= 6.582747D+00 MO Center= 1.2D+00, -2.8D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.897749 10 C s 188 -7.386265 7 C s 271 4.994225 10 C s 184 -4.175343 7 C s 101 3.440083 4 C s 362 -2.982367 13 C s 333 -1.598287 12 F s 304 -1.588145 11 F s 267 -1.400807 10 C s 191 -1.132734 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618729D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.275448 4 C s 43 -5.341149 2 C s 39 -4.864391 2 C s 97 3.970699 4 C s 103 1.390510 4 C py 358 1.221036 13 C s 14 1.190622 1 F s 35 1.109076 2 C s 186 1.083737 7 C py 246 -1.047458 9 F s Vector 382 Occ=0.000000D+00 E= 6.741563D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.250847 7 C s 275 -1.940219 10 C s 271 -1.558422 10 C s 184 1.495064 7 C s 101 1.471002 4 C s 43 -1.231830 2 C s 97 1.237536 4 C s 9 1.002360 1 F pz 39 -0.944110 2 C s 5 -0.744299 1 F pz Vector 383 Occ=0.000000D+00 E= 6.783000D+00 MO Center= 6.1D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.556866 4 C s 385 -1.119405 14 F py 97 1.062681 4 C s 188 -0.983778 7 C s 360 0.844385 13 C py 381 0.826471 14 F py 356 -0.675937 13 C py 273 -0.656545 10 C py 442 0.640884 16 F px 391 0.637665 14 F s Vector 384 Occ=0.000000D+00 E= 6.819399D+00 MO Center= 2.8D-01, -4.0D-01, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.875368 4 C pz 273 -0.771977 10 C py 211 -0.679393 8 F py 329 0.679058 12 F s 297 -0.650194 11 F px 290 0.641582 10 C dzz 185 -0.625432 7 C px 155 0.589651 6 F s 104 0.566057 4 C pz 126 -0.566036 5 F s Vector 385 Occ=0.000000D+00 E= 6.829582D+00 MO Center= 4.8D-01, -5.4D-02, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.973973 7 C s 188 1.957351 7 C s 358 -1.391358 13 C s 362 -1.187784 13 C s 442 -0.978534 16 F px 101 -0.946467 4 C s 180 -0.936330 7 C s 271 0.898078 10 C s 186 -0.879478 7 C py 355 -0.860972 13 C px Vector 386 Occ=0.000000D+00 E= 6.876567D+00 MO Center= -4.9D-02, -5.9D-02, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.820744 7 C s 101 -2.890034 4 C s 275 -2.344415 10 C s 43 1.033291 2 C s 184 0.936448 7 C s 115 -0.820223 4 C dyz 186 0.685005 7 C py 297 -0.680827 11 F px 200 0.666156 7 C dxz 190 0.651775 7 C py Vector 387 Occ=0.000000D+00 E= 6.936964D+00 MO Center= 5.8D-01, -4.0D-01, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.200776 2 C s 358 -0.994083 13 C s 211 0.909337 8 F py 288 0.748484 10 C dyy 99 0.739789 4 C py 241 -0.733889 9 F pz 327 0.716668 12 F py 362 0.705621 13 C s 190 -0.695534 7 C py 97 0.670752 4 C s Vector 388 Occ=0.000000D+00 E= 8.668535D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.434318 13 C s 271 -9.879823 10 C s 184 3.656632 7 C s 354 3.254137 13 C s 372 -3.026227 13 C dxx 375 -3.034712 13 C dyy 377 -2.974901 13 C dzz 366 -2.479657 13 C dxx 369 -2.478105 13 C dyy 371 -2.434549 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677240D+00 MO Center= -3.1D-02, -3.4D-01, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.315902 7 C s 97 -8.920397 4 C s 358 -4.739132 13 C s 271 -3.617469 10 C s 180 2.794832 7 C s 203 -2.774645 7 C dzz 198 -2.733936 7 C dxx 201 -2.712047 7 C dyy 39 2.330848 2 C s 195 -2.212638 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700227D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.531990 2 C s 97 -6.398329 4 C s 271 4.635157 10 C s 184 -4.135079 7 C s 35 3.349700 2 C s 53 -2.994558 2 C dxx 58 -2.848342 2 C dzz 56 -2.827909 2 C dyy 358 2.633940 13 C s 101 -2.506778 4 C s Vector 391 Occ=0.000000D+00 E= 8.722166D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.506378 4 C s 271 -5.666645 10 C s 39 5.351560 2 C s 358 -3.495682 13 C s 35 3.196671 2 C s 93 2.701104 4 C s 267 -2.259119 10 C s 101 -2.135789 4 C s 114 -2.032227 4 C dyy 354 -2.032549 13 C s Vector 392 Occ=0.000000D+00 E= 8.772725D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.586850 7 C s 271 6.337620 10 C s 97 4.402616 4 C s 180 3.300244 7 C s 267 3.064243 10 C s 93 2.558315 4 C s 192 -1.942848 7 C dxx 197 -1.921586 7 C dzz 198 -1.923202 7 C dxx 203 -1.897336 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983923D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.538705 4 C s 188 -1.260596 7 C s 275 1.089327 10 C s 397 -0.950028 14 F dxz 39 -0.865863 2 C s 457 0.765116 16 F dyz 271 0.659107 10 C s 428 -0.617684 15 F dyz 426 0.589840 15 F dxz 101 0.535312 4 C s Vector 394 Occ=0.000000D+00 E= 8.992619D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.795497 4 C s 188 0.725277 7 C s 428 -0.726527 15 F dyz 39 -0.606255 2 C s 395 0.550014 14 F dxx 425 0.545437 15 F dxy 400 -0.526271 14 F dzz 251 -0.520840 9 F dxy 223 0.499414 8 F dxz 43 -0.457818 2 C s Vector 395 Occ=0.000000D+00 E= 9.008063D+00 MO Center= -6.9D-02, -3.1D-02, 9.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.177578 7 C s 39 1.129680 2 C s 358 -1.084252 13 C s 184 -0.858086 7 C s 457 0.856084 16 F dyz 97 -0.661250 4 C s 271 0.585950 10 C s 454 0.588709 16 F dxy 14 -0.541336 1 F s 425 0.525043 15 F dxy Vector 396 Occ=0.000000D+00 E= 9.009498D+00 MO Center= 4.3D-01, 1.5D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.936508 2 C s 425 0.649012 15 F dxy 78 -0.609564 3 F dxz 312 -0.563798 11 F dyz 184 -0.494125 7 C s 254 0.387637 9 F dyz 428 -0.383707 15 F dyz 358 0.370634 13 C s 329 -0.342164 12 F s 20 -0.331539 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010022D+00 MO Center= -1.1D+00, -2.8D-01, -8.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.217625 7 C s 97 1.164436 4 C s 39 -0.981068 2 C s 101 0.752963 4 C s 136 -0.682120 5 F dxz 138 0.669243 5 F dyz 167 0.618431 6 F dyz 187 -0.552187 7 C pz 184 -0.527040 7 C s 165 -0.485801 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020719D+00 MO Center= 7.8D-01, 1.3D-01, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.204563 13 C s 39 1.182034 2 C s 312 -0.917734 11 F dyz 97 0.845601 4 C s 339 0.844082 12 F dxz 188 0.826294 7 C s 362 -0.736781 13 C s 275 0.554977 10 C s 213 0.547790 8 F s 254 -0.445562 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023972D+00 MO Center= -1.4D-01, -6.0D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.968355 7 C s 101 -0.832154 4 C s 251 0.773060 9 F dxy 126 -0.634123 5 F s 39 -0.603633 2 C s 358 -0.531548 13 C s 271 -0.515858 10 C s 78 0.501049 3 F dxz 275 -0.481352 10 C s 100 0.474814 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025997D+00 MO Center= 1.1D+00, -3.0D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.019612 4 C s 223 0.749054 8 F dxz 312 -0.697460 11 F dyz 275 0.589060 10 C s 188 0.582174 7 C s 362 -0.575327 13 C s 425 -0.500711 15 F dxy 426 0.481556 15 F dxz 35 0.475975 2 C s 39 0.446577 2 C s Vector 401 Occ=0.000000D+00 E= 9.067813D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.854660 10 C s 80 0.604572 3 F dyz 362 0.538353 13 C s 77 0.485792 3 F dxy 39 -0.478810 2 C s 101 -0.474767 4 C s 72 0.468445 3 F s 285 -0.464387 10 C dxx 19 -0.459207 1 F dxy 14 -0.444852 1 F s Vector 402 Occ=0.000000D+00 E= 9.082785D+00 MO Center= -3.3D-01, -2.3D-01, -6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.058281 10 C s 358 0.801477 13 C s 135 0.581043 5 F dxy 251 -0.536659 9 F dxy 39 -0.486204 2 C s 164 -0.467297 6 F dxy 267 0.456836 10 C s 136 0.450040 5 F dxz 187 -0.449059 7 C pz 362 -0.450727 13 C s Vector 403 Occ=0.000000D+00 E= 9.087339D+00 MO Center= -7.7D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.190857 10 C s 275 1.030722 10 C s 101 0.764408 4 C s 43 -0.737982 2 C s 77 0.736000 3 F dxy 39 0.601117 2 C s 19 -0.594043 1 F dxy 80 0.591156 3 F dyz 362 -0.559395 13 C s 180 -0.552971 7 C s Vector 404 Occ=0.000000D+00 E= 9.097974D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916456 14 F dxy 397 0.860234 14 F dxz 39 -0.604771 2 C s 180 0.547049 7 C s 454 -0.474542 16 F dxy 402 -0.464609 14 F dxy 403 -0.445042 14 F dxz 271 0.438005 10 C s 428 -0.413878 15 F dyz 184 -0.380638 7 C s Vector 405 Occ=0.000000D+00 E= 9.106155D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.957352 7 C s 39 0.932270 2 C s 455 -0.684661 16 F dxz 101 0.657364 4 C s 275 -0.646344 10 C s 271 -0.564420 10 C s 180 -0.549173 7 C s 362 0.524339 13 C s 339 0.502221 12 F dxz 77 -0.489720 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114232D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.622661 13 C s 97 -0.893056 4 C s 184 0.833092 7 C s 19 0.805001 1 F dxy 180 -0.680489 7 C s 43 0.615830 2 C s 185 -0.519554 7 C px 466 0.488831 17 H s 188 -0.452088 7 C s 333 -0.440879 12 F s Vector 407 Occ=0.000000D+00 E= 9.119164D+00 MO Center= -5.9D-01, 2.6D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.166783 4 C s 19 -0.940286 1 F dxy 164 -0.794216 6 F dxy 362 -0.748320 13 C s 275 0.720054 10 C s 358 -0.675288 13 C s 271 0.545849 10 C s 77 -0.508021 3 F dxy 254 0.503732 9 F dyz 25 0.490139 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126094D+00 MO Center= 6.3D-01, -2.8D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.580388 4 C s 358 -1.482609 13 C s 271 1.340008 10 C s 93 0.672386 4 C s 354 0.617955 13 C s 184 0.589766 7 C s 362 -0.564424 13 C s 189 0.539939 7 C px 372 0.489259 13 C dxx 360 0.473799 13 C py Vector 409 Occ=0.000000D+00 E= 9.133824D+00 MO Center= -2.7D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.274444 10 C s 101 1.071777 4 C s 362 -0.739049 13 C s 338 -0.719443 12 F dxy 188 -0.713720 7 C s 39 -0.624302 2 C s 43 -0.621175 2 C s 97 -0.600066 4 C s 223 -0.505844 8 F dxz 130 0.503060 5 F s Vector 410 Occ=0.000000D+00 E= 9.140452D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.427146 10 C s 186 -0.728753 7 C py 43 0.707751 2 C s 309 -0.710520 11 F dxy 251 0.672324 9 F dxy 252 0.639263 9 F dxz 362 -0.620387 13 C s 225 0.602227 8 F dyz 39 0.591274 2 C s 273 0.527192 10 C py Vector 411 Occ=0.000000D+00 E= 9.148262D+00 MO Center= 4.4D-01, -2.5D-01, 8.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.361045 13 C s 354 -0.892350 13 C s 184 -0.827134 7 C s 97 0.795127 4 C s 271 -0.677508 10 C s 164 -0.638170 6 F dxy 188 0.625872 7 C s 339 -0.585882 12 F dxz 43 -0.574968 2 C s 35 -0.526904 2 C s Vector 412 Occ=0.000000D+00 E= 9.149860D+00 MO Center= -4.1D-01, 3.3D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.249270 4 C s 39 -0.836651 2 C s 77 -0.654153 3 F dxy 43 -0.640064 2 C s 93 -0.626814 4 C s 35 0.580936 2 C s 114 -0.519767 4 C dyy 20 0.506700 1 F dxz 19 -0.469878 1 F dxy 165 -0.427873 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162396D+00 MO Center= -6.1D-01, 7.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.659512 4 C s 39 -1.320308 2 C s 97 1.161400 4 C s 43 -0.684959 2 C s 358 0.644929 13 C s 42 -0.609352 2 C pz 184 0.586075 7 C s 338 -0.578815 12 F dxy 19 -0.559152 1 F dxy 188 -0.535487 7 C s Vector 414 Occ=0.000000D+00 E= 9.173703D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.860566 10 C s 267 -1.227552 10 C s 275 1.193511 10 C s 39 0.721940 2 C s 333 -0.588328 12 F s 304 -0.561625 11 F s 288 -0.519621 10 C dyy 285 -0.513868 10 C dxx 425 0.485557 15 F dxy 458 0.466787 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183560D+00 MO Center= -3.6D-01, 1.2D-01, -3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.528194 7 C s 97 -1.373574 4 C s 100 -1.051761 4 C pz 358 -0.919902 13 C s 101 0.796748 4 C s 273 0.711943 10 C py 180 -0.666015 7 C s 188 -0.658414 7 C s 272 -0.604624 10 C px 309 -0.582663 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186998D+00 MO Center= 1.8D-01, 7.5D-02, -2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.475943 7 C s 271 -1.910028 10 C s 97 -1.510220 4 C s 180 -1.480197 7 C s 201 -0.839128 7 C dyy 198 -0.800143 7 C dxx 203 -0.790262 7 C dzz 272 0.709207 10 C px 339 0.709202 12 F dxz 312 0.679837 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.215952D+00 MO Center= 1.7D-01, -2.8D-03, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.886349 2 C s 358 -1.789710 13 C s 97 1.486648 4 C s 271 -1.408714 10 C s 186 -0.887457 7 C py 275 -0.856362 10 C s 187 0.760328 7 C pz 254 -0.739684 9 F dyz 35 -0.678524 2 C s 93 -0.647009 4 C s Vector 418 Occ=0.000000D+00 E= 9.222865D+00 MO Center= 2.6D-01, -6.2D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.913088 10 C s 188 2.343342 7 C s 97 2.223109 4 C s 223 0.988645 8 F dxz 267 -0.896482 10 C s 101 -0.849116 4 C s 155 -0.819239 6 F s 100 -0.715465 4 C pz 275 -0.690344 10 C s 290 -0.691860 10 C dzz Vector 419 Occ=0.000000D+00 E= 9.225965D+00 MO Center= 6.1D-02, -1.1D-01, 6.6D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.377030 10 C s 97 -1.904012 4 C s 358 -1.515739 13 C s 101 1.186681 4 C s 275 -1.013320 10 C s 267 -0.908491 10 C s 242 0.851338 9 F s 93 0.787717 4 C s 213 -0.776710 8 F s 186 -0.765490 7 C py Vector 420 Occ=0.000000D+00 E= 9.242264D+00 MO Center= 5.0D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.764610 4 C s 271 -1.738865 10 C s 184 -1.710592 7 C s 275 -0.927241 10 C s 457 0.848476 16 F dyz 359 -0.738896 13 C px 399 -0.719300 14 F dyz 180 0.603690 7 C s 420 0.606498 15 F s 429 -0.548426 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259732D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.061455 7 C s 275 0.918410 10 C s 455 0.845464 16 F dxz 428 0.744015 15 F dyz 329 0.684375 12 F s 188 -0.605337 7 C s 396 0.586364 14 F dxy 399 -0.571181 14 F dyz 300 -0.551166 11 F s 454 -0.520126 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299067D+00 MO Center= -9.8D-01, 9.5D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.709145 2 C s 97 1.652684 4 C s 271 -1.142228 10 C s 93 -0.735036 4 C s 78 0.714908 3 F dxz 80 -0.710635 3 F dyz 275 0.693000 10 C s 40 0.655050 2 C px 184 -0.613974 7 C s 20 -0.608874 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307137D+00 MO Center= -1.1D+00, 2.3D-01, -6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.128001 10 C s 184 -1.566367 7 C s 97 1.212780 4 C s 358 -1.157708 13 C s 20 -0.687368 1 F dxz 267 -0.583991 10 C s 225 0.559048 8 F dyz 180 0.535318 7 C s 19 -0.510887 1 F dxy 167 -0.478876 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318833D+00 MO Center= 1.7D-01, -1.7D-02, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.610628 7 C s 274 0.693719 10 C pz 39 -0.635406 2 C s 341 -0.621935 12 F dyz 271 -0.614125 10 C s 180 -0.568909 7 C s 187 0.553930 7 C pz 97 -0.544850 4 C s 310 -0.526210 11 F dxz 20 0.520999 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340402D+00 MO Center= 4.3D-01, 2.0D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.089662 7 C s 97 -0.983986 4 C s 341 0.900463 12 F dyz 362 -0.621097 13 C s 347 -0.582862 12 F dyz 225 -0.527377 8 F dyz 180 -0.524498 7 C s 358 0.525739 13 C s 310 -0.518103 11 F dxz 101 0.509558 4 C s Vector 426 Occ=0.000000D+00 E= 9.373666D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.242260 7 C s 271 1.604931 10 C s 39 -1.570029 2 C s 358 -1.102104 13 C s 180 -0.981211 7 C s 310 0.848797 11 F dxz 267 -0.791135 10 C s 35 0.647655 2 C s 43 -0.581944 2 C s 316 -0.561240 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427459D+00 MO Center= 7.9D-01, -3.3D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.523465 10 C s 184 -2.131436 7 C s 97 -1.480352 4 C s 39 1.236244 2 C s 267 -1.142577 10 C s 180 1.019862 7 C s 310 -0.739828 11 F dxz 399 -0.669585 14 F dyz 358 0.639720 13 C s 198 0.558411 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431451D+00 MO Center= 3.8D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.398582 10 C s 184 -1.277982 7 C s 101 -1.177260 4 C s 275 0.890336 10 C s 188 0.866671 7 C s 185 0.718337 7 C px 289 0.703767 10 C dyz 267 -0.656086 10 C s 55 0.636475 2 C dxz 341 -0.591529 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456140D+00 MO Center= 7.0D-01, -3.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115176 4 C s 358 1.179221 13 C s 184 -1.123311 7 C s 222 -1.037051 8 F dxy 341 -0.958374 12 F dyz 93 -0.891688 4 C s 271 -0.867252 10 C s 228 0.711705 8 F dxy 347 0.660682 12 F dyz 188 0.606173 7 C s Vector 430 Occ=0.000000D+00 E= 9.514944D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.750198 7 C s 275 -1.243085 10 C s 115 1.112953 4 C dyz 113 -0.839849 4 C dxz 39 -0.726301 2 C s 57 0.692776 2 C dyz 199 0.677554 7 C dxy 271 0.658141 10 C s 200 -0.648479 7 C dxz 55 -0.587888 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549989D+00 MO Center= -7.6D-01, 1.2D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.036206 4 C s 39 -1.947942 2 C s 188 1.928712 7 C s 184 -1.907017 7 C s 101 -1.209907 4 C s 358 -0.984857 13 C s 271 0.914037 10 C s 116 -0.874581 4 C dzz 58 0.770125 2 C dzz 165 -0.773865 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581223D+00 MO Center= 4.4D-01, 4.3D-01, -5.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.863035 10 C s 271 -1.136904 10 C s 358 1.137834 13 C s 101 -1.125232 4 C s 97 0.962923 4 C s 188 -0.853882 7 C s 286 -0.857478 10 C dxy 338 0.831328 12 F dxy 39 -0.746207 2 C s 184 0.725738 7 C s Vector 433 Occ=0.000000D+00 E= 9.604597D+00 MO Center= -1.2D-01, 3.1D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.667443 4 C s 39 -1.231716 2 C s 271 -0.803132 10 C s 338 -0.798861 12 F dxy 286 0.756047 10 C dxy 112 -0.737692 4 C dxy 225 -0.686998 8 F dyz 54 -0.632286 2 C dxy 202 0.621366 7 C dyz 344 0.616792 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607418D+00 MO Center= -3.1D-01, -3.4D-01, -7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.049206 4 C s 200 1.043451 7 C dxz 113 0.853785 4 C dxz 112 -0.835765 4 C dxy 202 -0.789565 7 C dyz 225 0.753162 8 F dyz 93 -0.725423 4 C s 289 -0.716627 10 C dyz 231 -0.589035 8 F dyz 101 -0.577175 4 C s Vector 435 Occ=0.000000D+00 E= 9.657410D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.322939 13 C s 373 -1.314028 13 C dxy 396 0.932439 14 F dxy 416 0.907644 15 F s 372 -0.847429 13 C dxx 402 -0.747224 14 F dxy 290 0.717932 10 C dzz 287 0.679137 10 C dxz 426 -0.621748 15 F dxz 419 -0.584245 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674297D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.205620 13 C dyz 455 1.017647 16 F dxz 289 0.854450 10 C dyz 399 -0.857318 14 F dyz 461 -0.854719 16 F dxz 445 0.818133 16 F s 387 -0.813674 14 F s 184 0.741939 7 C s 287 -0.729349 10 C dxz 405 0.716038 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737581D+00 MO Center= -6.4D-02, -4.5D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.597316 13 C s 184 2.773716 7 C s 271 -2.365814 10 C s 275 2.235851 10 C s 97 -1.640806 4 C s 39 1.568699 2 C s 362 -1.496910 13 C s 101 -1.321719 4 C s 375 -1.316461 13 C dyy 445 1.246210 16 F s Vector 438 Occ=0.000000D+00 E= 9.756669D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.752148 13 C s 39 -2.909171 2 C s 275 2.069687 10 C s 97 1.480194 4 C s 271 -1.466228 10 C s 362 -1.357747 13 C s 375 -1.329997 13 C dyy 68 -1.269454 3 F s 372 -1.265563 13 C dxx 101 -1.185245 4 C s Vector 439 Occ=0.000000D+00 E= 9.775808D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.066152 1 F s 68 -1.641401 3 F s 101 1.638617 4 C s 42 -1.622782 2 C pz 100 -1.268705 4 C pz 38 -1.147426 2 C pz 22 -1.115221 1 F dyz 57 -1.110941 2 C dyz 188 1.113513 7 C s 43 -1.100225 2 C s Vector 440 Occ=0.000000D+00 E= 9.798075D+00 MO Center= 1.6D-01, -2.4D-01, -3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.897635 10 C s 300 -1.901163 11 F s 362 -1.679620 13 C s 155 -1.646737 6 F s 188 1.625181 7 C s 126 1.460724 5 F s 100 -1.281500 4 C pz 242 -1.248270 9 F s 43 -1.197677 2 C s 304 -1.089337 11 F s Vector 441 Occ=0.000000D+00 E= 9.805217D+00 MO Center= 6.7D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.818559 12 F s 273 -1.975335 10 C py 331 -1.470797 12 F py 126 -1.450217 5 F s 213 -1.349446 8 F s 242 1.299450 9 F s 333 1.272472 12 F s 186 -1.262451 7 C py 100 1.189446 4 C pz 416 1.172410 15 F s Vector 442 Occ=0.000000D+00 E= 9.818676D+00 MO Center= 4.9D-02, -5.9D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.554969 10 C s 126 2.100914 5 F s 300 1.701502 11 F s 416 1.490599 15 F s 100 -1.241038 4 C pz 272 -1.239511 10 C px 184 -1.141119 7 C s 285 -1.140754 10 C dxx 101 -1.035153 4 C s 288 -1.038709 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836202D+00 MO Center= 1.6D-01, -9.4D-01, -8.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.915732 8 F s 186 2.316805 7 C py 271 -1.908690 10 C s 97 1.804090 4 C s 39 -1.776105 2 C s 242 -1.597039 9 F s 215 1.505290 8 F py 155 1.463050 6 F s 101 -1.199179 4 C s 201 -1.190965 7 C dyy Vector 444 Occ=0.000000D+00 E= 9.850679D+00 MO Center= -5.9D-02, -4.7D-01, 5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.777124 4 C s 155 1.778542 6 F s 387 1.785252 14 F s 360 1.594231 13 C py 445 -1.122114 16 F s 300 -1.051594 11 F s 68 1.044845 3 F s 116 -1.042509 4 C dzz 389 1.005432 14 F py 391 0.986263 14 F s Vector 445 Occ=0.000000D+00 E= 9.857884D+00 MO Center= 6.8D-01, -2.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.410630 7 C s 242 2.663175 9 F s 358 -2.127306 13 C s 416 -1.954008 15 F s 187 1.709088 7 C pz 359 1.693845 13 C px 203 -1.366757 7 C dzz 449 1.288099 16 F s 101 -1.269440 4 C s 43 1.235998 2 C s Vector 446 Occ=0.000000D+00 E= 9.868029D+00 MO Center= 4.1D-01, -3.9D-01, 5.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.131948 7 C s 213 -1.700028 8 F s 445 1.682427 16 F s 184 -1.647407 7 C s 271 1.545544 10 C s 242 -1.245928 9 F s 300 1.225632 11 F s 362 -1.089170 13 C s 359 1.002847 13 C px 39 0.996295 2 C s Vector 447 Occ=0.000000D+00 E= 9.877676D+00 MO Center= 7.3D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.469151 10 C s 97 2.278016 4 C s 275 2.210551 10 C s 300 -1.929881 11 F s 387 -1.798292 14 F s 329 -1.491281 12 F s 155 1.335262 6 F s 285 1.339187 10 C dxx 272 1.289983 10 C px 358 1.285628 13 C s Vector 448 Occ=0.000000D+00 E= 2.298572D+01 MO Center= -8.0D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.442680 10 C s 64 5.376912 3 F s 101 -4.744717 4 C s 6 -4.193767 1 F s 188 4.103300 7 C s 68 3.734013 3 F s 10 -3.015498 1 F s 383 2.916173 14 F s 362 2.664403 13 C s 43 2.412834 2 C s Vector 449 Occ=0.000000D+00 E= 2.302446D+01 MO Center= 1.2D+00, 4.7D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.844114 15 F s 416 5.094478 15 F s 441 -3.748033 16 F s 424 -2.765675 15 F dxx 427 -2.752089 15 F dyy 429 -2.762802 15 F dzz 445 -2.737829 16 F s 275 -2.722591 10 C s 433 -2.341444 15 F dyy 296 2.326590 11 F s Vector 450 Occ=0.000000D+00 E= 2.305826D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.555990 14 F s 101 -5.030689 4 C s 387 4.181044 14 F s 441 -3.403190 16 F s 64 -2.653213 3 F s 6 2.624673 1 F s 445 -2.476638 16 F s 412 -2.328639 15 F s 395 -2.246774 14 F dxx 398 -2.251488 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317021D+01 MO Center= -2.1D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.460884 6 F s 296 4.274146 11 F s 155 4.248669 6 F s 188 -3.482318 7 C s 300 3.312669 11 F s 64 -2.909050 3 F s 101 2.872967 4 C s 122 -2.347880 5 F s 163 -2.217068 6 F dxx 168 -2.221758 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324170D+01 MO Center= 8.8D-02, -3.6D-02, -9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.898468 9 F s 242 4.375479 9 F s 209 -3.850598 8 F s 213 -3.480558 8 F s 6 3.424632 1 F s 43 2.763983 2 C s 10 2.515968 1 F s 64 2.378035 3 F s 250 -2.026625 9 F dxx 253 -2.025075 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327213D+01 MO Center= 3.2D-01, 2.7D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.567674 11 F s 300 4.014576 11 F s 64 3.326800 3 F s 325 -3.137284 12 F s 329 -2.769204 12 F s 68 2.660207 3 F s 43 2.643630 2 C s 122 2.615246 5 F s 151 -2.570970 6 F s 126 2.484464 5 F s Vector 454 Occ=0.000000D+00 E= 2.330292D+01 MO Center= -2.2D-01, -1.0D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.975561 1 F s 275 -3.494486 10 C s 383 3.494554 14 F s 209 3.410758 8 F s 10 3.384189 1 F s 441 3.165270 16 F s 213 3.077896 8 F s 387 2.854459 14 F s 362 2.652245 13 C s 445 2.557707 16 F s Vector 455 Occ=0.000000D+00 E= 2.337463D+01 MO Center= 9.0D-03, -8.4D-02, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.823957 16 F s 445 4.019783 16 F s 238 3.411750 9 F s 383 3.189526 14 F s 242 3.155273 9 F s 6 -2.989358 1 F s 387 2.682412 14 F s 362 2.652454 13 C s 10 -2.376773 1 F s 209 -2.272587 8 F s Vector 456 Occ=0.000000D+00 E= 2.348543D+01 MO Center= -2.4D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.570130 7 C s 101 -10.558255 4 C s 275 -7.685123 10 C s 209 4.164378 8 F s 122 -3.996018 5 F s 238 3.730624 9 F s 126 -3.492150 5 F s 213 3.467516 8 F s 242 3.036370 9 F s 325 -2.813228 12 F s Vector 457 Occ=0.000000D+00 E= 2.351800D+01 MO Center= -3.3D-01, -2.0D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.822737 4 C s 275 -10.805238 10 C s 43 -6.644333 2 C s 122 5.059632 5 F s 126 4.792408 5 F s 362 3.930178 13 C s 325 -3.772194 12 F s 188 3.624443 7 C s 329 -3.511302 12 F s 151 3.116854 6 F s Vector 458 Occ=0.000000D+00 E= 2.355345D+01 MO Center= 6.7D-01, 1.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.186496 10 C s 188 7.116445 7 C s 362 -6.455058 13 C s 325 4.930164 12 F s 329 4.742209 12 F s 184 -3.920851 7 C s 209 3.705389 8 F s 213 3.710792 8 F s 242 3.267866 9 F s 238 3.241997 9 F s Vector 459 Occ=0.000000D+00 E= 3.558689D+01 MO Center= -8.0D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.692842 2 C s 97 6.772208 4 C s 184 6.155665 7 C s 271 3.401138 10 C s 35 3.323810 2 C s 358 3.328441 13 C s 31 -3.007501 2 C s 93 2.287337 4 C s 56 -2.267146 2 C dyy 53 -2.239518 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579046D+01 MO Center= 9.7D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.024144 10 C s 39 -7.874713 2 C s 358 6.281463 13 C s 184 3.738467 7 C s 263 -2.836199 10 C s 97 -2.651421 4 C s 267 2.644134 10 C s 290 -2.573049 10 C dzz 31 2.540493 2 C s 354 2.490518 13 C s Vector 461 Occ=0.000000D+00 E= 3.601062D+01 MO Center= -2.7D-01, -7.1D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.221970 13 C s 97 -8.836895 4 C s 39 8.262547 2 C s 184 -3.820564 7 C s 350 -3.049313 13 C s 375 -2.874866 13 C dyy 377 -2.875710 13 C dzz 372 -2.844766 13 C dxx 89 2.532152 4 C s 111 2.445335 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635806D+01 MO Center= -3.2D-01, -1.9D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.696789 4 C s 358 8.222418 13 C s 184 -6.882826 7 C s 39 -5.422566 2 C s 271 -5.169363 10 C s 89 -3.157626 4 C s 116 -3.013398 4 C dzz 114 -2.945961 4 C dyy 111 -2.907830 4 C dxx 93 2.417966 4 C s Vector 463 Occ=0.000000D+00 E= 3.638664D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.277387 7 C s 271 -12.005342 10 C s 358 4.798733 13 C s 39 -3.338915 2 C s 176 -3.227011 7 C s 201 -3.135262 7 C dyy 97 -3.098080 4 C s 198 -3.107418 7 C dxx 203 -3.065278 7 C dzz 263 3.075810 10 C s Vector 464 Occ=0.000000D+00 E= 8.517378D+01 MO Center= -7.9D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928940 10 C s 101 4.136129 4 C s 64 -3.503258 3 F s 188 -3.471063 7 C s 68 -3.400267 3 F s 60 2.844063 3 F s 6 2.691198 1 F s 10 2.678882 1 F s 362 -2.552104 13 C s 2 -2.200664 1 F s Vector 465 Occ=0.000000D+00 E= 8.529565D+01 MO Center= 1.0D+00, 7.5D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.085946 15 F s 412 3.899578 15 F s 275 -3.303495 10 C s 408 -3.189857 15 F s 445 -2.642878 16 F s 441 -2.564983 16 F s 188 2.112529 7 C s 437 2.103842 16 F s 407 2.087799 15 F s 300 1.717977 11 F s Vector 466 Occ=0.000000D+00 E= 8.542245D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.180555 4 C s 387 -3.776253 14 F s 383 -3.571230 14 F s 379 2.925795 14 F s 43 -2.188036 2 C s 445 2.065083 16 F s 441 2.031905 16 F s 416 1.995297 15 F s 378 -1.912306 14 F s 412 1.896602 15 F s Vector 467 Occ=0.000000D+00 E= 8.579491D+01 MO Center= -2.4D-01, -2.6D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.761951 6 F s 151 3.418551 6 F s 300 2.890591 11 F s 147 -2.798434 6 F s 296 2.638459 11 F s 188 -2.541756 7 C s 292 -2.158517 11 F s 101 1.965956 4 C s 126 -1.821663 5 F s 146 1.821555 6 F s Vector 468 Occ=0.000000D+00 E= 8.610906D+01 MO Center= -2.1D-01, 3.7D-01, -7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.452168 9 F s 43 3.369327 2 C s 10 2.729914 1 F s 238 2.690800 9 F s 6 2.569182 1 F s 68 2.441920 3 F s 213 -2.396567 8 F s 234 -2.257861 9 F s 64 2.152936 3 F s 2 -2.070176 1 F s Vector 469 Occ=0.000000D+00 E= 8.620767D+01 MO Center= 4.7D-01, 3.6D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.599797 11 F s 296 2.862990 11 F s 329 -2.554928 12 F s 292 -2.384996 11 F s 43 2.365891 2 C s 155 -2.165767 6 F s 126 2.134922 5 F s 325 -2.014535 12 F s 68 1.951101 3 F s 213 1.933703 8 F s Vector 470 Occ=0.000000D+00 E= 8.636006D+01 MO Center= -1.5D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.902014 10 C s 213 -3.196073 8 F s 10 -3.135826 1 F s 6 -2.600898 1 F s 362 -2.606322 13 C s 209 -2.472175 8 F s 387 -2.185785 14 F s 2 2.146554 1 F s 205 2.067396 8 F s 188 -2.017335 7 C s Vector 471 Occ=0.000000D+00 E= 8.654613D+01 MO Center= 2.0D-01, -2.2D-01, 8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.965425 16 F s 441 3.375826 16 F s 242 3.149649 9 F s 362 2.930197 13 C s 437 -2.755137 16 F s 387 2.481984 14 F s 238 2.433718 9 F s 188 2.410796 7 C s 383 2.127676 14 F s 234 -2.030163 9 F s Vector 472 Occ=0.000000D+00 E= 8.691983D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.162400 7 C s 101 -10.215961 4 C s 275 -7.579166 10 C s 126 -3.153421 5 F s 213 3.039975 8 F s 209 2.640655 8 F s 122 -2.556856 5 F s 242 2.550991 9 F s 238 2.291356 9 F s 329 -2.168703 12 F s Vector 473 Occ=0.000000D+00 E= 8.706649D+01 MO Center= -2.3D-01, -1.2D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.017641 10 C s 101 10.769694 4 C s 43 -6.173921 2 C s 126 4.271812 5 F s 362 4.110710 13 C s 329 -3.499182 12 F s 122 3.175818 5 F s 188 2.826697 7 C s 118 -2.647273 5 F s 325 -2.656544 12 F s Vector 474 Occ=0.000000D+00 E= 8.722482D+01 MO Center= 5.8D-01, 1.6D-02, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.662492 7 C s 275 5.889509 10 C s 362 -5.842859 13 C s 329 4.141896 12 F s 184 -3.866879 7 C s 213 3.549958 8 F s 242 3.240410 9 F s 325 2.971761 12 F s 43 -2.675888 2 C s 333 -2.554087 12 F s center of mass -------------- x = 0.03724751 y = -0.00435529 z = 0.03334115 moments of inertia (a.u.) ------------------ 3448.668175235199 320.889873814836 -781.063274569645 320.889873814836 3949.524726812289 224.421196712605 -781.063274569645 224.421196712605 2949.069227105484 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680739 -1.144126 -1.144126 1.607513 1 0 1 0 0.112430 -0.274888 -0.274888 0.662206 1 0 0 1 -0.079099 -1.353620 -1.353620 2.628141 2 2 0 0 -60.282688 -449.639436 -449.639436 838.996184 2 1 1 0 -1.541767 79.397682 79.397682 -160.337130 2 1 0 1 1.958841 -189.979713 -189.979713 381.918266 2 0 2 0 -65.687897 -325.047783 -325.047783 584.407669 2 0 1 1 -0.629966 54.909011 54.909011 -110.447987 2 0 0 2 -65.181519 -564.652017 -564.652017 1064.122514 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000045 0.000036 -0.000002 2 C -3.266964 2.250715 -1.969508 -0.000033 -0.000051 -0.000061 3 F -2.028253 3.584850 -3.761176 -0.000016 -0.000031 -0.000013 4 C -2.228223 -0.471428 -1.831824 -0.000005 0.000012 0.000000 5 F -3.438596 -1.670670 0.075265 -0.000021 0.000008 -0.000037 6 F -2.904402 -1.600782 -4.031667 0.000053 0.000027 -0.000035 7 C 0.672175 -0.947625 -1.552855 -0.000020 -0.000046 0.000019 8 F 0.985441 -3.480733 -1.542888 -0.000013 0.000029 0.000002 9 F 1.810775 -0.002260 -3.629075 0.000002 -0.000005 0.000015 10 C 2.169964 0.143487 0.754364 0.000072 0.000050 0.000077 11 F 4.581885 -0.625047 0.436452 -0.000018 -0.000021 0.000002 12 F 2.105448 2.685539 0.646953 -0.000027 -0.000007 -0.000002 13 C 1.374884 -0.672563 3.469759 -0.000026 -0.000064 -0.000073 14 F 1.276454 -3.183915 3.661548 0.000008 0.000030 -0.000004 15 F 3.095284 0.199912 5.096518 0.000013 0.000019 0.000014 16 F -0.868358 0.291526 4.087575 -0.000003 0.000012 0.000016 17 H -5.269079 2.150611 -2.449246 -0.000013 0.000002 0.000080 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 4.43 | ---------------------------------------- | WALL | 0.01 | 4.46 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -1289.81926673 -3.5D-07 0.00005 0.00001 0.00057 0.00150 414.4 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35166 0.00002 2 Stretch 2 3 1.35167 -0.00002 3 Stretch 2 4 1.54353 -0.00003 4 Stretch 2 17 1.09075 -0.00001 5 Stretch 4 5 1.35330 -0.00002 6 Stretch 4 6 1.35659 0.00000 7 Stretch 4 7 1.56236 0.00000 8 Stretch 7 8 1.35069 -0.00003 9 Stretch 7 9 1.34923 -0.00001 10 Stretch 7 10 1.56597 0.00004 11 Stretch 10 11 1.35008 -0.00001 12 Stretch 10 12 1.34683 -0.00001 13 Stretch 10 13 1.55829 -0.00005 14 Stretch 13 14 1.33384 -0.00003 15 Stretch 13 15 1.33530 0.00003 16 Stretch 13 16 1.33278 0.00001 17 Bend 1 2 3 108.92676 -0.00000 18 Bend 1 2 4 110.71300 0.00001 19 Bend 1 2 17 109.20883 -0.00001 20 Bend 2 4 5 107.71525 -0.00001 21 Bend 2 4 6 106.06298 -0.00001 22 Bend 2 4 7 120.31964 0.00002 23 Bend 3 2 4 110.35622 -0.00002 24 Bend 3 2 17 109.46059 0.00001 25 Bend 4 2 17 108.15378 0.00001 26 Bend 4 7 8 106.32031 -0.00001 27 Bend 4 7 9 107.57485 -0.00000 28 Bend 4 7 10 120.75818 0.00002 29 Bend 5 4 6 107.96846 0.00001 30 Bend 5 4 7 108.59337 -0.00000 31 Bend 6 4 7 105.61316 -0.00001 32 Bend 7 10 11 105.68022 -0.00000 33 Bend 7 10 12 108.81608 -0.00000 34 Bend 7 10 13 118.69237 -0.00000 35 Bend 8 7 9 108.44200 0.00000 36 Bend 8 7 10 107.50312 -0.00000 37 Bend 9 7 10 105.79236 -0.00001 38 Bend 10 13 14 110.90462 -0.00000 39 Bend 10 13 15 108.33489 -0.00001 40 Bend 10 13 16 111.13711 0.00001 41 Bend 11 10 12 108.63715 0.00001 42 Bend 11 10 13 106.65911 -0.00000 43 Bend 12 10 13 107.99039 0.00001 44 Bend 14 13 15 108.78776 0.00000 45 Bend 14 13 16 109.14384 0.00000 46 Bend 15 13 16 108.46696 -0.00001 47 Torsion 1 2 4 5 56.10368 0.00002 48 Torsion 1 2 4 6 171.50678 0.00003 49 Torsion 1 2 4 7 -68.96567 0.00002 50 Torsion 2 4 7 8 -178.67485 0.00000 51 Torsion 2 4 7 9 -62.66614 0.00000 52 Torsion 2 4 7 10 58.71352 0.00000 53 Torsion 3 2 4 5 176.77872 0.00002 54 Torsion 3 2 4 6 -67.81818 0.00002 55 Torsion 3 2 4 7 51.70937 0.00001 56 Torsion 4 7 10 11 179.36354 -0.00000 57 Torsion 4 7 10 12 -64.12880 0.00000 58 Torsion 4 7 10 13 59.82059 0.00000 59 Torsion 5 4 2 17 -63.51055 0.00002 60 Torsion 5 4 7 8 56.66912 0.00000 61 Torsion 5 4 7 9 172.67782 0.00000 62 Torsion 5 4 7 10 -65.94251 0.00000 63 Torsion 6 4 2 17 51.89255 0.00003 64 Torsion 6 4 7 8 -58.92303 -0.00000 65 Torsion 6 4 7 9 57.08567 -0.00000 66 Torsion 6 4 7 10 178.46534 -0.00000 67 Torsion 7 4 2 17 171.42010 0.00002 68 Torsion 7 10 13 14 52.47796 0.00000 69 Torsion 7 10 13 15 171.80359 -0.00000 70 Torsion 7 10 13 16 -69.12562 -0.00001 71 Torsion 8 7 10 11 57.32020 -0.00000 72 Torsion 8 7 10 12 173.82786 0.00000 73 Torsion 8 7 10 13 -62.22275 0.00001 74 Torsion 9 7 10 11 -58.39548 -0.00000 75 Torsion 9 7 10 12 58.11218 0.00001 76 Torsion 9 7 10 13 -177.93843 0.00001 77 Torsion 11 10 13 14 -66.55899 0.00001 78 Torsion 11 10 13 15 52.76665 0.00001 79 Torsion 11 10 13 16 171.83744 0.00000 80 Torsion 12 10 13 14 176.83233 -0.00000 81 Torsion 12 10 13 15 -63.84203 -0.00000 82 Torsion 12 10 13 16 55.22876 -0.00001 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -1289.81926673 -3.5D-07 0.00005 0.00001 0.00057 0.00150 414.4 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35166 0.00002 2 Stretch 2 3 1.35167 -0.00002 3 Stretch 2 4 1.54353 -0.00003 4 Stretch 2 17 1.09075 -0.00001 5 Stretch 4 5 1.35330 -0.00002 6 Stretch 4 6 1.35659 0.00000 7 Stretch 4 7 1.56236 0.00000 8 Stretch 7 8 1.35069 -0.00003 9 Stretch 7 9 1.34923 -0.00001 10 Stretch 7 10 1.56597 0.00004 11 Stretch 10 11 1.35008 -0.00001 12 Stretch 10 12 1.34683 -0.00001 13 Stretch 10 13 1.55829 -0.00005 14 Stretch 13 14 1.33384 -0.00003 15 Stretch 13 15 1.33530 0.00003 16 Stretch 13 16 1.33278 0.00001 17 Bend 1 2 3 108.92676 -0.00000 18 Bend 1 2 4 110.71300 0.00001 19 Bend 1 2 17 109.20883 -0.00001 20 Bend 2 4 5 107.71525 -0.00001 21 Bend 2 4 6 106.06298 -0.00001 22 Bend 2 4 7 120.31964 0.00002 23 Bend 3 2 4 110.35622 -0.00002 24 Bend 3 2 17 109.46059 0.00001 25 Bend 4 2 17 108.15378 0.00001 26 Bend 4 7 8 106.32031 -0.00001 27 Bend 4 7 9 107.57485 -0.00000 28 Bend 4 7 10 120.75818 0.00002 29 Bend 5 4 6 107.96846 0.00001 30 Bend 5 4 7 108.59337 -0.00000 31 Bend 6 4 7 105.61316 -0.00001 32 Bend 7 10 11 105.68022 -0.00000 33 Bend 7 10 12 108.81608 -0.00000 34 Bend 7 10 13 118.69237 -0.00000 35 Bend 8 7 9 108.44200 0.00000 36 Bend 8 7 10 107.50312 -0.00000 37 Bend 9 7 10 105.79236 -0.00001 38 Bend 10 13 14 110.90462 -0.00000 39 Bend 10 13 15 108.33489 -0.00001 40 Bend 10 13 16 111.13711 0.00001 41 Bend 11 10 12 108.63715 0.00001 42 Bend 11 10 13 106.65911 -0.00000 43 Bend 12 10 13 107.99039 0.00001 44 Bend 14 13 15 108.78776 0.00000 45 Bend 14 13 16 109.14384 0.00000 46 Bend 15 13 16 108.46696 -0.00001 47 Torsion 1 2 4 5 56.10368 0.00002 48 Torsion 1 2 4 6 171.50678 0.00003 49 Torsion 1 2 4 7 -68.96567 0.00002 50 Torsion 2 4 7 8 -178.67485 0.00000 51 Torsion 2 4 7 9 -62.66614 0.00000 52 Torsion 2 4 7 10 58.71352 0.00000 53 Torsion 3 2 4 5 176.77872 0.00002 54 Torsion 3 2 4 6 -67.81818 0.00002 55 Torsion 3 2 4 7 51.70937 0.00001 56 Torsion 4 7 10 11 179.36354 -0.00000 57 Torsion 4 7 10 12 -64.12880 0.00000 58 Torsion 4 7 10 13 59.82059 0.00000 59 Torsion 5 4 2 17 -63.51055 0.00002 60 Torsion 5 4 7 8 56.66912 0.00000 61 Torsion 5 4 7 9 172.67782 0.00000 62 Torsion 5 4 7 10 -65.94251 0.00000 63 Torsion 6 4 2 17 51.89255 0.00003 64 Torsion 6 4 7 8 -58.92303 -0.00000 65 Torsion 6 4 7 9 57.08567 -0.00000 66 Torsion 6 4 7 10 178.46534 -0.00000 67 Torsion 7 4 2 17 171.42010 0.00002 68 Torsion 7 10 13 14 52.47796 0.00000 69 Torsion 7 10 13 15 171.80359 -0.00000 70 Torsion 7 10 13 16 -69.12562 -0.00001 71 Torsion 8 7 10 11 57.32020 -0.00000 72 Torsion 8 7 10 12 173.82786 0.00000 73 Torsion 8 7 10 13 -62.22275 0.00001 74 Torsion 9 7 10 11 -58.39548 -0.00000 75 Torsion 9 7 10 12 58.11218 0.00001 76 Torsion 9 7 10 13 -177.93843 0.00001 77 Torsion 11 10 13 14 -66.55899 0.00001 78 Torsion 11 10 13 15 52.76665 0.00001 79 Torsion 11 10 13 16 171.83744 0.00000 80 Torsion 12 10 13 14 176.83233 -0.00000 81 Torsion 12 10 13 15 -63.84203 -0.00000 82 Torsion 12 10 13 16 55.22876 -0.00001 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 -1.58726875 1.81744857 0.14712446 2 C 6.0000 -1.72880303 1.19102719 -1.04221874 3 F 9.0000 -1.07330517 1.89702121 -1.99032854 4 C 6.0000 -1.17912479 -0.24946920 -0.96935934 5 F 9.0000 -1.81962667 -0.88408054 0.03982828 6 F 9.0000 -1.53694370 -0.84709749 -2.13346667 7 C 6.0000 0.35569986 -0.50146150 -0.82173558 8 F 9.0000 0.52147319 -1.84192495 -0.81646135 9 F 9.0000 0.95822081 -0.00119618 -1.92042379 10 C 6.0000 1.14829547 0.07593005 0.39919245 11 F 9.0000 2.42462954 -0.33076091 0.23096039 12 F 9.0000 1.11415492 1.42112589 0.34235272 13 C 6.0000 0.72755707 -0.35590508 1.83611749 14 F 9.0000 0.67547024 -1.68485554 1.93760813 15 F 9.0000 1.63795384 0.10578881 2.69696156 16 F 9.0000 -0.45951506 0.15426901 2.16305148 17 H 1.0000 -2.78827686 1.13805434 -1.29608501 Atomic Mass ----------- F 18.998400 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1489.0763296995 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6075132753 0.6622055330 2.6281412723 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35166 -0.00031 2 Stretch 2 3 1.35167 -0.00244 3 Stretch 2 4 1.54353 0.03302 4 Stretch 2 17 1.09075 -0.00343 5 Stretch 4 5 1.35330 -0.00894 6 Stretch 4 6 1.35659 -0.01181 7 Stretch 4 7 1.56236 0.04411 8 Stretch 7 8 1.35069 -0.02311 9 Stretch 7 9 1.34923 -0.02067 10 Stretch 7 10 1.56597 0.05386 11 Stretch 10 11 1.35008 -0.02251 12 Stretch 10 12 1.34683 -0.01736 13 Stretch 10 13 1.55829 0.04038 14 Stretch 13 14 1.33384 -0.02674 15 Stretch 13 15 1.33530 -0.01332 16 Stretch 13 16 1.33278 -0.01818 17 Bend 1 2 3 108.92676 2.29028 18 Bend 1 2 4 110.71300 -0.14243 19 Bend 1 2 17 109.20883 0.87540 20 Bend 2 4 5 107.71525 -1.92583 21 Bend 2 4 6 106.06298 -2.37097 22 Bend 2 4 7 120.31964 6.02432 23 Bend 3 2 4 110.35622 -0.97228 24 Bend 3 2 17 109.46059 1.23941 25 Bend 4 2 17 108.15378 -3.13501 26 Bend 4 7 8 106.32031 -1.55564 27 Bend 4 7 9 107.57485 -1.33067 28 Bend 4 7 10 120.75818 2.80755 29 Bend 5 4 6 107.96846 3.12697 30 Bend 5 4 7 108.59337 -1.59827 31 Bend 6 4 7 105.61316 -3.37847 32 Bend 7 10 11 105.68022 -2.18749 33 Bend 7 10 12 108.81608 -2.31282 34 Bend 7 10 13 118.69237 5.77204 35 Bend 8 7 9 108.44200 4.10729 36 Bend 8 7 10 107.50312 -0.68760 37 Bend 9 7 10 105.79236 -2.94347 38 Bend 10 13 14 110.90462 -1.32496 39 Bend 10 13 15 108.33489 -3.45209 40 Bend 10 13 16 111.13711 -0.78430 41 Bend 11 10 12 108.63715 3.93459 42 Bend 11 10 13 106.65911 -2.57475 43 Bend 12 10 13 107.99039 -2.61507 44 Bend 14 13 15 108.78776 1.91389 45 Bend 14 13 16 109.14384 2.44486 46 Bend 15 13 16 108.46696 1.48706 47 Torsion 1 2 4 5 56.10368 -2.07246 48 Torsion 1 2 4 6 171.50678 -0.60040 49 Torsion 1 2 4 7 -68.96567 -2.86421 50 Torsion 2 4 7 8 -178.67485 -1.49969 51 Torsion 2 4 7 9 -62.66614 1.83798 52 Torsion 2 4 7 10 58.71352 -1.25961 53 Torsion 3 2 4 5 176.77872 0.07052 54 Torsion 3 2 4 6 -67.81818 1.54257 55 Torsion 3 2 4 7 51.70937 -0.72123 56 Torsion 4 7 10 11 179.36354 1.31587 57 Torsion 4 7 10 12 -64.12880 3.58973 58 Torsion 4 7 10 13 59.82059 2.57655 59 Torsion 5 4 2 17 -63.51055 -1.04287 60 Torsion 5 4 7 8 56.66912 -2.17240 61 Torsion 5 4 7 9 172.67782 1.16527 62 Torsion 5 4 7 10 -65.94251 -1.93233 63 Torsion 6 4 2 17 51.89255 0.42918 64 Torsion 6 4 7 8 -58.92303 -3.23261 65 Torsion 6 4 7 9 57.08567 0.10506 66 Torsion 6 4 7 10 178.46534 -2.99254 67 Torsion 7 4 2 17 171.42010 -1.83462 68 Torsion 7 10 13 14 52.47796 9.08197 69 Torsion 7 10 13 15 171.80359 8.33798 70 Torsion 7 10 13 16 -69.12562 7.41753 71 Torsion 8 7 10 11 57.32020 1.96505 72 Torsion 8 7 10 12 173.82786 4.23891 73 Torsion 8 7 10 13 -62.22275 3.22573 74 Torsion 9 7 10 11 -58.39548 -1.00451 75 Torsion 9 7 10 12 58.11218 1.26936 76 Torsion 9 7 10 13 -177.93843 0.25618 77 Torsion 11 10 13 14 -66.55899 10.06762 78 Torsion 11 10 13 15 52.76665 9.32363 79 Torsion 11 10 13 16 171.83744 8.40318 80 Torsion 12 10 13 14 176.83233 8.18990 81 Torsion 12 10 13 15 -63.84203 7.44591 82 Torsion 12 10 13 16 55.22876 6.52546 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 F | 2.55426 | 1.35166 3 F | 2 C | 2.55429 | 1.35167 4 C | 2 C | 2.91685 | 1.54353 5 F | 4 C | 2.55738 | 1.35330 6 F | 4 C | 2.56359 | 1.35659 7 C | 4 C | 2.95244 | 1.56236 8 F | 7 C | 2.55243 | 1.35069 9 F | 7 C | 2.54967 | 1.34923 10 C | 7 C | 2.95925 | 1.56597 11 F | 10 C | 2.55129 | 1.35008 12 F | 10 C | 2.54514 | 1.34683 13 C | 10 C | 2.94473 | 1.55829 14 F | 13 C | 2.52059 | 1.33384 15 F | 13 C | 2.52336 | 1.33530 16 F | 13 C | 2.51859 | 1.33278 17 H | 2 C | 2.06122 | 1.09075 ------------------------------------------------------------------------------ number of included internuclear distances: 16 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 F | 2 C | 3 F | 108.93 1 F | 2 C | 4 C | 110.71 1 F | 2 C | 17 H | 109.21 3 F | 2 C | 4 C | 110.36 3 F | 2 C | 17 H | 109.46 4 C | 2 C | 17 H | 108.15 2 C | 4 C | 5 F | 107.72 2 C | 4 C | 6 F | 106.06 2 C | 4 C | 7 C | 120.32 5 F | 4 C | 6 F | 107.97 5 F | 4 C | 7 C | 108.59 6 F | 4 C | 7 C | 105.61 4 C | 7 C | 8 F | 106.32 4 C | 7 C | 9 F | 107.57 4 C | 7 C | 10 C | 120.76 8 F | 7 C | 9 F | 108.44 8 F | 7 C | 10 C | 107.50 9 F | 7 C | 10 C | 105.79 7 C | 10 C | 11 F | 105.68 7 C | 10 C | 12 F | 108.82 7 C | 10 C | 13 C | 118.69 11 F | 10 C | 12 F | 108.64 11 F | 10 C | 13 C | 106.66 12 F | 10 C | 13 C | 107.99 10 C | 13 C | 14 F | 110.90 10 C | 13 C | 15 F | 108.33 10 C | 13 C | 16 F | 111.14 14 F | 13 C | 15 F | 108.79 14 F | 13 C | 16 F | 109.14 15 F | 13 C | 16 F | 108.47 ------------------------------------------------------------------------------ number of included internuclear angles: 30 ============================================================================== Task times cpu: 372.8s wall: 414.1s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 415.1 Time prior to 1st pass: 415.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192667297 -2.78D+03 3.05D-08 5.74D-11 416.9 d= 0,ls=0.0,diis 2 -1289.8192667297 -1.36D-12 1.53D-08 1.02D-10 418.7 Total DFT energy = -1289.819266729703 One electron energy = -4755.460998536838 Coulomb energy = 2119.232956626175 Exchange-Corr. energy = -142.667554518553 Nuclear repulsion energy = 1489.076329699513 Numeric. integr. density = 130.000005085999 Total iterative time = 3.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.475966D+01 MO Center= 6.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027507 14 F s Vector 2 Occ=2.000000D+00 E=-2.475962D+01 MO Center= -4.6D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028090 16 F s Vector 3 Occ=2.000000D+00 E=-2.475750D+01 MO Center= 1.6D+00, 1.1D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548716 15 F s 408 0.466894 15 F s 416 0.026398 15 F s 275 -0.026236 10 C s Vector 4 Occ=2.000000D+00 E=-2.475706D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548756 12 F s 321 0.466690 12 F s 275 0.056492 10 C s 329 0.031938 12 F s 362 -0.028453 13 C s Vector 5 Occ=2.000000D+00 E=-2.475599D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548756 5 F s 118 0.466702 5 F s 101 0.057842 4 C s 126 0.031655 5 F s 43 -0.028851 2 C s Vector 6 Occ=2.000000D+00 E=-2.475424D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042207 10 C s 300 0.029771 11 F s Vector 7 Occ=2.000000D+00 E=-2.475314D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052571 7 C s 213 0.031727 8 F s Vector 8 Occ=2.000000D+00 E=-2.475280D+01 MO Center= 9.6D-01, -1.2D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548753 9 F s 234 0.466715 9 F s 188 0.051921 7 C s 242 0.031600 9 F s Vector 9 Occ=2.000000D+00 E=-2.475273D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548740 6 F s 147 0.466786 6 F s 101 0.045500 4 C s 155 0.029540 6 F s Vector 10 Occ=2.000000D+00 E=-2.474126D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548731 1 F s 2 0.466837 1 F s 10 0.027105 1 F s Vector 11 Occ=2.000000D+00 E=-2.474097D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548722 3 F s 60 0.466887 3 F s 68 0.026151 3 F s Vector 12 Occ=2.000000D+00 E=-1.047922D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565581 13 C s 350 0.453211 13 C s 358 0.099997 13 C s 377 -0.026047 13 C dzz 375 -0.025309 13 C dyy 372 -0.025060 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042382D+01 MO Center= 1.1D+00, 5.8D-02, 3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.556600 10 C s 263 0.445919 10 C s 271 0.100768 10 C s 175 0.099795 7 C s 176 0.080039 7 C s 290 -0.027125 10 C dzz 285 -0.025713 10 C dxx Vector 14 Occ=2.000000D+00 E=-1.042331D+01 MO Center= 3.8D-01, -4.8D-01, -7.8D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.556577 7 C s 176 0.445844 7 C s 184 0.100223 7 C s 262 -0.099862 10 C s 263 -0.079900 10 C s 198 -0.026462 7 C dxx 203 -0.025907 7 C dzz 201 -0.025345 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041640D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565427 4 C s 89 0.452982 4 C s 97 0.105793 4 C s 111 -0.027048 4 C dxx 114 -0.026851 4 C dyy 116 -0.026236 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.039493D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565426 2 C s 31 0.453140 2 C s 39 0.091770 2 C s Vector 17 Occ=2.000000D+00 E=-1.368296D+00 MO Center= 7.1D-01, -3.8D-01, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.280192 16 F s 383 0.276110 14 F s 412 0.274419 15 F s 445 0.216726 16 F s 387 0.214142 14 F s 354 0.210400 13 C s 416 0.207236 15 F s 296 0.097827 11 F s 325 0.098280 12 F s 437 -0.094547 16 F s Vector 18 Occ=2.000000D+00 E=-1.341390D+00 MO Center= 1.2D-01, -5.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.242143 9 F s 209 0.239360 8 F s 242 0.200536 9 F s 213 0.199229 8 F s 151 0.195574 6 F s 122 0.188499 5 F s 155 0.161723 6 F s 126 0.156179 5 F s 180 0.151275 7 C s 296 0.150268 11 F s Vector 19 Occ=2.000000D+00 E=-1.326575D+00 MO Center= 7.1D-02, 3.9D-03, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.263522 12 F s 296 -0.256092 11 F s 122 0.248973 5 F s 151 0.226610 6 F s 329 -0.206068 12 F s 300 -0.201386 11 F s 126 0.196784 5 F s 155 0.181186 6 F s 101 0.142820 4 C s 267 -0.128079 10 C s Vector 20 Occ=2.000000D+00 E=-1.312567D+00 MO Center= 1.4D-01, 1.7D-01, -7.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.263944 8 F s 238 0.237706 9 F s 325 -0.216731 12 F s 6 -0.203295 1 F s 213 0.195499 8 F s 64 -0.185081 3 F s 242 0.181856 9 F s 329 -0.158690 12 F s 10 -0.154480 1 F s 296 -0.149448 11 F s Vector 21 Occ=2.000000D+00 E=-1.304650D+00 MO Center= -1.1D+00, 8.9D-01, -9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.307353 3 F s 6 0.301015 1 F s 68 0.227179 3 F s 10 0.223156 1 F s 122 -0.209226 5 F s 151 -0.171575 6 F s 126 -0.153063 5 F s 238 0.137450 9 F s 35 0.124262 2 C s 155 -0.122310 6 F s Vector 22 Occ=2.000000D+00 E=-1.278922D+00 MO Center= 4.2D-01, -4.2D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.394240 16 F s 383 -0.340395 14 F s 445 0.276392 16 F s 387 -0.234039 14 F s 296 -0.177538 11 F s 325 0.151917 12 F s 437 -0.130456 16 F s 300 -0.124905 11 F s 379 0.112415 14 F s 329 0.105470 12 F s Vector 23 Occ=2.000000D+00 E=-1.274100D+00 MO Center= 1.1D+00, -3.1D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.471684 15 F s 416 0.329629 15 F s 383 -0.277882 14 F s 387 -0.199100 14 F s 441 -0.168276 16 F s 408 -0.155679 15 F s 445 -0.118962 16 F s 275 -0.107724 10 C s 407 -0.101175 15 F s 379 0.091989 14 F s Vector 24 Occ=2.000000D+00 E=-1.268520D+00 MO Center= -1.7D-01, -6.0D-01, -7.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.278667 6 F s 209 -0.259437 8 F s 238 0.233654 9 F s 122 -0.230018 5 F s 155 0.208731 6 F s 213 -0.193156 8 F s 242 0.177304 9 F s 126 -0.169231 5 F s 296 -0.155747 11 F s 325 0.139850 12 F s Vector 25 Occ=2.000000D+00 E=-1.264774D+00 MO Center= 5.3D-01, 2.3D-02, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.327251 11 F s 325 -0.286454 12 F s 300 0.234536 11 F s 151 0.223398 6 F s 329 -0.207668 12 F s 122 -0.199727 5 F s 441 0.184652 16 F s 155 0.152389 6 F s 126 -0.142599 5 F s 445 0.131718 16 F s Vector 26 Occ=2.000000D+00 E=-1.261124D+00 MO Center= 2.5D-01, -5.8D-01, -9.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.325393 9 F s 209 0.319144 8 F s 242 -0.237392 9 F s 213 0.234355 8 F s 122 -0.209318 5 F s 151 0.191568 6 F s 325 0.171378 12 F s 126 -0.155547 5 F s 296 -0.148499 11 F s 155 0.141677 6 F s Vector 27 Occ=2.000000D+00 E=-1.249141D+00 MO Center= -1.4D+00, 1.5D+00, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.399682 3 F s 6 0.394486 1 F s 10 0.275322 1 F s 68 -0.276432 3 F s 151 0.133794 6 F s 60 0.131638 3 F s 2 -0.130096 1 F s 122 -0.128503 5 F s 155 0.098315 6 F s 126 -0.097188 5 F s Vector 28 Occ=2.000000D+00 E=-8.603994D-01 MO Center= 1.3D-01, -1.7D-01, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.288381 7 C s 267 0.266457 10 C s 93 0.242807 4 C s 275 -0.196684 10 C s 101 -0.151713 4 C s 43 0.148699 2 C s 362 0.148706 13 C s 354 0.136520 13 C s 209 -0.121467 8 F s 35 0.120394 2 C s Vector 29 Occ=2.000000D+00 E=-8.216364D-01 MO Center= -3.0D-01, 1.3D-01, -8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.275129 4 C s 267 -0.253703 10 C s 35 0.240947 2 C s 354 -0.218700 13 C s 101 -0.182871 4 C s 275 0.176195 10 C s 151 -0.119816 6 F s 296 0.108183 11 F s 122 -0.105252 5 F s 155 -0.102614 6 F s Vector 30 Occ=2.000000D+00 E=-7.756735D-01 MO Center= -1.6D-01, 5.9D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.321758 7 C s 180 0.294466 7 C s 35 -0.254117 2 C s 354 -0.248380 13 C s 362 0.201136 13 C s 238 -0.114830 9 F s 209 -0.113235 8 F s 270 -0.111702 10 C pz 213 -0.104499 8 F s 412 0.103803 15 F s Vector 31 Occ=2.000000D+00 E=-7.337902D-01 MO Center= 4.3D-02, -3.2D-02, 1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.462946 10 C s 101 -0.347910 4 C s 362 -0.315524 13 C s 354 0.241964 13 C s 43 0.219544 2 C s 267 -0.200824 10 C s 35 -0.199240 2 C s 93 0.182952 4 C s 181 -0.123785 7 C px 412 -0.099119 15 F s Vector 32 Occ=2.000000D+00 E=-6.961707D-01 MO Center= 1.5D-01, -1.7D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.451040 7 C s 101 0.415504 4 C s 275 0.344311 10 C s 93 -0.170434 4 C s 180 0.167834 7 C s 362 -0.153849 13 C s 43 -0.149959 2 C s 354 0.141563 13 C s 267 -0.137766 10 C s 35 0.127531 2 C s Vector 33 Occ=2.000000D+00 E=-6.635855D-01 MO Center= 1.2D-03, -9.5D-02, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.280495 4 C s 188 -0.254350 7 C s 275 0.201304 10 C s 43 -0.188066 2 C s 270 0.132293 10 C pz 357 -0.117460 13 C pz 94 0.111651 4 C px 35 0.109711 2 C s 125 0.108142 5 F pz 93 -0.107355 4 C s Vector 34 Occ=2.000000D+00 E=-6.539093D-01 MO Center= 8.8D-01, -1.3D-01, 8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.203747 7 C s 362 -0.193847 13 C s 275 0.149041 10 C s 413 0.133616 15 F px 415 0.115815 15 F pz 268 -0.113267 10 C px 357 -0.111829 13 C pz 412 0.112285 15 F s 327 0.107503 12 F py 416 0.106509 15 F s Vector 35 Occ=2.000000D+00 E=-6.515212D-01 MO Center= 4.5D-01, -2.2D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.331487 7 C s 275 -0.275766 10 C s 442 0.188303 16 F px 327 -0.141792 12 F py 446 0.141393 16 F px 385 -0.137906 14 F py 356 0.132943 13 C py 438 0.130998 16 F px 355 -0.124644 13 C px 445 -0.123480 16 F s Vector 36 Occ=2.000000D+00 E=-6.407139D-01 MO Center= -3.1D-01, -4.2D-01, -2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.401530 4 C s 43 -0.282218 2 C s 211 -0.162510 8 F py 125 0.132548 5 F pz 215 -0.128805 8 F py 97 0.126575 4 C s 385 0.125870 14 F py 442 -0.120449 16 F px 182 0.115467 7 C py 207 -0.112887 8 F py Vector 37 Occ=2.000000D+00 E=-6.340659D-01 MO Center= -1.4D-01, 1.6D-01, -1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.339594 7 C s 275 -0.327857 10 C s 9 -0.129771 1 F pz 37 0.130168 2 C py 184 0.129748 7 C s 95 -0.118356 4 C py 39 -0.115411 2 C s 385 0.114986 14 F py 13 -0.105169 1 F pz 356 -0.097733 13 C py Vector 38 Occ=2.000000D+00 E=-6.309306D-01 MO Center= -3.9D-01, -2.0D-01, 7.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.178285 4 C s 96 -0.153330 4 C pz 154 0.118161 6 F pz 153 0.115015 6 F py 413 0.114992 15 F px 123 -0.108604 5 F px 355 -0.105262 13 C px 415 0.103257 15 F pz 92 -0.101695 4 C pz 416 0.101357 15 F s Vector 39 Occ=2.000000D+00 E=-6.131550D-01 MO Center= -2.7D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.221838 10 C s 67 0.126177 3 F pz 124 -0.109909 5 F py 183 0.110402 7 C pz 327 0.109982 12 F py 154 0.107043 6 F pz 38 -0.103875 2 C pz 362 -0.102862 13 C s 68 -0.100904 3 F s 66 -0.097956 3 F py Vector 40 Occ=2.000000D+00 E=-6.088348D-01 MO Center= 6.8D-01, 2.5D-01, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.226194 11 F px 301 0.166419 11 F px 293 0.155982 11 F px 268 -0.155057 10 C px 327 -0.136387 12 F py 101 -0.131328 4 C s 300 0.125434 11 F s 275 0.114248 10 C s 43 0.109229 2 C s 264 -0.102705 10 C px Vector 41 Occ=2.000000D+00 E=-6.013626D-01 MO Center= -7.1D-02, -1.2D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.231133 4 C s 211 0.184283 8 F py 241 -0.184141 9 F pz 188 -0.146273 7 C s 9 0.137160 1 F pz 245 -0.135028 9 F pz 275 -0.134418 10 C s 182 -0.131304 7 C py 215 0.131772 8 F py 207 0.126889 8 F py Vector 42 Occ=2.000000D+00 E=-5.893515D-01 MO Center= -8.4D-01, 7.2D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.193109 2 C px 67 0.169454 3 F pz 7 0.153122 1 F px 43 -0.149453 2 C s 71 0.134812 3 F pz 32 0.130537 2 C px 11 0.129529 1 F px 39 -0.128154 2 C s 211 0.124272 8 F py 188 -0.120154 7 C s Vector 43 Occ=2.000000D+00 E=-5.871750D-01 MO Center= -1.2D+00, 6.4D-01, -9.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.198677 7 C s 9 -0.176866 1 F pz 38 0.164443 2 C pz 65 0.142213 3 F px 154 0.141864 6 F pz 275 -0.141421 10 C s 8 -0.131950 1 F py 13 -0.132490 1 F pz 96 -0.127453 4 C pz 5 -0.121638 1 F pz Vector 44 Occ=2.000000D+00 E=-5.288472D-01 MO Center= 1.2D+00, -9.3D-02, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.340477 10 C s 188 -0.258655 7 C s 101 0.202729 4 C s 326 0.194848 12 F px 362 -0.180427 13 C s 330 0.171393 12 F px 415 -0.162126 15 F pz 298 0.160448 11 F py 302 0.138138 11 F py 322 0.136666 12 F px Vector 45 Occ=2.000000D+00 E=-5.221192D-01 MO Center= 1.3D-02, -4.0D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.200929 4 C s 444 0.171237 16 F pz 299 0.161513 11 F pz 152 -0.154539 6 F px 448 0.154706 16 F pz 43 -0.152340 2 C s 239 -0.142671 9 F px 123 -0.140074 5 F px 303 0.140534 11 F pz 156 -0.129363 6 F px Vector 46 Occ=2.000000D+00 E=-5.152611D-01 MO Center= 8.6D-02, -3.8D-01, 8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.499573 7 C s 101 -0.327075 4 C s 275 -0.220783 10 C s 384 -0.195308 14 F px 444 0.165614 16 F pz 388 -0.163885 14 F px 328 0.146181 12 F pz 278 0.141861 10 C pz 448 0.139553 16 F pz 380 -0.136052 14 F px Vector 47 Occ=2.000000D+00 E=-5.148440D-01 MO Center= 7.1D-01, -4.4D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.221107 14 F pz 275 -0.193996 10 C s 414 -0.185331 15 F py 443 -0.185297 16 F py 390 0.183786 14 F pz 418 -0.156596 15 F py 382 0.153965 14 F pz 447 -0.154523 16 F py 444 -0.137643 16 F pz 188 0.130764 7 C s Vector 48 Occ=2.000000D+00 E=-5.066395D-01 MO Center= -2.2D-01, -2.4D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.191940 14 F px 153 0.170375 6 F py 388 0.164597 14 F px 157 0.147612 6 F py 8 0.138310 1 F py 380 0.134114 14 F px 12 0.121928 1 F py 149 0.118558 6 F py 124 0.113268 5 F py 212 0.110401 8 F pz Vector 49 Occ=2.000000D+00 E=-5.014957D-01 MO Center= -3.7D-02, 3.0D-01, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.412284 4 C s 188 -0.401853 7 C s 328 0.238241 12 F pz 189 0.210393 7 C px 332 0.210771 12 F pz 102 0.179211 4 C px 324 0.166686 12 F pz 124 -0.157006 5 F py 123 0.134644 5 F px 8 -0.133390 1 F py Vector 50 Occ=2.000000D+00 E=-4.928347D-01 MO Center= 1.1D-01, 7.4D-02, 7.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.259997 7 C s 101 -0.191206 4 C s 66 -0.160975 3 F py 210 0.155311 8 F px 328 -0.143901 12 F pz 70 -0.141321 3 F py 214 0.130835 8 F px 332 -0.127189 12 F pz 443 -0.113225 16 F py 62 -0.112341 3 F py Vector 51 Occ=2.000000D+00 E=-4.876004D-01 MO Center= -8.6D-01, -4.1D-01, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.493249 10 C s 188 -0.403480 7 C s 101 0.327516 4 C s 362 -0.253324 13 C s 123 -0.199094 5 F px 152 0.194484 6 F px 153 -0.178677 6 F py 127 -0.175927 5 F px 156 0.164114 6 F px 157 -0.155579 6 F py Vector 52 Occ=2.000000D+00 E=-4.845244D-01 MO Center= 6.2D-01, -1.0D-01, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.560837 4 C s 43 -0.309301 2 C s 299 -0.228120 11 F pz 239 -0.217417 9 F px 275 -0.199925 10 C s 303 -0.199688 11 F pz 243 -0.189285 9 F px 295 -0.159350 11 F pz 235 -0.152098 9 F px 444 -0.144893 16 F pz Vector 53 Occ=2.000000D+00 E=-4.802914D-01 MO Center= 1.8D-01, -4.2D-02, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.375569 10 C s 188 -0.300857 7 C s 386 -0.160805 14 F pz 413 -0.157910 15 F px 390 -0.148542 14 F pz 212 0.141822 8 F pz 414 -0.141405 15 F py 43 -0.131326 2 C s 216 0.130541 8 F pz 65 -0.128596 3 F px Vector 54 Occ=2.000000D+00 E=-4.740906D-01 MO Center= 4.4D-01, -3.2D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.238267 10 C s 210 0.211203 8 F px 214 0.180537 8 F px 188 -0.172679 7 C s 443 0.151487 16 F py 362 -0.148614 13 C s 206 0.147342 8 F px 447 0.131558 16 F py 239 -0.127301 9 F px 386 0.127712 14 F pz Vector 55 Occ=2.000000D+00 E=-4.714802D-01 MO Center= -1.2D-01, 4.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.188900 1 F px 275 0.184703 10 C s 11 0.164422 1 F px 413 0.163636 15 F px 65 -0.150993 3 F px 417 0.139046 15 F px 69 -0.134482 3 F px 3 0.131895 1 F px 299 -0.123462 11 F pz 444 0.121305 16 F pz Vector 56 Occ=2.000000D+00 E=-4.656835D-01 MO Center= -5.0D-02, -3.0D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.364593 7 C s 152 -0.155864 6 F px 210 0.147950 8 F px 156 -0.137560 6 F px 153 -0.135543 6 F py 241 -0.133798 9 F pz 101 -0.127608 4 C s 214 0.127655 8 F px 326 0.125801 12 F px 157 -0.121593 6 F py Vector 57 Occ=2.000000D+00 E=-4.638954D-01 MO Center= 5.3D-01, -2.0D-01, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.228629 11 F py 302 0.203372 11 F py 275 -0.192695 10 C s 188 0.180404 7 C s 414 -0.166196 15 F py 294 0.159539 11 F py 152 0.148608 6 F px 418 -0.146563 15 F py 156 0.134133 6 F px 125 -0.132821 5 F pz Vector 58 Occ=2.000000D+00 E=-4.578524D-01 MO Center= 5.7D-01, -2.6D-01, -4.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 -0.193145 9 F py 101 0.191613 4 C s 326 0.190179 12 F px 330 0.173063 12 F px 244 -0.171119 9 F py 298 -0.154638 11 F py 210 -0.136023 8 F px 302 -0.136167 11 F py 236 -0.134798 9 F py 322 0.133263 12 F px Vector 59 Occ=2.000000D+00 E=-4.575665D-01 MO Center= 1.2D-01, 1.4D-01, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.480738 10 C s 212 -0.199339 8 F pz 188 -0.193265 7 C s 362 -0.187121 13 C s 240 0.177510 9 F py 216 -0.176214 8 F pz 326 0.168982 12 F px 244 0.156477 9 F py 330 0.149714 12 F px 101 0.147764 4 C s Vector 60 Occ=2.000000D+00 E=-4.530461D-01 MO Center= 2.6D-01, -3.0D-02, 6.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.237408 7 C s 101 0.224246 4 C s 384 0.186711 14 F px 414 0.170485 15 F py 388 0.166900 14 F px 443 -0.156098 16 F py 418 0.152003 15 F py 447 -0.143182 16 F py 66 -0.137902 3 F py 380 0.130049 14 F px Vector 61 Occ=2.000000D+00 E=-4.502445D-01 MO Center= -4.5D-01, 1.6D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.259288 4 C s 188 -0.198238 7 C s 275 0.167172 10 C s 362 -0.157070 13 C s 414 0.140991 15 F py 444 -0.135285 16 F pz 418 0.126984 15 F py 212 0.124849 8 F pz 65 0.123605 3 F px 448 -0.121878 16 F pz Vector 62 Occ=2.000000D+00 E=-4.468286D-01 MO Center= -1.2D+00, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.222452 3 F pz 8 0.203997 1 F py 71 -0.195488 3 F pz 9 -0.184583 1 F pz 12 0.182682 1 F py 13 -0.160252 1 F pz 63 -0.154127 3 F pz 4 0.143002 1 F py 66 -0.142090 3 F py 153 -0.132360 6 F py Vector 63 Occ=2.000000D+00 E=-4.302988D-01 MO Center= -2.3D-01, 1.6D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196175 10 C s 7 0.157636 1 F px 101 -0.143633 4 C s 239 -0.144140 9 F px 11 0.138039 1 F px 123 0.138201 5 F px 243 -0.134592 9 F px 444 0.130359 16 F pz 127 0.121786 5 F px 65 0.115963 3 F px Vector 64 Occ=2.000000D+00 E=-3.980101D-01 MO Center= 2.8D-01, 2.3D-01, 3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.172400 10 C pz 328 -0.160131 12 F pz 299 -0.152575 11 F pz 332 -0.152203 12 F pz 303 -0.149739 11 F pz 188 -0.128249 7 C s 362 0.124569 13 C s 357 -0.119096 13 C pz 266 0.117455 10 C pz 65 -0.115184 3 F px Vector 65 Occ=2.000000D+00 E=-3.769739D-01 MO Center= -7.3D-01, 2.2D-01, -8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.191848 4 C s 43 -0.164225 2 C s 181 -0.150739 7 C px 94 0.142875 4 C px 95 -0.139525 4 C py 65 0.120462 3 F px 99 -0.120096 4 C py 7 0.118383 1 F px 239 0.115848 9 F px 466 0.114763 17 H s Vector 66 Occ=0.000000D+00 E=-1.579946D-02 MO Center= -1.2D+00, 8.9D-01, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.480443 4 C s 43 -2.591083 2 C s 468 1.910575 17 H s 188 -1.799379 7 C s 275 -1.440442 10 C s 362 0.885365 13 C s 189 0.776215 7 C px 102 0.758418 4 C px 45 0.582298 2 C py 44 0.534076 2 C px Vector 67 Occ=0.000000D+00 E=-1.260936D-02 MO Center= -1.9D-01, -1.4D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.277079 2 C s 362 1.845608 13 C s 101 -1.508868 4 C s 188 -1.333463 7 C s 275 -0.993791 10 C s 103 -0.683661 4 C py 278 -0.600776 10 C pz 45 -0.541223 2 C py 184 0.505353 7 C s 365 -0.471218 13 C pz Vector 68 Occ=0.000000D+00 E=-4.474255D-03 MO Center= -2.5D+00, -1.7D-02, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 2.936904 17 H s 43 -2.447289 2 C s 188 -1.510181 7 C s 101 1.216103 4 C s 44 1.176359 2 C px 362 0.820770 13 C s 275 -0.580959 10 C s 39 -0.550008 2 C s 190 -0.549858 7 C py 467 0.522744 17 H s Vector 69 Occ=0.000000D+00 E= 1.177798D-02 MO Center= 4.8D-01, 1.6D-01, 1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.384488 10 C s 362 -3.105459 13 C s 43 -2.416943 2 C s 188 -1.501591 7 C s 358 -1.493706 13 C s 276 -1.390324 10 C px 277 -0.860887 10 C py 420 0.775484 15 F s 189 -0.724185 7 C px 468 0.617795 17 H s Vector 70 Occ=0.000000D+00 E= 3.084304D-02 MO Center= -5.6D-01, -8.1D-02, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.885180 4 C s 43 -4.442828 2 C s 103 1.838185 4 C py 102 1.371055 4 C px 45 1.328168 2 C py 44 -1.264127 2 C px 362 -1.180455 13 C s 191 1.097711 7 C pz 184 -0.675653 7 C s 97 -0.607845 4 C s Vector 71 Occ=0.000000D+00 E= 3.669044D-02 MO Center= -9.3D-01, 7.8D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.653401 4 C s 188 -4.983646 7 C s 43 -2.037064 2 C s 362 1.836280 13 C s 45 1.510585 2 C py 190 -1.268389 7 C py 103 1.223505 4 C py 39 1.157857 2 C s 358 1.047456 13 C s 72 -0.987820 3 F s Vector 72 Occ=0.000000D+00 E= 4.080257D-02 MO Center= 6.5D-01, -8.8D-02, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -7.414419 13 C s 275 6.983675 10 C s 188 5.011422 7 C s 101 -3.939509 4 C s 365 3.134633 13 C pz 278 2.671123 10 C pz 358 1.636041 13 C s 190 1.592600 7 C py 277 -1.321344 10 C py 276 -1.289877 10 C px Vector 73 Occ=0.000000D+00 E= 5.052527D-02 MO Center= 1.2D-01, -1.8D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.760629 10 C s 188 -9.207307 7 C s 43 8.447868 2 C s 101 -4.555043 4 C s 103 -3.377006 4 C py 362 -3.351421 13 C s 191 -2.921260 7 C pz 276 -2.256342 10 C px 45 -1.963876 2 C py 364 -1.506985 13 C py Vector 74 Occ=0.000000D+00 E= 5.198370D-02 MO Center= 4.4D-02, 4.9D-01, 5.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -6.502715 10 C s 101 6.439259 4 C s 43 -5.585767 2 C s 362 3.527896 13 C s 103 2.039660 4 C py 277 1.608801 10 C py 276 1.596158 10 C px 363 1.481201 13 C px 468 1.433167 17 H s 191 1.233247 7 C pz Vector 75 Occ=0.000000D+00 E= 6.580150D-02 MO Center= 2.3D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.052366 10 C s 362 -3.858136 13 C s 101 -2.270982 4 C s 276 -2.102017 10 C px 188 1.846715 7 C s 189 -1.734229 7 C px 102 -1.711862 4 C px 45 1.166180 2 C py 271 -1.023027 10 C s 365 0.999545 13 C pz Vector 76 Occ=0.000000D+00 E= 6.881157D-02 MO Center= 8.2D-02, -5.6D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.751322 7 C s 101 -17.638851 4 C s 275 -13.947673 10 C s 43 7.415777 2 C s 102 -4.067609 4 C px 362 3.831552 13 C s 276 3.645263 10 C px 190 3.387059 7 C py 103 -3.019718 4 C py 191 2.849818 7 C pz Vector 77 Occ=0.000000D+00 E= 7.286259D-02 MO Center= -4.7D-01, -4.2D-01, -6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.923470 4 C s 188 -8.357419 7 C s 275 7.501821 10 C s 43 -4.826066 2 C s 362 -4.728521 13 C s 104 3.004783 4 C pz 191 -2.682086 7 C pz 103 2.094794 4 C py 102 1.762818 4 C px 365 1.663493 13 C pz Vector 78 Occ=0.000000D+00 E= 7.612538D-02 MO Center= -4.0D-01, 3.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.717648 4 C s 43 -14.222775 2 C s 188 -8.365372 7 C s 103 4.045392 4 C py 45 3.252496 2 C py 468 2.948179 17 H s 275 2.930930 10 C s 190 -1.981365 7 C py 364 -1.689636 13 C py 276 -1.620967 10 C px Vector 79 Occ=0.000000D+00 E= 8.995278D-02 MO Center= 1.3D-01, -5.7D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.935211 2 C s 275 -1.838926 10 C s 104 1.779938 4 C pz 276 1.744247 10 C px 363 -1.599588 13 C px 190 -1.441277 7 C py 102 1.383899 4 C px 364 1.290583 13 C py 46 -1.204510 2 C pz 191 1.080881 7 C pz Vector 80 Occ=0.000000D+00 E= 9.610602D-02 MO Center= 1.2D-01, -6.0D-02, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.937801 2 C s 188 -4.258592 7 C s 362 3.055300 13 C s 277 -2.901850 10 C py 468 -2.848669 17 H s 275 2.443639 10 C s 101 -2.169675 4 C s 365 -1.913407 13 C pz 184 -1.887149 7 C s 45 -1.681811 2 C py Vector 81 Occ=0.000000D+00 E= 9.888531D-02 MO Center= -3.5D-01, 1.0D-01, 9.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.024698 2 C s 275 -4.831795 10 C s 362 3.612328 13 C s 277 3.309616 10 C py 101 -3.258475 4 C s 191 2.811056 7 C pz 45 -2.574117 2 C py 102 2.513750 4 C px 104 -2.084107 4 C pz 189 2.017610 7 C px Vector 82 Occ=0.000000D+00 E= 1.032730D-01 MO Center= -6.6D-01, 3.4D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.490143 4 C s 275 -9.011289 10 C s 44 -4.770730 2 C px 102 4.525264 4 C px 468 -4.139894 17 H s 276 2.638249 10 C px 188 2.580830 7 C s 277 2.575612 10 C py 278 2.075871 10 C pz 190 1.391841 7 C py Vector 83 Occ=0.000000D+00 E= 1.060504D-01 MO Center= -9.4D-01, 1.2D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.824505 4 C s 188 -11.581434 7 C s 43 -10.170888 2 C s 275 -4.925889 10 C s 102 4.674297 4 C px 468 4.154580 17 H s 189 3.741200 7 C px 276 2.654222 10 C px 278 2.352357 10 C pz 362 2.212023 13 C s Vector 84 Occ=0.000000D+00 E= 1.102404D-01 MO Center= -6.5D-01, 1.7D-01, 9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.272531 10 C s 362 -12.098487 13 C s 188 -6.542097 7 C s 468 -4.766316 17 H s 365 3.921745 13 C pz 104 -2.887913 4 C pz 101 2.747773 4 C s 44 -2.403506 2 C px 102 -2.387692 4 C px 271 2.066023 10 C s Vector 85 Occ=0.000000D+00 E= 1.160994D-01 MO Center= -8.3D-01, 2.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.534658 10 C s 188 -3.756748 7 C s 362 -2.804327 13 C s 103 -2.605064 4 C py 468 2.311208 17 H s 101 -2.007731 4 C s 278 -1.977713 10 C pz 365 1.635282 13 C pz 277 -1.607112 10 C py 276 -1.525061 10 C px Vector 86 Occ=0.000000D+00 E= 1.185389D-01 MO Center= -1.1D+00, 6.9D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.841453 4 C s 43 -11.082780 2 C s 45 4.646632 2 C py 468 -3.876188 17 H s 103 3.526640 4 C py 102 -3.457419 4 C px 362 3.435370 13 C s 44 -3.257881 2 C px 46 -2.328832 2 C pz 276 -1.429985 10 C px Vector 87 Occ=0.000000D+00 E= 1.289293D-01 MO Center= 2.9D-01, 8.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 33.024684 10 C s 188 -22.820362 7 C s 362 -21.571022 13 C s 101 20.039315 4 C s 43 -12.719299 2 C s 191 -7.142153 7 C pz 278 6.667155 10 C pz 365 4.833773 13 C pz 190 -4.772235 7 C py 276 -4.770595 10 C px Vector 88 Occ=0.000000D+00 E= 1.414803D-01 MO Center= 4.3D-01, -1.1D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.725170 4 C s 188 -15.061826 7 C s 189 14.074970 7 C px 275 -8.949010 10 C s 102 6.341656 4 C px 43 -5.045269 2 C s 278 4.155214 10 C pz 276 -3.636637 10 C px 44 -3.200277 2 C px 190 3.160742 7 C py Vector 89 Occ=0.000000D+00 E= 1.497835D-01 MO Center= -5.6D-02, -1.4D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.280351 7 C s 275 -39.876110 10 C s 101 -14.580887 4 C s 278 10.990289 10 C pz 102 -9.902749 4 C px 191 9.944885 7 C pz 43 -9.168271 2 C s 276 8.467951 10 C px 190 6.142348 7 C py 104 -5.145956 4 C pz Vector 90 Occ=0.000000D+00 E= 1.571374D-01 MO Center= 1.9D-01, -1.9D-02, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.790133 13 C s 43 -17.799082 2 C s 278 -12.257048 10 C pz 189 -11.159666 7 C px 102 -9.096654 4 C px 103 8.452629 4 C py 275 -6.186291 10 C s 365 -5.345317 13 C pz 190 -5.046453 7 C py 45 4.795138 2 C py Vector 91 Occ=0.000000D+00 E= 1.596836D-01 MO Center= 6.4D-01, -1.7D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 42.249831 4 C s 275 -35.139305 10 C s 188 -19.139382 7 C s 362 17.987854 13 C s 189 11.234817 7 C px 43 -8.471135 2 C s 277 7.617730 10 C py 102 7.216968 4 C px 191 6.252736 7 C pz 190 -6.158355 7 C py Vector 92 Occ=0.000000D+00 E= 1.652406D-01 MO Center= 4.0D-01, -1.9D-02, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -19.377776 10 C s 43 19.153886 2 C s 188 14.348949 7 C s 278 10.987892 10 C pz 189 9.536443 7 C px 362 -8.631154 13 C s 103 -7.875604 4 C py 191 6.795388 7 C pz 102 6.185503 4 C px 101 -5.541672 4 C s Vector 93 Occ=0.000000D+00 E= 1.716737D-01 MO Center= -4.4D-01, -2.9D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.873372 2 C s 188 -28.734173 7 C s 101 -19.976926 4 C s 362 14.975534 13 C s 103 -11.596019 4 C py 191 -6.505764 7 C pz 45 -6.356309 2 C py 189 4.509898 7 C px 365 -4.464392 13 C pz 102 4.000153 4 C px Vector 94 Occ=0.000000D+00 E= 1.817586D-01 MO Center= 1.0D-01, -1.4D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787651 7 C s 101 -17.244298 4 C s 362 -12.576165 13 C s 43 7.739512 2 C s 278 6.391279 10 C pz 103 -3.735724 4 C py 190 3.327203 7 C py 365 3.122796 13 C pz 102 -1.787992 4 C px 191 1.675310 7 C pz Vector 95 Occ=0.000000D+00 E= 1.857716D-01 MO Center= -2.7D-01, 2.1D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.976856 13 C s 43 -13.579227 2 C s 188 12.500845 7 C s 275 -11.409921 10 C s 101 -10.683927 4 C s 189 -9.904296 7 C px 102 -9.548307 4 C px 278 -9.527244 10 C pz 103 6.126106 4 C py 365 -5.920266 13 C pz Vector 96 Occ=0.000000D+00 E= 1.878841D-01 MO Center= -1.8D-01, 3.1D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 42.160626 10 C s 188 -24.698992 7 C s 101 22.846170 4 C s 362 -22.303763 13 C s 43 -11.971044 2 C s 276 -7.327170 10 C px 365 5.509374 13 C pz 44 -4.603258 2 C px 191 -3.948352 7 C pz 103 3.239777 4 C py Vector 97 Occ=0.000000D+00 E= 1.998480D-01 MO Center= -1.6D+00, 4.6D-01, -1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.853344 4 C s 43 -30.521520 2 C s 188 -26.256181 7 C s 103 8.865948 4 C py 362 8.845966 13 C s 45 6.542896 2 C py 102 6.066449 4 C px 275 -5.412597 10 C s 278 -4.967747 10 C pz 189 3.662607 7 C px Vector 98 Occ=0.000000D+00 E= 2.090438D-01 MO Center= -8.3D-01, 1.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.702105 4 C s 43 -12.113814 2 C s 188 -9.605655 7 C s 189 4.804394 7 C px 102 4.626679 4 C px 468 4.381881 17 H s 39 -4.119777 2 C s 467 3.266151 17 H s 362 -2.981602 13 C s 184 -2.823573 7 C s Vector 99 Occ=0.000000D+00 E= 2.166232D-01 MO Center= 9.2D-01, -3.1D-01, 6.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.808120 10 C s 188 -21.685950 7 C s 362 -19.527607 13 C s 43 11.190915 2 C s 276 -5.349047 10 C px 103 -5.134837 4 C py 365 4.214692 13 C pz 278 4.065435 10 C pz 277 -3.882576 10 C py 102 3.635921 4 C px Vector 100 Occ=0.000000D+00 E= 2.214317D-01 MO Center= -5.5D-01, 4.9D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.403718 4 C s 188 -4.321963 7 C s 43 -3.415692 2 C s 271 -2.398121 10 C s 102 2.049811 4 C px 189 2.006656 7 C px 358 1.949871 13 C s 159 -1.675801 6 F s 44 -1.505040 2 C px 100 -1.419896 4 C pz Vector 101 Occ=0.000000D+00 E= 2.308132D-01 MO Center= 3.7D-01, -2.0D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.583837 7 C s 101 -30.310513 4 C s 275 -20.529754 10 C s 43 14.830081 2 C s 191 4.966138 7 C pz 102 -4.189338 4 C px 190 3.996967 7 C py 278 3.999252 10 C pz 103 -3.593388 4 C py 45 -2.834455 2 C py Vector 102 Occ=0.000000D+00 E= 2.331962D-01 MO Center= -1.3D-01, 1.8D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.889746 4 C s 275 -11.292934 10 C s 43 -9.857057 2 C s 189 4.853903 7 C px 191 3.713616 7 C pz 358 3.185220 13 C s 362 3.024480 13 C s 271 -2.769675 10 C s 102 2.664546 4 C px 45 2.619111 2 C py Vector 103 Occ=0.000000D+00 E= 2.390431D-01 MO Center= -3.7D-01, -4.0D-02, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.732592 7 C s 275 9.594146 10 C s 101 -8.074571 4 C s 362 -7.848091 13 C s 97 -6.424116 4 C s 189 -5.300140 7 C px 43 -5.120024 2 C s 39 5.074802 2 C s 102 -3.300708 4 C px 358 -2.333005 13 C s Vector 104 Occ=0.000000D+00 E= 2.457266D-01 MO Center= 3.4D-01, -1.6D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.335293 10 C s 362 -13.517958 13 C s 358 8.170887 13 C s 188 7.496805 7 C s 101 -4.525479 4 C s 365 4.020031 13 C pz 276 -3.516265 10 C px 189 -3.120910 7 C px 43 -3.044915 2 C s 278 3.032040 10 C pz Vector 105 Occ=0.000000D+00 E= 2.501250D-01 MO Center= -1.3D-01, 6.2D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.780870 4 C s 275 -11.981835 10 C s 43 -11.340601 2 C s 189 5.841180 7 C px 188 -5.806676 7 C s 358 -4.020725 13 C s 102 3.603354 4 C px 277 3.614649 10 C py 103 3.525390 4 C py 191 3.428138 7 C pz Vector 106 Occ=0.000000D+00 E= 2.509909D-01 MO Center= 4.6D-03, 1.1D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -10.942330 4 C s 43 10.346165 2 C s 188 -8.913308 7 C s 275 8.608747 10 C s 358 -3.177279 13 C s 103 -2.723988 4 C py 97 2.674248 4 C s 278 -2.632393 10 C pz 45 -2.469935 2 C py 276 -2.100908 10 C px Vector 107 Occ=0.000000D+00 E= 2.635543D-01 MO Center= -8.2D-02, -5.4D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.149028 4 C s 188 -9.948576 7 C s 43 -8.701632 2 C s 358 6.279073 13 C s 184 -4.862329 7 C s 275 -3.927461 10 C s 102 3.584725 4 C px 189 3.581606 7 C px 97 -3.280699 4 C s 246 2.305571 9 F s Vector 108 Occ=0.000000D+00 E= 2.710783D-01 MO Center= 5.2D-01, -4.7D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.507177 4 C s 188 -18.947689 7 C s 43 -15.123311 2 C s 275 12.756859 10 C s 362 -8.567527 13 C s 184 6.730908 7 C s 189 4.673493 7 C px 102 4.284761 4 C px 103 3.465997 4 C py 217 -3.309655 8 F s Vector 109 Occ=0.000000D+00 E= 2.743876D-01 MO Center= 5.9D-01, 6.4D-01, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.200246 7 C s 101 -14.854925 4 C s 275 -9.784574 10 C s 43 6.803109 2 C s 271 6.552951 10 C s 362 3.420594 13 C s 39 -2.802576 2 C s 276 2.714731 10 C px 304 -2.511316 11 F s 97 -2.437862 4 C s Vector 110 Occ=0.000000D+00 E= 2.797842D-01 MO Center= -5.3D-02, -3.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.587447 10 C s 362 -19.062472 13 C s 101 -12.445839 4 C s 365 5.517441 13 C pz 189 -5.226450 7 C px 191 -5.251026 7 C pz 188 -5.004931 7 C s 276 -5.020308 10 C px 277 -4.399791 10 C py 358 3.785791 13 C s Vector 111 Occ=0.000000D+00 E= 2.935472D-01 MO Center= 5.0D-03, 4.0D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.078508 4 C s 188 -18.280512 7 C s 275 -14.735123 10 C s 39 -8.436219 2 C s 189 8.293539 7 C px 102 6.561226 4 C px 468 4.891651 17 H s 271 -4.607479 10 C s 44 4.282289 2 C px 304 3.487674 11 F s Vector 112 Occ=0.000000D+00 E= 3.027300D-01 MO Center= -3.8D-01, -3.2D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.065288 7 C s 275 -19.092985 10 C s 101 -12.486149 4 C s 191 6.589600 7 C pz 278 5.469692 10 C pz 102 -4.433207 4 C px 276 4.381334 10 C px 362 -4.304376 13 C s 190 4.252356 7 C py 97 4.142846 4 C s Vector 113 Occ=0.000000D+00 E= 3.085680D-01 MO Center= 4.3D-02, -3.5D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.787054 7 C s 275 -15.866124 10 C s 101 14.636970 4 C s 43 -8.566599 2 C s 191 5.863225 7 C pz 97 5.504302 4 C s 184 -4.297758 7 C s 271 4.197774 10 C s 103 4.106656 4 C py 278 4.070009 10 C pz Vector 114 Occ=0.000000D+00 E= 3.150697D-01 MO Center= 1.7D-01, -4.0D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.994513 7 C s 275 -5.816560 10 C s 101 -4.533338 4 C s 184 3.770847 7 C s 189 -3.238745 7 C px 191 3.078405 7 C pz 43 -2.674610 2 C s 190 2.617993 7 C py 246 -2.131348 9 F s 103 1.853405 4 C py Vector 115 Occ=0.000000D+00 E= 3.172282D-01 MO Center= 3.9D-01, 3.5D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.210068 10 C s 101 -4.583685 4 C s 276 -4.135348 10 C px 362 -3.408932 13 C s 358 3.254412 13 C s 39 -2.823982 2 C s 104 -2.234471 4 C pz 102 -2.205942 4 C px 188 -2.118216 7 C s 72 1.892674 3 F s Vector 116 Occ=0.000000D+00 E= 3.212731D-01 MO Center= 7.3D-01, 3.0D-01, 8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.301944 10 C s 101 -8.486077 4 C s 362 -4.425892 13 C s 276 -3.823317 10 C px 184 -3.285880 7 C s 189 -3.221653 7 C px 188 3.101899 7 C s 391 -2.611082 14 F s 277 -2.184210 10 C py 333 -2.137630 12 F s Vector 117 Occ=0.000000D+00 E= 3.275324D-01 MO Center= 5.5D-01, 2.2D-01, 1.4D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.453024 13 C s 44 -2.953780 2 C px 101 2.416462 4 C s 184 2.319503 7 C s 275 -2.287200 10 C s 468 -2.070942 17 H s 97 -2.045111 4 C s 39 1.981405 2 C s 190 1.675959 7 C py 363 -1.593581 13 C px Vector 118 Occ=0.000000D+00 E= 3.302746D-01 MO Center= 1.2D-01, -3.1D-01, 6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.188305 4 C s 188 4.813760 7 C s 43 -3.631975 2 C s 362 -3.609063 13 C s 275 -3.391202 10 C s 278 2.872592 10 C pz 102 2.362148 4 C px 39 -1.833370 2 C s 271 1.767554 10 C s 191 1.629706 7 C pz Vector 119 Occ=0.000000D+00 E= 3.347509D-01 MO Center= 4.4D-01, 1.2D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.650515 4 C s 362 -9.173433 13 C s 278 6.670326 10 C pz 102 3.859195 4 C px 189 3.386041 7 C px 43 -3.192243 2 C s 97 3.122737 4 C s 271 -2.543209 10 C s 159 -2.332081 6 F s 190 2.276724 7 C py Vector 120 Occ=0.000000D+00 E= 3.403078D-01 MO Center= -1.8D-01, -2.6D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -14.147020 13 C s 275 13.189387 10 C s 188 6.279980 7 C s 101 -5.394248 4 C s 102 -3.843272 4 C px 278 3.772139 10 C pz 277 -3.093416 10 C py 365 2.821174 13 C pz 304 -2.341637 11 F s 276 -2.145721 10 C px Vector 121 Occ=0.000000D+00 E= 3.515393D-01 MO Center= -5.2D-01, -5.5D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.822446 2 C s 101 -10.084993 4 C s 275 -4.543567 10 C s 188 4.079601 7 C s 102 3.385279 4 C px 103 -3.376468 4 C py 39 2.564013 2 C s 45 -2.502075 2 C py 278 1.945929 10 C pz 362 -1.841335 13 C s Vector 122 Occ=0.000000D+00 E= 3.543620D-01 MO Center= -2.4D-01, 4.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.416974 13 C s 97 3.231289 4 C s 14 2.717334 1 F s 44 -2.451713 2 C px 43 -2.383036 2 C s 104 -2.345231 4 C pz 468 -2.354562 17 H s 102 -2.305937 4 C px 278 -2.077489 10 C pz 358 1.768317 13 C s Vector 123 Occ=0.000000D+00 E= 3.560374D-01 MO Center= -2.3D-01, 8.1D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.460116 2 C s 101 -3.701358 4 C s 271 2.825109 10 C s 449 1.968993 16 F s 275 -1.903922 10 C s 102 -1.892522 4 C px 44 1.847687 2 C px 72 -1.849773 3 F s 217 1.672254 8 F s 190 1.570108 7 C py Vector 124 Occ=0.000000D+00 E= 3.612029D-01 MO Center= 6.7D-03, -3.9D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.515822 7 C pz 189 4.221476 7 C px 43 3.846705 2 C s 101 -3.311511 4 C s 104 -2.435876 4 C pz 130 2.193042 5 F s 333 -2.107955 12 F s 103 -1.998417 4 C py 276 -1.780711 10 C px 271 -1.746142 10 C s Vector 125 Occ=0.000000D+00 E= 3.672043D-01 MO Center= -4.9D-03, -5.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.889081 10 C s 101 7.262858 4 C s 188 -6.380903 7 C s 43 -4.553845 2 C s 278 3.840477 10 C pz 102 -3.712418 4 C px 190 -3.686439 7 C py 362 -3.611254 13 C s 103 3.145079 4 C py 39 2.567516 2 C s Vector 126 Occ=0.000000D+00 E= 3.720809D-01 MO Center= -7.0D-02, 8.5D-02, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.347963 2 C s 101 -10.111282 4 C s 103 -4.770209 4 C py 277 -4.558681 10 C py 39 4.500080 2 C s 97 -4.452290 4 C s 278 -3.870356 10 C pz 275 3.522614 10 C s 364 2.998201 13 C py 468 -2.318894 17 H s Vector 127 Occ=0.000000D+00 E= 3.746105D-01 MO Center= -9.4D-01, 6.3D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.492483 13 C s 43 -7.643876 2 C s 275 -4.812316 10 C s 468 4.138756 17 H s 97 -3.694394 4 C s 184 2.831434 7 C s 358 -2.645750 13 C s 365 -2.528227 13 C pz 190 2.429569 7 C py 217 -2.257697 8 F s Vector 128 Occ=0.000000D+00 E= 3.838058D-01 MO Center= -1.3D-01, 1.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.129501 10 C s 362 -7.691335 13 C s 104 6.048793 4 C pz 276 -5.869445 10 C px 43 -5.250560 2 C s 188 -4.778112 7 C s 101 4.601699 4 C s 184 -4.337470 7 C s 191 -3.943954 7 C pz 271 2.759374 10 C s Vector 129 Occ=0.000000D+00 E= 3.881530D-01 MO Center= 5.1D-02, 2.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.231566 2 C s 189 6.366958 7 C px 362 -6.391357 13 C s 101 -5.443725 4 C s 278 4.809303 10 C pz 103 -4.621622 4 C py 39 3.957879 2 C s 104 -3.860294 4 C pz 190 2.886099 7 C py 276 -2.780137 10 C px Vector 130 Occ=0.000000D+00 E= 3.924253D-01 MO Center= -4.9D-01, 3.5D-01, 6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.688142 4 C s 43 -17.111022 2 C s 275 -7.563977 10 C s 189 3.893958 7 C px 271 3.887450 10 C s 358 -3.848204 13 C s 102 3.578870 4 C px 420 3.413603 15 F s 39 2.992044 2 C s 362 -2.664087 13 C s Vector 131 Occ=0.000000D+00 E= 4.046959D-01 MO Center= 1.2D-01, -3.2D-01, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 39.339723 7 C s 43 -18.120411 2 C s 362 -12.624965 13 C s 189 -7.138355 7 C px 103 6.746093 4 C py 102 -6.479698 4 C px 191 5.664954 7 C pz 101 -5.044449 4 C s 45 3.598834 2 C py 275 -3.591250 10 C s Vector 132 Occ=0.000000D+00 E= 4.075048D-01 MO Center= 8.5D-02, -1.3D-02, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 23.410238 10 C s 188 -18.178238 7 C s 189 -11.727452 7 C px 278 -11.623980 10 C pz 190 -8.631039 7 C py 101 -5.960715 4 C s 103 5.980145 4 C py 191 -5.696012 7 C pz 43 -5.516115 2 C s 102 -3.265039 4 C px Vector 133 Occ=0.000000D+00 E= 4.144165D-01 MO Center= -2.8D-02, 2.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 34.305576 7 C s 275 -31.270247 10 C s 101 -20.237445 4 C s 43 16.620453 2 C s 362 12.290482 13 C s 191 7.393388 7 C pz 276 4.227731 10 C px 72 -3.708488 3 F s 45 -3.507567 2 C py 14 -3.265620 1 F s Vector 134 Occ=0.000000D+00 E= 4.176879D-01 MO Center= 1.4D-01, 1.3D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 56.305228 4 C s 188 -37.762405 7 C s 43 -17.972777 2 C s 362 12.200967 13 C s 275 -9.628353 10 C s 189 9.117962 7 C px 102 7.511234 4 C px 278 -6.595209 10 C pz 103 6.270809 4 C py 190 -5.301254 7 C py Vector 135 Occ=0.000000D+00 E= 4.228956D-01 MO Center= 3.2D-01, -4.8D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -26.920697 7 C s 101 25.073507 4 C s 43 -9.431263 2 C s 275 7.405675 10 C s 271 -6.358502 10 C s 190 -5.661818 7 C py 103 4.920579 4 C py 304 4.365109 11 F s 189 4.095468 7 C px 184 4.055584 7 C s Vector 136 Occ=0.000000D+00 E= 4.300738D-01 MO Center= 3.8D-01, -8.6D-02, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 32.065770 7 C s 101 -21.828755 4 C s 275 -19.736924 10 C s 43 6.143503 2 C s 276 5.284624 10 C px 278 4.905562 10 C pz 358 -4.749342 13 C s 102 -4.425862 4 C px 449 4.163760 16 F s 97 3.692080 4 C s Vector 137 Occ=0.000000D+00 E= 4.416433D-01 MO Center= 3.2D-01, -1.5D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -54.557738 10 C s 188 51.634166 7 C s 362 32.039151 13 C s 43 -16.884287 2 C s 101 -11.344665 4 C s 102 -10.995086 4 C px 276 9.288794 10 C px 103 8.698821 4 C py 189 -8.209099 7 C px 365 -7.117477 13 C pz Vector 138 Occ=0.000000D+00 E= 4.424836D-01 MO Center= -4.2D-01, -5.4D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.784211 4 C s 188 -20.810380 7 C s 362 -10.889796 13 C s 189 8.282969 7 C px 102 7.444484 4 C px 184 6.114690 7 C s 97 -5.956315 4 C s 278 4.822931 10 C pz 358 -3.223929 13 C s 43 -3.189712 2 C s Vector 139 Occ=0.000000D+00 E= 4.521024D-01 MO Center= 2.3D-01, 7.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 49.693881 10 C s 188 -27.495440 7 C s 362 -22.607063 13 C s 43 12.048679 2 C s 101 -10.537334 4 C s 191 -7.483074 7 C pz 276 -5.879705 10 C px 365 5.086450 13 C pz 277 -4.944221 10 C py 103 -4.151145 4 C py Vector 140 Occ=0.000000D+00 E= 4.618213D-01 MO Center= 3.8D-01, -1.4D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 60.052672 10 C s 188 -42.456226 7 C s 43 -17.923415 2 C s 101 13.862700 4 C s 191 -12.547158 7 C pz 189 -9.551041 7 C px 278 -8.945156 10 C pz 276 -8.831052 10 C px 362 -7.140808 13 C s 277 -6.111411 10 C py Vector 141 Occ=0.000000D+00 E= 4.668700D-01 MO Center= 6.2D-02, 1.4D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.970576 10 C s 101 18.258318 4 C s 362 -16.121408 13 C s 184 -9.773107 7 C s 188 -8.364782 7 C s 43 -5.781764 2 C s 358 4.655849 13 C s 102 4.528783 4 C px 72 -4.248504 3 F s 39 4.013894 2 C s Vector 142 Occ=0.000000D+00 E= 4.787511D-01 MO Center= -1.7D-01, -1.7D-01, -9.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.646382 7 C s 101 19.330547 4 C s 275 -12.259461 10 C s 97 10.036100 4 C s 184 -9.189514 7 C s 102 6.313317 4 C px 246 6.237605 9 F s 362 5.950889 13 C s 189 5.866188 7 C px 159 -4.933314 6 F s Vector 143 Occ=0.000000D+00 E= 4.911866D-01 MO Center= 6.1D-01, -2.0D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -27.371724 13 C s 188 27.071888 7 C s 275 24.529336 10 C s 101 -23.844183 4 C s 278 10.152125 10 C pz 97 -7.950554 4 C s 184 7.971590 7 C s 43 7.181326 2 C s 190 6.313281 7 C py 217 -6.234307 8 F s Vector 144 Occ=0.000000D+00 E= 5.001783D-01 MO Center= -4.4D-01, 2.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.744102 4 C s 43 -36.583741 2 C s 362 -13.896011 13 C s 275 12.344354 10 C s 103 10.439124 4 C py 184 -10.399475 7 C s 39 -9.179103 2 C s 45 7.263668 2 C py 188 -5.891943 7 C s 130 -5.364309 5 F s Vector 145 Occ=0.000000D+00 E= 5.066592D-01 MO Center= -3.4D-01, 2.7D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 35.263815 10 C s 101 23.180411 4 C s 188 -22.903600 7 C s 362 -13.601061 13 C s 43 -10.434595 2 C s 97 9.762111 4 C s 333 -6.828092 12 F s 130 -6.078463 5 F s 276 -5.838971 10 C px 277 -4.410159 10 C py Vector 146 Occ=0.000000D+00 E= 5.231035D-01 MO Center= 3.6D-01, -4.3D-02, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.323514 7 C s 362 -19.455662 13 C s 271 -14.903198 10 C s 101 -13.796103 4 C s 275 8.216242 10 C s 217 -6.641052 8 F s 278 6.505164 10 C pz 189 -6.300816 7 C px 190 5.739253 7 C py 102 -5.530291 4 C px Vector 147 Occ=0.000000D+00 E= 5.254480D-01 MO Center= 9.7D-02, -9.5D-03, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.599102 4 C s 271 16.766240 10 C s 188 -10.803661 7 C s 43 -9.919597 2 C s 184 -9.746575 7 C s 39 -6.736898 2 C s 275 -6.437207 10 C s 103 5.013821 4 C py 358 -4.907038 13 C s 362 4.701275 13 C s Vector 148 Occ=0.000000D+00 E= 5.510850D-01 MO Center= -1.1D+00, 2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 51.114149 4 C s 43 -32.038500 2 C s 275 -16.215639 10 C s 358 12.736642 13 C s 39 -9.997522 2 C s 103 8.736535 4 C py 188 -7.061149 7 C s 184 6.811436 7 C s 45 6.098325 2 C py 189 5.863937 7 C px Vector 149 Occ=0.000000D+00 E= 5.629336D-01 MO Center= -8.5D-01, 6.1D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.321489 13 C s 184 10.753370 7 C s 101 8.208217 4 C s 97 7.237823 4 C s 274 6.204790 10 C pz 43 -5.409598 2 C s 271 4.187144 10 C s 39 -4.106031 2 C s 42 3.917169 2 C pz 14 -3.339678 1 F s Vector 150 Occ=0.000000D+00 E= 5.696620D-01 MO Center= -5.8D-01, 4.1D-01, -2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.830848 10 C s 188 -11.454574 7 C s 362 -9.797653 13 C s 358 -8.808280 13 C s 184 -5.171078 7 C s 39 4.863702 2 C s 449 4.262435 16 F s 97 4.109732 4 C s 40 3.264276 2 C px 101 3.251280 4 C s Vector 151 Occ=0.000000D+00 E= 5.888253D-01 MO Center= -1.2D+00, 1.3D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.952723 4 C s 43 -13.746423 2 C s 39 8.040193 2 C s 97 -6.405224 4 C s 358 -4.513631 13 C s 98 4.191699 4 C px 184 -4.202149 7 C s 188 -3.615334 7 C s 102 3.401937 4 C px 103 3.415758 4 C py Vector 152 Occ=0.000000D+00 E= 6.120005D-01 MO Center= -9.6D-01, 6.3D-01, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.320197 7 C s 184 -14.892068 7 C s 362 -10.199942 13 C s 39 -7.971535 2 C s 275 7.390597 10 C s 101 -7.278576 4 C s 98 5.851370 4 C px 43 -5.512613 2 C s 41 -5.108649 2 C py 72 4.372527 3 F s Vector 153 Occ=0.000000D+00 E= 6.277411D-01 MO Center= 1.2D-01, -3.2D-01, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.088215 10 C s 275 17.157481 10 C s 184 -10.319854 7 C s 358 10.085150 13 C s 43 -7.419410 2 C s 97 -7.249664 4 C s 361 5.280034 13 C pz 39 -5.050758 2 C s 188 -4.834841 7 C s 273 -4.642955 10 C py Vector 154 Occ=0.000000D+00 E= 6.323618D-01 MO Center= -5.9D-01, 4.4D-01, 6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.826423 4 C s 188 -14.632829 7 C s 184 -10.523577 7 C s 101 8.208482 4 C s 93 -5.220908 4 C s 275 4.943041 10 C s 271 4.770505 10 C s 391 4.180586 14 F s 43 4.067947 2 C s 14 -3.988008 1 F s Vector 155 Occ=0.000000D+00 E= 6.411796D-01 MO Center= 3.0D-01, -5.7D-01, 1.1D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.594425 13 C s 101 -8.220420 4 C s 39 7.960528 2 C s 275 7.368154 10 C s 97 6.864513 4 C s 354 -5.878246 13 C s 420 -5.179729 15 F s 43 4.724406 2 C s 99 -3.755690 4 C py 449 -3.569589 16 F s Vector 156 Occ=0.000000D+00 E= 6.501594D-01 MO Center= 4.5D-01, 6.9D-02, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.457038 13 C s 101 -10.944353 4 C s 97 10.302144 4 C s 184 -9.359547 7 C s 275 7.720605 10 C s 271 -7.314094 10 C s 274 -6.844021 10 C pz 188 5.986182 7 C s 185 -5.850530 7 C px 362 -5.183681 13 C s Vector 157 Occ=0.000000D+00 E= 6.559960D-01 MO Center= 4.4D-02, -3.3D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.345416 7 C s 188 6.873060 7 C s 275 5.449497 10 C s 189 -4.463723 7 C px 362 -4.123028 13 C s 358 3.780898 13 C s 130 -3.688589 5 F s 72 3.645142 3 F s 43 -3.463092 2 C s 246 -3.457403 9 F s Vector 158 Occ=0.000000D+00 E= 6.720638D-01 MO Center= 1.7D-01, -2.7D-01, -2.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.956333 7 C s 188 -12.936559 7 C s 275 11.898444 10 C s 101 11.741002 4 C s 271 -11.209894 10 C s 39 -10.130992 2 C s 358 9.429108 13 C s 43 -7.635070 2 C s 362 -5.762739 13 C s 180 -5.394814 7 C s Vector 159 Occ=0.000000D+00 E= 6.762229D-01 MO Center= -1.6D-01, 4.3D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.535309 10 C s 39 12.373672 2 C s 97 -9.184347 4 C s 101 -6.497129 4 C s 275 5.869412 10 C s 14 -5.666031 1 F s 184 5.317820 7 C s 159 4.495951 6 F s 267 -4.178286 10 C s 304 -3.702060 11 F s Vector 160 Occ=0.000000D+00 E= 6.876819D-01 MO Center= -2.0D-01, 3.5D-01, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.918050 2 C s 275 16.615666 10 C s 358 15.859694 13 C s 101 15.725858 4 C s 184 10.873706 7 C s 271 -9.614327 10 C s 97 -8.938463 4 C s 362 -8.818331 13 C s 43 -7.073598 2 C s 188 -6.797004 7 C s Vector 161 Occ=0.000000D+00 E= 6.978919D-01 MO Center= 2.6D-01, -2.9D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 30.747033 7 C s 97 21.582739 4 C s 271 20.631634 10 C s 184 -11.144236 7 C s 362 -10.216233 13 C s 304 -8.683246 11 F s 333 -7.994079 12 F s 358 -7.879079 13 C s 101 -7.344505 4 C s 159 -6.265081 6 F s Vector 162 Occ=0.000000D+00 E= 7.108907D-01 MO Center= -1.8D-01, 1.4D-01, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.151934 4 C s 358 -18.128094 13 C s 275 -13.189556 10 C s 43 -10.483531 2 C s 271 8.393822 10 C s 97 6.386932 4 C s 159 -5.667448 6 F s 420 5.564145 15 F s 103 4.576799 4 C py 354 4.282642 13 C s Vector 163 Occ=0.000000D+00 E= 7.293556D-01 MO Center= 2.3D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -15.505026 10 C s 275 15.255040 10 C s 97 14.872755 4 C s 362 -9.202120 13 C s 39 -7.724363 2 C s 188 -6.820446 7 C s 333 5.982278 12 F s 43 4.334938 2 C s 184 4.356410 7 C s 217 -4.091739 8 F s Vector 164 Occ=0.000000D+00 E= 7.534405D-01 MO Center= 3.9D-01, -1.3D-01, 6.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.522476 7 C s 275 -19.912511 10 C s 39 13.401783 2 C s 101 -13.416374 4 C s 43 7.867900 2 C s 184 -7.747450 7 C s 271 -5.414893 10 C s 360 5.362325 13 C py 391 4.900080 14 F s 246 4.568870 9 F s Vector 165 Occ=0.000000D+00 E= 7.664834D-01 MO Center= -2.5D-01, -1.8D-01, -1.0D-04, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.347160 7 C s 101 16.346765 4 C s 39 -15.990343 2 C s 188 -12.777000 7 C s 358 -12.440042 13 C s 275 11.927693 10 C s 43 -8.116276 2 C s 217 -5.501236 8 F s 180 -5.436472 7 C s 362 -4.845569 13 C s Vector 166 Occ=0.000000D+00 E= 7.858377D-01 MO Center= -9.6D-01, 6.0D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 15.810168 13 C s 275 -12.151027 10 C s 39 -11.864308 2 C s 188 11.444103 7 C s 271 -10.705278 10 C s 184 7.628255 7 C s 101 -7.338229 4 C s 97 6.659174 4 C s 362 6.243986 13 C s 14 6.150446 1 F s Vector 167 Occ=0.000000D+00 E= 7.991597D-01 MO Center= -2.5D-01, 2.0D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.046965 4 C s 271 -21.969757 10 C s 39 -20.459952 2 C s 358 17.472012 13 C s 275 7.754882 10 C s 93 -5.632923 4 C s 99 5.017568 4 C py 267 4.795515 10 C s 185 4.259615 7 C px 333 4.094087 12 F s Vector 168 Occ=0.000000D+00 E= 8.097266D-01 MO Center= 5.7D-01, 9.8D-02, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.526191 2 C s 271 7.442637 10 C s 275 6.082061 10 C s 362 -5.028227 13 C s 184 -4.201153 7 C s 14 -4.123994 1 F s 186 -3.904710 7 C py 35 -3.841641 2 C s 101 3.479382 4 C s 449 2.895027 16 F s Vector 169 Occ=0.000000D+00 E= 8.263741D-01 MO Center= -8.7D-02, -4.8D-01, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.922632 7 C s 271 -14.360589 10 C s 97 -10.595807 4 C s 101 -8.059419 4 C s 43 7.873310 2 C s 180 -5.597810 7 C s 187 5.357250 7 C pz 358 -5.100116 13 C s 449 4.921218 16 F s 359 4.717924 13 C px Vector 170 Occ=0.000000D+00 E= 8.876234D-01 MO Center= -3.1D-01, 1.6D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.922461 4 C s 275 -6.443431 10 C s 188 -4.057680 7 C s 130 -3.822931 5 F s 185 -3.729819 7 C px 189 3.350353 7 C px 102 3.046133 4 C px 333 2.877512 12 F s 100 2.850715 4 C pz 273 -2.724575 10 C py Vector 171 Occ=0.000000D+00 E= 9.146246D-01 MO Center= -3.2D-01, 1.4D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.806437 10 C s 97 -11.136834 4 C s 186 -7.607874 7 C py 358 -6.508898 13 C s 100 -5.864168 4 C pz 39 5.588625 2 C s 246 4.914514 9 F s 273 4.744517 10 C py 130 4.447118 5 F s 217 -4.191732 8 F s Vector 172 Occ=0.000000D+00 E= 9.720231D-01 MO Center= -6.7D-01, 3.4D-01, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.849513 2 C s 271 7.087759 10 C s 275 5.154928 10 C s 40 4.722901 2 C px 333 -3.614051 12 F s 98 -3.574009 4 C px 362 -3.530771 13 C s 101 3.504517 4 C s 273 3.030658 10 C py 35 -2.835687 2 C s Vector 173 Occ=0.000000D+00 E= 9.814709D-01 MO Center= -5.1D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.990591 7 C s 275 -6.901185 10 C s 358 -5.689196 13 C s 271 4.574296 10 C s 362 4.034728 13 C s 304 -3.130885 11 F s 100 -3.082855 4 C pz 187 2.751246 7 C pz 272 2.327756 10 C px 360 2.228770 13 C py Vector 174 Occ=0.000000D+00 E= 9.976270D-01 MO Center= -7.4D-01, 2.7D-01, -5.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.329590 10 C s 362 -4.614516 13 C s 101 4.262325 4 C s 100 3.764183 4 C pz 159 3.620938 6 F s 186 -3.617018 7 C py 188 -3.608355 7 C s 97 2.731475 4 C s 184 -2.282477 7 C s 420 2.276001 15 F s Vector 175 Occ=0.000000D+00 E= 1.027040D+00 MO Center= 7.9D-02, -7.8D-02, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.052202 2 C s 358 -8.065470 13 C s 97 -7.794499 4 C s 272 -5.511070 10 C px 271 5.156692 10 C s 275 4.138735 10 C s 362 -4.075521 13 C s 99 -3.744308 4 C py 359 3.152105 13 C px 449 2.759630 16 F s Vector 176 Occ=0.000000D+00 E= 1.028973D+00 MO Center= -3.6D-01, 2.3D-01, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.345005 7 C s 184 7.074374 7 C s 101 -6.696555 4 C s 362 -6.097307 13 C s 97 -4.965190 4 C s 185 -3.991576 7 C px 272 3.590847 10 C px 98 -3.291976 4 C px 275 3.300695 10 C s 358 -3.283414 13 C s Vector 177 Occ=0.000000D+00 E= 1.059676D+00 MO Center= 3.7D-02, -1.2D-02, 3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.471917 2 C s 101 -6.692770 4 C s 185 -4.756141 7 C px 360 4.156105 13 C py 97 -3.929827 4 C s 186 -3.525822 7 C py 246 3.333788 9 F s 420 -3.349189 15 F s 274 -3.240423 10 C pz 98 -3.045870 4 C px Vector 178 Occ=0.000000D+00 E= 1.077789D+00 MO Center= -8.0D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.623591 4 C s 188 -11.206891 7 C s 184 -6.648309 7 C s 97 4.833845 4 C s 100 4.502066 4 C pz 43 -4.086951 2 C s 39 -3.986000 2 C s 273 3.745493 10 C py 42 -3.379881 2 C pz 362 3.087973 13 C s Vector 179 Occ=0.000000D+00 E= 1.110219D+00 MO Center= -5.5D-01, 1.2D-01, -8.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.901557 7 C s 271 -7.639794 10 C s 275 -6.335153 10 C s 188 4.845710 7 C s 358 4.494087 13 C s 359 -3.859372 13 C px 449 -3.722695 16 F s 272 3.624808 10 C px 101 -3.541494 4 C s 97 -3.424401 4 C s Vector 180 Occ=0.000000D+00 E= 1.135782D+00 MO Center= 1.3D-02, 6.4D-02, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.970701 4 C s 275 -9.169244 10 C s 97 8.283946 4 C s 271 -6.733090 10 C s 43 -5.493963 2 C s 39 -5.292161 2 C s 186 -4.599041 7 C py 99 4.082615 4 C py 217 -3.409555 8 F s 41 3.336194 2 C py Vector 181 Occ=0.000000D+00 E= 1.146869D+00 MO Center= -5.0D-01, 1.3D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 3.944672 7 C pz 42 -3.152405 2 C pz 275 -2.921438 10 C s 360 -2.898071 13 C py 246 2.638745 9 F s 43 2.604166 2 C s 72 -2.609456 3 F s 39 2.305916 2 C s 362 2.311051 13 C s 449 2.296347 16 F s Vector 182 Occ=0.000000D+00 E= 1.178792D+00 MO Center= -7.1D-01, 3.5D-01, -3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.880572 7 C s 271 -8.834764 10 C s 358 5.208992 13 C s 184 3.786517 7 C s 272 3.455500 10 C px 14 3.419123 1 F s 361 -3.337810 13 C pz 101 -2.949363 4 C s 275 -2.893310 10 C s 42 -2.506211 2 C pz Vector 183 Occ=0.000000D+00 E= 1.190386D+00 MO Center= -4.9D-01, 3.0D-01, 1.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.662450 4 C s 271 9.366951 10 C s 188 -8.651679 7 C s 184 -6.728408 7 C s 358 -5.540079 13 C s 361 4.223434 13 C pz 43 -3.999351 2 C s 42 -3.904478 2 C pz 275 3.266396 10 C s 14 3.181459 1 F s Vector 184 Occ=0.000000D+00 E= 1.205238D+00 MO Center= -3.2D-01, 1.1D-01, -3.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.436800 7 C s 271 -6.004612 10 C s 188 4.746846 7 C s 97 -3.985726 4 C s 39 3.723796 2 C s 358 3.579380 13 C s 187 3.201669 7 C pz 41 -3.024580 2 C py 361 -2.081183 13 C pz 190 2.055016 7 C py Vector 185 Occ=0.000000D+00 E= 1.218673D+00 MO Center= -6.3D-01, 3.9D-01, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.675121 2 C py 271 -5.188273 10 C s 39 -4.504837 2 C s 98 -4.142447 4 C px 184 3.766979 7 C s 99 2.619639 4 C py 10 -2.449687 1 F s 186 2.321026 7 C py 101 -2.266737 4 C s 359 2.269546 13 C px Vector 186 Occ=0.000000D+00 E= 1.243446D+00 MO Center= -7.6D-02, -1.3D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.477309 13 C s 39 5.786421 2 C s 271 -5.785294 10 C s 361 -4.971579 13 C pz 274 -4.186365 10 C pz 184 4.062017 7 C s 43 3.797827 2 C s 99 -3.056006 4 C py 101 -2.593552 4 C s 372 -2.557267 13 C dxx Vector 187 Occ=0.000000D+00 E= 1.255639D+00 MO Center= 2.9D-01, 9.1D-02, 2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.844241 13 C s 98 3.224592 4 C px 39 3.167214 2 C s 449 -2.801322 16 F s 101 -2.462950 4 C s 275 2.337618 10 C s 359 -2.141293 13 C px 185 1.986809 7 C px 180 -1.949267 7 C s 272 -1.930205 10 C px Vector 188 Occ=0.000000D+00 E= 1.259966D+00 MO Center= -2.8D-02, 1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.584821 4 C s 188 3.985256 7 C s 184 -3.754549 7 C s 14 3.095829 1 F s 101 -2.973175 4 C s 39 -2.941364 2 C s 333 -2.938693 12 F s 273 2.817294 10 C py 391 2.458056 14 F s 42 -2.310586 2 C pz Vector 189 Occ=0.000000D+00 E= 1.265516D+00 MO Center= 1.5D-01, 2.7D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.171242 7 C s 271 -13.051256 10 C s 97 -8.919298 4 C s 101 5.848833 4 C s 267 4.722009 10 C s 180 -3.961936 7 C s 288 3.609158 10 C dyy 43 -3.551724 2 C s 285 3.160678 10 C dxx 290 3.084414 10 C dzz Vector 190 Occ=0.000000D+00 E= 1.286603D+00 MO Center= -6.1D-02, -1.9D-01, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.961004 7 C s 97 3.692672 4 C s 43 3.323591 2 C s 14 3.061812 1 F s 39 -2.820629 2 C s 304 -2.417140 11 F s 242 -2.343526 9 F s 180 2.104725 7 C s 188 -2.089990 7 C s 101 -2.008219 4 C s Vector 191 Occ=0.000000D+00 E= 1.294658D+00 MO Center= -5.4D-02, -5.8D-02, -4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.835934 4 C s 275 3.816947 10 C s 97 -3.340081 4 C s 188 -3.020034 7 C s 72 -2.937401 3 F s 362 -2.826841 13 C s 159 -2.596856 6 F s 100 -2.303851 4 C pz 42 -2.129132 2 C pz 272 -2.060030 10 C px Vector 192 Occ=0.000000D+00 E= 1.299829D+00 MO Center= 7.0D-01, 8.9D-02, 7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.259816 10 C s 43 -6.063782 2 C s 101 6.074246 4 C s 362 -5.597558 13 C s 420 3.214264 15 F s 184 -2.704728 7 C s 188 -2.703769 7 C s 97 -2.565986 4 C s 186 -2.484997 7 C py 217 -2.393764 8 F s Vector 193 Occ=0.000000D+00 E= 1.310627D+00 MO Center= 1.6D-01, -2.2D-01, -5.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.516895 10 C s 391 2.424422 14 F s 98 -2.252213 4 C px 72 2.203931 3 F s 185 -2.214411 7 C px 101 2.161341 4 C s 97 2.026587 4 C s 449 -1.954166 16 F s 242 1.787304 9 F s 199 -1.721715 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.315656D+00 MO Center= 2.8D-01, -6.7D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.426572 10 C s 362 -8.399382 13 C s 43 -4.772445 2 C s 358 3.973893 13 C s 101 3.671949 4 C s 184 -3.529926 7 C s 246 -2.957392 9 F s 271 -2.571475 10 C s 203 2.399746 7 C dzz 365 2.318874 13 C pz Vector 195 Occ=0.000000D+00 E= 1.321447D+00 MO Center= -3.0D-01, 4.8D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.563440 10 C s 188 -4.629565 7 C s 358 -4.198510 13 C s 97 -4.024682 4 C s 43 3.391060 2 C s 329 -3.381385 12 F s 362 2.968111 13 C s 274 2.617514 10 C pz 184 2.468562 7 C s 101 -2.302963 4 C s Vector 196 Occ=0.000000D+00 E= 1.324064D+00 MO Center= -2.2D-01, -1.2D-01, -6.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.661006 4 C px 185 3.292128 7 C px 188 3.293266 7 C s 217 -3.044711 8 F s 184 -2.885790 7 C s 39 2.262632 2 C s 68 2.231808 3 F s 274 2.003878 10 C pz 420 -1.977467 15 F s 187 1.781224 7 C pz Vector 197 Occ=0.000000D+00 E= 1.332640D+00 MO Center= 3.1D-01, 1.0D-01, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.261271 2 C s 101 -8.936070 4 C s 39 -4.373793 2 C s 188 -3.867226 7 C s 184 3.593877 7 C s 159 2.703990 6 F s 275 2.668878 10 C s 103 -2.488444 4 C py 416 -2.383115 15 F s 97 -2.321088 4 C s Vector 198 Occ=0.000000D+00 E= 1.342140D+00 MO Center= 1.2D-01, -1.3D-02, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.297470 4 C s 184 9.792076 7 C s 97 -8.969565 4 C s 188 -6.197171 7 C s 358 -5.385408 13 C s 43 -4.267310 2 C s 93 2.703892 4 C s 98 -2.476779 4 C px 180 -2.399451 7 C s 116 2.282318 4 C dzz Vector 199 Occ=0.000000D+00 E= 1.343558D+00 MO Center= -1.3D-01, 8.6D-02, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.666834 13 C s 97 7.176398 4 C s 188 -6.972777 7 C s 39 -6.155834 2 C s 101 5.799502 4 C s 271 -5.580115 10 C s 43 -4.773173 2 C s 449 -3.701892 16 F s 278 -3.544869 10 C pz 275 -3.220451 10 C s Vector 200 Occ=0.000000D+00 E= 1.349960D+00 MO Center= -5.9D-01, -4.1D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.054496 10 C s 275 -6.351974 10 C s 101 6.001176 4 C s 97 -3.081777 4 C s 43 -2.884220 2 C s 362 2.250737 13 C s 267 -2.218915 10 C s 242 2.193902 9 F s 184 -2.047285 7 C s 416 1.957418 15 F s Vector 201 Occ=0.000000D+00 E= 1.355716D+00 MO Center= 1.6D-01, 6.6D-02, 2.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.682487 7 C s 184 -7.698653 7 C s 275 -6.218322 10 C s 271 5.420848 10 C s 362 -3.596763 13 C s 97 3.426014 4 C s 274 -3.306185 10 C pz 278 2.910322 10 C pz 43 -2.885451 2 C s 187 -2.673992 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359490D+00 MO Center= -1.8D-01, -4.7D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.726303 7 C s 362 -5.975189 13 C s 101 -5.422095 4 C s 43 4.143847 2 C s 39 3.943472 2 C s 213 3.418440 8 F s 217 -3.336262 8 F s 271 2.803705 10 C s 191 2.632378 7 C pz 391 2.346235 14 F s Vector 203 Occ=0.000000D+00 E= 1.365633D+00 MO Center= 1.2D-01, 9.0D-02, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.042893 2 C s 101 -10.360120 4 C s 362 -9.055763 13 C s 275 8.568629 10 C s 103 -4.596802 4 C py 278 3.225301 10 C pz 45 -2.852690 2 C py 188 -2.847496 7 C s 387 -2.749775 14 F s 391 2.613082 14 F s Vector 204 Occ=0.000000D+00 E= 1.372453D+00 MO Center= 1.5D-02, 9.9D-02, 5.4D-04, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.859108 4 C s 188 -9.654140 7 C s 275 9.470004 10 C s 362 -7.630217 13 C s 43 -6.322533 2 C s 97 -4.614473 4 C s 184 3.740198 7 C s 271 -3.315951 10 C s 189 3.073929 7 C px 39 -2.953393 2 C s Vector 205 Occ=0.000000D+00 E= 1.379335D+00 MO Center= 3.9D-01, 3.2D-02, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 19.497881 10 C s 101 -8.386823 4 C s 188 -6.695156 7 C s 189 -4.591215 7 C px 271 -3.879818 10 C s 191 -3.579731 7 C pz 276 -3.082486 10 C px 97 3.048472 4 C s 278 -2.947810 10 C pz 102 -2.381085 4 C px Vector 206 Occ=0.000000D+00 E= 1.384549D+00 MO Center= 4.5D-01, -2.7D-01, 5.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.577289 10 C s 188 -6.898215 7 C s 362 -5.677528 13 C s 43 4.985482 2 C s 358 -3.389239 13 C s 300 3.333056 11 F s 387 2.264634 14 F s 97 -2.176445 4 C s 272 -2.172202 10 C px 271 -2.086169 10 C s Vector 207 Occ=0.000000D+00 E= 1.387141D+00 MO Center= -2.6D-02, 2.7D-01, 6.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.844834 4 C s 362 -4.475209 13 C s 188 -4.265432 7 C s 184 3.928400 7 C s 358 3.486887 13 C s 97 2.695010 4 C s 43 -2.465365 2 C s 189 2.429357 7 C px 126 2.308019 5 F s 10 -2.160920 1 F s Vector 208 Occ=0.000000D+00 E= 1.391959D+00 MO Center= 2.1D-03, 4.1D-01, -5.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.479799 7 C s 275 -15.558048 10 C s 101 -9.005695 4 C s 362 6.734134 13 C s 39 -5.362002 2 C s 97 4.402895 4 C s 102 -3.911333 4 C px 300 -3.291023 11 F s 43 -3.236169 2 C s 14 2.289170 1 F s Vector 209 Occ=0.000000D+00 E= 1.396169D+00 MO Center= -7.7D-02, -2.8D-01, 8.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.467438 7 C s 101 -11.129653 4 C s 184 7.355751 7 C s 358 -7.074681 13 C s 275 -3.611930 10 C s 274 3.506340 10 C pz 102 -3.099017 4 C px 445 2.711470 16 F s 278 2.696073 10 C pz 189 -2.228022 7 C px Vector 210 Occ=0.000000D+00 E= 1.409113D+00 MO Center= 1.8D-01, 1.1D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.735878 4 C s 275 -17.556812 10 C s 362 6.807046 13 C s 189 6.014162 7 C px 358 -5.053994 13 C s 271 5.019534 10 C s 184 -4.657324 7 C s 43 -4.403930 2 C s 191 3.911943 7 C pz 277 3.863275 10 C py Vector 211 Occ=0.000000D+00 E= 1.413287D+00 MO Center= -4.8D-01, 9.5D-01, -2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.635877 2 C s 43 -4.924300 2 C s 362 -4.493304 13 C s 275 4.210730 10 C s 188 3.629489 7 C s 97 -3.142989 4 C s 416 -3.074575 15 F s 10 -3.029611 1 F s 14 3.031623 1 F s 99 -2.463467 4 C py Vector 212 Occ=0.000000D+00 E= 1.419618D+00 MO Center= 7.8D-01, -2.1D-01, 4.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.950557 7 C s 275 -17.395434 10 C s 362 4.910667 13 C s 101 -3.911216 4 C s 191 3.439138 7 C pz 278 2.560488 10 C pz 276 2.383583 10 C px 277 2.391462 10 C py 271 -2.225301 10 C s 155 1.636070 6 F s Vector 213 Occ=0.000000D+00 E= 1.426445D+00 MO Center= -2.3D-02, -4.3D-01, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.944080 10 C s 362 -8.848344 13 C s 271 -4.762634 10 C s 43 4.663918 2 C s 188 -4.673752 7 C s 278 4.360615 10 C pz 358 4.328589 13 C s 97 3.818867 4 C s 213 -2.882681 8 F s 103 -2.755158 4 C py Vector 214 Occ=0.000000D+00 E= 1.430662D+00 MO Center= -3.8D-01, 5.8D-02, -1.2D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.216183 7 C s 101 -20.811758 4 C s 275 -20.869698 10 C s 102 -4.788229 4 C px 278 4.466348 10 C pz 190 4.303612 7 C py 191 4.268522 7 C pz 43 4.228961 2 C s 246 -4.065783 9 F s 276 3.193962 10 C px Vector 215 Occ=0.000000D+00 E= 1.437267D+00 MO Center= 3.3D-01, -2.4D-01, 2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.504544 7 C s 101 -13.185396 4 C s 358 -5.787954 13 C s 97 5.579937 4 C s 43 4.846568 2 C s 362 -3.711525 13 C s 271 -3.646730 10 C s 361 -2.998526 13 C pz 275 -2.383282 10 C s 416 2.383170 15 F s Vector 216 Occ=0.000000D+00 E= 1.443199D+00 MO Center= -5.8D-01, 2.0D-01, 2.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.164866 7 C s 43 -9.216132 2 C s 184 -5.831258 7 C s 39 -4.576338 2 C s 103 4.005290 4 C py 189 -3.416926 7 C px 360 -3.185154 13 C py 99 -3.117686 4 C py 41 -2.665659 2 C py 102 -2.665862 4 C px Vector 217 Occ=0.000000D+00 E= 1.458967D+00 MO Center= -1.4D-01, 1.5D-01, 7.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.095912 2 C s 101 -5.897949 4 C s 188 4.402237 7 C s 271 4.142557 10 C s 72 -2.957376 3 F s 362 2.902039 13 C s 387 2.749356 14 F s 333 -2.576700 12 F s 97 -2.451141 4 C s 184 -2.432253 7 C s Vector 218 Occ=0.000000D+00 E= 1.464853D+00 MO Center= 9.7D-02, 3.5D-01, -8.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.436117 13 C s 188 -8.405905 7 C s 275 -7.679413 10 C s 271 7.534766 10 C s 43 6.409360 2 C s 278 -3.963853 10 C pz 365 -2.677492 13 C pz 101 -2.614615 4 C s 449 -2.481505 16 F s 130 2.377815 5 F s Vector 219 Occ=0.000000D+00 E= 1.466703D+00 MO Center= 3.5D-02, 4.3D-02, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.729043 4 C s 188 -8.533404 7 C s 39 -5.869918 2 C s 97 4.700832 4 C s 189 3.800486 7 C px 43 -3.228450 2 C s 126 3.168159 5 F s 130 -2.978733 5 F s 102 2.643262 4 C px 274 -2.640485 10 C pz Vector 220 Occ=0.000000D+00 E= 1.482498D+00 MO Center= -4.5D-01, 3.6D-01, -2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.156977 10 C s 101 7.787535 4 C s 362 -6.803241 13 C s 184 -6.487651 7 C s 130 -4.281590 5 F s 333 -3.717843 12 F s 358 3.673927 13 C s 43 -3.403935 2 C s 159 -3.314469 6 F s 329 3.211475 12 F s Vector 221 Occ=0.000000D+00 E= 1.487937D+00 MO Center= 1.2D-01, -2.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.027035 4 C s 358 5.523495 13 C s 362 -4.076696 13 C s 271 -3.814457 10 C s 188 3.568398 7 C s 246 -3.252360 9 F s 387 -2.974024 14 F s 184 -2.841578 7 C s 274 -2.686958 10 C pz 191 2.588927 7 C pz Vector 222 Occ=0.000000D+00 E= 1.497978D+00 MO Center= -3.7D-01, 1.8D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.579765 10 C s 43 -6.123340 2 C s 362 -5.913054 13 C s 101 -4.505893 4 C s 39 -3.890550 2 C s 97 -3.756295 4 C s 358 -3.662431 13 C s 271 3.442160 10 C s 68 -3.160008 3 F s 188 3.118998 7 C s Vector 223 Occ=0.000000D+00 E= 1.501419D+00 MO Center= -3.9D-02, 5.1D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.459005 10 C s 101 -13.511309 4 C s 362 -10.555977 13 C s 39 8.987415 2 C s 43 6.799576 2 C s 304 -4.967330 11 F s 185 4.747489 7 C px 97 4.439691 4 C s 276 -4.426372 10 C px 333 -3.989100 12 F s Vector 224 Occ=0.000000D+00 E= 1.509963D+00 MO Center= 3.4D-01, -2.5D-01, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.020756 13 C s 188 8.531080 7 C s 275 -6.799200 10 C s 420 -4.132592 15 F s 391 -3.964323 14 F s 354 -3.588490 13 C s 359 3.560774 13 C px 184 3.295363 7 C s 39 3.273924 2 C s 445 3.101742 16 F s Vector 225 Occ=0.000000D+00 E= 1.516965D+00 MO Center= -6.7D-01, -1.9D-01, -4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.980793 4 C s 43 -10.779532 2 C s 358 8.344878 13 C s 39 6.020631 2 C s 362 -4.694082 13 C s 130 -4.140246 5 F s 217 -4.053865 8 F s 72 -3.208551 3 F s 449 -3.173046 16 F s 102 3.093385 4 C px Vector 226 Occ=0.000000D+00 E= 1.541254D+00 MO Center= 1.5D-01, -1.4D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.208182 10 C s 101 -12.240294 4 C s 362 -6.875249 13 C s 271 6.010311 10 C s 358 5.150412 13 C s 97 -4.678845 4 C s 43 4.168961 2 C s 189 -3.982163 7 C px 391 -3.766005 14 F s 130 3.527544 5 F s Vector 227 Occ=0.000000D+00 E= 1.542454D+00 MO Center= -1.0D-01, 3.0D-01, -3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.809102 4 C s 275 16.696696 10 C s 188 -14.267888 7 C s 43 -13.945781 2 C s 362 -9.331943 13 C s 97 -8.065136 4 C s 358 -6.678469 13 C s 184 6.216349 7 C s 333 -5.467138 12 F s 130 -4.804132 5 F s Vector 228 Occ=0.000000D+00 E= 1.545333D+00 MO Center= -3.4D-01, 7.6D-02, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.325948 10 C s 188 -13.472651 7 C s 101 9.276908 4 C s 271 -8.288848 10 C s 358 7.551326 13 C s 39 -7.376020 2 C s 184 6.778650 7 C s 362 -5.957645 13 C s 43 -4.253241 2 C s 97 4.063462 4 C s Vector 229 Occ=0.000000D+00 E= 1.557073D+00 MO Center= 4.0D-01, -3.1D-02, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.840093 7 C s 362 -6.230333 13 C s 275 4.910796 10 C s 271 -4.866263 10 C s 184 -4.251244 7 C s 97 -3.581550 4 C s 43 -3.552335 2 C s 217 -2.543390 8 F s 290 2.418243 10 C dzz 40 2.197714 2 C px Vector 230 Occ=0.000000D+00 E= 1.581573D+00 MO Center= -5.5D-01, 2.3D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -16.478171 4 C s 39 15.683412 2 C s 43 12.516698 2 C s 246 4.548237 9 F s 35 -4.087233 2 C s 97 3.806679 4 C s 275 3.748395 10 C s 358 -3.426638 13 C s 58 -3.365231 2 C dzz 103 -3.333666 4 C py Vector 231 Occ=0.000000D+00 E= 1.583286D+00 MO Center= -3.3D-01, -2.0D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.002312 4 C s 358 -10.652014 13 C s 271 -7.004869 10 C s 97 6.122567 4 C s 43 -6.047896 2 C s 188 -4.592581 7 C s 39 4.486309 2 C s 275 -3.961740 10 C s 184 3.849536 7 C s 333 3.611971 12 F s Vector 232 Occ=0.000000D+00 E= 1.590736D+00 MO Center= 4.5D-01, -2.5D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.481868 7 C s 101 -12.078074 4 C s 362 -10.164267 13 C s 275 8.780793 10 C s 217 -6.302929 8 F s 184 6.234136 7 C s 333 -5.507899 12 F s 246 -5.177616 9 F s 39 4.925982 2 C s 271 4.558589 10 C s Vector 233 Occ=0.000000D+00 E= 1.609221D+00 MO Center= -5.0D-03, -1.7D-01, -3.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.893676 10 C s 97 -9.575143 4 C s 43 -5.486876 2 C s 358 4.725220 13 C s 188 4.584815 7 C s 184 -4.527537 7 C s 333 -3.830735 12 F s 275 -3.715241 10 C s 362 3.052431 13 C s 101 2.730335 4 C s Vector 234 Occ=0.000000D+00 E= 1.616529D+00 MO Center= -2.3D-01, 7.8D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.596718 4 C s 271 -13.632556 10 C s 275 -11.432354 10 C s 358 -10.669861 13 C s 101 9.513369 4 C s 333 4.640967 12 F s 43 -4.553779 2 C s 187 4.183685 7 C pz 93 -4.109973 4 C s 130 -3.967301 5 F s Vector 235 Occ=0.000000D+00 E= 1.623984D+00 MO Center= 1.1D-01, -3.8D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.056786 7 C s 101 9.979694 4 C s 39 -8.021760 2 C s 180 -7.691722 7 C s 43 -7.283769 2 C s 275 6.118326 10 C s 198 -6.059513 7 C dxx 358 -5.978335 13 C s 246 -5.926352 9 F s 217 -5.440127 8 F s Vector 236 Occ=0.000000D+00 E= 1.646392D+00 MO Center= 4.7D-01, 1.0D-01, 7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 21.495682 13 C s 271 -12.052556 10 C s 97 11.254676 4 C s 101 8.279828 4 C s 43 -6.562522 2 C s 39 6.119366 2 C s 275 -5.723221 10 C s 354 -4.865668 13 C s 362 4.336524 13 C s 375 -3.982740 13 C dyy Vector 237 Occ=0.000000D+00 E= 1.665175D+00 MO Center= 4.5D-01, 5.3D-02, 9.6D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.930610 7 C s 188 13.083568 7 C s 101 -10.252978 4 C s 358 -7.872042 13 C s 275 -6.173474 10 C s 97 -6.095395 4 C s 43 4.826832 2 C s 180 -4.815986 7 C s 203 -3.991107 7 C dzz 39 -3.610708 2 C s Vector 238 Occ=0.000000D+00 E= 1.665823D+00 MO Center= -1.7D-02, -3.2D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.622356 7 C s 275 -9.877926 10 C s 358 -9.572506 13 C s 188 7.861548 7 C s 39 -6.883216 2 C s 97 -6.640349 4 C s 271 -6.619771 10 C s 362 5.100546 13 C s 180 -4.439805 7 C s 201 -4.119636 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694260D+00 MO Center= -2.5D-03, -1.7D-01, 1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 27.030230 10 C s 358 -20.207240 13 C s 97 19.829417 4 C s 101 9.264525 4 C s 39 -8.681436 2 C s 275 7.250716 10 C s 267 -6.625800 10 C s 184 -5.848253 7 C s 159 -5.406124 6 F s 362 -5.221879 13 C s Vector 240 Occ=0.000000D+00 E= 1.710307D+00 MO Center= -1.4D-01, 3.3D-01, -1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.728056 2 C s 97 -13.540253 4 C s 358 -10.278776 13 C s 43 6.028997 2 C s 35 -4.966198 2 C s 272 -4.919643 10 C px 40 4.760275 2 C px 188 -4.628460 7 C s 186 -4.497736 7 C py 184 -4.414659 7 C s Vector 241 Occ=0.000000D+00 E= 1.750197D+00 MO Center= -2.1D-01, 3.6D-02, -3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -19.282300 4 C s 39 19.041324 2 C s 271 13.526087 10 C s 101 9.504456 4 C s 358 -8.231845 13 C s 275 -7.579861 10 C s 35 -6.049276 2 C s 93 5.024946 4 C s 53 -4.554832 2 C dxx 56 -3.699146 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.771287D+00 MO Center= 9.7D-02, -3.1D-01, 1.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.387061 7 C s 271 -13.249465 10 C s 358 11.556530 13 C s 97 -10.606700 4 C s 188 -10.414306 7 C s 275 5.562332 10 C s 180 -5.488969 7 C s 198 -3.960619 7 C dxx 213 -3.939862 8 F s 203 -3.664656 7 C dzz Vector 243 Occ=0.000000D+00 E= 1.792873D+00 MO Center= -1.9D-01, 2.7D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.228975 10 C s 184 -4.521255 7 C s 242 3.198253 9 F s 126 -3.065049 5 F s 304 -3.066630 11 F s 100 2.796210 4 C pz 213 -2.713605 8 F s 267 -2.721052 10 C s 387 -2.690510 14 F s 288 -2.487549 10 C dyy Vector 244 Occ=0.000000D+00 E= 1.829381D+00 MO Center= -2.1D-01, 4.0D-01, 5.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.755184 2 C s 271 6.395539 10 C s 97 5.466310 4 C s 184 4.744844 7 C s 242 -3.377383 9 F s 445 -3.092191 16 F s 187 -2.809204 7 C pz 329 -2.580869 12 F s 10 -2.507426 1 F s 68 -2.436044 3 F s Vector 245 Occ=0.000000D+00 E= 1.958161D+00 MO Center= 1.2D-02, -1.4D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.769121 7 C s 275 -4.787329 10 C s 97 -3.710918 4 C s 39 2.832022 2 C s 101 -2.677411 4 C s 358 -2.232398 13 C s 449 1.385225 16 F s 276 1.056899 10 C px 271 0.980815 10 C s 191 0.970918 7 C pz Vector 246 Occ=0.000000D+00 E= 1.975611D+00 MO Center= 6.2D-01, -5.7D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.555406 4 C s 39 -4.197403 2 C s 184 -3.084926 7 C s 275 2.217143 10 C s 362 -2.005064 13 C s 188 1.956547 7 C s 271 1.770143 10 C s 43 -1.302804 2 C s 185 1.281481 7 C px 93 -1.153174 4 C s Vector 247 Occ=0.000000D+00 E= 1.991535D+00 MO Center= 2.7D-01, -8.0D-04, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.960521 2 C s 97 -3.238993 4 C s 188 -1.912527 7 C s 43 1.892703 2 C s 358 1.707079 13 C s 189 1.401443 7 C px 40 1.384474 2 C px 35 -1.215632 2 C s 246 1.180791 9 F s 187 1.011540 7 C pz Vector 248 Occ=0.000000D+00 E= 2.001806D+00 MO Center= 1.1D-02, 3.3D-02, 3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.460605 2 C s 188 -3.175393 7 C s 184 -2.241163 7 C s 97 -1.905426 4 C s 271 1.845089 10 C s 358 -1.774617 13 C s 14 -1.620369 1 F s 100 1.513188 4 C pz 101 1.462095 4 C s 273 -1.441590 10 C py Vector 249 Occ=0.000000D+00 E= 2.009960D+00 MO Center= 2.1D-02, -7.8D-02, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.997321 10 C s 101 3.759068 4 C s 188 -3.766203 7 C s 97 -2.215461 4 C s 43 -1.859384 2 C s 39 1.356558 2 C s 126 1.314117 5 F s 362 -1.128981 13 C s 445 1.115305 16 F s 100 -1.054450 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028432D+00 MO Center= -4.4D-01, -8.2D-02, -5.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.773997 4 C s 39 4.441216 2 C s 187 2.311788 7 C pz 188 2.003813 7 C s 275 1.543993 10 C s 272 1.502202 10 C px 274 1.438617 10 C pz 93 1.337214 4 C s 184 1.188973 7 C s 242 1.131201 9 F s Vector 251 Occ=0.000000D+00 E= 2.036848D+00 MO Center= 6.1D-01, -1.2D-01, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.284364 4 C s 39 -2.936901 2 C s 184 -2.543402 7 C s 358 -2.472040 13 C s 43 -2.451332 2 C s 188 -2.421429 7 C s 97 2.365978 4 C s 360 1.693260 13 C py 449 -1.572312 16 F s 391 1.536647 14 F s Vector 252 Occ=0.000000D+00 E= 2.044073D+00 MO Center= 7.3D-01, -1.9D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.780518 2 C s 184 -2.265315 7 C s 272 1.999069 10 C px 300 -1.944790 11 F s 275 -1.923032 10 C s 329 -1.867815 12 F s 362 1.876392 13 C s 358 1.854628 13 C s 97 1.796546 4 C s 359 -1.653977 13 C px Vector 253 Occ=0.000000D+00 E= 2.054118D+00 MO Center= 8.1D-02, 3.3D-02, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.827394 7 C s 362 -4.437571 13 C s 275 3.152843 10 C s 43 -2.790854 2 C s 39 2.438127 2 C s 184 2.390144 7 C s 358 1.885448 13 C s 333 -1.806033 12 F s 217 -1.627744 8 F s 271 1.565841 10 C s Vector 254 Occ=0.000000D+00 E= 2.063838D+00 MO Center= 6.2D-02, -2.2D-01, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.743711 10 C s 97 -4.101571 4 C s 271 2.993810 10 C s 101 -2.764619 4 C s 188 -2.541837 7 C s 39 1.720816 2 C s 43 1.642702 2 C s 358 -1.509583 13 C s 184 -1.469097 7 C s 362 -1.444247 13 C s Vector 255 Occ=0.000000D+00 E= 2.073637D+00 MO Center= -2.4D-01, -3.2D-01, -5.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.587537 13 C s 101 4.159179 4 C s 362 -3.698480 13 C s 274 -2.686745 10 C pz 39 2.620707 2 C s 97 -2.486720 4 C s 184 -2.273111 7 C s 271 -1.661232 10 C s 189 1.576889 7 C px 278 1.489336 10 C pz Vector 256 Occ=0.000000D+00 E= 2.086102D+00 MO Center= 7.9D-02, 4.4D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.769248 7 C s 43 -3.958565 2 C s 184 3.404897 7 C s 14 2.434956 1 F s 271 -2.360479 10 C s 39 -2.302968 2 C s 97 2.221347 4 C s 101 2.137058 4 C s 217 -1.607871 8 F s 358 1.541449 13 C s Vector 257 Occ=0.000000D+00 E= 2.091207D+00 MO Center= 5.0D-01, -4.0D-01, 5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.229331 2 C s 358 5.172019 13 C s 188 -4.841530 7 C s 101 4.127836 4 C s 184 -3.384309 7 C s 97 2.863924 4 C s 35 -1.724768 2 C s 271 -1.713422 10 C s 354 -1.520282 13 C s 43 -1.506377 2 C s Vector 258 Occ=0.000000D+00 E= 2.100427D+00 MO Center= 2.3D-01, 1.2D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.576178 10 C s 97 3.843325 4 C s 358 2.257312 13 C s 101 -2.057254 4 C s 189 -1.980062 7 C px 213 -1.911201 8 F s 362 -1.732809 13 C s 271 -1.636202 10 C s 304 -1.473019 11 F s 185 1.449723 7 C px Vector 259 Occ=0.000000D+00 E= 2.112478D+00 MO Center= -4.6D-01, -9.6D-02, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.000573 7 C s 101 -6.703211 4 C s 271 -5.948172 10 C s 39 4.406739 2 C s 184 -4.113727 7 C s 275 -2.826033 10 C s 99 -2.390522 4 C py 98 1.990965 4 C px 102 -1.957228 4 C px 41 -1.568798 2 C py Vector 260 Occ=0.000000D+00 E= 2.116732D+00 MO Center= 1.1D-01, -1.7D-01, 1.3D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.953703 4 C s 39 4.331585 2 C s 184 -3.472718 7 C s 188 -3.060138 7 C s 271 -2.877525 10 C s 101 2.534439 4 C s 130 -1.878804 5 F s 35 -1.642535 2 C s 185 1.263819 7 C px 93 -1.241741 4 C s Vector 261 Occ=0.000000D+00 E= 2.135373D+00 MO Center= -6.0D-01, 3.8D-02, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.600501 4 C s 275 3.879151 10 C s 271 2.735645 10 C s 184 -2.542804 7 C s 188 -2.040516 7 C s 93 -1.837272 4 C s 126 -1.557743 5 F s 358 -1.557412 13 C s 100 1.499502 4 C pz 116 -1.389980 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.147746D+00 MO Center= 3.5D-01, 3.2D-01, 2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.180141 13 C s 184 -6.709409 7 C s 275 -2.938926 10 C s 362 2.771972 13 C s 39 -2.682577 2 C s 274 -2.649789 10 C pz 185 -2.455275 7 C px 354 -2.405817 13 C s 97 -2.205260 4 C s 217 1.891466 8 F s Vector 263 Occ=0.000000D+00 E= 2.181646D+00 MO Center= -5.7D-01, 3.1D-01, -5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.915430 7 C s 271 -6.490068 10 C s 97 -3.274729 4 C s 188 3.277496 7 C s 358 3.268104 13 C s 329 1.798579 12 F s 246 -1.688157 9 F s 98 -1.551866 4 C px 361 -1.439545 13 C pz 267 1.304999 10 C s Vector 264 Occ=0.000000D+00 E= 2.201818D+00 MO Center= 4.1D-01, 5.7D-02, -4.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.767190 10 C s 39 4.969001 2 C s 97 -4.780320 4 C s 333 -3.194831 12 F s 186 -3.042376 7 C py 267 -2.630255 10 C s 275 2.467056 10 C s 273 2.426775 10 C py 362 -1.864488 13 C s 329 -1.822678 12 F s Vector 265 Occ=0.000000D+00 E= 2.221608D+00 MO Center= -6.8D-01, 4.6D-01, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.490116 4 C s 39 -5.170986 2 C s 188 4.017266 7 C s 362 -2.919806 13 C s 43 -2.755283 2 C s 101 2.438403 4 C s 93 -2.170396 4 C s 35 1.904736 2 C s 130 -1.793905 5 F s 217 -1.779375 8 F s Vector 266 Occ=0.000000D+00 E= 2.236473D+00 MO Center= -3.1D-01, 5.9D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.921178 10 C s 184 -4.223115 7 C s 39 -3.628951 2 C s 101 2.347048 4 C s 304 -2.242704 11 F s 275 2.227685 10 C s 97 1.823597 4 C s 42 -1.607903 2 C pz 362 -1.550681 13 C s 267 -1.466233 10 C s Vector 267 Occ=0.000000D+00 E= 2.280240D+00 MO Center= 1.2D-01, -3.4D-01, 1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.153636 7 C s 358 -7.616767 13 C s 101 4.559835 4 C s 97 -3.756997 4 C s 180 -3.089619 7 C s 213 -2.391178 8 F s 43 -2.246959 2 C s 271 2.234021 10 C s 217 -2.210207 8 F s 203 -2.003540 7 C dzz Vector 268 Occ=0.000000D+00 E= 2.293834D+00 MO Center= 6.3D-02, -2.6D-01, 1.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.858241 10 C s 184 -10.506581 7 C s 275 -4.239063 10 C s 187 -3.514529 7 C pz 188 3.137264 7 C s 267 -2.921383 10 C s 43 -2.688025 2 C s 272 -2.419014 10 C px 358 -2.373864 13 C s 180 2.296335 7 C s Vector 269 Occ=0.000000D+00 E= 2.318743D+00 MO Center= 2.4D-01, 6.6D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.458956 10 C s 275 4.743176 10 C s 184 3.981464 7 C s 358 3.256694 13 C s 242 -2.810294 9 F s 39 -2.377314 2 C s 362 -2.028850 13 C s 187 -1.971710 7 C pz 333 -1.925301 12 F s 246 -1.860329 9 F s Vector 270 Occ=0.000000D+00 E= 2.329995D+00 MO Center= -1.4D-01, 5.3D-02, -4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.241266 7 C s 358 5.002109 13 C s 39 -3.871672 2 C s 272 2.696525 10 C px 100 2.385088 4 C pz 304 -2.294899 11 F s 97 -2.034325 4 C s 186 1.865337 7 C py 246 -1.744446 9 F s 159 1.685732 6 F s Vector 271 Occ=0.000000D+00 E= 2.337678D+00 MO Center= 3.2D-02, 1.5D-01, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.771939 4 C s 184 -12.036447 7 C s 188 7.542355 7 C s 275 -4.777272 10 C s 101 -4.246575 4 C s 93 -3.159075 4 C s 271 3.078246 10 C s 180 2.876269 7 C s 98 1.836378 4 C px 114 -1.811065 4 C dyy Vector 272 Occ=0.000000D+00 E= 2.388894D+00 MO Center= 9.4D-02, -4.0D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.648666 10 C s 184 5.017222 7 C s 97 -3.436733 4 C s 101 -2.662043 4 C s 358 -2.643664 13 C s 100 -2.235779 4 C pz 267 -2.140484 10 C s 359 1.867671 13 C px 43 1.848264 2 C s 126 1.620784 5 F s Vector 273 Occ=0.000000D+00 E= 2.412995D+00 MO Center= 3.0D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.288940 7 C s 97 2.293231 4 C s 275 -1.739866 10 C s 101 -1.490686 4 C s 184 -1.371652 7 C s 329 -0.911643 12 F s 360 0.868412 13 C py 391 0.809158 14 F s 93 -0.804173 4 C s 271 0.800170 10 C s Vector 274 Occ=0.000000D+00 E= 2.426015D+00 MO Center= 1.9D-02, 1.9D-02, -1.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.991311 10 C s 358 -4.817592 13 C s 184 -3.386367 7 C s 361 2.000384 13 C pz 272 -1.907366 10 C px 186 -1.775734 7 C py 275 -1.402938 10 C s 329 -1.069573 12 F s 391 1.008889 14 F s 387 0.970801 14 F s Vector 275 Occ=0.000000D+00 E= 2.445232D+00 MO Center= -3.5D-01, -2.1D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.362429 4 C s 184 3.955992 7 C s 271 2.667928 10 C s 159 -1.816662 6 F s 275 1.757391 10 C s 43 -1.596475 2 C s 213 -1.510607 8 F s 100 -1.443034 4 C pz 155 -1.377031 6 F s 101 1.301658 4 C s Vector 276 Occ=0.000000D+00 E= 2.459785D+00 MO Center= -8.3D-01, 4.4D-01, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.397793 10 C s 188 2.396228 7 C s 97 -2.333680 4 C s 184 -2.004644 7 C s 187 -1.936954 7 C pz 39 -1.686763 2 C s 267 -1.438651 10 C s 273 -1.390372 10 C py 185 -1.359078 7 C px 101 -1.239945 4 C s Vector 277 Occ=0.000000D+00 E= 2.501289D+00 MO Center= 1.0D-01, 2.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.178728 7 C s 39 -3.325893 2 C s 186 1.820928 7 C py 362 1.820979 13 C s 274 1.452437 10 C pz 358 -1.397627 13 C s 101 -1.267519 4 C s 272 1.236764 10 C px 271 1.151437 10 C s 189 -1.117673 7 C px Vector 278 Occ=0.000000D+00 E= 2.525609D+00 MO Center= -1.5D-02, -1.7D-01, 4.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.034090 10 C s 188 2.927639 7 C s 98 2.128829 4 C px 97 2.069681 4 C s 358 2.052245 13 C s 100 -1.998300 4 C pz 43 -1.838295 2 C s 362 -1.782829 13 C s 39 -1.685858 2 C s 304 -1.667394 11 F s Vector 279 Occ=0.000000D+00 E= 2.538874D+00 MO Center= -3.0D-01, 2.9D-01, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.998334 7 C s 100 2.936199 4 C pz 273 -2.639053 10 C py 126 -2.387683 5 F s 42 2.342280 2 C pz 14 -2.048303 1 F s 333 1.994495 12 F s 358 -1.991660 13 C s 159 1.762922 6 F s 10 -1.641574 1 F s Vector 280 Occ=0.000000D+00 E= 2.555200D+00 MO Center= -3.9D-01, 4.0D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.434040 4 C s 184 5.840174 7 C s 358 -4.328828 13 C s 43 -4.040191 2 C s 275 4.005320 10 C s 362 -3.756833 13 C s 271 2.735964 10 C s 217 -2.543706 8 F s 97 2.098771 4 C s 159 -2.026702 6 F s Vector 281 Occ=0.000000D+00 E= 2.572306D+00 MO Center= -2.6D-01, 4.5D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.194552 10 C s 97 2.395655 4 C s 362 -2.084142 13 C s 358 1.739733 13 C s 273 1.673479 10 C py 14 -1.560239 1 F s 42 1.530885 2 C pz 246 -1.338716 9 F s 187 -1.332030 7 C pz 242 -1.234747 9 F s Vector 282 Occ=0.000000D+00 E= 2.585492D+00 MO Center= 5.6D-01, -2.0D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.329614 7 C s 97 -5.477019 4 C s 271 3.818184 10 C s 360 3.373254 13 C py 387 2.874529 14 F s 272 -2.523082 10 C px 329 -2.485964 12 F s 391 2.415435 14 F s 275 -2.378877 10 C s 362 2.316921 13 C s Vector 283 Occ=0.000000D+00 E= 2.599788D+00 MO Center= 6.0D-01, -2.7D-01, 1.4D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.282295 13 C px 416 -3.454066 15 F s 39 3.203793 2 C s 275 2.540005 10 C s 420 -2.546353 15 F s 445 2.546601 16 F s 449 2.077952 16 F s 97 -1.975864 4 C s 374 1.818725 13 C dxz 362 -1.798343 13 C s Vector 284 Occ=0.000000D+00 E= 2.633673D+00 MO Center= 5.5D-01, -2.4D-01, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.122132 7 C s 271 -4.926426 10 C s 188 3.206644 7 C s 358 -3.028081 13 C s 275 -2.929420 10 C s 187 2.899127 7 C pz 360 2.766249 13 C py 272 2.456059 10 C px 97 2.353498 4 C s 217 -2.142720 8 F s Vector 285 Occ=0.000000D+00 E= 2.650243D+00 MO Center= 5.6D-01, -1.5D-01, 9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.085359 7 C s 358 -4.364152 13 C s 97 -3.507309 4 C s 272 -2.834773 10 C px 300 2.810604 11 F s 100 -2.708032 4 C pz 273 2.340912 10 C py 187 2.142539 7 C pz 304 1.897595 11 F s 242 1.854636 9 F s Vector 286 Occ=0.000000D+00 E= 2.652006D+00 MO Center= -1.7D-01, 5.8D-02, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.099754 10 C s 184 -6.708499 7 C s 39 4.549280 2 C s 97 -3.969261 4 C s 186 -2.527130 7 C py 267 -2.368084 10 C s 100 -1.986461 4 C pz 246 1.973843 9 F s 180 1.817688 7 C s 288 -1.815386 10 C dyy Vector 287 Occ=0.000000D+00 E= 2.671990D+00 MO Center= 8.4D-02, -2.3D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.668636 4 C s 271 -3.589828 10 C s 275 -2.440777 10 C s 126 2.287598 5 F s 100 -2.159390 4 C pz 93 -1.940546 4 C s 184 -1.667526 7 C s 155 -1.642782 6 F s 101 1.604436 4 C s 159 -1.419202 6 F s Vector 288 Occ=0.000000D+00 E= 2.683887D+00 MO Center= -2.3D-01, 9.0D-02, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.555673 7 C py 271 -3.218335 10 C s 213 2.854383 8 F s 184 2.509440 7 C s 39 -2.338855 2 C s 100 1.924038 4 C pz 35 1.894929 2 C s 242 -1.898849 9 F s 201 -1.854207 7 C dyy 217 1.802911 8 F s Vector 289 Occ=0.000000D+00 E= 2.699361D+00 MO Center= -4.8D-01, -1.4D-01, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.802790 6 F s 100 2.273198 4 C pz 186 -2.092532 7 C py 93 -1.996618 4 C s 116 -1.833362 4 C dzz 272 1.708482 10 C px 98 1.559078 4 C px 99 1.542578 4 C py 97 1.474118 4 C s 101 1.398740 4 C s Vector 290 Occ=0.000000D+00 E= 2.721585D+00 MO Center= 4.2D-01, -2.9D-01, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.345198 7 C s 97 -5.448196 4 C s 188 -3.644153 7 C s 362 2.830220 13 C s 180 -2.269889 7 C s 187 2.135928 7 C pz 358 -2.009262 13 C s 361 2.015040 13 C pz 201 -1.848706 7 C dyy 300 -1.612893 11 F s Vector 291 Occ=0.000000D+00 E= 2.736931D+00 MO Center= 1.9D-01, 1.4D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.045098 10 C s 184 -4.672070 7 C s 358 -3.004458 13 C s 273 -2.487376 10 C py 126 2.271205 5 F s 187 -2.201407 7 C pz 288 -2.195618 10 C dyy 267 -2.150305 10 C s 329 1.957426 12 F s 242 -1.695813 9 F s Vector 292 Occ=0.000000D+00 E= 2.789626D+00 MO Center= -5.4D-01, 3.6D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.387092 4 C s 39 -5.428219 2 C s 101 -4.716019 4 C s 184 -4.673570 7 C s 185 2.581258 7 C px 466 2.313779 17 H s 99 2.215872 4 C py 43 2.166931 2 C s 41 1.805294 2 C py 271 1.698991 10 C s Vector 293 Occ=0.000000D+00 E= 2.814693D+00 MO Center= -6.0D-01, 4.8D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.133659 10 C s 101 5.689622 4 C s 358 -5.669802 13 C s 275 -5.078587 10 C s 39 5.026712 2 C s 466 -2.787362 17 H s 267 -2.705411 10 C s 97 -2.459294 4 C s 272 -2.424328 10 C px 362 2.362720 13 C s Vector 294 Occ=0.000000D+00 E= 2.826617D+00 MO Center= -8.0D-01, 2.4D-01, -7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.804463 10 C s 39 3.564674 2 C s 101 3.535642 4 C s 466 -2.576541 17 H s 43 -2.037208 2 C s 57 1.939691 2 C dyz 97 -1.682830 4 C s 187 -1.628549 7 C pz 99 -1.607117 4 C py 242 -1.607708 9 F s Vector 295 Occ=0.000000D+00 E= 2.914815D+00 MO Center= -1.8D-01, -7.6D-02, 9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.787994 10 C s 271 -5.250238 10 C s 358 4.082066 13 C s 362 -2.928318 13 C s 97 2.889551 4 C s 466 -2.682028 17 H s 185 2.481455 7 C px 354 -2.347641 13 C s 101 -2.313801 4 C s 184 2.162277 7 C s Vector 296 Occ=0.000000D+00 E= 2.939406D+00 MO Center= 3.1D-01, 1.1D-01, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.916254 9 F s 286 2.616796 10 C dxy 185 -2.121870 7 C px 186 -2.130794 7 C py 43 2.049836 2 C s 275 -1.835570 10 C s 203 -1.788852 7 C dzz 466 -1.790358 17 H s 187 1.591765 7 C pz 373 -1.552064 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.981936D+00 MO Center= -1.4D+00, 4.8D-01, -7.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.299980 4 C s 275 -3.658570 10 C s 101 3.102457 4 C s 466 -2.672114 17 H s 40 -2.534895 2 C px 43 -2.529199 2 C s 362 2.014841 13 C s 39 -1.842676 2 C s 358 -1.593815 13 C s 116 -1.526160 4 C dzz Vector 298 Occ=0.000000D+00 E= 3.000207D+00 MO Center= -6.6D-01, -3.9D-02, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.235813 4 C s 39 3.892024 2 C s 184 3.470440 7 C s 99 -2.717538 4 C py 112 2.561765 4 C dxy 199 2.014466 7 C dxy 213 1.998105 8 F s 186 1.848889 7 C py 273 1.639283 10 C py 333 -1.637678 12 F s Vector 299 Occ=0.000000D+00 E= 3.047525D+00 MO Center= -7.0D-03, -2.4D-01, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.010936 7 C s 271 -3.139641 10 C s 113 2.291655 4 C dxz 187 2.244088 7 C pz 186 2.184257 7 C py 272 2.066181 10 C px 200 2.006444 7 C dxz 100 -1.850720 4 C pz 180 -1.748617 7 C s 466 -1.622915 17 H s Vector 300 Occ=0.000000D+00 E= 3.118014D+00 MO Center= -1.0D-02, 4.3D-02, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.834738 7 C s 43 2.764947 2 C s 184 2.320235 7 C s 97 -2.168169 4 C s 274 1.921389 10 C pz 213 1.834811 8 F s 99 1.368517 4 C py 201 -1.364784 7 C dyy 358 -1.371079 13 C s 98 -1.344155 4 C px Vector 301 Occ=0.000000D+00 E= 3.136096D+00 MO Center= 4.1D-01, -1.4D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.689218 2 C s 184 2.194168 7 C s 287 -1.866553 10 C dxz 373 1.752255 13 C dxy 271 -1.679612 10 C s 272 1.654166 10 C px 300 -1.561898 11 F s 376 1.530639 13 C dyz 188 -1.464833 7 C s 374 -1.301361 13 C dxz Vector 302 Occ=0.000000D+00 E= 3.153242D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.943240 7 C s 271 1.961514 10 C s 362 -1.811694 13 C s 329 1.780846 12 F s 273 -1.748795 10 C py 184 -1.669684 7 C s 288 -1.599518 10 C dyy 376 1.539894 13 C dyz 289 1.520074 10 C dyz 275 -1.454685 10 C s Vector 303 Occ=0.000000D+00 E= 3.245786D+00 MO Center= -4.3D-02, -7.1D-02, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.909531 10 C s 188 2.674633 7 C s 416 2.057148 15 F s 329 1.922569 12 F s 126 -1.886958 5 F s 155 -1.764181 6 F s 185 -1.755198 7 C px 358 -1.757043 13 C s 362 -1.720856 13 C s 445 1.725297 16 F s Vector 304 Occ=0.000000D+00 E= 3.306404D+00 MO Center= -4.9D-01, 7.2D-02, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.971752 7 C s 39 2.277496 2 C s 242 -1.876475 9 F s 101 -1.641837 4 C s 275 -1.424303 10 C s 466 1.418294 17 H s 99 -1.205615 4 C py 246 -1.146426 9 F s 53 -1.075784 2 C dxx 186 1.043945 7 C py Vector 305 Occ=0.000000D+00 E= 3.328630D+00 MO Center= -2.9D-02, -5.9D-02, -3.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.380174 7 C s 300 1.064318 11 F s 155 1.040969 6 F s 272 -1.016253 10 C px 100 1.006978 4 C pz 35 -0.966802 2 C s 39 0.860666 2 C s 101 -0.860718 4 C s 466 0.848014 17 H s 159 0.754410 6 F s Vector 306 Occ=0.000000D+00 E= 3.349156D+00 MO Center= -1.0D+00, 5.2D-01, -7.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.691921 2 C dyz 38 1.426028 2 C pz 68 1.423720 3 F s 55 1.247184 2 C dxz 100 1.239173 4 C pz 42 1.204008 2 C pz 54 -1.061195 2 C dxy 126 -0.872919 5 F s 155 0.813356 6 F s 10 -0.788718 1 F s Vector 307 Occ=0.000000D+00 E= 3.366196D+00 MO Center= -2.3D-01, 1.4D-01, -9.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.585125 7 C s 101 -2.254576 4 C s 39 2.035513 2 C s 57 -1.673431 2 C dyz 10 1.440333 1 F s 100 -1.387898 4 C pz 300 -1.391975 11 F s 98 1.270410 4 C px 387 -1.264056 14 F s 185 1.251966 7 C px Vector 308 Occ=0.000000D+00 E= 3.383199D+00 MO Center= 2.3D-01, 1.4D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.927353 4 C s 275 -2.355912 10 C s 188 -2.075543 7 C s 272 -2.060995 10 C px 39 -1.944058 2 C s 300 1.882651 11 F s 466 -1.545835 17 H s 271 1.516357 10 C s 445 1.220047 16 F s 41 1.158118 2 C py Vector 309 Occ=0.000000D+00 E= 3.398458D+00 MO Center= 2.7D-02, -5.4D-02, 5.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.002583 15 F s 275 1.707886 10 C s 39 -1.617976 2 C s 360 -1.551887 13 C py 188 -1.539041 7 C s 374 -1.479684 13 C dxz 271 -1.368441 10 C s 186 1.233468 7 C py 100 -1.110348 4 C pz 361 -1.113208 13 C pz Vector 310 Occ=0.000000D+00 E= 3.431000D+00 MO Center= 1.1D-01, -6.1D-02, 3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.151979 4 C s 358 2.559641 13 C s 184 -1.985538 7 C s 466 -1.872351 17 H s 242 -1.624289 9 F s 39 -1.579635 2 C s 387 -1.555171 14 F s 360 -1.464456 13 C py 187 -1.436680 7 C pz 300 -1.338747 11 F s Vector 311 Occ=0.000000D+00 E= 3.456106D+00 MO Center= -3.6D-02, -2.7D-02, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.477854 4 C s 126 -1.767375 5 F s 39 -1.551118 2 C s 300 -1.535743 11 F s 329 -1.436644 12 F s 213 -1.407000 8 F s 374 1.399206 13 C dxz 274 -1.364618 10 C pz 35 1.335458 2 C s 416 -1.322896 15 F s Vector 312 Occ=0.000000D+00 E= 3.460129D+00 MO Center= -1.3D+00, 6.8D-01, -6.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.866092 7 C s 466 -2.267341 17 H s 98 1.854933 4 C px 43 -1.788262 2 C s 97 1.747619 4 C s 41 -1.725767 2 C py 40 -1.505472 2 C px 14 1.279066 1 F s 56 1.177914 2 C dyy 55 1.100782 2 C dxz Vector 313 Occ=0.000000D+00 E= 3.465325D+00 MO Center= -7.2D-01, 4.7D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.856763 13 C s 55 1.900694 2 C dxz 155 -1.816173 6 F s 242 -1.611649 9 F s 100 -1.532381 4 C pz 445 -1.469924 16 F s 466 -1.466675 17 H s 202 -1.389110 7 C dyz 42 1.275448 2 C pz 10 -1.209464 1 F s Vector 314 Occ=0.000000D+00 E= 3.483448D+00 MO Center= -1.3D-01, 8.8D-02, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.249071 10 C s 373 2.330133 13 C dxy 101 -2.135755 4 C s 155 1.980933 6 F s 445 1.846343 16 F s 115 -1.560381 4 C dyz 358 -1.509918 13 C s 359 1.501981 13 C px 41 -1.483738 2 C py 362 -1.471001 13 C s Vector 315 Occ=0.000000D+00 E= 3.517565D+00 MO Center= 1.7D-01, -4.6D-02, 7.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.168853 7 C s 101 -4.382395 4 C s 376 -2.468715 13 C dyz 273 -1.781458 10 C py 300 -1.706330 11 F s 358 1.704201 13 C s 272 1.653350 10 C px 374 1.579486 13 C dxz 387 -1.478462 14 F s 391 -1.390818 14 F s Vector 316 Occ=0.000000D+00 E= 3.528459D+00 MO Center= 5.3D-01, -2.3D-01, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.184844 10 C s 374 -2.351552 13 C dxz 362 -2.302126 13 C s 376 -2.037242 13 C dyz 271 1.610950 10 C s 361 -1.592798 13 C pz 267 -1.392653 10 C s 290 -1.368310 10 C dzz 373 1.360192 13 C dxy 97 -1.303676 4 C s Vector 317 Occ=0.000000D+00 E= 3.558628D+00 MO Center= 5.4D-01, -1.9D-01, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.308466 7 C s 358 4.446685 13 C s 361 -4.414549 13 C pz 275 -4.355386 10 C s 274 -3.525342 10 C pz 271 -2.446204 10 C s 377 1.903030 13 C dzz 272 1.878225 10 C px 287 1.684428 10 C dxz 101 -1.620661 4 C s Vector 318 Occ=0.000000D+00 E= 3.572727D+00 MO Center= -1.1D+00, 5.6D-01, -8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.606219 4 C s 188 -5.279141 7 C s 99 3.536776 4 C py 54 3.039904 2 C dxy 39 -2.528739 2 C s 41 2.538045 2 C py 275 1.898776 10 C s 43 -1.687658 2 C s 187 -1.433896 7 C pz 114 1.374560 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.619344D+00 MO Center= -1.8D-01, -1.1D-01, -5.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.442502 10 C s 185 3.165063 7 C px 187 2.867825 7 C pz 98 2.683162 4 C px 272 2.209139 10 C px 100 1.901386 4 C pz 111 1.801252 4 C dxx 200 1.712528 7 C dxz 97 1.659281 4 C s 274 1.633738 10 C pz Vector 320 Occ=0.000000D+00 E= 3.630207D+00 MO Center= 2.0D-01, -2.4D-01, -4.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.614465 7 C s 39 2.591919 2 C s 185 1.938738 7 C px 43 -1.893019 2 C s 272 1.762173 10 C px 273 -1.634986 10 C py 200 -1.557315 7 C dxz 329 1.513597 12 F s 98 1.474277 4 C px 112 -1.422775 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.655519D+00 MO Center= -4.3D-02, -4.5D-02, -2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.258665 4 C s 43 -3.585889 2 C s 184 -3.296033 7 C s 98 2.685430 4 C px 274 -2.544226 10 C pz 188 -2.528671 7 C s 112 2.463317 4 C dxy 287 2.231279 10 C dxz 186 -2.112683 7 C py 187 -1.978087 7 C pz Vector 322 Occ=0.000000D+00 E= 3.670509D+00 MO Center= -5.8D-01, 3.8D-01, -5.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.123923 4 C s 39 3.817420 2 C s 184 -3.728519 7 C s 40 2.980105 2 C px 43 -2.596817 2 C s 68 -2.316049 3 F s 329 2.141263 12 F s 466 1.999786 17 H s 99 -1.881705 4 C py 36 1.867137 2 C px Vector 323 Occ=0.000000D+00 E= 3.681297D+00 MO Center= -2.3D-01, 7.6D-02, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.447560 7 C s 101 -2.842812 4 C s 274 2.280801 10 C pz 187 2.178346 7 C pz 287 -2.055443 10 C dxz 126 -2.015327 5 F s 115 -1.981420 4 C dyz 466 1.790830 17 H s 98 -1.664400 4 C px 97 -1.537174 4 C s Vector 324 Occ=0.000000D+00 E= 3.696289D+00 MO Center= 3.1D-02, -7.1D-02, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.595055 10 C dyz 271 -2.412781 10 C s 97 2.397154 4 C s 185 1.940824 7 C px 115 -1.820064 4 C dyz 287 -1.616556 10 C dxz 113 1.560280 4 C dxz 98 1.529599 4 C px 199 1.386113 7 C dxy 112 1.373171 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.703103D+00 MO Center= -2.1D-01, -1.7D-02, -3.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.012336 4 C s 275 -5.591531 10 C s 112 2.507906 4 C dxy 43 -2.297322 2 C s 186 -2.201203 7 C py 362 2.043317 13 C s 286 -1.763703 10 C dxy 289 -1.756222 10 C dyz 115 1.608910 4 C dyz 246 1.464654 9 F s Vector 326 Occ=0.000000D+00 E= 3.718965D+00 MO Center= -3.0D-01, -1.0D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.141590 7 C s 113 -3.560681 4 C dxz 184 2.703517 7 C s 202 2.148555 7 C dyz 200 -2.050789 7 C dxz 275 -1.822946 10 C s 289 1.614808 10 C dyz 187 1.448328 7 C pz 199 1.412524 7 C dxy 39 -1.251817 2 C s Vector 327 Occ=0.000000D+00 E= 3.794080D+00 MO Center= 1.8D-01, -1.7D-01, -3.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.917230 7 C s 275 -5.539356 10 C s 199 -2.791064 7 C dxy 198 -2.680045 7 C dxx 112 -2.328902 4 C dxy 289 2.229235 10 C dyz 290 2.163882 10 C dzz 300 -2.051822 11 F s 329 1.824552 12 F s 200 -1.811973 7 C dxz Vector 328 Occ=0.000000D+00 E= 3.822116D+00 MO Center= -5.8D-02, -1.0D-01, -5.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.792671 8 F s 242 -3.767020 9 F s 186 2.773032 7 C py 200 -2.649535 7 C dxz 466 2.222700 17 H s 115 2.195220 4 C dyz 182 2.086022 7 C py 201 -2.025796 7 C dyy 155 -2.009791 6 F s 100 -1.935175 4 C pz Vector 329 Occ=0.000000D+00 E= 3.883113D+00 MO Center= -1.2D-01, -8.9D-03, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.714989 2 C s 466 2.347978 17 H s 40 2.208958 2 C px 185 -2.051743 7 C px 242 1.976567 9 F s 358 -1.891345 13 C s 213 -1.795971 8 F s 274 1.743254 10 C pz 99 -1.733190 4 C py 126 1.738045 5 F s Vector 330 Occ=0.000000D+00 E= 3.949595D+00 MO Center= -6.5D-01, 3.1D-01, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.277770 13 C s 275 -3.166967 10 C s 43 3.000870 2 C s 188 -3.002414 7 C s 466 2.552859 17 H s 155 2.538610 6 F s 416 2.485710 15 F s 126 -2.272717 5 F s 445 -2.275232 16 F s 359 -2.120174 13 C px Vector 331 Occ=0.000000D+00 E= 4.001180D+00 MO Center= -1.4D+00, 1.3D+00, -9.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.245475 3 F s 10 -4.262582 1 F s 275 -3.501388 10 C s 14 2.506210 1 F s 72 -2.414355 3 F s 362 2.375313 13 C s 329 -1.930726 12 F s 155 -1.881821 6 F s 271 1.853883 10 C s 38 1.779949 2 C pz Vector 332 Occ=0.000000D+00 E= 4.036833D+00 MO Center= 2.0D-01, -6.3D-01, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.555177 14 F s 445 -5.417084 16 F s 101 -4.680461 4 C s 275 -3.207807 10 C s 188 2.847230 7 C s 43 2.741100 2 C s 360 2.338461 13 C py 356 2.314719 13 C py 389 2.296239 14 F py 126 -2.056685 5 F s Vector 333 Occ=0.000000D+00 E= 4.048077D+00 MO Center= -1.3D+00, 6.8D-01, -3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 3.822167 15 F s 10 3.252300 1 F s 271 -3.127843 10 C s 42 -3.022816 2 C pz 387 -2.099719 14 F s 188 -2.038889 7 C s 101 1.908467 4 C s 68 -1.708538 3 F s 445 -1.629980 16 F s 72 -1.496531 3 F s Vector 334 Occ=0.000000D+00 E= 4.052254D+00 MO Center= -2.5D-02, 3.4D-01, 9.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.906043 15 F s 445 -3.391494 16 F s 68 2.709224 3 F s 184 -2.715769 7 C s 358 -2.196412 13 C s 300 2.169365 11 F s 42 1.839882 2 C pz 387 -1.784074 14 F s 433 -1.543440 15 F dyy 355 -1.513068 13 C px Vector 335 Occ=0.000000D+00 E= 4.101576D+00 MO Center= -5.5D-01, -1.7D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.042920 10 C s 155 4.736787 6 F s 126 -4.116086 5 F s 329 -3.929985 12 F s 362 3.255500 13 C s 97 -3.222430 4 C s 213 3.215836 8 F s 188 3.080847 7 C s 300 2.221063 11 F s 130 1.862112 5 F s Vector 336 Occ=0.000000D+00 E= 4.118627D+00 MO Center= 3.4D-02, 2.8D-01, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.523508 4 C s 242 -5.090378 9 F s 43 -4.068880 2 C s 188 -3.666716 7 C s 416 3.491207 15 F s 68 -3.023080 3 F s 97 -2.992668 4 C s 300 -2.896863 11 F s 329 2.839205 12 F s 10 -2.820476 1 F s Vector 337 Occ=0.000000D+00 E= 4.127611D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.704132 2 C s 184 3.339098 7 C s 155 -2.264649 6 F s 101 1.721316 4 C s 199 -1.705502 7 C dxy 53 -1.571938 2 C dxx 35 -1.524126 2 C s 97 -1.518872 4 C s 112 -1.389690 4 C dxy 40 1.292287 2 C px Vector 338 Occ=0.000000D+00 E= 4.140469D+00 MO Center= 4.7D-01, -6.6D-02, 6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.126795 7 C s 275 -5.115868 10 C s 300 -3.990161 11 F s 416 3.770130 15 F s 358 -3.604612 13 C s 39 -3.336930 2 C s 445 3.169729 16 F s 101 -3.133061 4 C s 213 3.117187 8 F s 10 3.051718 1 F s Vector 339 Occ=0.000000D+00 E= 4.188007D+00 MO Center= 2.1D-01, -1.8D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.988488 11 F s 155 -5.100174 6 F s 101 -4.101431 4 C s 387 3.535197 14 F s 68 -3.114898 3 F s 275 3.041408 10 C s 126 2.973652 5 F s 329 -2.518612 12 F s 100 -2.408113 4 C pz 272 -2.294375 10 C px Vector 340 Occ=0.000000D+00 E= 4.227342D+00 MO Center= 1.9D-01, -2.0D-01, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.053978 9 F s 213 -4.580618 8 F s 358 -4.364314 13 C s 97 -4.030817 4 C s 43 -3.693905 2 C s 445 3.490790 16 F s 10 -3.017143 1 F s 101 2.853004 4 C s 387 2.608129 14 F s 39 2.394760 2 C s Vector 341 Occ=0.000000D+00 E= 4.254626D+00 MO Center= 3.3D-01, 1.9D-01, -2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.365069 10 C s 68 -4.057937 3 F s 101 -3.852241 4 C s 329 -3.868169 12 F s 300 -3.774647 11 F s 155 -3.719810 6 F s 10 -3.488726 1 F s 39 2.775106 2 C s 97 2.673106 4 C s 213 -2.176311 8 F s Vector 342 Occ=0.000000D+00 E= 4.276046D+00 MO Center= 3.1D-01, -1.9D-01, 6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.067130 7 C s 97 -3.662305 4 C s 445 3.226297 16 F s 387 2.692382 14 F s 275 -2.616908 10 C s 213 -2.593967 8 F s 362 2.485893 13 C s 10 1.874809 1 F s 358 -1.817949 13 C s 130 1.741009 5 F s Vector 343 Occ=0.000000D+00 E= 4.285414D+00 MO Center= -3.5D-02, -2.4D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.211940 4 C s 97 3.221969 4 C s 329 3.033511 12 F s 184 -2.684368 7 C s 126 -2.397549 5 F s 271 -2.117687 10 C s 43 -2.047576 2 C s 188 -1.710828 7 C s 39 -1.441961 2 C s 10 -1.434126 1 F s Vector 344 Occ=0.000000D+00 E= 4.313600D+00 MO Center= -1.1D-01, -5.2D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.523391 4 C s 126 6.215132 5 F s 184 -5.927410 7 C s 43 -5.107520 2 C s 213 4.400663 8 F s 271 4.180868 10 C s 97 -3.904865 4 C s 329 -3.765135 12 F s 155 3.316217 6 F s 188 -3.148772 7 C s Vector 345 Occ=0.000000D+00 E= 4.322573D+00 MO Center= -1.6D-01, 7.4D-01, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.105374 10 C s 329 4.267654 12 F s 362 -4.236988 13 C s 242 4.007002 9 F s 271 -3.198671 10 C s 300 2.621586 11 F s 184 -2.582260 7 C s 126 -2.388109 5 F s 445 2.040531 16 F s 97 1.948865 4 C s Vector 346 Occ=0.000000D+00 E= 4.329252D+00 MO Center= -3.9D-02, -1.9D-01, 8.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.155761 7 C s 184 -7.780777 7 C s 275 -6.067751 10 C s 101 -5.190582 4 C s 242 4.962710 9 F s 213 3.562744 8 F s 10 -3.286891 1 F s 445 -3.146340 16 F s 155 2.281380 6 F s 191 1.889444 7 C pz Vector 347 Occ=0.000000D+00 E= 4.356316D+00 MO Center= 1.7D-01, -1.1D-01, -3.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.860504 4 C s 275 -12.909956 10 C s 362 8.720555 13 C s 43 -8.448934 2 C s 188 -3.526129 7 C s 103 3.144774 4 C py 300 -3.026931 11 F s 126 2.891377 5 F s 304 2.733681 11 F s 155 2.597919 6 F s Vector 348 Occ=0.000000D+00 E= 4.368595D+00 MO Center= 4.1D-01, -8.4D-01, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.675613 7 C s 275 -12.058081 10 C s 101 -11.831548 4 C s 213 5.038546 8 F s 217 -3.277356 8 F s 242 3.091870 9 F s 191 2.881463 7 C pz 271 -2.806116 10 C s 102 -2.658398 4 C px 246 -2.487781 9 F s Vector 349 Occ=0.000000D+00 E= 4.380648D+00 MO Center= 3.5D-01, -9.7D-02, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.671545 7 C s 275 -4.094288 10 C s 271 3.696734 10 C s 300 -3.570651 11 F s 213 -2.929189 8 F s 242 2.893218 9 F s 97 -2.702888 4 C s 449 2.555061 16 F s 445 -2.522140 16 F s 101 2.200771 4 C s Vector 350 Occ=0.000000D+00 E= 4.406628D+00 MO Center= -6.3D-02, -1.2D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.209085 10 C s 362 -4.267577 13 C s 242 -3.714458 9 F s 271 3.136468 10 C s 358 -2.964790 13 C s 188 2.674750 7 C s 43 -2.617649 2 C s 184 2.380505 7 C s 126 -2.323541 5 F s 217 -2.193759 8 F s Vector 351 Occ=0.000000D+00 E= 4.418143D+00 MO Center= -6.2D-01, 2.8D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.210734 4 C s 43 -6.365946 2 C s 275 -5.901547 10 C s 97 3.554651 4 C s 188 3.029571 7 C s 329 -2.678388 12 F s 126 2.576929 5 F s 130 -2.554864 5 F s 39 -2.370072 2 C s 213 -2.109963 8 F s Vector 352 Occ=0.000000D+00 E= 4.429541D+00 MO Center= 5.5D-02, 3.2D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.276276 10 C s 362 -6.120435 13 C s 329 5.649128 12 F s 101 4.301737 4 C s 126 4.296946 5 F s 333 -4.137028 12 F s 43 -4.047157 2 C s 130 -3.373785 5 F s 184 -3.380449 7 C s 213 2.350976 8 F s Vector 353 Occ=0.000000D+00 E= 4.477666D+00 MO Center= -2.7D-01, 1.2D-02, -6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.302857 2 C s 101 -2.459525 4 C s 271 -1.958764 10 C s 213 1.912248 8 F s 97 1.833660 4 C s 362 -1.734741 13 C s 39 1.700850 2 C s 184 -1.673768 7 C s 181 -1.664384 7 C px 358 -1.623850 13 C s Vector 354 Occ=0.000000D+00 E= 4.860766D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.778749 4 C s 43 -5.645416 2 C s 188 -2.587484 7 C s 184 1.511512 7 C s 36 -1.415185 2 C px 275 -1.402190 10 C s 103 1.367547 4 C py 467 1.348212 17 H s 469 -1.203313 17 H px 97 -1.026309 4 C s Vector 355 Occ=0.000000D+00 E= 6.303455D+00 MO Center= 1.2D+00, -7.8D-01, 1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.087190 7 C s 101 -2.270859 4 C s 278 1.997243 10 C pz 362 -1.827900 13 C s 43 1.334140 2 C s 275 -1.290722 10 C s 190 0.946422 7 C py 384 0.871854 14 F px 271 0.845533 10 C s 380 -0.702302 14 F px Vector 356 Occ=0.000000D+00 E= 6.311564D+00 MO Center= 2.9D-01, -5.0D-01, 3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.841413 7 C s 275 -1.660697 10 C s 43 -1.347608 2 C s 103 0.870572 4 C py 189 -0.830316 7 C px 213 0.756889 8 F s 362 0.658446 13 C s 414 0.636091 15 F py 187 -0.632237 7 C pz 273 -0.617628 10 C py Vector 357 Occ=0.000000D+00 E= 6.323046D+00 MO Center= -4.8D-01, 1.1D+00, -9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.004968 7 C s 43 2.806097 2 C s 39 2.035193 2 C s 97 -1.562006 4 C s 101 -1.087348 4 C s 14 -0.874852 1 F s 67 0.838486 3 F pz 275 0.836672 10 C s 362 0.839333 13 C s 103 -0.770946 4 C py Vector 358 Occ=0.000000D+00 E= 6.332534D+00 MO Center= -3.3D-01, 2.4D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.815902 2 C s 184 -1.016807 7 C s 72 -0.768977 3 F s 43 0.749794 2 C s 443 -0.724174 16 F py 41 0.644940 2 C py 188 -0.607960 7 C s 439 0.578921 16 F py 35 -0.564465 2 C s 414 0.543358 15 F py Vector 359 Occ=0.000000D+00 E= 6.334557D+00 MO Center= 5.8D-01, -3.4D-02, 1.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.230552 10 C s 362 -2.382662 13 C s 43 -1.589414 2 C s 97 -1.591797 4 C s 360 -1.166895 13 C py 391 -1.010550 14 F s 189 -0.996523 7 C px 449 0.892734 16 F s 414 -0.866971 15 F py 277 -0.783994 10 C py Vector 360 Occ=0.000000D+00 E= 6.343255D+00 MO Center= 5.6D-02, 1.3D-01, 4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.281785 7 C s 275 -2.298683 10 C s 39 -2.214810 2 C s 43 -1.945067 2 C s 102 -1.168314 4 C px 278 1.142244 10 C pz 101 -1.097891 4 C s 184 1.061933 7 C s 276 0.762909 10 C px 35 0.637139 2 C s Vector 361 Occ=0.000000D+00 E= 6.354441D+00 MO Center= 4.0D-01, 1.2D-01, 9.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.640357 10 C s 362 -3.069773 13 C s 188 -2.805587 7 C s 358 -2.465546 13 C s 101 2.064529 4 C s 184 1.453541 7 C s 43 -1.440996 2 C s 39 -0.945648 2 C s 365 0.914561 13 C pz 449 0.873513 16 F s Vector 362 Occ=0.000000D+00 E= 6.365884D+00 MO Center= -5.7D-01, 4.2D-02, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.249064 10 C s 101 -3.781184 4 C s 189 -3.016391 7 C px 278 -1.837364 10 C pz 191 -1.803911 7 C pz 102 -1.512877 4 C px 188 -1.245306 7 C s 358 1.238693 13 C s 97 1.216289 4 C s 39 -1.178530 2 C s Vector 363 Occ=0.000000D+00 E= 6.380620D+00 MO Center= 1.5D-01, 1.1D-01, 7.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.498509 4 C s 188 -3.742779 7 C s 102 1.603493 4 C px 189 1.264361 7 C px 358 1.148814 13 C s 43 -1.017574 2 C s 184 0.969997 7 C s 39 0.769435 2 C s 97 -0.749249 4 C s 159 -0.728849 6 F s Vector 364 Occ=0.000000D+00 E= 6.397594D+00 MO Center= -1.7D-01, 2.3D-01, 6.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.193277 10 C s 101 -2.396545 4 C s 188 -1.608106 7 C s 449 -1.140201 16 F s 359 -1.020160 13 C px 191 -0.975363 7 C pz 358 0.919800 13 C s 271 -0.911861 10 C s 189 -0.834168 7 C px 362 -0.817787 13 C s Vector 365 Occ=0.000000D+00 E= 6.399539D+00 MO Center= 4.3D-01, -5.8D-02, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.372357 4 C s 188 -2.543075 7 C s 97 -1.999316 4 C s 362 -1.870788 13 C s 39 1.798119 2 C s 358 -1.222031 13 C s 275 1.023504 10 C s 391 0.973371 14 F s 272 -0.894719 10 C px 184 0.847457 7 C s Vector 366 Occ=0.000000D+00 E= 6.404640D+00 MO Center= 2.7D-01, 6.2D-02, 8.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.276809 7 C s 101 3.207647 4 C s 275 2.407444 10 C s 271 -1.556678 10 C s 362 -1.507542 13 C s 43 -1.146039 2 C s 360 -1.051368 13 C py 189 0.927161 7 C px 391 -0.782976 14 F s 102 0.767923 4 C px Vector 367 Occ=0.000000D+00 E= 6.411119D+00 MO Center= -2.1D-01, -7.5D-02, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.320566 13 C s 101 2.227842 4 C s 275 1.985292 10 C s 188 -1.868577 7 C s 271 -1.806502 10 C s 43 -1.137158 2 C s 354 -0.915824 13 C s 420 -0.824119 15 F s 391 -0.751249 14 F s 39 0.694424 2 C s Vector 368 Occ=0.000000D+00 E= 6.415719D+00 MO Center= 2.2D-01, -4.7D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.428229 10 C s 101 1.868072 4 C s 188 -1.619722 7 C s 184 -1.015585 7 C s 217 -0.968413 8 F s 43 -0.959232 2 C s 362 -0.906361 13 C s 210 0.859741 8 F px 186 -0.847224 7 C py 187 -0.845903 7 C pz Vector 369 Occ=0.000000D+00 E= 6.423095D+00 MO Center= -3.6D-01, -2.6D-01, -7.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.002959 4 C s 188 -2.717309 7 C s 102 1.531513 4 C px 43 -1.034854 2 C s 362 -0.982963 13 C s 189 0.898764 7 C px 271 -0.882302 10 C s 130 -0.833884 5 F s 152 -0.828182 6 F px 275 0.792732 10 C s Vector 370 Occ=0.000000D+00 E= 6.435726D+00 MO Center= 3.0D-01, -1.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.096707 7 C s 362 -1.973619 13 C s 101 1.587531 4 C s 43 -1.488040 2 C s 184 -1.385025 7 C s 333 -1.356221 12 F s 273 1.210202 10 C py 100 1.155503 4 C pz 130 -1.153547 5 F s 275 1.114369 10 C s Vector 371 Occ=0.000000D+00 E= 6.446364D+00 MO Center= 2.3D-01, -2.8D-01, -5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.459653 7 C s 275 -3.467516 10 C s 97 1.715744 4 C s 101 -1.674539 4 C s 271 1.679918 10 C s 362 1.194273 13 C s 187 -1.188214 7 C pz 358 -1.104307 13 C s 217 -1.078548 8 F s 186 -1.025610 7 C py Vector 372 Occ=0.000000D+00 E= 6.457005D+00 MO Center= 5.7D-01, -3.5D-01, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.967237 13 C s 362 1.582324 13 C s 354 -1.225283 13 C s 333 -1.197958 12 F s 272 1.165598 10 C px 246 -1.157921 9 F s 275 1.151205 10 C s 449 -1.133853 16 F s 242 -1.043973 9 F s 43 -0.988514 2 C s Vector 373 Occ=0.000000D+00 E= 6.463730D+00 MO Center= 1.7D-02, 2.8D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.162160 4 C s 43 -3.043527 2 C s 39 2.209681 2 C s 362 2.011205 13 C s 275 -1.916156 10 C s 103 1.550004 4 C py 97 -1.538444 4 C s 271 1.260776 10 C s 99 -1.144862 4 C py 278 -1.010909 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505227D+00 MO Center= -6.3D-01, 1.7D-01, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.540669 4 C s 188 -4.054847 7 C s 275 3.626427 10 C s 184 2.360669 7 C s 362 -1.827801 13 C s 43 -1.427248 2 C s 445 1.308866 16 F s 272 1.124673 10 C px 155 -1.072408 6 F s 102 1.054115 4 C px Vector 375 Occ=0.000000D+00 E= 6.516618D+00 MO Center= -8.2D-01, -3.2D-01, 1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.298777 7 C s 101 -4.701735 4 C s 275 -3.259334 10 C s 97 3.003903 4 C s 184 -2.935895 7 C s 271 2.305332 10 C s 39 -2.250065 2 C s 191 1.122845 7 C pz 358 -1.123395 13 C s 189 -1.059262 7 C px Vector 376 Occ=0.000000D+00 E= 6.529526D+00 MO Center= 7.4D-01, 1.1D-01, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.205493 7 C s 275 -2.080717 10 C s 97 1.591649 4 C s 101 1.410982 4 C s 159 -1.283219 6 F s 186 -1.233566 7 C py 185 -1.142890 7 C px 217 -1.132709 8 F s 43 -1.043234 2 C s 271 1.013471 10 C s Vector 377 Occ=0.000000D+00 E= 6.543542D+00 MO Center= -6.1D-01, -2.0D-01, -7.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.442248 4 C s 43 -3.236338 2 C s 188 3.218130 7 C s 362 -3.201268 13 C s 97 3.030914 4 C s 275 2.303784 10 C s 217 -2.087790 8 F s 130 -1.836932 5 F s 39 1.496858 2 C s 126 -1.475573 5 F s Vector 378 Occ=0.000000D+00 E= 6.559630D+00 MO Center= 6.9D-01, -1.4D-01, -3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.840285 10 C s 362 -5.461059 13 C s 184 3.218846 7 C s 188 2.765225 7 C s 246 -1.852000 9 F s 278 1.824230 10 C pz 271 1.794671 10 C s 333 -1.708907 12 F s 242 -1.583212 9 F s 187 -1.498776 7 C pz Vector 379 Occ=0.000000D+00 E= 6.575631D+00 MO Center= -5.0D-02, -1.9D-01, -7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.534826 7 C s 184 -3.485317 7 C s 97 3.457281 4 C s 101 3.025972 4 C s 271 -2.846850 10 C s 275 -2.432221 10 C s 189 1.851521 7 C px 39 1.812381 2 C s 304 1.559503 11 F s 43 1.400841 2 C s Vector 380 Occ=0.000000D+00 E= 6.582747D+00 MO Center= 1.2D+00, -2.8D-02, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.897712 10 C s 188 -7.386305 7 C s 271 4.994196 10 C s 184 -4.175382 7 C s 101 3.440114 4 C s 362 -2.982344 13 C s 333 -1.598277 12 F s 304 -1.588132 11 F s 267 -1.400797 10 C s 191 -1.132732 7 C pz Vector 381 Occ=0.000000D+00 E= 6.618730D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.275438 4 C s 43 -5.341151 2 C s 39 -4.864397 2 C s 97 3.970695 4 C s 103 1.390511 4 C py 358 1.221030 13 C s 14 1.190624 1 F s 35 1.109078 2 C s 186 1.083738 7 C py 246 -1.047463 9 F s Vector 382 Occ=0.000000D+00 E= 6.741563D+00 MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.250839 7 C s 275 -1.940215 10 C s 271 -1.558420 10 C s 184 1.495058 7 C s 101 1.470992 4 C s 43 -1.231820 2 C s 97 1.237528 4 C s 9 1.002358 1 F pz 39 -0.944098 2 C s 5 -0.744298 1 F pz Vector 383 Occ=0.000000D+00 E= 6.783000D+00 MO Center= 6.1D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.556874 4 C s 385 -1.119405 14 F py 97 1.062685 4 C s 188 -0.983790 7 C s 360 0.844385 13 C py 381 0.826471 14 F py 356 -0.675937 13 C py 273 -0.656547 10 C py 442 0.640885 16 F px 391 0.637664 14 F s Vector 384 Occ=0.000000D+00 E= 6.819398D+00 MO Center= 2.8D-01, -4.0D-01, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.875364 4 C pz 273 -0.771974 10 C py 211 -0.679390 8 F py 329 0.679053 12 F s 297 -0.650195 11 F px 290 0.641584 10 C dzz 185 -0.625437 7 C px 155 0.589652 6 F s 104 0.566054 4 C pz 126 -0.566036 5 F s Vector 385 Occ=0.000000D+00 E= 6.829582D+00 MO Center= 4.8D-01, -5.4D-02, 1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.973967 7 C s 188 1.957340 7 C s 358 -1.391357 13 C s 362 -1.187781 13 C s 442 -0.978529 16 F px 101 -0.946456 4 C s 180 -0.936327 7 C s 271 0.898081 10 C s 186 -0.879481 7 C py 355 -0.860969 13 C px Vector 386 Occ=0.000000D+00 E= 6.876567D+00 MO Center= -4.9D-02, -5.9D-02, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.820748 7 C s 101 -2.890030 4 C s 275 -2.344418 10 C s 43 1.033289 2 C s 184 0.936450 7 C s 115 -0.820223 4 C dyz 186 0.685002 7 C py 297 -0.680827 11 F px 200 0.666156 7 C dxz 190 0.651771 7 C py Vector 387 Occ=0.000000D+00 E= 6.936963D+00 MO Center= 5.8D-01, -4.0D-01, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.200775 2 C s 358 -0.994083 13 C s 211 0.909337 8 F py 288 0.748483 10 C dyy 99 0.739790 4 C py 241 -0.733890 9 F pz 327 0.716667 12 F py 362 0.705621 13 C s 190 -0.695536 7 C py 97 0.670751 4 C s Vector 388 Occ=0.000000D+00 E= 8.668535D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.434330 13 C s 271 -9.879814 10 C s 184 3.656610 7 C s 354 3.254141 13 C s 372 -3.026230 13 C dxx 375 -3.034715 13 C dyy 377 -2.974903 13 C dzz 366 -2.479660 13 C dxx 369 -2.478108 13 C dyy 371 -2.434552 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.677240D+00 MO Center= -3.1D-02, -3.4D-01, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.315967 7 C s 97 -8.920284 4 C s 358 -4.739149 13 C s 271 -3.617560 10 C s 180 2.794851 7 C s 203 -2.774661 7 C dzz 198 -2.733952 7 C dxx 201 -2.712064 7 C dyy 39 2.330720 2 C s 195 -2.212652 7 C dyy Vector 390 Occ=0.000000D+00 E= 8.700227D+00 MO Center= -1.1D+00, 6.4D-01, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.531939 2 C s 97 -6.398554 4 C s 271 4.635193 10 C s 184 -4.134919 7 C s 35 3.349659 2 C s 53 -2.994538 2 C dxx 58 -2.848324 2 C dzz 56 -2.827891 2 C dyy 358 2.633935 13 C s 101 -2.506737 4 C s Vector 391 Occ=0.000000D+00 E= 8.722167D+00 MO Center= -5.8D-01, 2.7D-01, -3.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.506286 4 C s 271 -5.666609 10 C s 39 5.351717 2 C s 358 -3.495630 13 C s 35 3.196712 2 C s 93 2.701069 4 C s 267 -2.259121 10 C s 101 -2.135824 4 C s 114 -2.032203 4 C dyy 354 -2.032533 13 C s Vector 392 Occ=0.000000D+00 E= 8.772724D+00 MO Center= 2.4D-01, -1.8D-01, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.586832 7 C s 271 6.337587 10 C s 97 4.402673 4 C s 180 3.300241 7 C s 267 3.064231 10 C s 93 2.558333 4 C s 192 -1.942845 7 C dxx 197 -1.921583 7 C dzz 198 -1.923198 7 C dxx 203 -1.897332 7 C dzz Vector 393 Occ=0.000000D+00 E= 8.983923D+00 MO Center= 4.3D-01, -3.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.538710 4 C s 188 -1.260593 7 C s 275 1.089330 10 C s 397 -0.950032 14 F dxz 39 -0.865868 2 C s 457 0.765120 16 F dyz 271 0.659109 10 C s 428 -0.617687 15 F dyz 426 0.589841 15 F dxz 101 0.535310 4 C s Vector 394 Occ=0.000000D+00 E= 8.992619D+00 MO Center= 8.1D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.795494 4 C s 188 0.725281 7 C s 428 -0.726524 15 F dyz 39 -0.606257 2 C s 395 0.550016 14 F dxx 425 0.545438 15 F dxy 400 -0.526272 14 F dzz 251 -0.520838 9 F dxy 223 0.499415 8 F dxz 43 -0.457820 2 C s Vector 395 Occ=0.000000D+00 E= 9.008063D+00 MO Center= -6.9D-02, -3.1D-02, 9.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.177555 7 C s 39 1.129769 2 C s 358 -1.084217 13 C s 184 -0.858101 7 C s 457 0.856079 16 F dyz 97 -0.661293 4 C s 271 0.585947 10 C s 454 0.588730 16 F dxy 14 -0.541353 1 F s 425 0.525086 15 F dxy Vector 396 Occ=0.000000D+00 E= 9.009498D+00 MO Center= 4.3D-01, 1.5D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.936687 2 C s 425 0.649017 15 F dxy 78 -0.609497 3 F dxz 312 -0.563774 11 F dyz 184 -0.493957 7 C s 254 0.387691 9 F dyz 428 -0.383686 15 F dyz 358 0.370743 13 C s 329 -0.342155 12 F s 20 -0.331503 1 F dxz Vector 397 Occ=0.000000D+00 E= 9.010022D+00 MO Center= -1.1D+00, -2.7D-01, -8.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.217713 7 C s 97 1.164409 4 C s 39 -0.980809 2 C s 101 0.753017 4 C s 136 -0.682085 5 F dxz 138 0.669226 5 F dyz 167 0.618419 6 F dyz 187 -0.552155 7 C pz 184 -0.527182 7 C s 165 -0.485812 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.020718D+00 MO Center= 7.8D-01, 1.3D-01, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.204562 13 C s 39 1.182030 2 C s 312 -0.917735 11 F dyz 97 0.845608 4 C s 339 0.844085 12 F dxz 188 0.826329 7 C s 362 -0.736794 13 C s 275 0.554980 10 C s 213 0.547790 8 F s 254 -0.445565 9 F dyz Vector 399 Occ=0.000000D+00 E= 9.023972D+00 MO Center= -1.4D-01, -6.0D-02, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.968340 7 C s 101 -0.832162 4 C s 251 0.773061 9 F dxy 126 -0.634124 5 F s 39 -0.603638 2 C s 358 -0.531568 13 C s 271 -0.515855 10 C s 78 0.501057 3 F dxz 275 -0.481364 10 C s 100 0.474816 4 C pz Vector 400 Occ=0.000000D+00 E= 9.025996D+00 MO Center= 1.1D+00, -3.0D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.019606 4 C s 223 0.749052 8 F dxz 312 -0.697450 11 F dyz 275 0.589046 10 C s 188 0.582173 7 C s 362 -0.575319 13 C s 425 -0.500711 15 F dxy 426 0.481556 15 F dxz 35 0.475977 2 C s 39 0.446561 2 C s Vector 401 Occ=0.000000D+00 E= 9.067813D+00 MO Center= -2.6D-01, 6.4D-01, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.854638 10 C s 80 0.604562 3 F dyz 362 0.538359 13 C s 77 0.485780 3 F dxy 39 -0.478817 2 C s 101 -0.474773 4 C s 72 0.468446 3 F s 285 -0.464383 10 C dxx 19 -0.459203 1 F dxy 14 -0.444853 1 F s Vector 402 Occ=0.000000D+00 E= 9.082785D+00 MO Center= -3.3D-01, -2.3D-01, -6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.058240 10 C s 358 0.801484 13 C s 135 0.581035 5 F dxy 251 -0.536660 9 F dxy 39 -0.486232 2 C s 164 -0.467279 6 F dxy 267 0.456826 10 C s 136 0.450030 5 F dxz 187 -0.449054 7 C pz 362 -0.450707 13 C s Vector 403 Occ=0.000000D+00 E= 9.087339D+00 MO Center= -7.7D-02, 6.1D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.190849 10 C s 275 1.030759 10 C s 101 0.764391 4 C s 43 -0.737985 2 C s 77 0.736017 3 F dxy 39 0.601093 2 C s 19 -0.594054 1 F dxy 80 0.591164 3 F dyz 362 -0.559402 13 C s 180 -0.552983 7 C s Vector 404 Occ=0.000000D+00 E= 9.097974D+00 MO Center= 5.3D-01, -6.2D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.916457 14 F dxy 397 0.860231 14 F dxz 39 -0.604761 2 C s 180 0.547044 7 C s 454 -0.474542 16 F dxy 402 -0.464610 14 F dxy 403 -0.445040 14 F dxz 271 0.438008 10 C s 428 -0.413876 15 F dyz 184 -0.380632 7 C s Vector 405 Occ=0.000000D+00 E= 9.106155D+00 MO Center= 2.6D-01, 1.1D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.957352 7 C s 39 0.932276 2 C s 455 -0.684663 16 F dxz 101 0.657351 4 C s 275 -0.646365 10 C s 271 -0.564441 10 C s 180 -0.549177 7 C s 362 0.524357 13 C s 339 0.502223 12 F dxz 77 -0.489722 3 F dxy Vector 406 Occ=0.000000D+00 E= 9.114232D+00 MO Center= -9.6D-01, 3.6D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.622658 13 C s 97 -0.893046 4 C s 184 0.833100 7 C s 19 0.804991 1 F dxy 180 -0.680490 7 C s 43 0.615820 2 C s 185 -0.519554 7 C px 466 0.488832 17 H s 188 -0.452097 7 C s 333 -0.440878 12 F s Vector 407 Occ=0.000000D+00 E= 9.119164D+00 MO Center= -5.9D-01, 2.6D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.166785 4 C s 19 -0.940286 1 F dxy 164 -0.794218 6 F dxy 362 -0.748314 13 C s 275 0.720053 10 C s 358 -0.675291 13 C s 271 0.545828 10 C s 77 -0.508026 3 F dxy 254 0.503734 9 F dyz 25 0.490139 1 F dxy Vector 408 Occ=0.000000D+00 E= 9.126094D+00 MO Center= 6.3D-01, -2.8D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.580391 4 C s 358 -1.482613 13 C s 271 1.340004 10 C s 93 0.672383 4 C s 354 0.617956 13 C s 184 0.589769 7 C s 362 -0.564424 13 C s 189 0.539937 7 C px 372 0.489260 13 C dxx 360 0.473799 13 C py Vector 409 Occ=0.000000D+00 E= 9.133824D+00 MO Center= -2.7D-01, -2.0D-01, -4.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.274439 10 C s 101 1.071793 4 C s 362 -0.739047 13 C s 338 -0.719451 12 F dxy 188 -0.713726 7 C s 39 -0.624307 2 C s 43 -0.621183 2 C s 97 -0.600070 4 C s 223 -0.505843 8 F dxz 130 0.503059 5 F s Vector 410 Occ=0.000000D+00 E= 9.140452D+00 MO Center= 6.8D-01, 1.8D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.427145 10 C s 186 -0.728752 7 C py 43 0.707748 2 C s 309 -0.710518 11 F dxy 251 0.672328 9 F dxy 252 0.639261 9 F dxz 362 -0.620396 13 C s 225 0.602230 8 F dyz 39 0.591278 2 C s 273 0.527191 10 C py Vector 411 Occ=0.000000D+00 E= 9.148262D+00 MO Center= 4.4D-01, -2.5D-01, 8.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.361040 13 C s 354 -0.892339 13 C s 184 -0.827135 7 C s 97 0.795246 4 C s 271 -0.677523 10 C s 164 -0.638159 6 F dxy 188 0.625882 7 C s 339 -0.585888 12 F dxz 43 -0.575002 2 C s 35 -0.526875 2 C s Vector 412 Occ=0.000000D+00 E= 9.149860D+00 MO Center= -4.1D-01, 3.3D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.249250 4 C s 39 -0.836660 2 C s 77 -0.654167 3 F dxy 43 -0.640040 2 C s 93 -0.626815 4 C s 35 0.580954 2 C s 114 -0.519766 4 C dyy 20 0.506705 1 F dxz 19 -0.469897 1 F dxy 165 -0.427875 6 F dxz Vector 413 Occ=0.000000D+00 E= 9.162396D+00 MO Center= -6.1D-01, 7.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.659498 4 C s 39 -1.320301 2 C s 97 1.161391 4 C s 43 -0.684946 2 C s 358 0.644927 13 C s 42 -0.609354 2 C pz 184 0.586071 7 C s 338 -0.578817 12 F dxy 19 -0.559148 1 F dxy 188 -0.535482 7 C s Vector 414 Occ=0.000000D+00 E= 9.173703D+00 MO Center= 2.1D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.860565 10 C s 267 -1.227552 10 C s 275 1.193516 10 C s 39 0.721944 2 C s 333 -0.588327 12 F s 304 -0.561629 11 F s 288 -0.519623 10 C dyy 285 -0.513868 10 C dxx 425 0.485558 15 F dxy 458 0.466785 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183560D+00 MO Center= -3.6D-01, 1.2D-01, -3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.528292 7 C s 97 -1.373602 4 C s 100 -1.051753 4 C pz 358 -0.919902 13 C s 101 0.796767 4 C s 273 0.711937 10 C py 180 -0.666041 7 C s 188 -0.658421 7 C s 272 -0.604608 10 C px 309 -0.582657 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186998D+00 MO Center= 1.8D-01, 7.5D-02, -2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.475897 7 C s 271 -1.910059 10 C s 97 -1.510169 4 C s 180 -1.480186 7 C s 201 -0.839120 7 C dyy 198 -0.800133 7 C dxx 203 -0.790254 7 C dzz 272 0.709218 10 C px 339 0.709192 12 F dxz 312 0.679832 11 F dyz Vector 417 Occ=0.000000D+00 E= 9.215952D+00 MO Center= 1.7D-01, -2.8D-03, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.886361 2 C s 358 -1.789709 13 C s 97 1.486620 4 C s 271 -1.408704 10 C s 186 -0.887463 7 C py 275 -0.856357 10 C s 187 0.760330 7 C pz 254 -0.739681 9 F dyz 35 -0.678529 2 C s 93 -0.647000 4 C s Vector 418 Occ=0.000000D+00 E= 9.222865D+00 MO Center= 2.6D-01, -6.2D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.913154 10 C s 188 2.343338 7 C s 97 2.223062 4 C s 223 0.988654 8 F dxz 267 -0.896506 10 C s 101 -0.849080 4 C s 155 -0.819241 6 F s 100 -0.715481 4 C pz 275 -0.690381 10 C s 290 -0.691871 10 C dzz Vector 419 Occ=0.000000D+00 E= 9.225965D+00 MO Center= 6.1D-02, -1.1D-01, 6.6D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.376934 10 C s 97 -1.904089 4 C s 358 -1.515708 13 C s 101 1.186712 4 C s 275 -1.013295 10 C s 267 -0.908462 10 C s 242 0.851342 9 F s 93 0.787742 4 C s 213 -0.776707 8 F s 186 -0.765484 7 C py Vector 420 Occ=0.000000D+00 E= 9.242263D+00 MO Center= 5.0D-01, -2.1D-01, 1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.764630 4 C s 271 -1.738871 10 C s 184 -1.710604 7 C s 275 -0.927240 10 C s 457 0.848477 16 F dyz 359 -0.738895 13 C px 399 -0.719299 14 F dyz 180 0.603694 7 C s 420 0.606497 15 F s 429 -0.548425 15 F dzz Vector 421 Occ=0.000000D+00 E= 9.259731D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.061456 7 C s 275 0.918410 10 C s 455 0.845464 16 F dxz 428 0.744015 15 F dyz 329 0.684376 12 F s 188 -0.605335 7 C s 396 0.586364 14 F dxy 399 -0.571180 14 F dyz 300 -0.551167 11 F s 454 -0.520126 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.299068D+00 MO Center= -9.8D-01, 9.5D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.709140 2 C s 97 1.652678 4 C s 271 -1.142219 10 C s 93 -0.735032 4 C s 78 0.714906 3 F dxz 80 -0.710634 3 F dyz 275 0.693007 10 C s 40 0.655047 2 C px 184 -0.613962 7 C s 20 -0.608874 1 F dxz Vector 423 Occ=0.000000D+00 E= 9.307137D+00 MO Center= -1.1D+00, 2.3D-01, -6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.128002 10 C s 184 -1.566374 7 C s 97 1.212774 4 C s 358 -1.157709 13 C s 20 -0.687366 1 F dxz 267 -0.583991 10 C s 225 0.559050 8 F dyz 180 0.535321 7 C s 19 -0.510886 1 F dxy 167 -0.478874 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.318833D+00 MO Center= 1.7D-01, -1.7D-02, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.610614 7 C s 274 0.693722 10 C pz 39 -0.635414 2 C s 341 -0.621942 12 F dyz 271 -0.614119 10 C s 180 -0.568903 7 C s 187 0.553930 7 C pz 97 -0.544853 4 C s 310 -0.526208 11 F dxz 20 0.521003 1 F dxz Vector 425 Occ=0.000000D+00 E= 9.340402D+00 MO Center= 4.3D-01, 2.0D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.089665 7 C s 97 -0.983997 4 C s 341 0.900458 12 F dyz 362 -0.621093 13 C s 347 -0.582859 12 F dyz 225 -0.527372 8 F dyz 180 -0.524498 7 C s 358 0.525734 13 C s 310 -0.518111 11 F dxz 101 0.509558 4 C s Vector 426 Occ=0.000000D+00 E= 9.373666D+00 MO Center= 2.8D-01, -3.6D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.242259 7 C s 271 1.604943 10 C s 39 -1.570026 2 C s 358 -1.102104 13 C s 180 -0.981210 7 C s 310 0.848794 11 F dxz 267 -0.791140 10 C s 35 0.647654 2 C s 43 -0.581944 2 C s 316 -0.561239 11 F dxz Vector 427 Occ=0.000000D+00 E= 9.427458D+00 MO Center= 7.9D-01, -3.3D-01, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.523455 10 C s 184 -2.131440 7 C s 97 -1.480344 4 C s 39 1.236245 2 C s 267 -1.142572 10 C s 180 1.019865 7 C s 310 -0.739831 11 F dxz 399 -0.669584 14 F dyz 358 0.639724 13 C s 198 0.558412 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.431451D+00 MO Center= 3.8D-02, 2.8D-01, -6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.398584 10 C s 184 -1.277992 7 C s 101 -1.177260 4 C s 275 0.890334 10 C s 188 0.866675 7 C s 185 0.718334 7 C px 289 0.703768 10 C dyz 267 -0.656086 10 C s 55 0.636474 2 C dxz 341 -0.591532 12 F dyz Vector 429 Occ=0.000000D+00 E= 9.456139D+00 MO Center= 7.0D-01, -3.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.115176 4 C s 358 1.179216 13 C s 184 -1.123299 7 C s 222 -1.037051 8 F dxy 341 -0.958372 12 F dyz 93 -0.891689 4 C s 271 -0.867259 10 C s 228 0.711705 8 F dxy 347 0.660680 12 F dyz 188 0.606170 7 C s Vector 430 Occ=0.000000D+00 E= 9.514944D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.750199 7 C s 275 -1.243088 10 C s 115 1.112954 4 C dyz 113 -0.839847 4 C dxz 39 -0.726305 2 C s 57 0.692776 2 C dyz 199 0.677554 7 C dxy 271 0.658143 10 C s 200 -0.648478 7 C dxz 55 -0.587890 2 C dxz Vector 431 Occ=0.000000D+00 E= 9.549989D+00 MO Center= -7.6D-01, 1.2D-01, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.036197 4 C s 39 -1.947934 2 C s 188 1.928715 7 C s 184 -1.907023 7 C s 101 -1.209898 4 C s 358 -0.984864 13 C s 271 0.914046 10 C s 116 -0.874579 4 C dzz 58 0.770122 2 C dzz 165 -0.773865 6 F dxz Vector 432 Occ=0.000000D+00 E= 9.581223D+00 MO Center= 4.4D-01, 4.3D-01, -5.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.863034 10 C s 271 -1.136891 10 C s 358 1.137825 13 C s 101 -1.125239 4 C s 97 0.962930 4 C s 188 -0.853870 7 C s 286 -0.857481 10 C dxy 338 0.831332 12 F dxy 39 -0.746210 2 C s 184 0.725726 7 C s Vector 433 Occ=0.000000D+00 E= 9.604597D+00 MO Center= -1.2D-01, 3.1D-01, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.667399 4 C s 39 -1.231697 2 C s 271 -0.803124 10 C s 338 -0.798863 12 F dxy 286 0.756052 10 C dxy 112 -0.737649 4 C dxy 225 -0.687038 8 F dyz 54 -0.632277 2 C dxy 202 0.621408 7 C dyz 344 0.616794 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.607418D+00 MO Center= -3.1D-01, -3.4D-01, -7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.049300 4 C s 200 1.043428 7 C dxz 113 0.853770 4 C dxz 112 -0.835804 4 C dxy 202 -0.789531 7 C dyz 225 0.753125 8 F dyz 93 -0.725455 4 C s 289 -0.716616 10 C dyz 231 -0.589006 8 F dyz 101 -0.577173 4 C s Vector 435 Occ=0.000000D+00 E= 9.657409D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.322938 13 C s 373 -1.314028 13 C dxy 396 0.932439 14 F dxy 416 0.907643 15 F s 372 -0.847428 13 C dxx 402 -0.747224 14 F dxy 290 0.717933 10 C dzz 287 0.679138 10 C dxz 426 -0.621748 15 F dxz 419 -0.584244 15 F pz Vector 436 Occ=0.000000D+00 E= 9.674297D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.205619 13 C dyz 455 1.017646 16 F dxz 289 0.854449 10 C dyz 399 -0.857318 14 F dyz 461 -0.854719 16 F dxz 445 0.818134 16 F s 387 -0.813674 14 F s 184 0.741940 7 C s 287 -0.729348 10 C dxz 405 0.716038 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.737581D+00 MO Center= -6.4D-02, -4.5D-02, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.597376 13 C s 184 2.773716 7 C s 271 -2.365842 10 C s 275 2.235883 10 C s 97 -1.640787 4 C s 39 1.568652 2 C s 362 -1.496934 13 C s 101 -1.321731 4 C s 375 -1.316482 13 C dyy 445 1.246226 16 F s Vector 438 Occ=0.000000D+00 E= 9.756669D+00 MO Center= -5.7D-01, 2.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.752093 13 C s 39 -2.909197 2 C s 275 2.069658 10 C s 97 1.480229 4 C s 271 -1.466178 10 C s 362 -1.357722 13 C s 375 -1.329977 13 C dyy 68 -1.269449 3 F s 372 -1.265544 13 C dxx 101 -1.185240 4 C s Vector 439 Occ=0.000000D+00 E= 9.775808D+00 MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.066146 1 F s 68 -1.641409 3 F s 101 1.638608 4 C s 42 -1.622782 2 C pz 100 -1.268712 4 C pz 38 -1.147425 2 C pz 22 -1.115217 1 F dyz 57 -1.110941 2 C dyz 188 1.113517 7 C s 43 -1.100223 2 C s Vector 440 Occ=0.000000D+00 E= 9.798075D+00 MO Center= 1.6D-01, -2.4D-01, -3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.897625 10 C s 300 -1.901193 11 F s 362 -1.679620 13 C s 155 -1.646705 6 F s 188 1.625185 7 C s 126 1.460682 5 F s 100 -1.281461 4 C pz 242 -1.248240 9 F s 43 -1.197677 2 C s 304 -1.089355 11 F s Vector 441 Occ=0.000000D+00 E= 9.805217D+00 MO Center= 6.7D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.818538 12 F s 273 -1.975314 10 C py 331 -1.470787 12 F py 126 -1.450240 5 F s 213 -1.349441 8 F s 242 1.299474 9 F s 333 1.272466 12 F s 186 -1.262451 7 C py 100 1.189466 4 C pz 416 1.172434 15 F s Vector 442 Occ=0.000000D+00 E= 9.818676D+00 MO Center= 4.9D-02, -5.9D-02, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.554973 10 C s 126 2.100915 5 F s 300 1.701504 11 F s 416 1.490595 15 F s 100 -1.241044 4 C pz 272 -1.239513 10 C px 184 -1.141114 7 C s 285 -1.140755 10 C dxx 101 -1.035154 4 C s 288 -1.038708 10 C dyy Vector 443 Occ=0.000000D+00 E= 9.836202D+00 MO Center= 1.6D-01, -9.4D-01, -8.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.915748 8 F s 186 2.316814 7 C py 271 -1.908684 10 C s 97 1.804047 4 C s 39 -1.776112 2 C s 242 -1.597028 9 F s 215 1.505299 8 F py 155 1.463030 6 F s 101 -1.199174 4 C s 201 -1.190976 7 C dyy Vector 444 Occ=0.000000D+00 E= 9.850679D+00 MO Center= -5.9D-02, -4.7D-01, 5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.777129 4 C s 155 1.778535 6 F s 387 1.785258 14 F s 360 1.594235 13 C py 445 -1.122143 16 F s 300 -1.051590 11 F s 68 1.044845 3 F s 116 -1.042504 4 C dzz 389 1.005437 14 F py 391 0.986261 14 F s Vector 445 Occ=0.000000D+00 E= 9.857884D+00 MO Center= 6.8D-01, -2.0D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.410614 7 C s 242 2.663175 9 F s 358 -2.127315 13 C s 416 -1.954020 15 F s 187 1.709088 7 C pz 359 1.693846 13 C px 203 -1.366752 7 C dzz 449 1.288094 16 F s 101 -1.269445 4 C s 43 1.236001 2 C s Vector 446 Occ=0.000000D+00 E= 9.868028D+00 MO Center= 4.1D-01, -3.9D-01, 5.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.131957 7 C s 213 -1.700017 8 F s 445 1.682410 16 F s 184 -1.647422 7 C s 271 1.545556 10 C s 242 -1.245950 9 F s 300 1.225638 11 F s 362 -1.089161 13 C s 359 1.002835 13 C px 39 0.996294 2 C s Vector 447 Occ=0.000000D+00 E= 9.877675D+00 MO Center= 7.3D-01, -2.2D-01, 5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.469148 10 C s 97 2.278042 4 C s 275 2.210544 10 C s 300 -1.929875 11 F s 387 -1.798283 14 F s 329 -1.491280 12 F s 155 1.335287 6 F s 285 1.339183 10 C dxx 272 1.289981 10 C px 358 1.285624 13 C s Vector 448 Occ=0.000000D+00 E= 2.298572D+01 MO Center= -8.0D-01, 1.1D+00, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.442672 10 C s 64 5.376894 3 F s 101 -4.744736 4 C s 6 -4.193761 1 F s 188 4.103306 7 C s 68 3.733999 3 F s 10 -3.015494 1 F s 383 2.916197 14 F s 362 2.664404 13 C s 43 2.412837 2 C s Vector 449 Occ=0.000000D+00 E= 2.302446D+01 MO Center= 1.2D+00, 4.7D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.844107 15 F s 416 5.094473 15 F s 441 -3.748043 16 F s 424 -2.765672 15 F dxx 427 -2.752086 15 F dyy 429 -2.762799 15 F dzz 445 -2.737837 16 F s 275 -2.722591 10 C s 433 -2.341442 15 F dyy 296 2.326593 11 F s Vector 450 Occ=0.000000D+00 E= 2.305826D+01 MO Center= 1.6D-01, -3.8D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.555978 14 F s 101 -5.030666 4 C s 387 4.181036 14 F s 441 -3.403177 16 F s 64 -2.653234 3 F s 6 2.624693 1 F s 445 -2.476627 16 F s 412 -2.328647 15 F s 395 -2.246769 14 F dxx 398 -2.251483 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.317021D+01 MO Center= -2.1D-01, -2.8D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.460872 6 F s 296 4.274161 11 F s 155 4.248658 6 F s 188 -3.482320 7 C s 300 3.312682 11 F s 64 -2.909045 3 F s 101 2.872955 4 C s 122 -2.347876 5 F s 163 -2.217063 6 F dxx 168 -2.221753 6 F dzz Vector 452 Occ=0.000000D+00 E= 2.324170D+01 MO Center= 8.8D-02, -3.6D-02, -9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.898468 9 F s 242 4.375480 9 F s 209 -3.850615 8 F s 213 -3.480574 8 F s 6 3.424608 1 F s 43 2.763972 2 C s 10 2.515948 1 F s 64 2.378020 3 F s 250 -2.026625 9 F dxx 253 -2.025075 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327213D+01 MO Center= 3.2D-01, 2.7D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.567662 11 F s 300 4.014566 11 F s 64 3.326815 3 F s 325 -3.137282 12 F s 329 -2.769202 12 F s 68 2.660218 3 F s 43 2.643640 2 C s 122 2.615250 5 F s 151 -2.570983 6 F s 126 2.484467 5 F s Vector 454 Occ=0.000000D+00 E= 2.330292D+01 MO Center= -2.2D-01, -1.0D-01, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.975567 1 F s 275 -3.494485 10 C s 383 3.494553 14 F s 209 3.410746 8 F s 10 3.384193 1 F s 441 3.165284 16 F s 213 3.077886 8 F s 387 2.854458 14 F s 362 2.652243 13 C s 445 2.557720 16 F s Vector 455 Occ=0.000000D+00 E= 2.337463D+01 MO Center= 9.0D-03, -8.4D-02, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.823949 16 F s 445 4.019776 16 F s 238 3.411742 9 F s 383 3.189521 14 F s 242 3.155267 9 F s 6 -2.989368 1 F s 387 2.682408 14 F s 362 2.652450 13 C s 10 -2.376781 1 F s 209 -2.272603 8 F s Vector 456 Occ=0.000000D+00 E= 2.348543D+01 MO Center= -2.4D-02, -6.1D-01, -7.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.570134 7 C s 101 -10.558239 4 C s 275 -7.685142 10 C s 209 4.164372 8 F s 122 -3.996008 5 F s 238 3.730632 9 F s 126 -3.492141 5 F s 213 3.467511 8 F s 242 3.036377 9 F s 325 -2.813236 12 F s Vector 457 Occ=0.000000D+00 E= 2.351800D+01 MO Center= -3.3D-01, -2.0D-01, -3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.822759 4 C s 275 -10.805238 10 C s 43 -6.644334 2 C s 122 5.059632 5 F s 126 4.792408 5 F s 362 3.930190 13 C s 325 -3.772197 12 F s 188 3.624404 7 C s 329 -3.511305 12 F s 151 3.116862 6 F s Vector 458 Occ=0.000000D+00 E= 2.355345D+01 MO Center= 6.7D-01, 1.4D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.186472 10 C s 188 7.116459 7 C s 362 -6.455049 13 C s 325 4.930155 12 F s 329 4.742202 12 F s 184 -3.920855 7 C s 209 3.705390 8 F s 213 3.710792 8 F s 242 3.267874 9 F s 238 3.242006 9 F s Vector 459 Occ=0.000000D+00 E= 3.558689D+01 MO Center= -8.0D-01, 3.3D-01, -6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.692819 2 C s 97 6.772201 4 C s 184 6.155680 7 C s 271 3.401160 10 C s 35 3.323803 2 C s 358 3.328456 13 C s 31 -3.007493 2 C s 93 2.287337 4 C s 56 -2.267140 2 C dyy 53 -2.239511 2 C dxx Vector 460 Occ=0.000000D+00 E= 3.579045D+01 MO Center= 9.7D-02, 2.6D-01, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.024136 10 C s 39 -7.874722 2 C s 358 6.281466 13 C s 184 3.738443 7 C s 263 -2.836196 10 C s 97 -2.651452 4 C s 267 2.644130 10 C s 290 -2.573046 10 C dzz 31 2.540498 2 C s 354 2.490517 13 C s Vector 461 Occ=0.000000D+00 E= 3.601062D+01 MO Center= -2.7D-01, -7.1D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.221976 13 C s 97 -8.836873 4 C s 39 8.262550 2 C s 184 -3.820575 7 C s 350 -3.049314 13 C s 375 -2.874867 13 C dyy 377 -2.875711 13 C dzz 372 -2.844767 13 C dxx 89 2.532147 4 C s 111 2.445330 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635806D+01 MO Center= -3.2D-01, -1.9D-01, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.696800 4 C s 358 8.222405 13 C s 184 -6.882812 7 C s 39 -5.422580 2 C s 271 -5.169364 10 C s 89 -3.157630 4 C s 116 -3.013401 4 C dzz 114 -2.945964 4 C dyy 111 -2.907834 4 C dxx 93 2.417969 4 C s Vector 463 Occ=0.000000D+00 E= 3.638664D+01 MO Center= 6.1D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.277391 7 C s 271 -12.005337 10 C s 358 4.798727 13 C s 39 -3.338919 2 C s 176 -3.227012 7 C s 201 -3.135263 7 C dyy 97 -3.098087 4 C s 198 -3.107418 7 C dxx 203 -3.065279 7 C dzz 263 3.075809 10 C s Vector 464 Occ=0.000000D+00 E= 8.517378D+01 MO Center= -7.9D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.928936 10 C s 101 4.136134 4 C s 64 -3.503254 3 F s 188 -3.471063 7 C s 68 -3.400263 3 F s 60 2.844060 3 F s 6 2.691197 1 F s 10 2.678880 1 F s 362 -2.552104 13 C s 2 -2.200663 1 F s Vector 465 Occ=0.000000D+00 E= 8.529565D+01 MO Center= 1.0D+00, 7.5D-02, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.085943 15 F s 412 3.899576 15 F s 275 -3.303500 10 C s 408 -3.189855 15 F s 445 -2.642880 16 F s 441 -2.564985 16 F s 188 2.112534 7 C s 437 2.103844 16 F s 407 2.087797 15 F s 300 1.717977 11 F s Vector 466 Occ=0.000000D+00 E= 8.542244D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.180547 4 C s 387 -3.776251 14 F s 383 -3.571228 14 F s 379 2.925793 14 F s 43 -2.188031 2 C s 445 2.065081 16 F s 441 2.031903 16 F s 416 1.995298 15 F s 378 -1.912305 14 F s 412 1.896603 15 F s Vector 467 Occ=0.000000D+00 E= 8.579491D+01 MO Center= -2.4D-01, -2.6D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.761949 6 F s 151 3.418549 6 F s 300 2.890594 11 F s 147 -2.798432 6 F s 296 2.638461 11 F s 188 -2.541756 7 C s 292 -2.158519 11 F s 101 1.965953 4 C s 126 -1.821662 5 F s 146 1.821554 6 F s Vector 468 Occ=0.000000D+00 E= 8.610906D+01 MO Center= -2.1D-01, 3.7D-01, -7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.452171 9 F s 43 3.369323 2 C s 10 2.729908 1 F s 238 2.690802 9 F s 6 2.569177 1 F s 68 2.441916 3 F s 213 -2.396574 8 F s 234 -2.257863 9 F s 64 2.152933 3 F s 2 -2.070172 1 F s Vector 469 Occ=0.000000D+00 E= 8.620767D+01 MO Center= 4.7D-01, 3.6D-02, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.599794 11 F s 296 2.862988 11 F s 329 -2.554927 12 F s 292 -2.384994 11 F s 43 2.365897 2 C s 155 -2.165769 6 F s 126 2.134923 5 F s 325 -2.014535 12 F s 68 1.951106 3 F s 213 1.933698 8 F s Vector 470 Occ=0.000000D+00 E= 8.636006D+01 MO Center= -1.5D-01, -1.8D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.902015 10 C s 213 -3.196071 8 F s 10 -3.135828 1 F s 6 -2.600900 1 F s 362 -2.606322 13 C s 209 -2.472174 8 F s 387 -2.185785 14 F s 2 2.146555 1 F s 205 2.067395 8 F s 188 -2.017342 7 C s Vector 471 Occ=0.000000D+00 E= 8.654613D+01 MO Center= 2.0D-01, -2.2D-01, 8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.965424 16 F s 441 3.375824 16 F s 242 3.149648 9 F s 362 2.930195 13 C s 437 -2.755136 16 F s 387 2.481983 14 F s 238 2.433718 9 F s 188 2.410787 7 C s 383 2.127675 14 F s 234 -2.030163 9 F s Vector 472 Occ=0.000000D+00 E= 8.691983D+01 MO Center= -3.4D-02, -6.0D-01, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.162403 7 C s 101 -10.215952 4 C s 275 -7.579175 10 C s 126 -3.153417 5 F s 213 3.039973 8 F s 209 2.640654 8 F s 122 -2.556853 5 F s 242 2.550994 9 F s 238 2.291359 9 F s 329 -2.168706 12 F s Vector 473 Occ=0.000000D+00 E= 8.706649D+01 MO Center= -2.3D-01, -1.2D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.017639 10 C s 101 10.769704 4 C s 43 -6.173921 2 C s 126 4.271812 5 F s 362 4.110715 13 C s 329 -3.499183 12 F s 122 3.175818 5 F s 188 2.826677 7 C s 118 -2.647273 5 F s 325 -2.656545 12 F s Vector 474 Occ=0.000000D+00 E= 8.722482D+01 MO Center= 5.8D-01, 1.6D-02, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.662495 7 C s 275 5.889500 10 C s 362 -5.842855 13 C s 329 4.141893 12 F s 184 -3.866880 7 C s 213 3.549958 8 F s 242 3.240413 9 F s 325 2.971759 12 F s 43 -2.675893 2 C s 333 -2.554086 12 F s center of mass -------------- x = 0.03724751 y = -0.00435529 z = 0.03334115 moments of inertia (a.u.) ------------------ 3448.668175235199 320.889873814836 -781.063274569645 320.889873814836 3949.524726812289 224.421196712605 -781.063274569645 224.421196712605 2949.069227105484 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.680738 -1.144126 -1.144126 1.607513 1 0 1 0 0.112432 -0.274887 -0.274887 0.662206 1 0 0 1 -0.079104 -1.353622 -1.353622 2.628141 2 2 0 0 -60.282685 -449.639434 -449.639434 838.996184 2 1 1 0 -1.541769 79.397681 79.397681 -160.337130 2 1 0 1 1.958859 -189.979704 -189.979704 381.918266 2 0 2 0 -65.687889 -325.047779 -325.047779 584.407669 2 0 1 1 -0.629969 54.909009 54.909009 -110.447987 2 0 0 2 -65.181488 -564.652001 -564.652001 1064.122514 Saving state for dft with suffix hess /anfhome/eric.bylaska/Work/SNWC/arrows-183439/dft-b3lyp-183439.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 419.3 date: Tue Apr 9 18:14:42 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 419.8 Time prior to 1st pass: 419.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192564325 -2.78D+03 4.05D-05 3.83D-05 421.6 d= 0,ls=0.0,diis 2 -1289.8192629200 -6.49D-06 2.96D-06 5.83D-07 423.5 d= 0,ls=0.0,diis 3 -1289.8192629614 -4.15D-08 1.02D-06 4.34D-07 425.4 Total DFT energy = -1289.819262961421 One electron energy = -4755.687428151095 Coulomb energy = 2119.348906725004 Exchange-Corr. energy = -142.667468260531 Nuclear repulsion energy = 1489.186726725201 Numeric. integr. density = 130.000004684684 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.989503 3.434480 0.278025 0.000699 0.000254 0.000306 2 C -3.266964 2.250715 -1.969508 0.000000 0.000000 0.000000 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 427.5 date: Tue Apr 9 18:14:51 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 427.8 Time prior to 1st pass: 427.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192574239 -2.78D+03 4.04D-05 3.83D-05 429.6 d= 0,ls=0.0,diis 2 -1289.8192639182 -6.49D-06 3.01D-06 5.57D-07 431.4 d= 0,ls=0.0,diis 3 -1289.8192639626 -4.44D-08 1.01D-06 3.64D-07 433.4 Total DFT energy = -1289.819263962610 One electron energy = -4755.233926515748 Coulomb energy = 2119.116796517873 Exchange-Corr. energy = -142.667664174516 Nuclear repulsion energy = 1488.965530209781 Numeric. integr. density = 130.000005485420 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -3.009503 3.434480 0.278025 -0.000604 -0.000181 -0.000305 2 C -3.266964 2.250715 -1.969508 0.000000 0.000000 0.000000 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 435.5 date: Tue Apr 9 18:14:59 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 435.8 Time prior to 1st pass: 435.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192515773 -2.78D+03 5.01D-05 5.70D-05 437.6 d= 0,ls=0.0,diis 2 -1289.8192594556 -7.88D-06 4.76D-06 4.41D-06 439.6 d= 0,ls=0.0,diis 3 -1289.8192593537 1.02D-07 2.85D-06 6.15D-06 441.6 Total DFT energy = -1289.819259353747 One electron energy = -4755.087826468965 Coulomb energy = 2119.048079214108 Exchange-Corr. energy = -142.666778140318 Nuclear repulsion energy = 1488.887266041429 Numeric. integr. density = 130.000003288710 Total iterative time = 6.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.444480 0.278025 0.000260 0.001387 0.001286 2 C -3.266964 2.250715 -1.969508 0.000000 0.000000 0.000000 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 444.0 date: Tue Apr 9 18:15:07 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 444.5 Time prior to 1st pass: 444.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192520009 -2.78D+03 5.04D-05 5.73D-05 446.3 d= 0,ls=0.0,diis 2 -1289.8192599300 -7.93D-06 4.66D-06 4.21D-06 448.3 d= 0,ls=0.0,diis 3 -1289.8192598381 9.19D-08 2.78D-06 5.82D-06 450.3 Total DFT energy = -1289.819259838125 One electron energy = -4755.834061298820 Coulomb energy = 2119.417819081703 Exchange-Corr. energy = -142.668353611885 Nuclear repulsion energy = 1489.265335990877 Numeric. integr. density = 130.000006938675 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.424480 0.278025 -0.000171 -0.001322 -0.001315 2 C -3.266964 2.250715 -1.969508 0.000000 0.000000 0.000000 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 452.4 date: Tue Apr 9 18:15:15 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 452.8 Time prior to 1st pass: 452.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192392650 -2.78D+03 3.67D-05 1.08D-04 454.7 d= 0,ls=0.0,diis 2 -1289.8192504322 -1.12D-05 5.83D-06 1.26D-05 456.6 d= 0,ls=0.0,diis 3 -1289.8192503150 1.17D-07 4.44D-06 1.38D-05 458.4 Total DFT energy = -1289.819250314987 One electron energy = -4755.223956407218 Coulomb energy = 2119.118633312366 Exchange-Corr. energy = -142.665413915004 Nuclear repulsion energy = 1488.951486694868 Numeric. integr. density = 130.000005897992 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.288025 0.000343 0.001314 0.003088 2 C -3.266964 2.250715 -1.969508 0.000000 0.000000 0.000000 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 460.5 date: Tue Apr 9 18:15:24 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 460.8 Time prior to 1st pass: 460.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192387300 -2.78D+03 3.68D-05 1.10D-04 462.6 d= 0,ls=0.0,diis 2 -1289.8192500497 -1.13D-05 5.81D-06 1.25D-05 464.5 d= 0,ls=0.0,diis 3 -1289.8192499474 1.02D-07 4.36D-06 1.34D-05 466.3 Total DFT energy = -1289.819249947432 One electron energy = -4755.698838863505 Coulomb energy = 2119.347706867084 Exchange-Corr. energy = -142.669750490159 Nuclear repulsion energy = 1489.201632539149 Numeric. integr. density = 130.000004152864 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.268025 -0.000262 -0.001287 -0.003178 2 C -3.266964 2.250715 -1.969508 0.000000 0.000000 0.000000 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 468.4 date: Tue Apr 9 18:15:31 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 468.7 Time prior to 1st pass: 468.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192096857 -2.78D+03 7.49D-05 1.91D-04 470.5 d= 0,ls=0.0,diis 2 -1289.8192345278 -2.48D-05 7.40D-06 8.95D-06 472.3 d= 0,ls=0.0,diis 3 -1289.8192342636 2.64D-07 4.07D-06 1.36D-05 474.1 Total DFT energy = -1289.819234263625 One electron energy = -4755.693817016208 Coulomb energy = 2119.341137496454 Exchange-Corr. energy = -142.667253830818 Nuclear repulsion energy = 1489.200699086947 Numeric. integr. density = 130.000004548006 Total iterative time = 5.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000795 -0.000171 -0.000417 2 C -3.256964 2.250715 -1.969508 0.006300 0.000278 0.000307 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 477.2 date: Tue Apr 9 18:15:40 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 477.5 Time prior to 1st pass: 477.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192087411 -2.78D+03 7.48D-05 1.91D-04 479.3 d= 0,ls=0.0,diis 2 -1289.8192334838 -2.47D-05 7.44D-06 9.34D-06 481.2 d= 0,ls=0.0,diis 3 -1289.8192331896 2.94D-07 4.15D-06 1.44D-05 483.0 Total DFT energy = -1289.819233189633 One electron energy = -4755.227541066639 Coulomb energy = 2119.124639735443 Exchange-Corr. energy = -142.667905278371 Nuclear repulsion energy = 1488.951573419934 Numeric. integr. density = 130.000005506329 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000890 0.000245 0.000418 2 C -3.276964 2.250715 -1.969508 -0.006470 -0.000378 -0.000482 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 486.1 date: Tue Apr 9 18:15:49 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 486.5 Time prior to 1st pass: 486.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192163064 -2.78D+03 1.31D-04 2.02D-04 488.4 d= 0,ls=0.0,diis 2 -1289.8192405397 -2.42D-05 1.17D-05 1.91D-05 490.3 d= 0,ls=0.0,diis 3 -1289.8192397673 7.72D-07 6.33D-06 3.07D-05 492.3 Total DFT energy = -1289.819239767284 One electron energy = -4755.362402951419 Coulomb energy = 2119.178561590666 Exchange-Corr. energy = -142.665721805065 Nuclear repulsion energy = 1489.030323398534 Numeric. integr. density = 130.000004524824 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000115 -0.001288 -0.000983 2 C -3.266964 2.260715 -1.969508 0.000304 0.005082 0.000041 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 495.8 date: Tue Apr 9 18:15:59 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 496.3 Time prior to 1st pass: 496.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192145914 -2.78D+03 1.33D-04 2.02D-04 498.1 d= 0,ls=0.0,diis 2 -1289.8192386887 -2.41D-05 1.19D-05 2.01D-05 500.0 d= 0,ls=0.0,diis 3 -1289.8192378891 8.00D-07 6.53D-06 3.20D-05 501.9 Total DFT energy = -1289.819237889084 One electron energy = -4755.559700322056 Coulomb energy = 2119.287456707492 Exchange-Corr. energy = -142.669433234115 Nuclear repulsion energy = 1489.122438959596 Numeric. integr. density = 130.000005534996 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000202 0.001353 0.000959 2 C -3.266964 2.240715 -1.969508 -0.000317 -0.005219 -0.000158 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 504.9 date: Tue Apr 9 18:16:08 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 505.2 Time prior to 1st pass: 505.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192130481 -2.78D+03 9.59D-05 2.60D-04 507.0 d= 0,ls=0.0,diis 2 -1289.8192406283 -2.76D-05 1.08D-05 4.29D-05 508.9 d= 0,ls=0.0,diis 3 -1289.8192400627 5.66D-07 7.85D-06 4.80D-05 510.7 Total DFT energy = -1289.819240062707 One electron energy = -4755.543363023368 Coulomb energy = 2119.269836210754 Exchange-Corr. energy = -142.667465457178 Nuclear repulsion energy = 1489.121752207086 Numeric. integr. density = 130.000005374792 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000272 -0.000868 -0.002098 2 C -3.266964 2.250715 -1.959508 0.000398 0.000092 0.004797 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 513.8 date: Tue Apr 9 18:16:17 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 514.1 Time prior to 1st pass: 514.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192120468 -2.78D+03 9.62D-05 2.59D-04 516.0 d= 0,ls=0.0,diis 2 -1289.8192395599 -2.75D-05 1.08D-05 4.29D-05 517.8 d= 0,ls=0.0,diis 3 -1289.8192389869 5.73D-07 7.90D-06 4.81D-05 519.6 Total DFT energy = -1289.819238986894 One electron energy = -4755.379099874136 Coulomb energy = 2119.196380575326 Exchange-Corr. energy = -142.667710812106 Nuclear repulsion energy = 1489.031191124022 Numeric. integr. density = 130.000004647626 Total iterative time = 5.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000353 0.000897 0.002021 2 C -3.266964 2.250715 -1.979508 -0.000425 -0.000120 -0.004873 3 F -2.028253 3.584850 -3.761176 0.000000 0.000000 0.000000 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 522.6 date: Tue Apr 9 18:16:26 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 522.9 Time prior to 1st pass: 522.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192520888 -2.78D+03 5.21D-05 5.78D-05 524.7 d= 0,ls=0.0,diis 2 -1289.8192599186 -7.83D-06 4.21D-06 3.20D-06 526.6 d= 0,ls=0.0,diis 3 -1289.8192598428 7.58D-08 2.39D-06 4.50D-06 528.5 Total DFT energy = -1289.819259842764 One electron energy = -4755.480452423747 Coulomb energy = 2119.245636436933 Exchange-Corr. energy = -142.666482903745 Nuclear repulsion energy = 1489.082039047795 Numeric. integr. density = 130.000005921172 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000157 0.000092 0.000169 2 C -3.266964 2.250715 -1.969508 -0.001401 -0.000688 0.000545 3 F -2.018253 3.584850 -3.761176 0.001328 0.000814 -0.001118 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 532.0 date: Tue Apr 9 18:16:35 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 532.3 Time prior to 1st pass: 532.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192517731 -2.78D+03 5.18D-05 5.81D-05 534.1 d= 0,ls=0.0,diis 2 -1289.8192596534 -7.88D-06 4.16D-06 3.05D-06 536.0 d= 0,ls=0.0,diis 3 -1289.8192595885 6.50D-08 2.33D-06 4.20D-06 537.9 Total DFT energy = -1289.819259588472 One electron energy = -4755.440988836528 Coulomb energy = 2119.220050675793 Exchange-Corr. energy = -142.668651963487 Nuclear repulsion energy = 1489.070330535750 Numeric. integr. density = 130.000004222501 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000067 -0.000021 -0.000172 2 C -3.266964 2.250715 -1.969508 0.001343 0.000599 -0.000685 3 F -2.038253 3.584850 -3.761176 -0.001366 -0.000892 0.001111 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 541.7 date: Tue Apr 9 18:16:45 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 542.0 Time prior to 1st pass: 542.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192509511 -2.78D+03 3.96D-05 6.15D-05 543.8 d= 0,ls=0.0,diis 2 -1289.8192591293 -8.18D-06 4.13D-06 4.72D-06 545.8 d= 0,ls=0.0,diis 3 -1289.8192590385 9.08D-08 2.70D-06 6.21D-06 547.8 Total DFT energy = -1289.819259038501 One electron energy = -4755.092031736253 Coulomb energy = 2119.049351677883 Exchange-Corr. energy = -142.666583644232 Nuclear repulsion energy = 1488.890004664101 Numeric. integr. density = 130.000003568497 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000128 0.000243 -0.000013 2 C -3.266964 2.250715 -1.969508 -0.000666 -0.001520 0.000648 3 F -2.028253 3.594850 -3.761176 0.000828 0.001507 -0.001153 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 551.3 date: Tue Apr 9 18:16:54 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 551.7 Time prior to 1st pass: 551.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192500652 -2.78D+03 3.97D-05 6.19D-05 553.5 d= 0,ls=0.0,diis 2 -1289.8192583055 -8.24D-06 4.05D-06 4.51D-06 555.4 d= 0,ls=0.0,diis 3 -1289.8192582262 7.93D-08 2.63D-06 5.85D-06 557.3 Total DFT energy = -1289.819258226180 One electron energy = -4755.830027115180 Coulomb energy = 2119.416615970478 Exchange-Corr. energy = -142.668551593509 Nuclear repulsion energy = 1489.262704512031 Numeric. integr. density = 130.000006532684 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000038 -0.000172 0.000010 2 C -3.266964 2.250715 -1.969508 0.000616 0.001429 -0.000790 3 F -2.028253 3.574850 -3.761176 -0.000875 -0.001581 0.001150 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 560.8 date: Tue Apr 9 18:17:04 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 561.0 Time prior to 1st pass: 561.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192454898 -2.78D+03 3.42D-05 8.31D-05 562.9 d= 0,ls=0.0,diis 2 -1289.8192549004 -9.41D-06 5.26D-06 9.31D-06 564.7 d= 0,ls=0.0,diis 3 -1289.8192548036 9.69D-08 3.73D-06 1.05D-05 566.6 Total DFT energy = -1289.819254803568 One electron energy = -4755.836933746290 Coulomb energy = 2119.420066952807 Exchange-Corr. energy = -142.669264886748 Nuclear repulsion energy = 1489.266876876663 Numeric. integr. density = 130.000004044123 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000282 0.000153 -0.000676 2 C -3.266964 2.250715 -1.969508 0.000683 0.000785 -0.001501 3 F -2.028253 3.584850 -3.751176 -0.001141 -0.001195 0.002217 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 570.1 date: Tue Apr 9 18:17:13 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 570.4 Time prior to 1st pass: 570.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192458888 -2.78D+03 3.40D-05 8.22D-05 572.2 d= 0,ls=0.0,diis 2 -1289.8192552012 -9.31D-06 5.32D-06 9.51D-06 574.1 d= 0,ls=0.0,diis 3 -1289.8192550945 1.07D-07 3.76D-06 1.08D-05 575.9 Total DFT energy = -1289.819255094544 One electron energy = -4755.085462689614 Coulomb energy = 2119.046069784953 Exchange-Corr. energy = -142.665884742684 Nuclear repulsion energy = 1488.886022552801 Numeric. integr. density = 130.000006099105 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000186 -0.000079 0.000659 2 C -3.266964 2.250715 -1.969508 -0.000723 -0.000859 0.001349 3 F -2.028253 3.584850 -3.771176 0.001079 0.001101 -0.002202 4 C -2.228223 -0.471428 -1.831824 0.000000 0.000000 0.000000 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 579.4 date: Tue Apr 9 18:17:22 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 579.7 Time prior to 1st pass: 579.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192098081 -2.78D+03 1.92D-04 2.62D-04 581.5 d= 0,ls=0.0,diis 2 -1289.8192396924 -2.99D-05 1.49D-05 2.14D-05 583.3 d= 0,ls=0.0,diis 3 -1289.8192387424 9.50D-07 6.82D-06 3.58D-05 585.2 Total DFT energy = -1289.819238742401 One electron energy = -4755.573780178603 Coulomb energy = 2119.293019435865 Exchange-Corr. energy = -142.669176468892 Nuclear repulsion energy = 1489.130698469228 Numeric. integr. density = 130.000004603752 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000124 -0.000054 0.000013 2 C -3.266964 2.250715 -1.969508 -0.001219 0.000290 -0.000197 3 F -2.028253 3.584850 -3.761176 0.000062 -0.000288 0.000081 4 C -2.218223 -0.471428 -1.831824 0.005075 0.000039 -0.000034 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 589.1 date: Tue Apr 9 18:17:32 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 589.3 Time prior to 1st pass: 589.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192102156 -2.78D+03 1.88D-04 2.61D-04 591.2 d= 0,ls=0.0,diis 2 -1289.8192401924 -3.00D-05 1.46D-05 2.04D-05 593.1 d= 0,ls=0.0,diis 3 -1289.8192392852 9.07D-07 6.64D-06 3.43D-05 595.1 Total DFT energy = -1289.819239285162 One electron energy = -4755.347796250593 Coulomb energy = 2119.172697306883 Exchange-Corr. energy = -142.665986839750 Nuclear repulsion energy = 1489.021846498299 Numeric. integr. density = 130.000005262507 Total iterative time = 5.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000032 0.000128 -0.000017 2 C -3.266964 2.250715 -1.969508 0.001150 -0.000396 0.000074 3 F -2.028253 3.584850 -3.761176 -0.000092 0.000229 -0.000108 4 C -2.238223 -0.471428 -1.831824 -0.005039 -0.000037 0.000052 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 599.1 date: Tue Apr 9 18:17:42 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 599.4 Time prior to 1st pass: 599.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192071105 -2.78D+03 1.26D-04 2.85D-04 601.2 d= 0,ls=0.0,diis 2 -1289.8192375682 -3.05D-05 1.51D-05 2.63D-05 603.2 d= 0,ls=0.0,diis 3 -1289.8192366887 8.79D-07 7.12D-06 3.98D-05 605.1 Total DFT energy = -1289.819236688732 One electron energy = -4755.467496887624 Coulomb energy = 2119.241745584518 Exchange-Corr. energy = -142.668712819911 Nuclear repulsion energy = 1489.075227434286 Numeric. integr. density = 130.000003684235 Total iterative time = 6.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000077 -0.000070 -0.000082 2 C -3.266964 2.250715 -1.969508 0.000540 -0.001634 0.000011 3 F -2.028253 3.584850 -3.761176 -0.000022 -0.000163 0.000086 4 C -2.228223 -0.461428 -1.831824 0.000011 0.005405 -0.000067 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 609.6 date: Tue Apr 9 18:17:53 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 609.9 Time prior to 1st pass: 609.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192079373 -2.78D+03 1.24D-04 2.85D-04 611.7 d= 0,ls=0.0,diis 2 -1289.8192385261 -3.06D-05 1.48D-05 2.52D-05 613.6 d= 0,ls=0.0,diis 3 -1289.8192376859 8.40D-07 6.95D-06 3.82D-05 615.5 Total DFT energy = -1289.819237685927 One electron energy = -4755.454105316484 Coulomb energy = 2119.223994738483 Exchange-Corr. energy = -142.666451496208 Nuclear repulsion energy = 1489.077324388283 Numeric. integr. density = 130.000006366506 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000014 0.000139 0.000075 2 C -3.266964 2.250715 -1.969508 -0.000588 0.001488 -0.000130 3 F -2.028253 3.584850 -3.761176 -0.000009 0.000099 -0.000110 4 C -2.228223 -0.481428 -1.831824 -0.000060 -0.005349 0.000068 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 619.3 date: Tue Apr 9 18:18:02 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 619.6 Time prior to 1st pass: 619.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192058455 -2.78D+03 1.22D-04 3.37D-04 621.4 d= 0,ls=0.0,diis 2 -1289.8192402745 -3.44D-05 1.39D-05 4.03D-05 623.3 d= 0,ls=0.0,diis 3 -1289.8192389822 1.29D-06 8.79D-06 5.62D-05 625.1 d= 0,ls=0.0,diis 4 -1289.8192428590 -3.88D-06 1.35D-06 4.46D-07 626.9 d= 0,ls=0.0,diis 5 -1289.8192428901 -3.11D-08 3.04D-07 6.44D-08 628.7 Total DFT energy = -1289.819242890104 One electron energy = -4755.528690274639 Coulomb energy = 2119.264412276895 Exchange-Corr. energy = -142.667414976186 Nuclear repulsion energy = 1489.112450083826 Numeric. integr. density = 130.000005368736 Total iterative time = 9.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000144 -0.000347 -0.000218 2 C -3.266964 2.250715 -1.969508 -0.000156 0.000005 -0.000447 3 F -2.028253 3.584850 -3.761176 0.000013 0.000287 -0.000182 4 C -2.228223 -0.471428 -1.821824 -0.000064 -0.000084 0.004743 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 632.6 date: Tue Apr 9 18:18:16 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 632.9 Time prior to 1st pass: 632.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192059777 -2.78D+03 1.21D-04 3.37D-04 634.7 d= 0,ls=0.0,diis 2 -1289.8192404612 -3.45D-05 1.39D-05 4.00D-05 636.5 d= 0,ls=0.0,diis 3 -1289.8192391903 1.27D-06 8.72D-06 5.57D-05 638.4 d= 0,ls=0.0,diis 4 -1289.8192430246 -3.83D-06 1.35D-06 4.52D-07 640.2 d= 0,ls=0.0,diis 5 -1289.8192430561 -3.15D-08 3.05D-07 6.49D-08 642.0 Total DFT energy = -1289.819243056107 One electron energy = -4755.393607546201 Coulomb energy = 2119.201665805552 Exchange-Corr. energy = -142.667732637182 Nuclear repulsion energy = 1489.040431321724 Numeric. integr. density = 130.000004585228 Total iterative time = 9.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000053 0.000417 0.000212 2 C -3.266964 2.250715 -1.969508 0.000092 -0.000101 0.000327 3 F -2.028253 3.584850 -3.761176 -0.000044 -0.000351 0.000156 4 C -2.228223 -0.471428 -1.841824 0.000003 0.000037 -0.004765 5 F -3.438596 -1.670670 0.075265 0.000000 0.000000 0.000000 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 646.4 date: Tue Apr 9 18:18:29 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 647.4 Time prior to 1st pass: 647.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192515395 -2.78D+03 5.39D-05 6.34D-05 649.2 d= 0,ls=0.0,diis 2 -1289.8192598486 -8.31D-06 5.71D-06 4.49D-06 651.3 d= 0,ls=0.0,diis 3 -1289.8192597489 9.97D-08 3.02D-06 6.17D-06 653.1 Total DFT energy = -1289.819259748945 One electron energy = -4755.878881645628 Coulomb energy = 2119.440979426603 Exchange-Corr. energy = -142.668461125236 Nuclear repulsion energy = 1489.287103595316 Numeric. integr. density = 130.000003192246 Total iterative time = 6.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000053 0.000038 -0.000024 2 C -3.266964 2.250715 -1.969508 -0.000004 -0.000028 -0.000013 3 F -2.028253 3.584850 -3.761176 0.000006 -0.000011 -0.000027 4 C -2.228223 -0.471428 -1.831824 -0.001302 -0.000531 0.000667 5 F -3.428596 -1.670670 0.075265 0.001328 0.000726 -0.001131 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 657.6 date: Tue Apr 9 18:18:41 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 658.4 Time prior to 1st pass: 658.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192513006 -2.78D+03 5.38D-05 6.31D-05 660.2 d= 0,ls=0.0,diis 2 -1289.8192595583 -8.26D-06 5.81D-06 4.69D-06 662.1 d= 0,ls=0.0,diis 3 -1289.8192594479 1.10D-07 3.10D-06 6.51D-06 664.0 Total DFT energy = -1289.819259447865 One electron energy = -4755.043032071626 Coulomb energy = 2119.024915712365 Exchange-Corr. energy = -142.666673777896 Nuclear repulsion energy = 1488.865530689291 Numeric. integr. density = 130.000007008803 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000038 0.000033 0.000019 2 C -3.266964 2.250715 -1.969508 -0.000060 -0.000074 -0.000109 3 F -2.028253 3.584850 -3.761176 -0.000037 -0.000049 0.000000 4 C -2.228223 -0.471428 -1.831824 0.001285 0.000543 -0.000646 5 F -3.448596 -1.670670 0.075265 -0.001357 -0.000698 0.001041 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 668.1 date: Tue Apr 9 18:18:51 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 668.4 Time prior to 1st pass: 668.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192508963 -2.78D+03 4.18D-05 6.38D-05 670.2 d= 0,ls=0.0,diis 2 -1289.8192592039 -8.31D-06 5.96D-06 5.41D-06 672.1 d= 0,ls=0.0,diis 3 -1289.8192590678 1.36D-07 3.31D-06 7.63D-06 673.9 Total DFT energy = -1289.819259067812 One electron energy = -4755.728374683809 Coulomb energy = 2119.364355222404 Exchange-Corr. energy = -142.668447271491 Nuclear repulsion energy = 1489.213207665084 Numeric. integr. density = 130.000005829195 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000047 0.000023 -0.000015 2 C -3.266964 2.250715 -1.969508 -0.000316 -0.000191 0.000289 3 F -2.028253 3.584850 -3.761176 0.000011 -0.000153 0.000027 4 C -2.228223 -0.471428 -1.831824 -0.000537 -0.001324 0.000718 5 F -3.438596 -1.660670 0.075265 0.000697 0.001396 -0.001118 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 678.0 date: Tue Apr 9 18:19:01 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 678.8 Time prior to 1st pass: 678.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192514702 -2.78D+03 4.17D-05 6.35D-05 680.6 d= 0,ls=0.0,diis 2 -1289.8192597233 -8.25D-06 6.06D-06 5.65D-06 682.6 d= 0,ls=0.0,diis 3 -1289.8192595777 1.46D-07 3.38D-06 7.99D-06 684.4 Total DFT energy = -1289.819259577733 One electron energy = -4755.193128342302 Coulomb energy = 2119.101338524561 Exchange-Corr. energy = -142.666687070852 Nuclear repulsion energy = 1488.939217310861 Numeric. integr. density = 130.000004331830 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000044 0.000047 0.000011 2 C -3.266964 2.250715 -1.969508 0.000248 0.000083 -0.000405 3 F -2.028253 3.584850 -3.761176 -0.000042 0.000094 -0.000055 4 C -2.228223 -0.471428 -1.831824 0.000517 0.001341 -0.000698 5 F -3.438596 -1.680670 0.075265 -0.000725 -0.001370 0.001026 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 688.6 date: Tue Apr 9 18:19:12 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 688.9 Time prior to 1st pass: 688.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192440821 -2.78D+03 4.07D-05 9.39D-05 690.7 d= 0,ls=0.0,diis 2 -1289.8192543456 -1.03D-05 7.02D-06 8.92D-06 692.7 d= 0,ls=0.0,diis 3 -1289.8192542080 1.38D-07 4.25D-06 1.07D-05 694.5 Total DFT energy = -1289.819254207987 One electron energy = -4755.256998562480 Coulomb energy = 2119.134000969084 Exchange-Corr. energy = -142.665570818645 Nuclear repulsion energy = 1488.969314204053 Numeric. integr. density = 130.000006425731 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000036 0.000050 0.000066 2 C -3.266964 2.250715 -1.969508 0.000110 0.000027 -0.000255 3 F -2.028253 3.584850 -3.761176 -0.000036 0.000017 -0.000008 4 C -2.228223 -0.471428 -1.831824 0.000677 0.000798 -0.001516 5 F -3.438596 -1.670670 0.085265 -0.001089 -0.001050 0.002411 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 698.6 date: Tue Apr 9 18:19:22 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 698.9 Time prior to 1st pass: 698.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192428465 -2.78D+03 4.11D-05 9.51D-05 700.7 d= 0,ls=0.0,diis 2 -1289.8192532167 -1.04D-05 6.97D-06 8.79D-06 702.5 d= 0,ls=0.0,diis 3 -1289.8192530909 1.26D-07 4.22D-06 1.04D-05 704.4 Total DFT energy = -1289.819253090891 One electron energy = -4755.665438144717 Coulomb energy = 2119.332169713005 Exchange-Corr. energy = -142.669589386349 Nuclear repulsion energy = 1489.183604727170 Numeric. integr. density = 130.000003734356 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000054 0.000022 -0.000071 2 C -3.266964 2.250715 -1.969508 -0.000175 -0.000133 0.000134 3 F -2.028253 3.584850 -3.761176 0.000005 -0.000078 -0.000019 4 C -2.228223 -0.471428 -1.831824 -0.000716 -0.000804 0.001556 5 F -3.438596 -1.670670 0.065265 0.001084 0.001100 -0.002533 6 F -2.904402 -1.600782 -4.031667 0.000000 0.000000 0.000000 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 708.6 date: Tue Apr 9 18:19:32 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 708.9 Time prior to 1st pass: 708.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192544497 -2.78D+03 4.70D-05 4.61D-05 710.7 d= 0,ls=0.0,diis 2 -1289.8192615935 -7.14D-06 3.43D-06 1.24D-06 712.7 d= 0,ls=0.0,diis 3 -1289.8192616201 -2.66D-08 1.44D-06 1.24D-06 714.6 Total DFT energy = -1289.819261620111 One electron energy = -4755.726719187121 Coulomb energy = 2119.366114819119 Exchange-Corr. energy = -142.667957019735 Nuclear repulsion energy = 1489.209299767626 Numeric. integr. density = 130.000005443064 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000058 0.000065 0.000018 2 C -3.266964 2.250715 -1.969508 0.000015 0.000001 -0.000039 3 F -2.028253 3.584850 -3.761176 -0.000010 -0.000021 -0.000015 4 C -2.228223 -0.471428 -1.831824 -0.000927 -0.000290 -0.000471 5 F -3.438596 -1.670670 0.075265 0.000128 0.000089 0.000127 6 F -2.894402 -1.600782 -4.031667 0.000970 0.000383 0.000627 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 719.1 date: Tue Apr 9 18:19:42 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 719.4 Time prior to 1st pass: 719.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192553812 -2.78D+03 4.68D-05 4.60D-05 721.3 d= 0,ls=0.0,diis 2 -1289.8192625009 -7.12D-06 3.47D-06 1.33D-06 723.1 d= 0,ls=0.0,diis 3 -1289.8192625185 -1.76D-08 1.52D-06 1.45D-06 724.9 Total DFT energy = -1289.819262518521 One electron energy = -4755.194751589009 Coulomb energy = 2119.099580939255 Exchange-Corr. energy = -142.667177259210 Nuclear repulsion energy = 1488.943085390443 Numeric. integr. density = 130.000004737097 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000032 0.000008 -0.000023 2 C -3.266964 2.250715 -1.969508 -0.000080 -0.000103 -0.000080 3 F -2.028253 3.584850 -3.761176 -0.000021 -0.000040 -0.000012 4 C -2.228223 -0.471428 -1.831824 0.000918 0.000312 0.000470 5 F -3.438596 -1.670670 0.075265 -0.000169 -0.000072 -0.000200 6 F -2.914402 -1.600782 -4.031667 -0.000862 -0.000326 -0.000692 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 729.3 date: Tue Apr 9 18:19:52 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 729.6 Time prior to 1st pass: 729.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192516405 -2.78D+03 4.53D-05 5.79D-05 731.4 d= 0,ls=0.0,diis 2 -1289.8192595967 -7.96D-06 4.43D-06 3.82D-06 733.2 d= 0,ls=0.0,diis 3 -1289.8192595038 9.29D-08 2.79D-06 5.44D-06 735.0 Total DFT energy = -1289.819259503763 One electron energy = -4755.699042272925 Coulomb energy = 2119.350820677225 Exchange-Corr. energy = -142.668303349672 Nuclear repulsion energy = 1489.197265441609 Numeric. integr. density = 130.000006521897 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000088 -0.000085 -0.000036 2 C -3.266964 2.250715 -1.969508 -0.000200 -0.000200 -0.000494 3 F -2.028253 3.584850 -3.761176 -0.000016 -0.000043 0.000004 4 C -2.228223 -0.471428 -1.831824 -0.000291 -0.001262 -0.000777 5 F -3.438596 -1.670670 0.075265 0.000036 0.000205 0.000052 6 F -2.904402 -1.590782 -4.031667 0.000408 0.001338 0.001143 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 739.3 date: Tue Apr 9 18:20:02 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 739.6 Time prior to 1st pass: 739.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192523798 -2.78D+03 4.54D-05 5.76D-05 741.4 d= 0,ls=0.0,diis 2 -1289.8192602870 -7.91D-06 4.53D-06 4.02D-06 743.3 d= 0,ls=0.0,diis 3 -1289.8192601817 1.05D-07 2.87D-06 5.81D-06 745.2 Total DFT energy = -1289.819260181678 One electron energy = -4755.222444528175 Coulomb energy = 2119.114851969549 Exchange-Corr. energy = -142.666829727635 Nuclear repulsion energy = 1488.955162104584 Numeric. integr. density = 130.000003679795 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000003 0.000156 0.000031 2 C -3.266964 2.250715 -1.969508 0.000134 0.000093 0.000370 3 F -2.028253 3.584850 -3.761176 -0.000015 -0.000020 -0.000031 4 C -2.228223 -0.471428 -1.831824 0.000277 0.001280 0.000761 5 F -3.438596 -1.670670 0.075265 -0.000077 -0.000188 -0.000124 6 F -2.904402 -1.610782 -4.031667 -0.000297 -0.001275 -0.001191 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 749.5 date: Tue Apr 9 18:20:13 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 749.8 Time prior to 1st pass: 749.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192400630 -2.78D+03 3.64D-05 1.09D-04 751.6 d= 0,ls=0.0,diis 2 -1289.8192514147 -1.14D-05 6.95D-06 1.14D-05 753.5 d= 0,ls=0.0,diis 3 -1289.8192512884 1.26D-07 4.46D-06 1.28D-05 755.4 Total DFT energy = -1289.819251288384 One electron energy = -4755.918107521978 Coulomb energy = 2119.461737692411 Exchange-Corr. energy = -142.669810012429 Nuclear repulsion energy = 1489.306928553612 Numeric. integr. density = 130.000004807702 Total iterative time = 6.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000070 -0.000007 0.000016 2 C -3.266964 2.250715 -1.969508 -0.000114 -0.000143 -0.000306 3 F -2.028253 3.584850 -3.761176 -0.000028 -0.000058 0.000047 4 C -2.228223 -0.471428 -1.831824 -0.000532 -0.000866 -0.001881 5 F -3.438596 -1.670670 0.075265 0.000050 -0.000024 -0.000768 6 F -2.904402 -1.600782 -4.021667 0.000724 0.001215 0.002934 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 760.5 date: Tue Apr 9 18:20:24 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 760.9 Time prior to 1st pass: 760.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192399753 -2.78D+03 3.63D-05 1.08D-04 762.7 d= 0,ls=0.0,diis 2 -1289.8192511812 -1.12D-05 7.00D-06 1.15D-05 764.7 d= 0,ls=0.0,diis 3 -1289.8192510379 1.43D-07 4.51D-06 1.32D-05 766.6 Total DFT energy = -1289.819251037907 One electron energy = -4755.004715052869 Coulomb energy = 2119.004584201831 Exchange-Corr. energy = -142.665357128078 Nuclear repulsion energy = 1488.846236941208 Numeric. integr. density = 130.000005278546 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000021 0.000079 -0.000021 2 C -3.266964 2.250715 -1.969508 0.000048 0.000037 0.000186 3 F -2.028253 3.584850 -3.761176 -0.000003 -0.000003 -0.000074 4 C -2.228223 -0.471428 -1.831824 0.000500 0.000853 0.001820 5 F -3.438596 -1.670670 0.075265 -0.000089 0.000040 0.000681 6 F -2.904402 -1.600782 -4.041667 -0.000595 -0.001120 -0.002927 7 C 0.672175 -0.947625 -1.552855 0.000000 0.000000 0.000000 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 771.5 date: Tue Apr 9 18:20:35 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 771.8 Time prior to 1st pass: 771.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192094191 -2.78D+03 1.66D-04 2.68D-04 773.6 d= 0,ls=0.0,diis 2 -1289.8192405478 -3.11D-05 1.32D-05 1.79D-05 775.4 d= 0,ls=0.0,diis 3 -1289.8192397899 7.58D-07 6.35D-06 2.99D-05 777.3 Total DFT energy = -1289.819239789900 One electron energy = -4755.431930265568 Coulomb energy = 2119.214859464734 Exchange-Corr. energy = -142.666495556455 Nuclear repulsion energy = 1489.064326567389 Numeric. integr. density = 130.000002638520 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000035 0.000014 -0.000020 2 C -3.266964 2.250715 -1.969508 0.000013 0.000143 -0.000060 3 F -2.028253 3.584850 -3.761176 -0.000049 -0.000059 0.000010 4 C -2.228223 -0.471428 -1.831824 -0.001408 -0.000047 -0.000295 5 F -3.438596 -1.670670 0.075265 -0.000166 0.000004 0.000069 6 F -2.904402 -1.600782 -4.031667 -0.000144 0.000014 -0.000181 7 C 0.682175 -0.947625 -1.552855 0.004995 -0.000115 -0.000098 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 781.8 date: Tue Apr 9 18:20:45 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 782.3 Time prior to 1st pass: 782.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192086736 -2.78D+03 1.69D-04 2.69D-04 784.1 d= 0,ls=0.0,diis 2 -1289.8192397217 -3.10D-05 1.34D-05 1.88D-05 786.0 d= 0,ls=0.0,diis 3 -1289.8192389241 7.98D-07 6.50D-06 3.12D-05 787.9 Total DFT energy = -1289.819238924072 One electron energy = -4755.489728003600 Coulomb energy = 2119.250909595540 Exchange-Corr. energy = -142.668678469101 Nuclear repulsion energy = 1489.088257953089 Numeric. integr. density = 130.000007575454 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000056 0.000057 0.000014 2 C -3.266964 2.250715 -1.969508 -0.000079 -0.000246 -0.000060 3 F -2.028253 3.584850 -3.761176 0.000019 -0.000002 -0.000037 4 C -2.228223 -0.471428 -1.831824 0.001451 0.000059 0.000302 5 F -3.438596 -1.670670 0.075265 0.000129 0.000014 -0.000145 6 F -2.904402 -1.600782 -4.031667 0.000253 0.000040 0.000115 7 C 0.662175 -0.947625 -1.552855 -0.005083 0.000046 0.000128 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 792.4 date: Tue Apr 9 18:20:55 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 792.7 Time prior to 1st pass: 792.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192054321 -2.78D+03 1.41D-04 3.38D-04 794.5 d= 0,ls=0.0,diis 2 -1289.8192404150 -3.50D-05 1.42D-05 3.49D-05 796.3 d= 0,ls=0.0,diis 3 -1289.8192391961 1.22D-06 8.12D-06 5.09D-05 798.2 d= 0,ls=0.0,diis 4 -1289.8192426991 -3.50D-06 1.25D-06 4.25D-07 800.0 d= 0,ls=0.0,diis 5 -1289.8192427286 -2.95D-08 3.60D-07 6.37D-08 801.8 Total DFT energy = -1289.819242728552 One electron energy = -4755.495057239985 Coulomb energy = 2119.248110353923 Exchange-Corr. energy = -142.666786770929 Nuclear repulsion energy = 1489.094490928439 Numeric. integr. density = 130.000006372496 Total iterative time = 9.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000017 0.000042 -0.000006 2 C -3.266964 2.250715 -1.969508 0.000281 -0.000013 -0.000044 3 F -2.028253 3.584850 -3.761176 -0.000069 -0.000030 0.000002 4 C -2.228223 -0.471428 -1.831824 0.000396 -0.000630 -0.000017 5 F -3.438596 -1.670670 0.075265 -0.000281 -0.000047 0.000067 6 F -2.904402 -1.600782 -4.031667 -0.000181 -0.000018 -0.000190 7 C 0.672175 -0.937625 -1.552855 -0.000085 0.004809 0.000157 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 806.3 date: Tue Apr 9 18:21:09 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 806.7 Time prior to 1st pass: 806.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192041991 -2.78D+03 1.39D-04 3.41D-04 808.6 d= 0,ls=0.0,diis 2 -1289.8192393614 -3.52D-05 1.40D-05 3.46D-05 810.6 d= 0,ls=0.0,diis 3 -1289.8192382016 1.16D-06 7.98D-06 4.98D-05 812.5 d= 0,ls=0.0,diis 4 -1289.8192416157 -3.41D-06 1.26D-06 4.38D-07 814.3 d= 0,ls=0.0,diis 5 -1289.8192416460 -3.03D-08 3.62D-07 6.43D-08 816.2 Total DFT energy = -1289.819241646044 One electron energy = -4755.426967077681 Coulomb energy = 2119.217828535906 Exchange-Corr. energy = -142.668351240223 Nuclear repulsion energy = 1489.058248135953 Numeric. integr. density = 130.000003747014 Total iterative time = 9.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000074 0.000030 0.000001 2 C -3.266964 2.250715 -1.969508 -0.000345 -0.000090 -0.000076 3 F -2.028253 3.584850 -3.761176 0.000038 -0.000031 -0.000029 4 C -2.228223 -0.471428 -1.831824 -0.000407 0.000655 0.000020 5 F -3.438596 -1.670670 0.075265 0.000241 0.000064 -0.000142 6 F -2.904402 -1.600782 -4.031667 0.000287 0.000072 0.000121 7 C 0.672175 -0.957625 -1.552855 0.000067 -0.005012 -0.000121 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 821.1 date: Tue Apr 9 18:21:24 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 821.4 Time prior to 1st pass: 821.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192071366 -2.78D+03 1.43D-04 2.98D-04 823.3 d= 0,ls=0.0,diis 2 -1289.8192391412 -3.20D-05 1.40D-05 3.19D-05 825.2 d= 0,ls=0.0,diis 3 -1289.8192380604 1.08D-06 7.80D-06 4.73D-05 827.0 d= 0,ls=0.0,diis 4 -1289.8192413276 -3.27D-06 1.18D-06 3.52D-07 828.8 d= 0,ls=0.0,diis 5 -1289.8192413519 -2.43D-08 3.94D-07 6.40D-08 830.7 Total DFT energy = -1289.819241351922 One electron energy = -4755.519193314251 Coulomb energy = 2119.259629413828 Exchange-Corr. energy = -142.666567362344 Nuclear repulsion energy = 1489.106889910845 Numeric. integr. density = 130.000005865936 Total iterative time = 9.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000038 0.000045 -0.000023 2 C -3.266964 2.250715 -1.969508 -0.000088 -0.000084 0.000049 3 F -2.028253 3.584850 -3.761176 0.000025 -0.000024 -0.000049 4 C -2.228223 -0.471428 -1.831824 -0.000060 -0.000036 -0.000534 5 F -3.438596 -1.670670 0.075265 0.000322 0.000100 -0.000126 6 F -2.904402 -1.600782 -4.031667 -0.000372 -0.000072 -0.000371 7 C 0.672175 -0.947625 -1.542855 -0.000086 0.000114 0.005011 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 835.2 date: Tue Apr 9 18:21:38 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 836.1 Time prior to 1st pass: 836.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192077670 -2.78D+03 1.41D-04 2.99D-04 837.9 d= 0,ls=0.0,diis 2 -1289.8192399387 -3.22D-05 1.38D-05 3.10D-05 839.8 d= 0,ls=0.0,diis 3 -1289.8192389039 1.03D-06 7.60D-06 4.58D-05 841.6 d= 0,ls=0.0,diis 4 -1289.8192420603 -3.16D-06 1.18D-06 3.51D-07 843.5 d= 0,ls=0.0,diis 5 -1289.8192420844 -2.41D-08 3.93D-07 6.30D-08 845.3 Total DFT energy = -1289.819242084436 One electron energy = -4755.402717467889 Coulomb energy = 2119.206267357721 Exchange-Corr. energy = -142.668556690343 Nuclear repulsion energy = 1489.045764716075 Numeric. integr. density = 130.000004343571 Total iterative time = 9.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000052 0.000027 0.000018 2 C -3.266964 2.250715 -1.969508 0.000021 -0.000018 -0.000170 3 F -2.028253 3.584850 -3.761176 -0.000056 -0.000038 0.000023 4 C -2.228223 -0.471428 -1.831824 0.000047 0.000058 0.000536 5 F -3.438596 -1.670670 0.075265 -0.000362 -0.000083 0.000054 6 F -2.904402 -1.600782 -4.031667 0.000481 0.000127 0.000304 7 C 0.672175 -0.947625 -1.562855 0.000101 -0.000162 -0.004999 8 F 0.985441 -3.480733 -1.542888 0.000000 0.000000 0.000000 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 849.8 date: Tue Apr 9 18:21:53 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 850.0 Time prior to 1st pass: 850.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192556994 -2.78D+03 5.22D-05 4.42D-05 851.9 d= 0,ls=0.0,diis 2 -1289.8192627994 -7.10D-06 3.48D-06 1.10D-06 853.7 d= 0,ls=0.0,diis 3 -1289.8192628037 -4.30D-09 1.46D-06 1.46D-06 855.5 Total DFT energy = -1289.819262803677 One electron energy = -4755.349122321443 Coulomb energy = 2119.177828597478 Exchange-Corr. energy = -142.667541416723 Nuclear repulsion energy = 1489.019572337012 Numeric. integr. density = 130.000005861025 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000055 0.000045 0.000010 2 C -3.266964 2.250715 -1.969508 -0.000114 -0.000134 -0.000075 3 F -2.028253 3.584850 -3.761176 0.000001 -0.000023 -0.000021 4 C -2.228223 -0.471428 -1.831824 -0.000111 0.000479 0.000019 5 F -3.438596 -1.670670 0.075265 -0.000015 0.000018 -0.000046 6 F -2.904402 -1.600782 -4.031667 0.000068 0.000037 -0.000023 7 C 0.672175 -0.947625 -1.552855 -0.000811 0.000308 0.000030 8 F 0.995441 -3.480733 -1.542888 0.000763 -0.000359 0.000001 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 860.2 date: Tue Apr 9 18:22:03 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 860.5 Time prior to 1st pass: 860.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192556571 -2.78D+03 5.22D-05 4.42D-05 862.3 d= 0,ls=0.0,diis 2 -1289.8192627703 -7.11D-06 3.41D-06 1.01D-06 864.2 d= 0,ls=0.0,diis 3 -1289.8192627847 -1.44D-08 1.37D-06 1.23D-06 866.2 Total DFT energy = -1289.819262784698 One electron energy = -4755.572143720840 Coulomb energy = 2119.287788645043 Exchange-Corr. energy = -142.667592521723 Nuclear repulsion energy = 1489.132684812822 Numeric. integr. density = 130.000004315542 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000035 0.000027 -0.000015 2 C -3.266964 2.250715 -1.969508 0.000048 0.000033 -0.000046 3 F -2.028253 3.584850 -3.761176 -0.000032 -0.000038 -0.000006 4 C -2.228223 -0.471428 -1.831824 0.000101 -0.000456 -0.000017 5 F -3.438596 -1.670670 0.075265 -0.000026 -0.000003 -0.000027 6 F -2.904402 -1.600782 -4.031667 0.000036 0.000016 -0.000049 7 C 0.672175 -0.947625 -1.552855 0.000768 -0.000398 0.000009 8 F 0.975441 -3.480733 -1.542888 -0.000784 0.000412 0.000005 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 871.0 date: Tue Apr 9 18:22:14 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 871.6 Time prior to 1st pass: 871.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192327628 -2.78D+03 4.52D-05 1.39D-04 873.4 d= 0,ls=0.0,diis 2 -1289.8192462934 -1.35D-05 7.97D-06 1.67D-05 875.3 d= 0,ls=0.0,diis 3 -1289.8192461869 1.06D-07 4.89D-06 1.75D-05 877.1 Total DFT energy = -1289.819246186889 One electron energy = -4756.007983332345 Coulomb energy = 2119.504420329021 Exchange-Corr. energy = -142.670014239125 Nuclear repulsion energy = 1489.354331055560 Numeric. integr. density = 130.000006953013 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000043 0.000034 -0.000010 2 C -3.266964 2.250715 -1.969508 0.000013 0.000018 -0.000042 3 F -2.028253 3.584850 -3.761176 -0.000014 -0.000027 -0.000018 4 C -2.228223 -0.471428 -1.831824 0.000077 -0.000462 0.000008 5 F -3.438596 -1.670670 0.075265 -0.000013 0.000069 -0.000058 6 F -2.904402 -1.600782 -4.031667 0.000045 0.000084 -0.000026 7 C 0.672175 -0.947625 -1.552855 0.000357 -0.002710 -0.000244 8 F 0.985441 -3.470733 -1.542888 -0.000403 0.003864 -0.000006 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 881.8 date: Tue Apr 9 18:22:25 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 882.1 Time prior to 1st pass: 882.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192338959 -2.78D+03 4.50D-05 1.37D-04 883.9 d= 0,ls=0.0,diis 2 -1289.8192472195 -1.33D-05 8.02D-06 1.69D-05 885.7 d= 0,ls=0.0,diis 3 -1289.8192470895 1.30D-07 4.93D-06 1.80D-05 887.6 Total DFT energy = -1289.819247089462 One electron energy = -4754.915293877980 Coulomb energy = 2118.962090657995 Exchange-Corr. energy = -142.665165531763 Nuclear repulsion energy = 1488.799121662286 Numeric. integr. density = 130.000003151017 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000048 0.000038 0.000005 2 C -3.266964 2.250715 -1.969508 -0.000079 -0.000121 -0.000078 3 F -2.028253 3.584850 -3.761176 -0.000018 -0.000033 -0.000008 4 C -2.228223 -0.471428 -1.831824 -0.000085 0.000483 -0.000005 5 F -3.438596 -1.670670 0.075265 -0.000029 -0.000052 -0.000016 6 F -2.904402 -1.600782 -4.031667 0.000060 -0.000030 -0.000044 7 C 0.672175 -0.947625 -1.552855 -0.000382 0.002506 0.000283 8 F 0.985441 -3.490733 -1.542888 0.000364 -0.003680 0.000011 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 892.3 date: Tue Apr 9 18:22:35 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 892.6 Time prior to 1st pass: 892.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192558770 -2.78D+03 5.24D-05 4.21D-05 894.4 d= 0,ls=0.0,diis 2 -1289.8192628821 -7.01D-06 3.44D-06 8.23D-07 896.3 d= 0,ls=0.0,diis 3 -1289.8192629124 -3.03D-08 1.43D-06 8.08D-07 898.1 Total DFT energy = -1289.819262912415 One electron energy = -4755.596704233108 Coulomb energy = 2119.301333015854 Exchange-Corr. energy = -142.667282856491 Nuclear repulsion energy = 1489.143391161329 Numeric. integr. density = 130.000004398737 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000048 0.000040 0.000008 2 C -3.266964 2.250715 -1.969508 -0.000039 -0.000052 -0.000079 3 F -2.028253 3.584850 -3.761176 -0.000019 -0.000031 -0.000008 4 C -2.228223 -0.471428 -1.831824 -0.000042 0.000043 0.000006 5 F -3.438596 -1.670670 0.075265 -0.000027 -0.000017 -0.000012 6 F -2.904402 -1.600782 -4.031667 0.000054 0.000063 -0.000005 7 C 0.672175 -0.947625 -1.552855 -0.000033 -0.000238 -0.000715 8 F 0.985441 -3.480733 -1.532888 -0.000011 0.000012 0.000727 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 902.8 date: Tue Apr 9 18:22:46 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 903.4 Time prior to 1st pass: 903.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192562182 -2.78D+03 5.23D-05 4.21D-05 905.2 d= 0,ls=0.0,diis 2 -1289.8192632205 -7.00D-06 3.45D-06 8.37D-07 907.2 d= 0,ls=0.0,diis 3 -1289.8192632489 -2.84D-08 1.45D-06 8.47D-07 909.1 Total DFT energy = -1289.819263248919 One electron energy = -4755.324606030727 Coulomb energy = 2119.164319542468 Exchange-Corr. energy = -142.667853944147 Nuclear repulsion energy = 1489.008877183488 Numeric. integr. density = 130.000005876122 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000043 0.000031 -0.000013 2 C -3.266964 2.250715 -1.969508 -0.000027 -0.000052 -0.000042 3 F -2.028253 3.584850 -3.761176 -0.000012 -0.000030 -0.000018 4 C -2.228223 -0.471428 -1.831824 0.000033 -0.000018 -0.000005 5 F -3.438596 -1.670670 0.075265 -0.000014 0.000033 -0.000061 6 F -2.904402 -1.600782 -4.031667 0.000052 -0.000010 -0.000064 7 C 0.672175 -0.947625 -1.552855 -0.000010 0.000154 0.000755 8 F 0.985441 -3.480733 -1.552888 -0.000012 0.000044 -0.000721 9 F 1.810775 -0.002260 -3.629075 0.000000 0.000000 0.000000 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 913.7 date: Tue Apr 9 18:22:57 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 914.0 Time prior to 1st pass: 914.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192516179 -2.78D+03 5.42D-05 6.16D-05 915.8 d= 0,ls=0.0,diis 2 -1289.8192598941 -8.28D-06 4.74D-06 3.67D-06 917.7 d= 0,ls=0.0,diis 3 -1289.8192598101 8.40D-08 2.64D-06 5.14D-06 919.6 Total DFT energy = -1289.819259810107 One electron energy = -4755.172965862916 Coulomb energy = 2119.089963285503 Exchange-Corr. energy = -142.666615565073 Nuclear repulsion energy = 1488.930358332380 Numeric. integr. density = 130.000006282143 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000048 0.000042 -0.000000 2 C -3.266964 2.250715 -1.969508 -0.000040 -0.000092 -0.000060 3 F -2.028253 3.584850 -3.761176 -0.000026 0.000013 -0.000029 4 C -2.228223 -0.471428 -1.831824 -0.000149 -0.000129 0.000404 5 F -3.438596 -1.670670 0.075265 -0.000148 -0.000003 -0.000015 6 F -2.904402 -1.600782 -4.031667 0.000052 0.000025 -0.000031 7 C 0.672175 -0.947625 -1.552855 -0.001245 -0.000276 0.000809 8 F 0.985441 -3.480733 -1.542888 0.000097 -0.000107 0.000035 9 F 1.820775 -0.002260 -3.629075 0.001343 0.000506 -0.001107 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 925.0 date: Tue Apr 9 18:23:08 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 926.1 Time prior to 1st pass: 926.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192513341 -2.78D+03 5.43D-05 6.19D-05 927.9 d= 0,ls=0.0,diis 2 -1289.8192596586 -8.32D-06 4.65D-06 3.49D-06 929.9 d= 0,ls=0.0,diis 3 -1289.8192595871 7.15D-08 2.56D-06 4.78D-06 931.9 Total DFT energy = -1289.819259587109 One electron energy = -4755.748786091922 Coulomb energy = 2119.375853028222 Exchange-Corr. energy = -142.668521982378 Nuclear repulsion energy = 1489.222195458968 Numeric. integr. density = 130.000003867269 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000043 0.000030 -0.000005 2 C -3.266964 2.250715 -1.969508 -0.000026 -0.000011 -0.000060 3 F -2.028253 3.584850 -3.761176 -0.000004 -0.000073 0.000001 4 C -2.228223 -0.471428 -1.831824 0.000143 0.000154 -0.000405 5 F -3.438596 -1.670670 0.075265 0.000108 0.000020 -0.000059 6 F -2.904402 -1.600782 -4.031667 0.000055 0.000028 -0.000039 7 C 0.672175 -0.947625 -1.552855 0.001208 0.000191 -0.000785 8 F 0.985441 -3.480733 -1.542888 -0.000124 0.000165 -0.000029 9 F 1.800775 -0.002260 -3.629075 -0.001347 -0.000524 0.001157 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 936.7 date: Tue Apr 9 18:23:20 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 937.1 Time prior to 1st pass: 937.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192529016 -2.78D+03 4.54D-05 5.56D-05 938.9 d= 0,ls=0.0,diis 2 -1289.8192607703 -7.87D-06 4.56D-06 3.20D-06 940.8 d= 0,ls=0.0,diis 3 -1289.8192606861 8.43D-08 2.67D-06 4.67D-06 942.6 Total DFT energy = -1289.819260686066 One electron energy = -4755.374158801764 Coulomb energy = 2119.190963618488 Exchange-Corr. energy = -142.666520520907 Nuclear repulsion energy = 1489.030455018117 Numeric. integr. density = 130.000005622032 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000050 0.000036 -0.000009 2 C -3.266964 2.250715 -1.969508 -0.000075 -0.000085 -0.000035 3 F -2.028253 3.584850 -3.761176 0.000036 -0.000038 -0.000031 4 C -2.228223 -0.471428 -1.831824 -0.000075 0.000056 0.000035 5 F -3.438596 -1.670670 0.075265 -0.000011 0.000023 -0.000040 6 F -2.904402 -1.600782 -4.031667 0.000056 0.000036 -0.000028 7 C 0.672175 -0.947625 -1.552855 -0.000281 -0.000846 0.000482 8 F 0.985441 -3.480733 -1.542888 -0.000236 -0.000415 0.000479 9 F 1.810775 0.007740 -3.629075 0.000514 0.001143 -0.000921 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 947.4 date: Tue Apr 9 18:23:30 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 947.7 Time prior to 1st pass: 947.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192528518 -2.78D+03 4.56D-05 5.58D-05 949.5 d= 0,ls=0.0,diis 2 -1289.8192607547 -7.90D-06 4.49D-06 3.07D-06 951.3 d= 0,ls=0.0,diis 3 -1289.8192606794 7.52D-08 2.63D-06 4.41D-06 953.2 Total DFT energy = -1289.819260679417 One electron energy = -4755.547103605325 Coulomb energy = 2119.274635988731 Exchange-Corr. energy = -142.668620287612 Nuclear repulsion energy = 1489.121827224788 Numeric. integr. density = 130.000004556419 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000041 0.000036 0.000004 2 C -3.266964 2.250715 -1.969508 0.000009 -0.000019 -0.000085 3 F -2.028253 3.584850 -3.761176 -0.000066 -0.000023 0.000004 4 C -2.228223 -0.471428 -1.831824 0.000066 -0.000033 -0.000031 5 F -3.438596 -1.670670 0.075265 -0.000030 -0.000007 -0.000034 6 F -2.904402 -1.600782 -4.031667 0.000051 0.000018 -0.000041 7 C 0.672175 -0.947625 -1.552855 0.000242 0.000754 -0.000448 8 F 0.985441 -3.480733 -1.542888 0.000214 0.000481 -0.000481 9 F 1.810775 -0.012260 -3.629075 -0.000515 -0.001158 0.000962 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 957.9 date: Tue Apr 9 18:23:41 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 958.2 Time prior to 1st pass: 958.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192400220 -2.78D+03 5.33D-05 1.08D-04 960.0 d= 0,ls=0.0,diis 2 -1289.8192514428 -1.14D-05 7.12D-06 1.22D-05 961.9 d= 0,ls=0.0,diis 3 -1289.8192513143 1.29D-07 4.33D-06 1.37D-05 963.8 Total DFT energy = -1289.819251314264 One electron energy = -4755.951981131591 Coulomb energy = 2119.477014874101 Exchange-Corr. energy = -142.669451964544 Nuclear repulsion energy = 1489.325166907771 Numeric. integr. density = 130.000003001774 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000046 0.000037 0.000014 2 C -3.266964 2.250715 -1.969508 -0.000000 -0.000009 -0.000110 3 F -2.028253 3.584850 -3.761176 -0.000049 -0.000048 0.000024 4 C -2.228223 -0.471428 -1.831824 0.000072 0.000079 -0.000209 5 F -3.438596 -1.670670 0.075265 0.000015 -0.000006 -0.000016 6 F -2.904402 -1.600782 -4.031667 0.000037 0.000028 0.000034 7 C 0.672175 -0.947625 -1.552855 0.000812 0.000367 -0.002147 8 F 0.985441 -3.480733 -1.542888 0.000029 0.000375 -0.000032 9 F 1.810775 -0.002260 -3.619075 -0.001148 -0.000960 0.002861 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 968.6 date: Tue Apr 9 18:23:52 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 968.9 Time prior to 1st pass: 968.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192409885 -2.78D+03 5.31D-05 1.07D-04 970.7 d= 0,ls=0.0,diis 2 -1289.8192522677 -1.13D-05 7.20D-06 1.25D-05 972.7 d= 0,ls=0.0,diis 3 -1289.8192521229 1.45D-07 4.39D-06 1.42D-05 974.6 Total DFT energy = -1289.819252122853 One electron energy = -4754.970761017617 Coulomb energy = 2118.989241046147 Exchange-Corr. energy = -142.665707403396 Nuclear repulsion energy = 1488.827975252014 Numeric. integr. density = 130.000007142842 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000045 0.000035 -0.000019 2 C -3.266964 2.250715 -1.969508 -0.000066 -0.000094 -0.000011 3 F -2.028253 3.584850 -3.761176 0.000018 -0.000013 -0.000051 4 C -2.228223 -0.471428 -1.831824 -0.000080 -0.000054 0.000212 5 F -3.438596 -1.670670 0.075265 -0.000056 0.000023 -0.000058 6 F -2.904402 -1.600782 -4.031667 0.000070 0.000025 -0.000103 7 C 0.672175 -0.947625 -1.552855 -0.000818 -0.000432 0.002130 8 F 0.985441 -3.480733 -1.542888 -0.000054 -0.000314 0.000038 9 F 1.810775 -0.002260 -3.639075 0.001114 0.000917 -0.002764 10 C 2.169964 0.143487 0.754364 0.000000 0.000000 0.000000 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 979.9 date: Tue Apr 9 18:24:03 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 980.3 Time prior to 1st pass: 980.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192058966 -2.78D+03 1.44D-04 3.11D-04 982.1 d= 0,ls=0.0,diis 2 -1289.8192386170 -3.27D-05 1.43D-05 3.41D-05 984.1 d= 0,ls=0.0,diis 3 -1289.8192375703 1.05D-06 7.68D-06 4.85D-05 985.9 d= 0,ls=0.0,diis 4 -1289.8192408797 -3.31D-06 1.26D-06 4.05D-07 987.7 d= 0,ls=0.0,diis 5 -1289.8192409074 -2.77D-08 4.03D-07 7.45D-08 989.5 Total DFT energy = -1289.819240907372 One electron energy = -4755.380334864994 Coulomb energy = 2119.196173508128 Exchange-Corr. energy = -142.668669304274 Nuclear repulsion energy = 1489.033589753767 Numeric. integr. density = 130.000006964736 Total iterative time = 9.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000054 0.000037 0.000015 2 C -3.266964 2.250715 -1.969508 -0.000049 -0.000037 -0.000092 3 F -2.028253 3.584850 -3.761176 -0.000017 -0.000038 -0.000004 4 C -2.228223 -0.471428 -1.831824 -0.000105 -0.000065 -0.000186 5 F -3.438596 -1.670670 0.075265 -0.000004 0.000011 -0.000023 6 F -2.904402 -1.600782 -4.031667 0.000042 0.000039 -0.000025 7 C 0.672175 -0.947625 -1.552855 -0.000871 -0.000291 -0.000529 8 F 0.985441 -3.480733 -1.542888 0.000012 0.000134 0.000075 9 F 1.810775 -0.002260 -3.629075 0.000010 0.000012 0.000271 10 C 2.179964 0.143487 0.754364 0.005163 0.000225 -0.000048 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 994.3 date: Tue Apr 9 18:24:17 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 994.6 Time prior to 1st pass: 994.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192072707 -2.78D+03 1.45D-04 3.09D-04 996.5 d= 0,ls=0.0,diis 2 -1289.8192397803 -3.25D-05 1.47D-05 3.49D-05 998.4 d= 0,ls=0.0,diis 3 -1289.8192386748 1.11D-06 7.87D-06 5.00D-05 1000.2 d= 0,ls=0.0,diis 4 -1289.8192421057 -3.43D-06 1.26D-06 4.00D-07 1002.2 d= 0,ls=0.0,diis 5 -1289.8192421332 -2.74D-08 4.04D-07 7.48D-08 1004.0 Total DFT energy = -1289.819242133170 One electron energy = -4755.541602510836 Coulomb energy = 2119.269739745027 Exchange-Corr. energy = -142.666457897675 Nuclear repulsion energy = 1489.119078530315 Numeric. integr. density = 130.000003135124 Total iterative time = 9.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000038 0.000033 -0.000019 2 C -3.266964 2.250715 -1.969508 -0.000016 -0.000066 -0.000028 3 F -2.028253 3.584850 -3.761176 -0.000013 -0.000023 -0.000023 4 C -2.228223 -0.471428 -1.831824 0.000091 0.000089 0.000188 5 F -3.438596 -1.670670 0.075265 -0.000036 0.000006 -0.000052 6 F -2.904402 -1.600782 -4.031667 0.000066 0.000015 -0.000044 7 C 0.672175 -0.947625 -1.552855 0.000834 0.000202 0.000579 8 F 0.985441 -3.480733 -1.542888 -0.000037 -0.000075 -0.000071 9 F 1.810775 -0.002260 -3.629075 -0.000005 -0.000023 -0.000240 10 C 2.159964 0.143487 0.754364 -0.004926 -0.000167 0.000182 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 1009.0 date: Tue Apr 9 18:24:32 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1009.3 Time prior to 1st pass: 1009.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192034264 -2.78D+03 1.54D-04 3.36D-04 1011.1 d= 0,ls=0.0,diis 2 -1289.8192378042 -3.44D-05 1.68D-05 4.11D-05 1013.2 d= 0,ls=0.0,diis 3 -1289.8192366036 1.20D-06 8.73D-06 5.65D-05 1015.0 d= 0,ls=0.0,diis 4 -1289.8192404882 -3.88D-06 1.32D-06 3.84D-07 1016.9 d= 0,ls=0.0,diis 5 -1289.8192405154 -2.72D-08 3.58D-07 4.84D-08 1018.7 Total DFT energy = -1289.819240515392 One electron energy = -4755.455039888040 Coulomb energy = 2119.230559607466 Exchange-Corr. energy = -142.668357332349 Nuclear repulsion energy = 1489.073597097532 Numeric. integr. density = 130.000003822992 Total iterative time = 9.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000007 0.000004 -0.000043 2 C -3.266964 2.250715 -1.969508 0.000022 0.000030 -0.000005 3 F -2.028253 3.584850 -3.761176 -0.000032 -0.000052 -0.000018 4 C -2.228223 -0.471428 -1.831824 -0.000070 0.000108 0.000062 5 F -3.438596 -1.670670 0.075265 -0.000001 -0.000002 -0.000047 6 F -2.904402 -1.600782 -4.031667 0.000114 0.000023 0.000005 7 C 0.672175 -0.947625 -1.552855 -0.000091 -0.000602 -0.000264 8 F 0.985441 -3.480733 -1.542888 -0.000113 -0.000371 -0.000253 9 F 1.810775 -0.002260 -3.629075 -0.000012 -0.000005 0.000218 10 C 2.169964 0.153487 0.754364 0.000265 0.005253 -0.000025 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 1023.5 date: Tue Apr 9 18:24:47 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1023.7 Time prior to 1st pass: 1023.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192045712 -2.78D+03 1.56D-04 3.34D-04 1025.6 d= 0,ls=0.0,diis 2 -1289.8192387681 -3.42D-05 1.70D-05 4.12D-05 1027.4 d= 0,ls=0.0,diis 3 -1289.8192375137 1.25D-06 8.84D-06 5.74D-05 1029.3 d= 0,ls=0.0,diis 4 -1289.8192414722 -3.96D-06 1.33D-06 3.70D-07 1031.1 d= 0,ls=0.0,diis 5 -1289.8192414985 -2.63D-08 3.55D-07 4.73D-08 1033.0 Total DFT energy = -1289.819241498478 One electron energy = -4755.466949689949 Coulomb energy = 2119.235360020459 Exchange-Corr. energy = -142.666780315243 Nuclear repulsion energy = 1489.079128486255 Numeric. integr. density = 130.000006294345 Total iterative time = 9.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000085 0.000067 0.000038 2 C -3.266964 2.250715 -1.969508 -0.000088 -0.000132 -0.000116 3 F -2.028253 3.584850 -3.761176 0.000001 -0.000009 -0.000009 4 C -2.228223 -0.471428 -1.831824 0.000060 -0.000084 -0.000060 5 F -3.438596 -1.670670 0.075265 -0.000040 0.000019 -0.000027 6 F -2.904402 -1.600782 -4.031667 -0.000008 0.000030 -0.000074 7 C 0.672175 -0.947625 -1.552855 0.000053 0.000505 0.000308 8 F 0.985441 -3.480733 -1.542888 0.000089 0.000436 0.000261 9 F 1.810775 -0.002260 -3.629075 0.000017 -0.000005 -0.000187 10 C 2.169964 0.133487 0.754364 -0.000124 -0.005042 0.000169 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 1038.5 date: Tue Apr 9 18:25:02 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1039.0 Time prior to 1st pass: 1039.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192089572 -2.78D+03 1.60D-04 2.51D-04 1040.8 d= 0,ls=0.0,diis 2 -1289.8192394564 -3.05D-05 1.09D-05 1.07D-05 1042.8 d= 0,ls=0.0,diis 3 -1289.8192390330 4.23D-07 4.58D-06 1.81D-05 1044.6 Total DFT energy = -1289.819239033022 One electron energy = -4755.435401173234 Coulomb energy = 2119.221155255255 Exchange-Corr. energy = -142.667721509128 Nuclear repulsion energy = 1489.062728394085 Numeric. integr. density = 130.000004914030 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000044 0.000024 -0.000018 2 C -3.266964 2.250715 -1.969508 -0.000031 -0.000008 -0.000045 3 F -2.028253 3.584850 -3.761176 -0.000013 -0.000035 -0.000016 4 C -2.228223 -0.471428 -1.831824 -0.000114 -0.000003 0.000071 5 F -3.438596 -1.670670 0.075265 -0.000011 0.000016 -0.000060 6 F -2.904402 -1.600782 -4.031667 0.000110 0.000038 -0.000002 7 C 0.672175 -0.947625 -1.552855 -0.000121 -0.000178 -0.001122 8 F 0.985441 -3.480733 -1.542888 -0.000041 0.000009 0.000067 9 F 1.810775 -0.002260 -3.629075 -0.000036 -0.000005 -0.000566 10 C 2.169964 0.143487 0.764364 -0.000067 -0.000075 0.005186 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 1049.6 date: Tue Apr 9 18:25:13 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1049.8 Time prior to 1st pass: 1049.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192106489 -2.78D+03 1.60D-04 2.51D-04 1051.7 d= 0,ls=0.0,diis 2 -1289.8192411848 -3.05D-05 1.08D-05 1.04D-05 1053.6 d= 0,ls=0.0,diis 3 -1289.8192407774 4.07D-07 4.53D-06 1.76D-05 1055.5 Total DFT energy = -1289.819240777441 One electron energy = -4755.486410174491 Coulomb energy = 2119.244791460397 Exchange-Corr. energy = -142.667478026063 Nuclear repulsion energy = 1489.089855962716 Numeric. integr. density = 130.000005176603 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000047 0.000048 0.000013 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000095 -0.000076 3 F -2.028253 3.584850 -3.761176 -0.000018 -0.000026 -0.000010 4 C -2.228223 -0.471428 -1.831824 0.000106 0.000027 -0.000070 5 F -3.438596 -1.670670 0.075265 -0.000030 0.000001 -0.000013 6 F -2.904402 -1.600782 -4.031667 -0.000004 0.000015 -0.000067 7 C 0.672175 -0.947625 -1.552855 0.000097 0.000100 0.001187 8 F 0.985441 -3.480733 -1.542888 0.000016 0.000050 -0.000062 9 F 1.810775 -0.002260 -3.629075 0.000040 -0.000006 0.000605 10 C 2.169964 0.143487 0.744364 0.000170 0.000136 -0.005006 11 F 4.581885 -0.625047 0.436452 0.000000 0.000000 0.000000 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 1060.4 date: Tue Apr 9 18:25:23 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1061.9 Time prior to 1st pass: 1061.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192357519 -2.78D+03 4.12D-05 1.27D-04 1063.7 d= 0,ls=0.0,diis 2 -1289.8192484742 -1.27D-05 7.43D-06 1.42D-05 1066.6 d= 0,ls=0.0,diis 3 -1289.8192483434 1.31D-07 4.81D-06 1.55D-05 1069.1 Total DFT energy = -1289.819248343407 One electron energy = -4754.882723997522 Coulomb energy = 2118.944261339906 Exchange-Corr. energy = -142.665323564118 Nuclear repulsion energy = 1488.784537878327 Numeric. integr. density = 130.000006408358 Total iterative time = 7.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000039 0.000036 -0.000012 2 C -3.266964 2.250715 -1.969508 -0.000030 -0.000077 -0.000040 3 F -2.028253 3.584850 -3.761176 -0.000013 -0.000025 -0.000019 4 C -2.228223 -0.471428 -1.831824 0.000073 -0.000005 -0.000033 5 F -3.438596 -1.670670 0.075265 -0.000027 0.000007 -0.000034 6 F -2.904402 -1.600782 -4.031667 0.000012 0.000016 -0.000066 7 C 0.672175 -0.947625 -1.552855 -0.000603 0.000111 0.000065 8 F 0.985441 -3.480733 -1.542888 0.000020 0.000004 -0.000007 9 F 1.810775 -0.002260 -3.629075 0.000056 -0.000012 0.000010 10 C 2.169964 0.143487 0.754364 -0.002493 0.000338 0.000376 11 F 4.591885 -0.625047 0.436452 0.003451 -0.000873 -0.000365 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 1074.8 date: Tue Apr 9 18:25:38 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1075.1 Time prior to 1st pass: 1075.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192349403 -2.78D+03 4.13D-05 1.29D-04 1076.9 d= 0,ls=0.0,diis 2 -1289.8192478516 -1.29D-05 7.38D-06 1.40D-05 1078.8 d= 0,ls=0.0,diis 3 -1289.8192477436 1.08D-07 4.74D-06 1.49D-05 1080.8 Total DFT energy = -1289.819247743587 One electron energy = -4756.040605381951 Coulomb energy = 2119.522280029303 Exchange-Corr. energy = -142.669850238343 Nuclear repulsion energy = 1489.368927847404 Numeric. integr. density = 130.000003628430 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000051 0.000036 0.000007 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000026 -0.000080 3 F -2.028253 3.584850 -3.761176 -0.000018 -0.000036 -0.000008 4 C -2.228223 -0.471428 -1.831824 -0.000083 0.000029 0.000036 5 F -3.438596 -1.670670 0.075265 -0.000014 0.000010 -0.000040 6 F -2.904402 -1.600782 -4.031667 0.000096 0.000038 -0.000002 7 C 0.672175 -0.947625 -1.552855 0.000570 -0.000205 -0.000022 8 F 0.985441 -3.480733 -1.542888 -0.000046 0.000054 0.000012 9 F 1.810775 -0.002260 -3.629075 -0.000052 0.000002 0.000020 10 C 2.169964 0.143487 0.754364 0.002733 -0.000271 -0.000237 11 F 4.571885 -0.625047 0.436452 -0.003596 0.000868 0.000382 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 1085.6 date: Tue Apr 9 18:25:49 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1085.9 Time prior to 1st pass: 1085.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192543508 -2.78D+03 4.07D-05 5.06D-05 1087.7 d= 0,ls=0.0,diis 2 -1289.8192618402 -7.49D-06 4.05D-06 2.50D-06 1089.6 d= 0,ls=0.0,diis 3 -1289.8192617769 6.33D-08 2.43D-06 3.69D-06 1091.5 Total DFT energy = -1289.819261776877 One electron energy = -4755.558574614737 Coulomb energy = 2119.281751486448 Exchange-Corr. energy = -142.668602530042 Nuclear repulsion energy = 1489.126163881453 Numeric. integr. density = 130.000005452134 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000053 0.000042 0.000006 2 C -3.266964 2.250715 -1.969508 -0.000041 -0.000062 -0.000071 3 F -2.028253 3.584850 -3.761176 -0.000013 -0.000027 -0.000013 4 C -2.228223 -0.471428 -1.831824 -0.000002 0.000002 -0.000005 5 F -3.438596 -1.670670 0.075265 -0.000021 0.000011 -0.000036 6 F -2.904402 -1.600782 -4.031667 0.000048 0.000030 -0.000038 7 C 0.672175 -0.947625 -1.552855 -0.000053 -0.000043 0.000035 8 F 0.985441 -3.480733 -1.542888 -0.000052 0.000075 -0.000000 9 F 1.810775 -0.002260 -3.629075 0.000009 0.000008 0.000007 10 C 2.169964 0.143487 0.754364 0.000468 -0.000692 0.000022 11 F 4.581885 -0.615047 0.436452 -0.000895 0.000971 0.000138 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 1096.3 date: Tue Apr 9 18:25:59 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1096.8 Time prior to 1st pass: 1096.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192539069 -2.78D+03 4.06D-05 5.05D-05 1098.6 d= 0,ls=0.0,diis 2 -1289.8192613701 -7.46D-06 4.12D-06 2.59D-06 1100.5 d= 0,ls=0.0,diis 3 -1289.8192612998 7.03D-08 2.47D-06 3.90D-06 1102.4 Total DFT energy = -1289.819261299770 One electron energy = -4755.362501331316 Coulomb energy = 2119.183760861557 Exchange-Corr. energy = -142.666536635874 Nuclear repulsion energy = 1489.026015805863 Numeric. integr. density = 130.000004712670 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000038 0.000030 -0.000011 2 C -3.266964 2.250715 -1.969508 -0.000025 -0.000041 -0.000049 3 F -2.028253 3.584850 -3.761176 -0.000018 -0.000034 -0.000014 4 C -2.228223 -0.471428 -1.831824 -0.000007 0.000022 0.000007 5 F -3.438596 -1.670670 0.075265 -0.000020 0.000005 -0.000038 6 F -2.904402 -1.600782 -4.031667 0.000057 0.000023 -0.000032 7 C 0.672175 -0.947625 -1.552855 0.000009 -0.000048 0.000005 8 F 0.985441 -3.480733 -1.542888 0.000027 -0.000016 0.000005 9 F 1.810775 -0.002260 -3.629075 -0.000004 -0.000019 0.000023 10 C 2.169964 0.143487 0.754364 -0.000322 0.000791 0.000132 11 F 4.581885 -0.635047 0.436452 0.000852 -0.001009 -0.000133 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 1107.4 date: Tue Apr 9 18:26:10 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1107.8 Time prior to 1st pass: 1107.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192557238 -2.78D+03 5.58D-05 4.37D-05 1109.6 d= 0,ls=0.0,diis 2 -1289.8192626886 -6.96D-06 3.36D-06 8.86D-07 1111.5 d= 0,ls=0.0,diis 3 -1289.8192627159 -2.73D-08 1.23D-06 9.04D-07 1113.3 Total DFT energy = -1289.819262715918 One electron energy = -4755.502515426990 Coulomb energy = 2119.253100101922 Exchange-Corr. energy = -142.667751432030 Nuclear repulsion energy = 1489.097904041180 Numeric. integr. density = 130.000003726092 Total iterative time = 6.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000047 0.000042 0.000009 2 C -3.266964 2.250715 -1.969508 -0.000036 -0.000063 -0.000074 3 F -2.028253 3.584850 -3.761176 -0.000017 -0.000029 -0.000011 4 C -2.228223 -0.471428 -1.831824 0.000033 -0.000000 -0.000042 5 F -3.438596 -1.670670 0.075265 -0.000029 0.000004 -0.000022 6 F -2.904402 -1.600782 -4.031667 0.000029 0.000024 -0.000046 7 C 0.672175 -0.947625 -1.552855 -0.000308 -0.000006 0.000021 8 F 0.985441 -3.480733 -1.542888 -0.000021 0.000033 0.000007 9 F 1.810775 -0.002260 -3.629075 -0.000042 -0.000007 0.000050 10 C 2.169964 0.143487 0.754364 0.000354 0.000005 -0.000726 11 F 4.581885 -0.625047 0.446452 -0.000394 0.000115 0.000783 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 1118.8 date: Tue Apr 9 18:26:22 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1119.1 Time prior to 1st pass: 1119.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192558793 -2.78D+03 5.59D-05 4.37D-05 1120.9 d= 0,ls=0.0,diis 2 -1289.8192628340 -6.95D-06 3.44D-06 9.52D-07 1122.8 d= 0,ls=0.0,diis 3 -1289.8192628532 -1.92D-08 1.31D-06 1.09D-06 1124.6 Total DFT energy = -1289.819262853233 One electron energy = -4755.418889260502 Coulomb energy = 2119.212581195646 Exchange-Corr. energy = -142.667383539354 Nuclear repulsion energy = 1489.054428750977 Numeric. integr. density = 130.000006481135 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000043 0.000030 -0.000014 2 C -3.266964 2.250715 -1.969508 -0.000030 -0.000039 -0.000046 3 F -2.028253 3.584850 -3.761176 -0.000014 -0.000032 -0.000016 4 C -2.228223 -0.471428 -1.831824 -0.000042 0.000024 0.000044 5 F -3.438596 -1.670670 0.075265 -0.000011 0.000013 -0.000052 6 F -2.904402 -1.600782 -4.031667 0.000077 0.000029 -0.000024 7 C 0.672175 -0.947625 -1.552855 0.000265 -0.000086 0.000021 8 F 0.985441 -3.480733 -1.542888 -0.000004 0.000026 -0.000003 9 F 1.810775 -0.002260 -3.629075 0.000047 -0.000004 -0.000019 10 C 2.169964 0.143487 0.754364 -0.000213 0.000093 0.000880 11 F 4.581885 -0.625047 0.426452 0.000360 -0.000158 -0.000780 12 F 2.105448 2.685539 0.646953 0.000000 0.000000 0.000000 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 1129.5 date: Tue Apr 9 18:26:33 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1129.8 Time prior to 1st pass: 1129.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192561806 -2.78D+03 4.70D-05 4.45D-05 1131.7 d= 0,ls=0.0,diis 2 -1289.8192633383 -7.16D-06 3.73D-06 1.02D-06 1133.5 d= 0,ls=0.0,diis 3 -1289.8192633426 -4.25D-09 1.72D-06 1.41D-06 1135.4 Total DFT energy = -1289.819263342590 One electron energy = -4755.272823674904 Coulomb energy = 2119.138435118939 Exchange-Corr. energy = -142.668027547864 Nuclear repulsion energy = 1488.983152761238 Numeric. integr. density = 130.000006963136 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000022 0.000044 -0.000022 2 C -3.266964 2.250715 -1.969508 -0.000031 -0.000050 -0.000030 3 F -2.028253 3.584850 -3.761176 -0.000013 -0.000026 -0.000022 4 C -2.228223 -0.471428 -1.831824 0.000005 0.000026 0.000019 5 F -3.438596 -1.670670 0.075265 -0.000019 0.000009 -0.000042 6 F -2.904402 -1.600782 -4.031667 0.000055 0.000024 -0.000037 7 C 0.672175 -0.947625 -1.552855 0.000041 -0.000215 0.000094 8 F 0.985441 -3.480733 -1.542888 -0.000021 -0.000012 -0.000045 9 F 1.810775 -0.002260 -3.629075 0.000014 0.000003 0.000002 10 C 2.169964 0.143487 0.754364 -0.000626 -0.000138 0.000061 11 F 4.581885 -0.625047 0.436452 -0.000128 0.000537 0.000010 12 F 2.115448 2.685539 0.646953 0.000710 -0.000100 -0.000017 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 1140.5 date: Tue Apr 9 18:26:44 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1140.8 Time prior to 1st pass: 1140.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192554544 -2.78D+03 4.69D-05 4.44D-05 1142.6 d= 0,ls=0.0,diis 2 -1289.8192626146 -7.16D-06 3.66D-06 9.60D-07 1144.6 d= 0,ls=0.0,diis 3 -1289.8192626269 -1.24D-08 1.66D-06 1.23D-06 1146.5 Total DFT energy = -1289.819262626930 One electron energy = -4755.648535061150 Coulomb energy = 2119.327253958663 Exchange-Corr. energy = -142.667108481384 Nuclear repulsion energy = 1489.169126956941 Numeric. integr. density = 130.000003240831 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000112 0.000029 0.000019 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000052 -0.000091 3 F -2.028253 3.584850 -3.761176 -0.000018 -0.000035 -0.000004 4 C -2.228223 -0.471428 -1.831824 -0.000015 -0.000004 -0.000017 5 F -3.438596 -1.670670 0.075265 -0.000022 0.000007 -0.000032 6 F -2.904402 -1.600782 -4.031667 0.000051 0.000030 -0.000033 7 C 0.672175 -0.947625 -1.552855 -0.000082 0.000121 -0.000054 8 F 0.985441 -3.480733 -1.542888 -0.000004 0.000070 0.000049 9 F 1.810775 -0.002260 -3.629075 -0.000008 -0.000013 0.000027 10 C 2.169964 0.143487 0.754364 0.000770 0.000229 0.000093 11 F 4.581885 -0.625047 0.436452 0.000090 -0.000574 -0.000005 12 F 2.095448 2.685539 0.646953 -0.000761 0.000091 0.000012 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 1151.4 date: Tue Apr 9 18:26:54 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1151.9 Time prior to 1st pass: 1151.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192328780 -2.78D+03 5.24D-05 1.41D-04 1153.7 d= 0,ls=0.0,diis 2 -1289.8192463504 -1.35D-05 9.82D-06 1.84D-05 1155.6 d= 0,ls=0.0,diis 3 -1289.8192462539 9.65D-08 5.43D-06 1.89D-05 1157.5 Total DFT energy = -1289.819246253919 One electron energy = -4754.951539439319 Coulomb energy = 2118.981272158347 Exchange-Corr. energy = -142.665098678775 Nuclear repulsion energy = 1488.816119705828 Numeric. integr. density = 130.000004467786 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000079 0.000062 0.000027 2 C -3.266964 2.250715 -1.969508 -0.000067 -0.000104 -0.000093 3 F -2.028253 3.584850 -3.761176 -0.000002 -0.000014 -0.000014 4 C -2.228223 -0.471428 -1.831824 0.000022 -0.000010 -0.000011 5 F -3.438596 -1.670670 0.075265 -0.000024 0.000018 -0.000041 6 F -2.904402 -1.600782 -4.031667 0.000035 0.000034 -0.000044 7 C 0.672175 -0.947625 -1.552855 -0.000028 -0.000437 0.000119 8 F 0.985441 -3.480733 -1.542888 -0.000055 -0.000009 -0.000069 9 F 1.810775 -0.002260 -3.629075 0.000013 0.000040 -0.000009 10 C 2.169964 0.143487 0.754364 -0.000194 -0.002680 0.000224 11 F 4.581885 -0.625047 0.436452 0.000374 -0.000402 -0.000031 12 F 2.105448 2.695539 0.646953 -0.000117 0.003846 -0.000146 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 1162.6 date: Tue Apr 9 18:27:06 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1163.0 Time prior to 1st pass: 1163.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192318579 -2.78D+03 5.28D-05 1.43D-04 1164.8 d= 0,ls=0.0,diis 2 -1289.8192455424 -1.37D-05 9.73D-06 1.82D-05 1166.8 d= 0,ls=0.0,diis 3 -1289.8192454693 7.31D-08 5.37D-06 1.84D-05 1168.7 Total DFT energy = -1289.819245469328 One electron energy = -4755.971721602937 Coulomb energy = 2119.485245130318 Exchange-Corr. energy = -142.670082905301 Nuclear repulsion energy = 1489.337313908593 Numeric. integr. density = 130.000005571958 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000011 0.000010 -0.000032 2 C -3.266964 2.250715 -1.969508 0.000003 0.000001 -0.000026 3 F -2.028253 3.584850 -3.761176 -0.000029 -0.000047 -0.000013 4 C -2.228223 -0.471428 -1.831824 -0.000032 0.000033 0.000012 5 F -3.438596 -1.670670 0.075265 -0.000017 -0.000001 -0.000033 6 F -2.904402 -1.600782 -4.031667 0.000071 0.000019 -0.000026 7 C 0.672175 -0.947625 -1.552855 -0.000012 0.000349 -0.000077 8 F 0.985441 -3.480733 -1.542888 0.000030 0.000069 0.000074 9 F 1.810775 -0.002260 -3.629075 -0.000008 -0.000052 0.000038 10 C 2.169964 0.143487 0.754364 0.000336 0.002894 -0.000076 11 F 4.581885 -0.625047 0.436452 -0.000416 0.000365 0.000036 12 F 2.105448 2.675539 0.646953 0.000067 -0.003987 0.000150 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 1174.0 date: Tue Apr 9 18:27:17 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1174.3 Time prior to 1st pass: 1174.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192563324 -2.78D+03 5.18D-05 4.47D-05 1176.1 d= 0,ls=0.0,diis 2 -1289.8192633813 -7.05D-06 3.23D-06 7.35D-07 1178.0 d= 0,ls=0.0,diis 3 -1289.8192634105 -2.92D-08 1.13D-06 7.70D-07 1179.9 Total DFT energy = -1289.819263410485 One electron energy = -4755.433373723730 Coulomb energy = 2119.218448249865 Exchange-Corr. energy = -142.667600179212 Nuclear repulsion energy = 1489.063262242593 Numeric. integr. density = 130.000005055195 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000037 0.000039 0.000007 2 C -3.266964 2.250715 -1.969508 -0.000026 -0.000058 -0.000069 3 F -2.028253 3.584850 -3.761176 -0.000023 -0.000032 -0.000011 4 C -2.228223 -0.471428 -1.831824 0.000015 0.000026 -0.000010 5 F -3.438596 -1.670670 0.075265 -0.000025 0.000004 -0.000031 6 F -2.904402 -1.600782 -4.031667 0.000048 0.000026 -0.000033 7 C 0.672175 -0.947625 -1.552855 -0.000031 -0.000266 0.000062 8 F 0.985441 -3.480733 -1.542888 -0.000033 -0.000040 -0.000045 9 F 1.810775 -0.002260 -3.629075 -0.000011 -0.000036 0.000047 10 C 2.169964 0.143487 0.754364 0.000074 0.000178 -0.000711 11 F 4.581885 -0.625047 0.436452 -0.000005 -0.000084 0.000111 12 F 2.105448 2.685539 0.656953 -0.000042 -0.000154 0.000660 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 1184.9 date: Tue Apr 9 18:27:28 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1185.2 Time prior to 1st pass: 1185.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192562948 -2.78D+03 5.18D-05 4.47D-05 1187.0 d= 0,ls=0.0,diis 2 -1289.8192633394 -7.04D-06 3.29D-06 7.79D-07 1188.9 d= 0,ls=0.0,diis 3 -1289.8192633629 -2.35D-08 1.20D-06 8.97D-07 1190.8 Total DFT energy = -1289.819263362851 One electron energy = -4755.487943266617 Coulomb energy = 2119.247210182025 Exchange-Corr. energy = -142.667532916705 Nuclear repulsion energy = 1489.089002638446 Numeric. integr. density = 130.000005142218 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000053 0.000033 -0.000012 2 C -3.266964 2.250715 -1.969508 -0.000040 -0.000045 -0.000051 3 F -2.028253 3.584850 -3.761176 -0.000007 -0.000028 -0.000016 4 C -2.228223 -0.471428 -1.831824 -0.000024 -0.000003 0.000012 5 F -3.438596 -1.670670 0.075265 -0.000015 0.000012 -0.000043 6 F -2.904402 -1.600782 -4.031667 0.000057 0.000027 -0.000037 7 C 0.672175 -0.947625 -1.552855 -0.000010 0.000173 -0.000021 8 F 0.985441 -3.480733 -1.542888 0.000007 0.000099 0.000049 9 F 1.810775 -0.002260 -3.629075 0.000016 0.000026 -0.000016 10 C 2.169964 0.143487 0.754364 0.000069 -0.000085 0.000865 11 F 4.581885 -0.625047 0.436452 -0.000031 0.000041 -0.000107 12 F 2.105448 2.685539 0.636953 -0.000013 0.000147 -0.000663 13 C 1.374884 -0.672563 3.469759 0.000000 0.000000 0.000000 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 1195.8 date: Tue Apr 9 18:27:39 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1196.1 Time prior to 1st pass: 1196.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192035214 -2.78D+03 9.41D-05 3.01D-04 1197.9 d= 0,ls=0.0,diis 2 -1289.8192380314 -3.45D-05 1.05D-05 3.96D-05 1199.8 d= 0,ls=0.0,diis 3 -1289.8192373488 6.83D-07 7.03D-06 4.70D-05 1201.5 Total DFT energy = -1289.819237348846 One electron energy = -4755.426388715848 Coulomb energy = 2119.221627776712 Exchange-Corr. energy = -142.668215951368 Nuclear repulsion energy = 1489.053739541658 Numeric. integr. density = 130.000005093023 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000051 0.000046 0.000053 2 C -3.266964 2.250715 -1.969508 -0.000024 -0.000064 -0.000137 3 F -2.028253 3.584850 -3.761176 -0.000032 -0.000046 0.000013 4 C -2.228223 -0.471428 -1.831824 0.000071 0.000026 -0.000140 5 F -3.438596 -1.670670 0.075265 -0.000051 -0.000017 0.000043 6 F -2.904402 -1.600782 -4.031667 0.000036 0.000038 -0.000006 7 C 0.672175 -0.947625 -1.552855 0.000142 0.000069 -0.000049 8 F 0.985441 -3.480733 -1.542888 -0.000035 0.000010 0.000007 9 F 1.810775 -0.002260 -3.629075 -0.000031 -0.000015 -0.000060 10 C 2.169964 0.143487 0.754364 -0.000492 -0.000135 0.000159 11 F 4.581885 -0.625047 0.436452 -0.000446 -0.000011 0.000344 12 F 2.105448 2.685539 0.646953 -0.000019 0.000019 0.000009 13 C 1.384884 -0.672563 3.469759 0.005293 -0.000049 -0.000195 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 1206.4 date: Tue Apr 9 18:27:49 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1206.7 Time prior to 1st pass: 1206.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192029627 -2.78D+03 9.38D-05 3.02D-04 1208.5 d= 0,ls=0.0,diis 2 -1289.8192375497 -3.46D-05 1.04D-05 3.96D-05 1210.5 d= 0,ls=0.0,diis 3 -1289.8192368816 6.68D-07 6.97D-06 4.68D-05 1212.4 Total DFT energy = -1289.819236881598 One electron energy = -4755.495725448252 Coulomb energy = 2119.244467493501 Exchange-Corr. energy = -142.666985795263 Nuclear repulsion energy = 1489.099006868415 Numeric. integr. density = 130.000005061867 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000039 0.000026 -0.000057 2 C -3.266964 2.250715 -1.969508 -0.000043 -0.000039 0.000017 3 F -2.028253 3.584850 -3.761176 0.000001 -0.000015 -0.000040 4 C -2.228223 -0.471428 -1.831824 -0.000080 -0.000003 0.000142 5 F -3.438596 -1.670670 0.075265 0.000010 0.000034 -0.000118 6 F -2.904402 -1.600782 -4.031667 0.000070 0.000016 -0.000064 7 C 0.672175 -0.947625 -1.552855 -0.000184 -0.000162 0.000089 8 F 0.985441 -3.480733 -1.542888 0.000010 0.000049 -0.000002 9 F 1.810775 -0.002260 -3.629075 0.000036 0.000004 0.000091 10 C 2.169964 0.143487 0.754364 0.000639 0.000232 -0.000005 11 F 4.581885 -0.625047 0.436452 0.000406 -0.000030 -0.000337 12 F 2.105448 2.685539 0.646953 -0.000035 -0.000032 -0.000011 13 C 1.364884 -0.672563 3.469759 -0.005390 -0.000019 0.000106 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 1217.6 date: Tue Apr 9 18:28:01 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1218.2 Time prior to 1st pass: 1218.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192039693 -2.78D+03 1.03D-04 3.01D-04 1220.0 d= 0,ls=0.0,diis 2 -1289.8192384829 -3.45D-05 1.10D-05 4.04D-05 1222.0 d= 0,ls=0.0,diis 3 -1289.8192377885 6.94D-07 7.03D-06 4.80D-05 1224.0 Total DFT energy = -1289.819237788488 One electron energy = -4755.484941142687 Coulomb energy = 2119.245956343283 Exchange-Corr. energy = -142.668173131696 Nuclear repulsion energy = 1489.087920142612 Numeric. integr. density = 130.000005974530 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000037 0.000021 -0.000039 2 C -3.266964 2.250715 -1.969508 -0.000025 -0.000032 -0.000011 3 F -2.028253 3.584850 -3.761176 -0.000015 -0.000034 -0.000021 4 C -2.228223 -0.471428 -1.831824 0.000027 0.000037 -0.000001 5 F -3.438596 -1.670670 0.075265 -0.000030 -0.000017 -0.000030 6 F -2.904402 -1.600782 -4.031667 0.000043 0.000013 -0.000044 7 C 0.672175 -0.947625 -1.552855 0.000033 0.000198 -0.000042 8 F 0.985441 -3.480733 -1.542888 -0.000002 -0.000068 0.000034 9 F 1.810775 -0.002260 -3.629075 -0.000011 -0.000033 -0.000040 10 C 2.169964 0.143487 0.754364 -0.000132 -0.000472 0.000242 11 F 4.581885 -0.625047 0.436452 0.000141 -0.000011 -0.000104 12 F 2.105448 2.685539 0.646953 -0.000115 -0.000451 0.000323 13 C 1.374884 -0.662563 3.469759 -0.000049 0.005228 -0.000191 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 1229.1 date: Tue Apr 9 18:28:12 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1230.6 Time prior to 1st pass: 1230.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192022671 -2.78D+03 1.02D-04 3.03D-04 1232.4 d= 0,ls=0.0,diis 2 -1289.8192369298 -3.47D-05 1.10D-05 4.07D-05 1234.3 d= 0,ls=0.0,diis 3 -1289.8192362700 6.60D-07 6.99D-06 4.76D-05 1236.2 Total DFT energy = -1289.819236269954 One electron energy = -4755.437085884426 Coulomb energy = 2119.220106680668 Exchange-Corr. energy = -142.667030394845 Nuclear repulsion energy = 1489.064773328649 Numeric. integr. density = 130.000004203012 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000054 0.000050 0.000034 2 C -3.266964 2.250715 -1.969508 -0.000041 -0.000071 -0.000109 3 F -2.028253 3.584850 -3.761176 -0.000016 -0.000027 -0.000006 4 C -2.228223 -0.471428 -1.831824 -0.000037 -0.000014 0.000003 5 F -3.438596 -1.670670 0.075265 -0.000011 0.000034 -0.000044 6 F -2.904402 -1.600782 -4.031667 0.000064 0.000040 -0.000025 7 C 0.672175 -0.947625 -1.552855 -0.000074 -0.000292 0.000082 8 F 0.985441 -3.480733 -1.542888 -0.000024 0.000127 -0.000029 9 F 1.810775 -0.002260 -3.629075 0.000016 0.000023 0.000070 10 C 2.169964 0.143487 0.754364 0.000275 0.000576 -0.000088 11 F 4.581885 -0.625047 0.436452 -0.000177 -0.000031 0.000109 12 F 2.105448 2.685539 0.646953 0.000060 0.000432 -0.000323 13 C 1.374884 -0.682563 3.469759 -0.000009 -0.005464 0.000060 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 1241.1 date: Tue Apr 9 18:28:24 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1241.4 Time prior to 1st pass: 1241.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192077666 -2.78D+03 1.29D-04 2.36D-04 1243.2 d= 0,ls=0.0,diis 2 -1289.8192383886 -3.06D-05 1.09D-05 2.03D-05 1245.0 d= 0,ls=0.0,diis 3 -1289.8192375436 8.45D-07 6.33D-06 3.32D-05 1246.9 Total DFT energy = -1289.819237543642 One electron energy = -4755.328784126609 Coulomb energy = 2119.168111022580 Exchange-Corr. energy = -142.666268352839 Nuclear repulsion energy = 1489.007703913227 Numeric. integr. density = 130.000004473863 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000052 0.000028 -0.000016 2 C -3.266964 2.250715 -1.969508 -0.000044 -0.000015 -0.000048 3 F -2.028253 3.584850 -3.761176 -0.000010 -0.000035 -0.000016 4 C -2.228223 -0.471428 -1.831824 -0.000080 0.000008 -0.000014 5 F -3.438596 -1.670670 0.075265 -0.000006 0.000006 -0.000043 6 F -2.904402 -1.600782 -4.031667 0.000078 0.000031 -0.000019 7 C 0.672175 -0.947625 -1.552855 -0.000041 -0.000074 -0.000217 8 F 0.985441 -3.480733 -1.542888 -0.000002 0.000043 0.000025 9 F 1.810775 -0.002260 -3.629075 0.000001 -0.000003 0.000073 10 C 2.169964 0.143487 0.754364 0.000450 0.000424 -0.001527 11 F 4.581885 -0.625047 0.436452 -0.000024 -0.000047 -0.000003 12 F 2.105448 2.685539 0.646953 -0.000061 -0.000066 0.000046 13 C 1.374884 -0.672563 3.479759 -0.000143 -0.000164 0.005534 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 1251.8 date: Tue Apr 9 18:28:35 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1252.1 Time prior to 1st pass: 1252.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192055883 -2.78D+03 1.31D-04 2.35D-04 1254.0 d= 0,ls=0.0,diis 2 -1289.8192360547 -3.05D-05 1.11D-05 2.14D-05 1255.9 d= 0,ls=0.0,diis 3 -1289.8192351730 8.82D-07 6.54D-06 3.48D-05 1257.7 Total DFT energy = -1289.819235172967 One electron energy = -4755.592955405648 Coulomb energy = 2119.297802875891 Exchange-Corr. energy = -142.668917058678 Nuclear repulsion energy = 1489.144834415469 Numeric. integr. density = 130.000005740574 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000040 0.000043 0.000012 2 C -3.266964 2.250715 -1.969508 -0.000023 -0.000088 -0.000073 3 F -2.028253 3.584850 -3.761176 -0.000021 -0.000026 -0.000011 4 C -2.228223 -0.471428 -1.831824 0.000069 0.000016 0.000015 5 F -3.438596 -1.670670 0.075265 -0.000034 0.000012 -0.000031 6 F -2.904402 -1.600782 -4.031667 0.000028 0.000022 -0.000050 7 C 0.672175 -0.947625 -1.552855 -0.000001 -0.000021 0.000261 8 F 0.985441 -3.480733 -1.542888 -0.000024 0.000016 -0.000020 9 F 1.810775 -0.002260 -3.629075 0.000004 -0.000007 -0.000043 10 C 2.169964 0.143487 0.754364 -0.000317 -0.000337 0.001727 11 F 4.581885 -0.625047 0.436452 -0.000014 0.000005 0.000007 12 F 2.105448 2.685539 0.646953 0.000006 0.000050 -0.000048 13 C 1.374884 -0.672563 3.459759 0.000142 0.000078 -0.005710 14 F 1.276454 -3.183915 3.661548 0.000000 0.000000 0.000000 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 1262.6 date: Tue Apr 9 18:28:46 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1262.9 Time prior to 1st pass: 1262.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192555787 -2.78D+03 4.31D-05 4.22D-05 1264.7 d= 0,ls=0.0,diis 2 -1289.8192627581 -7.18D-06 2.60D-06 7.02D-07 1266.6 d= 0,ls=0.0,diis 3 -1289.8192628144 -5.63D-08 8.93D-07 3.75D-07 1268.5 Total DFT energy = -1289.819262814405 One electron energy = -4755.427643788991 Coulomb energy = 2119.215720370870 Exchange-Corr. energy = -142.667671210361 Nuclear repulsion energy = 1489.060331814078 Numeric. integr. density = 130.000004500163 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000046 0.000034 -0.000010 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000054 -0.000050 3 F -2.028253 3.584850 -3.761176 -0.000012 -0.000027 -0.000018 4 C -2.228223 -0.471428 -1.831824 -0.000016 0.000006 0.000028 5 F -3.438596 -1.670670 0.075265 -0.000012 0.000018 -0.000053 6 F -2.904402 -1.600782 -4.031667 0.000055 0.000025 -0.000040 7 C 0.672175 -0.947625 -1.552855 -0.000039 -0.000062 0.000024 8 F 0.985441 -3.480733 -1.542888 -0.000005 0.000037 -0.000002 9 F 1.810775 -0.002260 -3.629075 0.000007 -0.000004 0.000021 10 C 2.169964 0.143487 0.754364 0.000116 -0.000013 0.000096 11 F 4.581885 -0.625047 0.436452 0.000016 -0.000031 -0.000009 12 F 2.105448 2.685539 0.646953 -0.000025 -0.000033 0.000017 13 C 1.374884 -0.672563 3.469759 -0.000790 -0.000185 -0.000033 14 F 1.286454 -3.183915 3.661548 0.000780 0.000152 0.000012 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 14 xyz: 1(-) wall time: 1273.8 date: Tue Apr 9 18:28:57 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1274.2 Time prior to 1st pass: 1274.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192556480 -2.78D+03 4.32D-05 4.22D-05 1276.0 d= 0,ls=0.0,diis 2 -1289.8192628249 -7.18D-06 2.57D-06 7.06D-07 1278.0 d= 0,ls=0.0,diis 3 -1289.8192628810 -5.60D-08 8.80D-07 3.83D-07 1280.0 Total DFT energy = -1289.819262880978 One electron energy = -4755.493339225642 Coulomb energy = 2119.249774011875 Exchange-Corr. energy = -142.667461576203 Nuclear repulsion energy = 1489.091763908991 Numeric. integr. density = 130.000005689178 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000045 0.000038 0.000005 2 C -3.266964 2.250715 -1.969508 -0.000031 -0.000049 -0.000070 3 F -2.028253 3.584850 -3.761176 -0.000019 -0.000034 -0.000009 4 C -2.228223 -0.471428 -1.831824 0.000007 0.000017 -0.000026 5 F -3.438596 -1.670670 0.075265 -0.000026 -0.000002 -0.000020 6 F -2.904402 -1.600782 -4.031667 0.000050 0.000028 -0.000030 7 C 0.672175 -0.947625 -1.552855 -0.000002 -0.000030 0.000016 8 F 0.985441 -3.480733 -1.542888 -0.000021 0.000021 0.000007 9 F 1.810775 -0.002260 -3.629075 -0.000002 -0.000007 0.000009 10 C 2.169964 0.143487 0.754364 0.000026 0.000112 0.000060 11 F 4.581885 -0.625047 0.436452 -0.000052 -0.000011 0.000013 12 F 2.105448 2.685539 0.646953 -0.000029 0.000019 -0.000021 13 C 1.374884 -0.672563 3.469759 0.000740 0.000069 -0.000116 14 F 1.266454 -3.183915 3.661548 -0.000769 -0.000094 -0.000021 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 14 xyz: 2(+) wall time: 1285.2 date: Tue Apr 9 18:29:08 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1286.2 Time prior to 1st pass: 1286.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192308121 -2.78D+03 5.15D-05 1.48D-04 1288.0 d= 0,ls=0.0,diis 2 -1289.8192449987 -1.42D-05 6.95D-06 1.86D-05 1289.9 d= 0,ls=0.0,diis 3 -1289.8192449856 1.31D-08 4.59D-06 1.79D-05 1291.7 Total DFT energy = -1289.819244985592 One electron energy = -4755.960765831105 Coulomb energy = 2119.481578452005 Exchange-Corr. energy = -142.670538603856 Nuclear repulsion energy = 1489.330480997364 Numeric. integr. density = 130.000005830782 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000052 0.000045 0.000017 2 C -3.266964 2.250715 -1.969508 -0.000039 -0.000066 -0.000085 3 F -2.028253 3.584850 -3.761176 -0.000014 -0.000027 -0.000010 4 C -2.228223 -0.471428 -1.831824 -0.000024 -0.000001 0.000001 5 F -3.438596 -1.670670 0.075265 -0.000014 0.000021 -0.000043 6 F -2.904402 -1.600782 -4.031667 0.000059 0.000035 -0.000028 7 C 0.672175 -0.947625 -1.552855 -0.000039 -0.000146 0.000023 8 F 0.985441 -3.480733 -1.542888 -0.000017 0.000099 -0.000010 9 F 1.810775 -0.002260 -3.629075 0.000011 0.000010 0.000025 10 C 2.169964 0.143487 0.754364 0.000139 -0.000281 0.000027 11 F 4.581885 -0.625047 0.436452 -0.000065 0.000020 0.000023 12 F 2.105448 2.685539 0.646953 -0.000044 -0.000034 0.000074 13 C 1.374884 -0.672563 3.469759 -0.000184 -0.002790 0.000405 14 F 1.276454 -3.173915 3.661548 0.000131 0.004071 -0.000225 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 14 xyz: 2(-) wall time: 1296.6 date: Tue Apr 9 18:29:20 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1297.2 Time prior to 1st pass: 1297.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192322992 -2.78D+03 5.14D-05 1.45D-04 1299.1 d= 0,ls=0.0,diis 2 -1289.8192462755 -1.40D-05 6.95D-06 1.87D-05 1300.9 d= 0,ls=0.0,diis 3 -1289.8192462406 3.49D-08 4.61D-06 1.82D-05 1302.8 Total DFT energy = -1289.819246240588 One electron energy = -4754.962723376690 Coulomb energy = 2118.985077565307 Exchange-Corr. energy = -142.664644543540 Nuclear repulsion energy = 1488.823044114336 Numeric. integr. density = 130.000004311491 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000039 0.000027 -0.000022 2 C -3.266964 2.250715 -1.969508 -0.000027 -0.000037 -0.000035 3 F -2.028253 3.584850 -3.761176 -0.000017 -0.000034 -0.000016 4 C -2.228223 -0.471428 -1.831824 0.000014 0.000025 0.000002 5 F -3.438596 -1.670670 0.075265 -0.000026 -0.000004 -0.000031 6 F -2.904402 -1.600782 -4.031667 0.000047 0.000019 -0.000042 7 C 0.672175 -0.947625 -1.552855 -0.000002 0.000053 0.000018 8 F 0.985441 -3.480733 -1.542888 -0.000008 -0.000040 0.000014 9 F 1.810775 -0.002260 -3.629075 -0.000006 -0.000021 0.000006 10 C 2.169964 0.143487 0.754364 0.000004 0.000376 0.000131 11 F 4.581885 -0.625047 0.436452 0.000029 -0.000061 -0.000020 12 F 2.105448 2.685539 0.646953 -0.000011 0.000021 -0.000077 13 C 1.374884 -0.672563 3.469759 0.000127 0.002552 -0.000542 14 F 1.276454 -3.193915 3.661548 -0.000111 -0.003882 0.000206 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 14 xyz: 3(+) wall time: 1307.7 date: Tue Apr 9 18:29:31 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1308.0 Time prior to 1st pass: 1308.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192561972 -2.78D+03 4.77D-05 4.24D-05 1309.8 d= 0,ls=0.0,diis 2 -1289.8192633216 -7.12D-06 3.37D-06 8.89D-07 1311.6 d= 0,ls=0.0,diis 3 -1289.8192633475 -2.59D-08 1.39D-06 9.53D-07 1313.5 Total DFT energy = -1289.819263347520 One electron energy = -4755.202642190911 Coulomb energy = 2119.103191657694 Exchange-Corr. energy = -142.667729340281 Nuclear repulsion energy = 1488.947916525977 Numeric. integr. density = 130.000007025111 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000043 0.000036 -0.000002 2 C -3.266964 2.250715 -1.969508 -0.000029 -0.000058 -0.000061 3 F -2.028253 3.584850 -3.761176 -0.000017 -0.000030 -0.000012 4 C -2.228223 -0.471428 -1.831824 0.000011 0.000016 0.000002 5 F -3.438596 -1.670670 0.075265 -0.000025 0.000010 -0.000037 6 F -2.904402 -1.600782 -4.031667 0.000048 0.000025 -0.000038 7 C 0.672175 -0.947625 -1.552855 -0.000014 -0.000054 0.000051 8 F 0.985441 -3.480733 -1.542888 -0.000020 0.000032 -0.000055 9 F 1.810775 -0.002260 -3.629075 0.000002 -0.000005 0.000009 10 C 2.169964 0.143487 0.754364 0.000046 0.000328 0.000168 11 F 4.581885 -0.625047 0.436452 -0.000004 -0.000027 -0.000006 12 F 2.105448 2.685539 0.646953 -0.000002 0.000067 -0.000075 13 C 1.374884 -0.672563 3.469759 0.000033 0.000341 -0.001005 14 F 1.276454 -3.183915 3.671548 0.000026 -0.000185 0.000736 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 14 xyz: 3(-) wall time: 1318.5 date: Tue Apr 9 18:29:41 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1318.7 Time prior to 1st pass: 1318.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192554790 -2.78D+03 4.78D-05 4.24D-05 1320.6 d= 0,ls=0.0,diis 2 -1289.8192626107 -7.13D-06 3.33D-06 8.41D-07 1322.4 d= 0,ls=0.0,diis 3 -1289.8192626418 -3.11D-08 1.37D-06 8.31D-07 1324.4 Total DFT energy = -1289.819262641783 One electron energy = -4755.718847647952 Coulomb energy = 2119.362545033408 Exchange-Corr. energy = -142.667400880786 Nuclear repulsion energy = 1489.204440853548 Numeric. integr. density = 130.000003263210 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000047 0.000036 -0.000003 2 C -3.266964 2.250715 -1.969508 -0.000037 -0.000045 -0.000060 3 F -2.028253 3.584850 -3.761176 -0.000014 -0.000031 -0.000014 4 C -2.228223 -0.471428 -1.831824 -0.000021 0.000008 0.000000 5 F -3.438596 -1.670670 0.075265 -0.000015 0.000007 -0.000037 6 F -2.904402 -1.600782 -4.031667 0.000058 0.000028 -0.000032 7 C 0.672175 -0.947625 -1.552855 -0.000028 -0.000038 -0.000012 8 F 0.985441 -3.480733 -1.542888 -0.000005 0.000025 0.000062 9 F 1.810775 -0.002260 -3.629075 0.000003 -0.000006 0.000021 10 C 2.169964 0.143487 0.754364 0.000096 -0.000230 -0.000012 11 F 4.581885 -0.625047 0.436452 -0.000032 -0.000015 0.000010 12 F 2.105448 2.685539 0.646953 -0.000052 -0.000081 0.000072 13 C 1.374884 -0.672563 3.469759 -0.000083 -0.000461 0.000856 14 F 1.276454 -3.183915 3.651548 -0.000009 0.000240 -0.000747 15 F 3.095284 0.199912 5.096518 0.000000 0.000000 0.000000 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 15 xyz: 1(+) wall time: 1329.8 date: Tue Apr 9 18:29:53 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1330.3 Time prior to 1st pass: 1330.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192445697 -2.78D+03 3.79D-05 8.88D-05 1332.1 d= 0,ls=0.0,diis 2 -1289.8192546616 -1.01D-05 5.03D-06 9.03D-06 1334.0 d= 0,ls=0.0,diis 3 -1289.8192545658 9.57D-08 3.14D-06 1.02D-05 1335.8 Total DFT energy = -1289.819254565828 One electron energy = -4755.126547737718 Coulomb energy = 2119.065020011906 Exchange-Corr. energy = -142.665459694780 Nuclear repulsion energy = 1488.907732854764 Numeric. integr. density = 130.000004692111 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000044 0.000036 -0.000013 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000058 -0.000045 3 F -2.028253 3.584850 -3.761176 -0.000012 -0.000025 -0.000019 4 C -2.228223 -0.471428 -1.831824 -0.000009 0.000009 0.000030 5 F -3.438596 -1.670670 0.075265 -0.000014 0.000014 -0.000055 6 F -2.904402 -1.600782 -4.031667 0.000052 0.000024 -0.000043 7 C 0.672175 -0.947625 -1.552855 -0.000016 -0.000040 0.000035 8 F 0.985441 -3.480733 -1.542888 -0.000011 0.000034 -0.000002 9 F 1.810775 -0.002260 -3.629075 0.000008 -0.000005 0.000003 10 C 2.169964 0.143487 0.754364 -0.000047 -0.000024 -0.000000 11 F 4.581885 -0.625047 0.436452 0.000052 -0.000016 0.000034 12 F 2.105448 2.685539 0.646953 -0.000007 0.000008 0.000007 13 C 1.374884 -0.672563 3.469759 -0.001487 -0.000401 -0.000958 14 F 1.276454 -3.183915 3.661548 -0.000026 -0.000285 -0.000136 15 F 3.105284 0.199912 5.096518 0.002268 0.000740 0.001390 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 15 xyz: 1(-) wall time: 1340.8 date: Tue Apr 9 18:30:04 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1341.1 Time prior to 1st pass: 1341.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192446848 -2.78D+03 3.80D-05 8.98D-05 1342.9 d= 0,ls=0.0,diis 2 -1289.8192548713 -1.02D-05 5.04D-06 8.90D-06 1344.7 d= 0,ls=0.0,diis 3 -1289.8192547845 8.68D-08 3.12D-06 9.99D-06 1346.6 Total DFT energy = -1289.819254784483 One electron energy = -4755.795627228779 Coulomb energy = 2119.401008236106 Exchange-Corr. energy = -142.669692784502 Nuclear repulsion energy = 1489.245056992693 Numeric. integr. density = 130.000005512910 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000046 0.000036 0.000009 2 C -3.266964 2.250715 -1.969508 -0.000031 -0.000045 -0.000076 3 F -2.028253 3.584850 -3.761176 -0.000019 -0.000036 -0.000007 4 C -2.228223 -0.471428 -1.831824 -0.000000 0.000015 -0.000029 5 F -3.438596 -1.670670 0.075265 -0.000026 0.000003 -0.000019 6 F -2.904402 -1.600782 -4.031667 0.000054 0.000029 -0.000027 7 C 0.672175 -0.947625 -1.552855 -0.000026 -0.000052 0.000006 8 F 0.985441 -3.480733 -1.542888 -0.000014 0.000025 0.000007 9 F 1.810775 -0.002260 -3.629075 -0.000002 -0.000005 0.000029 10 C 2.169964 0.143487 0.754364 0.000188 0.000122 0.000154 11 F 4.581885 -0.625047 0.436452 -0.000088 -0.000025 -0.000028 12 F 2.105448 2.685539 0.646953 -0.000046 -0.000021 -0.000011 13 C 1.374884 -0.672563 3.469759 0.001467 0.000293 0.000844 14 F 1.276454 -3.183915 3.661548 0.000041 0.000347 0.000128 15 F 3.085284 0.199912 5.096518 -0.002286 -0.000722 -0.001405 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 15 xyz: 2(+) wall time: 1351.6 date: Tue Apr 9 18:30:15 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1351.9 Time prior to 1st pass: 1351.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192527379 -2.78D+03 3.77D-05 5.33D-05 1353.7 d= 0,ls=0.0,diis 2 -1289.8192605601 -7.82D-06 3.20D-06 2.94D-06 1355.6 d= 0,ls=0.0,diis 3 -1289.8192605026 5.75D-08 1.96D-06 4.07D-06 1357.4 Total DFT energy = -1289.819260502602 One electron energy = -4755.335832717474 Coulomb energy = 2119.170557984310 Exchange-Corr. energy = -142.666451103160 Nuclear repulsion energy = 1489.012465333722 Numeric. integr. density = 130.000004647883 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000046 0.000038 -0.000001 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000057 -0.000063 3 F -2.028253 3.584850 -3.761176 -0.000015 -0.000028 -0.000014 4 C -2.228223 -0.471428 -1.831824 -0.000008 0.000009 0.000009 5 F -3.438596 -1.670670 0.075265 -0.000018 0.000013 -0.000042 6 F -2.904402 -1.600782 -4.031667 0.000053 0.000028 -0.000036 7 C 0.672175 -0.947625 -1.552855 -0.000022 -0.000069 0.000028 8 F 0.985441 -3.480733 -1.542888 -0.000014 0.000044 -0.000003 9 F 1.810775 -0.002260 -3.629075 0.000004 -0.000001 0.000014 10 C 2.169964 0.143487 0.754364 0.000049 0.000059 0.000078 11 F 4.581885 -0.625047 0.436452 -0.000025 -0.000010 0.000006 12 F 2.105448 2.685539 0.646953 -0.000011 0.000048 0.000000 13 C 1.374884 -0.672563 3.469759 -0.000378 -0.000976 -0.000485 14 F 1.276454 -3.183915 3.661548 -0.000403 -0.000441 -0.000383 15 F 3.095284 0.209912 5.096518 0.000742 0.001173 0.000740 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 15 xyz: 2(-) wall time: 1362.3 date: Tue Apr 9 18:30:25 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1362.6 Time prior to 1st pass: 1362.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192531356 -2.78D+03 3.77D-05 5.34D-05 1364.4 d= 0,ls=0.0,diis 2 -1289.8192609904 -7.85D-06 3.17D-06 2.83D-06 1366.3 d= 0,ls=0.0,diis 3 -1289.8192609399 5.05D-08 1.93D-06 3.86D-06 1368.2 Total DFT energy = -1289.819260939904 One electron energy = -4755.585332882258 Coulomb energy = 2119.294987505290 Exchange-Corr. energy = -142.668684191897 Nuclear repulsion energy = 1489.139768628961 Numeric. integr. density = 130.000005590103 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000045 0.000034 -0.000004 2 C -3.266964 2.250715 -1.969508 -0.000032 -0.000046 -0.000057 3 F -2.028253 3.584850 -3.761176 -0.000016 -0.000032 -0.000013 4 C -2.228223 -0.471428 -1.831824 -0.000002 0.000015 -0.000007 5 F -3.438596 -1.670670 0.075265 -0.000023 0.000004 -0.000032 6 F -2.904402 -1.600782 -4.031667 0.000053 0.000025 -0.000033 7 C 0.672175 -0.947625 -1.552855 -0.000019 -0.000024 0.000012 8 F 0.985441 -3.480733 -1.542888 -0.000012 0.000015 0.000008 9 F 1.810775 -0.002260 -3.629075 0.000001 -0.000010 0.000016 10 C 2.169964 0.143487 0.754364 0.000093 0.000038 0.000075 11 F 4.581885 -0.625047 0.436452 -0.000011 -0.000031 -0.000001 12 F 2.105448 2.685539 0.646953 -0.000043 -0.000061 -0.000004 13 C 1.374884 -0.672563 3.469759 0.000334 0.000849 0.000343 14 F 1.276454 -3.183915 3.661548 0.000425 0.000508 0.000380 15 F 3.095284 0.189912 5.096518 -0.000726 -0.001140 -0.000720 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 15 xyz: 3(+) wall time: 1373.1 date: Tue Apr 9 18:30:36 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1373.3 Time prior to 1st pass: 1373.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192459082 -2.78D+03 3.98D-05 8.42D-05 1375.2 d= 0,ls=0.0,diis 2 -1289.8192560827 -1.02D-05 4.64D-06 6.52D-06 1376.9 d= 0,ls=0.0,diis 3 -1289.8192559950 8.77D-08 2.67D-06 7.76D-06 1378.9 Total DFT energy = -1289.819255994962 One electron energy = -4754.997687976374 Coulomb energy = 2119.000447995595 Exchange-Corr. energy = -142.665906590296 Nuclear repulsion energy = 1488.843890576113 Numeric. integr. density = 130.000005868185 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000043 0.000039 -0.000002 2 C -3.266964 2.250715 -1.969508 -0.000031 -0.000068 -0.000060 3 F -2.028253 3.584850 -3.761176 -0.000016 -0.000026 -0.000015 4 C -2.228223 -0.471428 -1.831824 0.000020 0.000011 0.000010 5 F -3.438596 -1.670670 0.075265 -0.000025 0.000010 -0.000039 6 F -2.904402 -1.600782 -4.031667 0.000042 0.000024 -0.000043 7 C 0.672175 -0.947625 -1.552855 0.000047 0.000028 0.000052 8 F 0.985441 -3.480733 -1.542888 -0.000017 0.000017 -0.000002 9 F 1.810775 -0.002260 -3.629075 -0.000002 -0.000009 -0.000044 10 C 2.169964 0.143487 0.754364 -0.000342 -0.000187 -0.000302 11 F 4.581885 -0.625047 0.436452 -0.000002 -0.000016 0.000004 12 F 2.105448 2.685539 0.646953 -0.000008 0.000027 0.000014 13 C 1.374884 -0.672563 3.469759 -0.000841 -0.000435 -0.001944 14 F 1.276454 -3.183915 3.661548 -0.000086 -0.000210 0.000070 15 F 3.095284 0.199912 5.106518 0.001396 0.000740 0.002054 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 15 xyz: 3(-) wall time: 1384.0 date: Tue Apr 9 18:30:47 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1384.8 Time prior to 1st pass: 1384.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192457803 -2.78D+03 3.99D-05 8.50D-05 1386.6 d= 0,ls=0.0,diis 2 -1289.8192560458 -1.03D-05 4.63D-06 6.33D-06 1388.5 d= 0,ls=0.0,diis 3 -1289.8192559703 7.56D-08 2.62D-06 7.41D-06 1390.4 Total DFT energy = -1289.819255970274 One electron energy = -4755.924782907654 Coulomb energy = 2119.465701671246 Exchange-Corr. energy = -142.669238538151 Nuclear repulsion energy = 1489.309063804285 Numeric. integr. density = 130.000004334826 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000047 0.000033 -0.000003 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000035 -0.000060 3 F -2.028253 3.584850 -3.761176 -0.000015 -0.000034 -0.000012 4 C -2.228223 -0.471428 -1.831824 -0.000030 0.000013 -0.000008 5 F -3.438596 -1.670670 0.075265 -0.000015 0.000007 -0.000035 6 F -2.904402 -1.600782 -4.031667 0.000064 0.000029 -0.000027 7 C 0.672175 -0.947625 -1.552855 -0.000089 -0.000121 -0.000011 8 F 0.985441 -3.480733 -1.542888 -0.000008 0.000041 0.000006 9 F 1.810775 -0.002260 -3.629075 0.000007 -0.000002 0.000076 10 C 2.169964 0.143487 0.754364 0.000490 0.000287 0.000463 11 F 4.581885 -0.625047 0.436452 -0.000034 -0.000025 0.000001 12 F 2.105448 2.685539 0.646953 -0.000046 -0.000040 -0.000018 13 C 1.374884 -0.672563 3.469759 0.000825 0.000327 0.001824 14 F 1.276454 -3.183915 3.661548 0.000102 0.000270 -0.000081 15 F 3.095284 0.199912 5.086518 -0.001409 -0.000720 -0.002060 16 F -0.868358 0.291526 4.087575 0.000000 0.000000 0.000000 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 16 xyz: 1(+) wall time: 1395.8 date: Tue Apr 9 18:30:59 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1396.1 Time prior to 1st pass: 1396.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192356831 -2.78D+03 3.87D-05 1.28D-04 1397.9 d= 0,ls=0.0,diis 2 -1289.8192485289 -1.28D-05 6.51D-06 1.61D-05 1399.8 d= 0,ls=0.0,diis 3 -1289.8192484870 4.19D-08 4.40D-06 1.60D-05 1401.7 Total DFT energy = -1289.819248486958 One electron energy = -4755.794125592171 Coulomb energy = 2119.396116271845 Exchange-Corr. energy = -142.670186852886 Nuclear repulsion energy = 1489.248947686254 Numeric. integr. density = 130.000003283001 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000039 0.000033 -0.000045 2 C -3.266964 2.250715 -1.969508 -0.000040 -0.000040 -0.000013 3 F -2.028253 3.584850 -3.761176 -0.000006 -0.000023 -0.000029 4 C -2.228223 -0.471428 -1.831824 -0.000043 0.000007 0.000075 5 F -3.438596 -1.670670 0.075265 -0.000015 0.000008 -0.000106 6 F -2.904402 -1.600782 -4.031667 0.000063 0.000020 -0.000050 7 C 0.672175 -0.947625 -1.552855 -0.000058 -0.000063 0.000005 8 F 0.985441 -3.480733 -1.542888 -0.000002 0.000022 0.000007 9 F 1.810775 -0.002260 -3.629075 0.000015 -0.000006 0.000034 10 C 2.169964 0.143487 0.754364 -0.000164 0.000250 0.000113 11 F 4.581885 -0.625047 0.436452 -0.000042 -0.000033 0.000068 12 F 2.105448 2.685539 0.646953 -0.000005 -0.000046 0.000001 13 C 1.374884 -0.672563 3.469759 -0.002360 0.000511 0.000638 14 F 1.276454 -3.183915 3.661548 -0.000057 0.000403 0.000029 15 F 3.095284 0.199912 5.096518 -0.000752 0.000068 -0.000152 16 F -0.858358 0.291526 4.087575 0.003434 -0.001110 -0.000651 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 16 xyz: 1(-) wall time: 1406.7 date: Tue Apr 9 18:31:10 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1407.0 Time prior to 1st pass: 1407.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192362601 -2.78D+03 3.85D-05 1.26D-04 1408.8 d= 0,ls=0.0,diis 2 -1289.8192489389 -1.27D-05 6.51D-06 1.62D-05 1410.7 d= 0,ls=0.0,diis 3 -1289.8192488819 5.70D-08 4.45D-06 1.63D-05 1412.6 Total DFT energy = -1289.819248881884 One electron energy = -4755.128845602027 Coulomb energy = 2119.070304215850 Exchange-Corr. energy = -142.664984311391 Nuclear repulsion energy = 1488.904276815683 Numeric. integr. density = 130.000006881126 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000052 0.000038 0.000042 2 C -3.266964 2.250715 -1.969508 -0.000026 -0.000062 -0.000108 3 F -2.028253 3.584850 -3.761176 -0.000025 -0.000038 0.000002 4 C -2.228223 -0.471428 -1.831824 0.000033 0.000017 -0.000072 5 F -3.438596 -1.670670 0.075265 -0.000026 0.000009 0.000032 6 F -2.904402 -1.600782 -4.031667 0.000043 0.000033 -0.000020 7 C 0.672175 -0.947625 -1.552855 0.000017 -0.000031 0.000035 8 F 0.985441 -3.480733 -1.542888 -0.000023 0.000036 -0.000003 9 F 1.810775 -0.002260 -3.629075 -0.000010 -0.000005 -0.000003 10 C 2.169964 0.143487 0.754364 0.000305 -0.000151 0.000045 11 F 4.581885 -0.625047 0.436452 0.000005 -0.000008 -0.000064 12 F 2.105448 2.685539 0.646953 -0.000048 0.000033 -0.000004 13 C 1.374884 -0.672563 3.469759 0.002233 -0.000602 -0.000761 14 F 1.276454 -3.183915 3.661548 0.000074 -0.000340 -0.000037 15 F 3.095284 0.199912 5.096518 0.000762 -0.000027 0.000177 16 F -0.878358 0.291526 4.087575 -0.003348 0.001093 0.000657 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 16 xyz: 2(+) wall time: 1417.5 date: Tue Apr 9 18:31:21 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1417.8 Time prior to 1st pass: 1417.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192518685 -2.78D+03 3.68D-05 5.81D-05 1419.6 d= 0,ls=0.0,diis 2 -1289.8192600316 -8.16D-06 3.67D-06 3.40D-06 1421.5 d= 0,ls=0.0,diis 3 -1289.8192599648 6.67D-08 2.36D-06 4.69D-06 1423.3 Total DFT energy = -1289.819259964836 One electron energy = -4755.331223920365 Coulomb energy = 2119.169617425388 Exchange-Corr. energy = -142.666336680362 Nuclear repulsion energy = 1489.008683210503 Numeric. integr. density = 130.000004434045 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000056 0.000036 0.000031 2 C -3.266964 2.250715 -1.969508 -0.000031 -0.000062 -0.000089 3 F -2.028253 3.584850 -3.761176 -0.000019 -0.000031 -0.000007 4 C -2.228223 -0.471428 -1.831824 -0.000008 0.000002 -0.000007 5 F -3.438596 -1.670670 0.075265 -0.000033 0.000010 -0.000053 6 F -2.904402 -1.600782 -4.031667 0.000052 0.000030 -0.000035 7 C 0.672175 -0.947625 -1.552855 -0.000017 -0.000070 0.000030 8 F 0.985441 -3.480733 -1.542888 -0.000017 0.000043 -0.000002 9 F 1.810775 -0.002260 -3.629075 0.000003 -0.000000 0.000012 10 C 2.169964 0.143487 0.754364 0.000120 0.000045 0.000106 11 F 4.581885 -0.625047 0.436452 -0.000034 -0.000009 -0.000000 12 F 2.105448 2.685539 0.646953 -0.000044 0.000047 -0.000004 13 C 1.374884 -0.672563 3.469759 0.000573 -0.001024 -0.000314 14 F 1.276454 -3.183915 3.661548 0.000526 -0.000469 -0.000150 15 F 3.095284 0.199912 5.096518 -0.000012 0.000177 0.000052 16 F -0.868358 0.301526 4.087575 -0.001100 0.001271 0.000349 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 16 xyz: 2(-) wall time: 1428.2 date: Tue Apr 9 18:31:31 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1428.5 Time prior to 1st pass: 1428.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192521405 -2.78D+03 3.69D-05 5.83D-05 1430.3 d= 0,ls=0.0,diis 2 -1289.8192603420 -8.20D-06 3.64D-06 3.26D-06 1432.2 d= 0,ls=0.0,diis 3 -1289.8192602832 5.89D-08 2.30D-06 4.44D-06 1434.1 Total DFT energy = -1289.819260283154 One electron energy = -4755.590028189246 Coulomb energy = 2119.295997814255 Exchange-Corr. energy = -142.668800342241 Nuclear repulsion energy = 1489.143570434078 Numeric. integr. density = 130.000005736261 Total iterative time = 5.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000034 0.000037 -0.000038 2 C -3.266964 2.250715 -1.969508 -0.000035 -0.000041 -0.000031 3 F -2.028253 3.584850 -3.761176 -0.000012 -0.000030 -0.000020 4 C -2.228223 -0.471428 -1.831824 -0.000002 0.000022 0.000009 5 F -3.438596 -1.670670 0.075265 -0.000008 0.000007 -0.000021 6 F -2.904402 -1.600782 -4.031667 0.000054 0.000023 -0.000034 7 C 0.672175 -0.947625 -1.552855 -0.000024 -0.000023 0.000010 8 F 0.985441 -3.480733 -1.542888 -0.000009 0.000016 0.000007 9 F 1.810775 -0.002260 -3.629075 0.000002 -0.000011 0.000017 10 C 2.169964 0.143487 0.754364 0.000025 0.000053 0.000049 11 F 4.581885 -0.625047 0.436452 -0.000003 -0.000032 0.000004 12 F 2.105448 2.685539 0.646953 -0.000011 -0.000061 0.000001 13 C 1.374884 -0.672563 3.469759 -0.000633 0.000897 0.000168 14 F 1.276454 -3.183915 3.661548 -0.000518 0.000537 0.000143 15 F 3.095284 0.199912 5.096518 0.000040 -0.000139 -0.000023 16 F -0.868358 0.281526 4.087575 0.001109 -0.001256 -0.000318 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 16 xyz: 3(+) wall time: 1439.5 date: Tue Apr 9 18:31:43 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1440.1 Time prior to 1st pass: 1440.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192543764 -2.78D+03 5.58D-05 4.89D-05 1441.9 d= 0,ls=0.0,diis 2 -1289.8192620793 -7.70D-06 4.32D-06 1.78D-06 1443.9 d= 0,ls=0.0,diis 3 -1289.8192620579 2.14D-08 1.88D-06 2.54D-06 1445.8 Total DFT energy = -1289.819262057854 One electron energy = -4755.076557694571 Coulomb energy = 2119.040755284431 Exchange-Corr. energy = -142.667180869988 Nuclear repulsion energy = 1488.883721222273 Numeric. integr. density = 130.000004951577 Total iterative time = 5.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000032 0.000054 -0.000010 2 C -3.266964 2.250715 -1.969508 -0.000029 -0.000059 -0.000067 3 F -2.028253 3.584850 -3.761176 -0.000017 -0.000029 -0.000012 4 C -2.228223 -0.471428 -1.831824 0.000010 0.000007 0.000001 5 F -3.438596 -1.670670 0.075265 -0.000051 -0.000010 -0.000073 6 F -2.904402 -1.600782 -4.031667 0.000046 0.000027 -0.000039 7 C 0.672175 -0.947625 -1.552855 -0.000019 -0.000031 0.000052 8 F 0.985441 -3.480733 -1.542888 -0.000015 0.000030 -0.000001 9 F 1.810775 -0.002260 -3.629075 0.000001 -0.000006 0.000005 10 C 2.169964 0.143487 0.754364 0.000365 -0.000127 0.000107 11 F 4.581885 -0.625047 0.436452 0.000057 -0.000006 -0.000082 12 F 2.105448 2.685539 0.646953 -0.000029 0.000016 -0.000009 13 C 1.374884 -0.672563 3.469759 0.000623 -0.000257 -0.001187 14 F 1.276454 -3.183915 3.661548 0.000007 -0.000029 0.000137 15 F 3.095284 0.199912 5.096518 -0.000312 0.000075 0.000166 16 F -0.868358 0.291526 4.097575 -0.000655 0.000343 0.000934 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 16 xyz: 3(-) wall time: 1450.7 date: Tue Apr 9 18:31:54 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1451.0 Time prior to 1st pass: 1451.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192542868 -2.78D+03 5.60D-05 4.90D-05 1452.8 d= 0,ls=0.0,diis 2 -1289.8192620113 -7.72D-06 4.25D-06 1.66D-06 1454.7 d= 0,ls=0.0,diis 3 -1289.8192620000 1.13D-08 1.80D-06 2.27D-06 1456.6 Total DFT energy = -1289.819261999955 One electron energy = -4755.845197147971 Coulomb energy = 2119.425104134681 Exchange-Corr. energy = -142.667947818148 Nuclear repulsion energy = 1489.268778831483 Numeric. integr. density = 130.000005185193 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000057 0.000020 0.000004 2 C -3.266964 2.250715 -1.969508 -0.000038 -0.000043 -0.000055 3 F -2.028253 3.584850 -3.761176 -0.000014 -0.000032 -0.000014 4 C -2.228223 -0.471428 -1.831824 -0.000019 0.000016 0.000001 5 F -3.438596 -1.670670 0.075265 0.000011 0.000027 -0.000000 6 F -2.904402 -1.600782 -4.031667 0.000059 0.000027 -0.000030 7 C 0.672175 -0.947625 -1.552855 -0.000022 -0.000062 -0.000013 8 F 0.985441 -3.480733 -1.542888 -0.000010 0.000030 0.000006 9 F 1.810775 -0.002260 -3.629075 0.000004 -0.000004 0.000024 10 C 2.169964 0.143487 0.754364 -0.000224 0.000226 0.000049 11 F 4.581885 -0.625047 0.436452 -0.000094 -0.000035 0.000087 12 F 2.105448 2.685539 0.646953 -0.000026 -0.000029 0.000005 13 C 1.374884 -0.672563 3.469759 -0.000674 0.000131 0.001037 14 F 1.276454 -3.183915 3.661548 0.000010 0.000088 -0.000146 15 F 3.095284 0.199912 5.096518 0.000338 -0.000037 -0.000137 16 F -0.868358 0.291526 4.077575 0.000653 -0.000322 -0.000898 17 H -5.269079 2.150611 -2.449246 0.000000 0.000000 0.000000 atom: 17 xyz: 1(+) wall time: 1461.5 date: Tue Apr 9 18:32:05 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1461.8 Time prior to 1st pass: 1461.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192455373 -2.78D+03 2.10D-05 4.48D-05 1463.6 d= 0,ls=0.0,diis 2 -1289.8192499426 -4.41D-06 5.11D-06 5.09D-06 1465.5 d= 0,ls=0.0,diis 3 -1289.8192500719 -1.29D-07 2.74D-06 4.57D-06 1467.4 Total DFT energy = -1289.819250071921 One electron energy = -4755.534165858682 Coulomb energy = 2119.270741702284 Exchange-Corr. energy = -142.669943772045 Nuclear repulsion energy = 1489.114117856523 Numeric. integr. density = 130.000005060261 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000090 0.000016 -0.000067 2 C -3.266964 2.250715 -1.969508 -0.003091 -0.000078 -0.000680 3 F -2.028253 3.584850 -3.761176 -0.000178 -0.000115 0.000079 4 C -2.228223 -0.471428 -1.831824 -0.000144 0.000021 -0.000042 5 F -3.438596 -1.670670 0.075265 0.000000 0.000016 -0.000045 6 F -2.904402 -1.600782 -4.031667 0.000073 0.000023 -0.000022 7 C 0.672175 -0.947625 -1.552855 -0.000013 -0.000036 0.000020 8 F 0.985441 -3.480733 -1.542888 -0.000015 0.000032 0.000002 9 F 1.810775 -0.002260 -3.629075 0.000000 -0.000006 0.000018 10 C 2.169964 0.143487 0.754364 0.000074 0.000049 0.000079 11 F 4.581885 -0.625047 0.436452 -0.000020 -0.000020 0.000002 12 F 2.105448 2.685539 0.646953 -0.000027 -0.000009 -0.000002 13 C 1.374884 -0.672563 3.469759 -0.000028 -0.000063 -0.000074 14 F 1.276454 -3.183915 3.661548 0.000008 0.000031 -0.000005 15 F 3.095284 0.199912 5.096518 0.000013 0.000019 0.000013 16 F -0.868358 0.291526 4.087575 -0.000001 0.000011 0.000015 17 H -5.259079 2.150611 -2.449246 0.003261 0.000108 0.000711 atom: 17 xyz: 1(-) wall time: 1472.3 date: Tue Apr 9 18:32:15 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1472.6 Time prior to 1st pass: 1472.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192457630 -2.78D+03 2.08D-05 4.42D-05 1474.4 d= 0,ls=0.0,diis 2 -1289.8192501314 -4.37D-06 5.09D-06 4.99D-06 1476.3 d= 0,ls=0.0,diis 3 -1289.8192502530 -1.22D-07 2.72D-06 4.53D-06 1478.1 Total DFT energy = -1289.819250253016 One electron energy = -4755.388091210871 Coulomb energy = 2119.195328406946 Exchange-Corr. energy = -142.665188635776 Nuclear repulsion energy = 1489.038701186685 Numeric. integr. density = 130.000005066598 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000003 0.000056 0.000063 2 C -3.266964 2.250715 -1.969508 0.002928 -0.000032 0.000532 3 F -2.028253 3.584850 -3.761176 0.000147 0.000054 -0.000106 4 C -2.228223 -0.471428 -1.831824 0.000135 0.000004 0.000044 5 F -3.438596 -1.670670 0.075265 -0.000041 0.000000 -0.000028 6 F -2.904402 -1.600782 -4.031667 0.000033 0.000030 -0.000047 7 C 0.672175 -0.947625 -1.552855 -0.000029 -0.000056 0.000020 8 F 0.985441 -3.480733 -1.542888 -0.000010 0.000026 0.000003 9 F 1.810775 -0.002260 -3.629075 0.000004 -0.000005 0.000013 10 C 2.169964 0.143487 0.754364 0.000070 0.000050 0.000075 11 F 4.581885 -0.625047 0.436452 -0.000017 -0.000021 0.000003 12 F 2.105448 2.685539 0.646953 -0.000026 -0.000005 -0.000001 13 C 1.374884 -0.672563 3.469759 -0.000024 -0.000064 -0.000073 14 F 1.276454 -3.183915 3.661548 0.000008 0.000029 -0.000004 15 F 3.095284 0.199912 5.096518 0.000013 0.000020 0.000015 16 F -0.868358 0.291526 4.087575 -0.000004 0.000011 0.000017 17 H -5.279079 2.150611 -2.449246 -0.003189 -0.000099 -0.000525 atom: 17 xyz: 2(+) wall time: 1483.0 date: Tue Apr 9 18:32:26 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1483.3 Time prior to 1st pass: 1483.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192620456 -2.78D+03 3.20D-05 1.20D-05 1485.1 d= 0,ls=0.0,diis 2 -1289.8192635821 -1.54D-06 2.32D-06 3.93D-07 1487.0 d= 0,ls=0.0,diis 3 -1289.8192635891 -6.93D-09 8.08D-07 4.17D-07 1488.9 Total DFT energy = -1289.819263589059 One electron energy = -4755.449349067335 Coulomb energy = 2119.228221048874 Exchange-Corr. energy = -142.667921715931 Nuclear repulsion energy = 1489.069786145333 Numeric. integr. density = 130.000005196932 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000156 0.000041 -0.000183 2 C -3.266964 2.250715 -1.969508 0.000065 -0.000648 -0.000036 3 F -2.028253 3.584850 -3.761176 -0.000304 -0.000043 0.000056 4 C -2.228223 -0.471428 -1.831824 0.000341 0.000013 0.000073 5 F -3.438596 -1.670670 0.075265 -0.000041 0.000026 -0.000048 6 F -2.904402 -1.600782 -4.031667 0.000036 0.000046 -0.000030 7 C 0.672175 -0.947625 -1.552855 -0.000064 -0.000084 0.000026 8 F 0.985441 -3.480733 -1.542888 0.000013 0.000007 0.000004 9 F 1.810775 -0.002260 -3.629075 0.000007 0.000001 0.000009 10 C 2.169964 0.143487 0.754364 0.000069 0.000039 0.000069 11 F 4.581885 -0.625047 0.436452 -0.000016 -0.000019 0.000005 12 F 2.105448 2.685539 0.646953 -0.000027 0.000000 -0.000000 13 C 1.374884 -0.672563 3.469759 -0.000021 -0.000066 -0.000080 14 F 1.276454 -3.183915 3.661548 0.000007 0.000032 -0.000003 15 F 3.095284 0.199912 5.096518 0.000013 0.000020 0.000016 16 F -0.868358 0.291526 4.087575 -0.000006 0.000013 0.000017 17 H -5.269079 2.160611 -2.449246 0.000084 0.000621 0.000105 atom: 17 xyz: 2(-) wall time: 1494.0 date: Tue Apr 9 18:32:37 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1495.7 Time prior to 1st pass: 1495.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192620908 -2.78D+03 3.20D-05 1.20D-05 1497.5 d= 0,ls=0.0,diis 2 -1289.8192636282 -1.54D-06 2.32D-06 3.99D-07 1499.4 d= 0,ls=0.0,diis 3 -1289.8192636346 -6.35D-09 8.13D-07 4.30D-07 1501.4 Total DFT energy = -1289.819263634584 One electron energy = -4755.472490838534 Coulomb energy = 2119.237615960768 Exchange-Corr. energy = -142.667181922331 Nuclear repulsion energy = 1489.082793165513 Numeric. integr. density = 130.000004959628 Total iterative time = 5.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000246 0.000031 0.000177 2 C -3.266964 2.250715 -1.969508 -0.000118 0.000546 -0.000081 3 F -2.028253 3.584850 -3.761176 0.000271 -0.000017 -0.000082 4 C -2.228223 -0.471428 -1.831824 -0.000351 0.000011 -0.000071 5 F -3.438596 -1.670670 0.075265 0.000001 -0.000009 -0.000026 6 F -2.904402 -1.600782 -4.031667 0.000070 0.000007 -0.000040 7 C 0.672175 -0.947625 -1.552855 0.000022 -0.000009 0.000014 8 F 0.985441 -3.480733 -1.542888 -0.000038 0.000051 0.000001 9 F 1.810775 -0.002260 -3.629075 -0.000003 -0.000012 0.000022 10 C 2.169964 0.143487 0.754364 0.000075 0.000060 0.000085 11 F 4.581885 -0.625047 0.436452 -0.000020 -0.000023 -0.000000 12 F 2.105448 2.685539 0.646953 -0.000026 -0.000013 -0.000003 13 C 1.374884 -0.672563 3.469759 -0.000031 -0.000061 -0.000068 14 F 1.276454 -3.183915 3.661548 0.000008 0.000028 -0.000005 15 F 3.095284 0.199912 5.096518 0.000013 0.000019 0.000013 16 F -0.868358 0.291526 4.087575 0.000001 0.000009 0.000015 17 H -5.269079 2.140611 -2.449246 -0.000118 -0.000619 0.000052 atom: 17 xyz: 3(+) wall time: 1506.5 date: Tue Apr 9 18:32:50 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1507.1 Time prior to 1st pass: 1507.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192602070 -2.78D+03 3.00D-05 1.34D-05 1508.9 d= 0,ls=0.0,diis 2 -1289.8192618532 -1.65D-06 2.35D-06 7.72D-07 1510.7 d= 0,ls=0.0,diis 3 -1289.8192618517 1.52D-09 1.26D-06 9.43D-07 1512.6 Total DFT energy = -1289.819261851698 One electron energy = -4755.481412903093 Coulomb energy = 2119.243650927117 Exchange-Corr. energy = -142.668168848669 Nuclear repulsion energy = 1489.086668972946 Numeric. integr. density = 130.000005112035 Total iterative time = 5.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 -0.000273 -0.000090 -0.000239 2 C -3.266964 2.250715 -1.969508 -0.000635 -0.000054 -0.000659 3 F -2.028253 3.584850 -3.761176 0.000313 0.000075 -0.000022 4 C -2.228223 -0.471428 -1.831824 -0.000039 0.000011 0.000036 5 F -3.438596 -1.670670 0.075265 -0.000020 -0.000004 -0.000032 6 F -2.904402 -1.600782 -4.031667 0.000064 0.000035 -0.000024 7 C 0.672175 -0.947625 -1.552855 -0.000020 -0.000042 0.000013 8 F 0.985441 -3.480733 -1.542888 -0.000013 0.000029 0.000004 9 F 1.810775 -0.002260 -3.629075 0.000002 -0.000007 0.000018 10 C 2.169964 0.143487 0.754364 0.000075 0.000045 0.000077 11 F 4.581885 -0.625047 0.436452 -0.000020 -0.000020 0.000003 12 F 2.105448 2.685539 0.646953 -0.000028 -0.000005 -0.000001 13 C 1.374884 -0.672563 3.469759 -0.000023 -0.000066 -0.000075 14 F 1.276454 -3.183915 3.661548 0.000008 0.000031 -0.000004 15 F 3.095284 0.199912 5.096518 0.000013 0.000020 0.000015 16 F -0.868358 0.291526 4.087575 -0.000005 0.000013 0.000016 17 H -5.269079 2.150611 -2.439246 0.000602 0.000030 0.000875 atom: 17 xyz: 3(-) wall time: 1517.7 date: Tue Apr 9 18:33:01 2024 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 1519.2 Time prior to 1st pass: 1519.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96671974 Stack Space remaining (MW): 96.84 96841844 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1289.8192618669 -2.78D+03 2.99D-05 1.34D-05 1521.0 d= 0,ls=0.0,diis 2 -1289.8192635134 -1.65D-06 2.36D-06 7.81D-07 1522.8 d= 0,ls=0.0,diis 3 -1289.8192635116 1.81D-09 1.27D-06 9.55D-07 1524.6 Total DFT energy = -1289.819263511591 One electron energy = -4755.440432690589 Coulomb energy = 2119.222196541161 Exchange-Corr. energy = -142.666938236035 Nuclear repulsion energy = 1489.065910873873 Numeric. integr. density = 130.000005056746 Total iterative time = 5.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 F -2.999503 3.434480 0.278025 0.000362 0.000160 0.000232 2 C -3.266964 2.250715 -1.969508 0.000575 -0.000046 0.000545 3 F -2.028253 3.584850 -3.761176 -0.000345 -0.000137 -0.000005 4 C -2.228223 -0.471428 -1.831824 0.000030 0.000013 -0.000033 5 F -3.438596 -1.670670 0.075265 -0.000020 0.000020 -0.000042 6 F -2.904402 -1.600782 -4.031667 0.000041 0.000019 -0.000045 7 C 0.672175 -0.947625 -1.552855 -0.000022 -0.000051 0.000027 8 F 0.985441 -3.480733 -1.542888 -0.000013 0.000030 0.000001 9 F 1.810775 -0.002260 -3.629075 0.000002 -0.000003 0.000012 10 C 2.169964 0.143487 0.754364 0.000069 0.000054 0.000077 11 F 4.581885 -0.625047 0.436452 -0.000016 -0.000022 0.000002 12 F 2.105448 2.685539 0.646953 -0.000025 -0.000008 -0.000002 13 C 1.374884 -0.672563 3.469759 -0.000028 -0.000061 -0.000073 14 F 1.276454 -3.183915 3.661548 0.000008 0.000029 -0.000004 15 F 3.095284 0.199912 5.096518 0.000013 0.000019 0.000014 16 F -0.868358 0.291526 4.087575 -0.000001 0.000010 0.000016 17 H -5.269079 2.150611 -2.459246 -0.000630 -0.000025 -0.000721 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 4 5 6 7 8 1 0.0651 0.0216 0.0304 -0.0842 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-0.0011 34 0.0007 0.0736 -0.0094 -0.0014 0.0008 -0.0087 -0.0034 0.0002 35 -0.0034 -0.0094 0.3916 -0.0149 0.0025 -0.0442 -0.0058 -0.0026 36 0.0109 -0.0014 -0.0149 0.0662 0.0010 0.0323 0.0047 0.0019 37 0.0340 0.0008 0.0025 0.0010 0.5342 -0.0017 -0.0147 -0.0765 38 -0.0107 -0.0087 -0.0442 0.0323 -0.0017 0.5346 -0.0123 -0.0127 39 -0.0005 -0.0034 -0.0058 0.0047 -0.0147 -0.0123 0.5622 0.0042 40 -0.0011 0.0002 -0.0026 0.0019 -0.0765 -0.0127 0.0042 0.0775 41 0.0021 -0.0017 -0.0028 0.0075 -0.0156 -0.2671 0.0474 0.0122 42 -0.0008 0.0025 0.0074 -0.0074 0.0058 0.0401 -0.0931 0.0017 43 0.0031 0.0020 0.0015 0.0009 -0.1477 -0.0347 -0.0901 -0.0034 44 0.0004 0.0016 0.0054 0.0002 -0.0356 -0.0912 -0.0414 -0.0414 45 0.0002 0.0019 0.0033 0.0016 -0.0833 -0.0381 -0.1884 -0.0094 46 0.0066 0.0021 -0.0039 0.0003 -0.2296 0.0557 0.0699 -0.0066 47 -0.0002 -0.0017 0.0054 -0.0002 0.0603 -0.0961 -0.0241 0.0522 48 -0.0085 -0.0001 0.0022 -0.0007 0.0649 -0.0194 -0.1112 -0.0002 49 -0.0001 -0.0000 -0.0002 -0.0001 -0.0002 0.0000 -0.0000 0.0000 50 0.0002 -0.0001 0.0007 0.0001 0.0005 -0.0003 -0.0006 -0.0001 51 0.0000 -0.0001 0.0002 0.0000 0.0002 -0.0002 -0.0001 0.0000 41 42 43 44 45 46 47 48 1 0.0006 -0.0002 -0.0001 0.0001 -0.0002 -0.0006 0.0011 -0.0012 2 0.0009 -0.0000 -0.0000 0.0002 0.0003 -0.0002 -0.0000 0.0017 3 0.0020 0.0001 -0.0011 0.0002 0.0001 -0.0044 0.0034 -0.0007 4 -0.0006 0.0004 -0.0002 -0.0002 0.0002 -0.0007 0.0002 0.0004 5 -0.0015 -0.0006 -0.0006 -0.0006 -0.0016 0.0011 -0.0011 -0.0008 6 -0.0025 -0.0001 0.0016 -0.0003 -0.0000 0.0047 -0.0029 -0.0006 7 0.0001 -0.0002 0.0004 0.0001 -0.0001 0.0010 -0.0003 -0.0002 8 0.0003 0.0000 0.0005 0.0002 0.0004 0.0008 -0.0000 0.0001 9 0.0003 0.0001 -0.0006 -0.0000 -0.0001 -0.0016 0.0006 0.0001 10 -0.0019 0.0016 -0.0005 -0.0003 0.0025 -0.0038 -0.0003 0.0014 11 -0.0013 0.0004 -0.0003 -0.0003 -0.0001 -0.0005 -0.0010 -0.0004 12 -0.0000 0.0001 0.0029 0.0008 0.0009 0.0074 -0.0008 0.0000 13 0.0006 -0.0005 0.0006 0.0002 -0.0005 0.0005 -0.0012 -0.0031 14 0.0013 0.0001 0.0006 0.0005 0.0002 -0.0000 0.0001 -0.0018 15 -0.0006 0.0000 -0.0018 -0.0005 -0.0002 -0.0069 -0.0016 -0.0036 16 0.0006 -0.0005 -0.0001 0.0000 -0.0011 0.0010 -0.0001 -0.0006 17 0.0008 -0.0001 -0.0002 0.0001 -0.0002 -0.0007 0.0003 -0.0000 18 0.0007 -0.0003 -0.0008 -0.0002 -0.0008 -0.0015 -0.0001 -0.0005 19 -0.0019 0.0007 0.0005 -0.0002 0.0068 -0.0037 0.0004 0.0001 20 -0.0099 -0.0008 0.0006 -0.0023 0.0074 -0.0016 -0.0024 0.0015 21 0.0003 0.0031 0.0015 0.0008 0.0032 -0.0015 0.0010 0.0032 22 -0.0005 -0.0007 0.0002 -0.0001 -0.0005 0.0011 -0.0004 -0.0002 23 0.0070 0.0004 0.0005 0.0014 -0.0012 -0.0007 0.0014 0.0000 24 -0.0012 -0.0059 -0.0005 -0.0005 -0.0004 0.0005 -0.0004 -0.0003 25 0.0008 -0.0000 0.0005 0.0002 -0.0005 0.0012 0.0000 -0.0002 26 0.0015 0.0001 0.0000 0.0005 -0.0003 -0.0000 0.0005 -0.0001 27 0.0010 -0.0006 -0.0013 -0.0001 -0.0060 0.0018 -0.0003 -0.0010 28 0.0068 -0.0025 -0.0117 -0.0022 -0.0416 -0.0234 0.0048 0.0294 29 -0.0329 0.0279 -0.0073 0.0011 -0.0237 0.0200 -0.0004 -0.0177 30 -0.0052 0.0090 -0.0077 0.0002 -0.0383 0.0034 0.0028 0.0029 31 -0.0047 0.0014 0.0070 -0.0007 0.0016 -0.0023 -0.0016 0.0075 32 0.0041 -0.0006 0.0004 0.0010 0.0005 -0.0012 0.0011 0.0015 33 0.0021 -0.0008 0.0031 0.0004 0.0002 0.0066 -0.0002 -0.0085 34 -0.0017 0.0025 0.0020 0.0016 0.0019 0.0021 -0.0017 -0.0001 35 -0.0028 0.0074 0.0015 0.0054 0.0033 -0.0039 0.0054 0.0022 36 0.0075 -0.0074 0.0009 0.0002 0.0016 0.0003 -0.0002 -0.0007 37 -0.0156 0.0058 -0.1477 -0.0356 -0.0833 -0.2296 0.0603 0.0649 38 -0.2671 0.0401 -0.0347 -0.0912 -0.0381 0.0557 -0.0961 -0.0194 39 0.0474 -0.0931 -0.0901 -0.0414 -0.1884 0.0699 -0.0241 -0.1112 40 0.0122 0.0017 -0.0034 -0.0414 -0.0094 -0.0066 0.0522 -0.0002 41 0.3977 -0.0214 -0.0316 -0.0475 -0.0240 0.0371 -0.0503 -0.0058 42 -0.0214 0.0741 -0.0132 -0.0382 0.0075 0.0033 -0.0146 0.0141 43 -0.0316 -0.0132 0.2277 0.0733 0.1400 -0.0757 -0.0026 -0.0325 44 -0.0475 -0.0382 0.0733 0.1156 0.0730 0.0048 0.0158 0.0056 45 -0.0240 0.0075 0.1400 0.0730 0.2057 -0.0164 0.0038 0.0151 46 0.0371 0.0033 -0.0757 0.0048 -0.0164 0.3391 -0.1103 -0.0654 47 -0.0503 -0.0146 -0.0026 0.0158 0.0038 -0.1103 0.1264 0.0333 48 -0.0058 0.0141 -0.0325 0.0056 0.0151 -0.0654 0.0333 0.0916 49 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 -0.0000 -0.0001 50 0.0002 0.0001 -0.0000 0.0000 0.0002 -0.0003 0.0002 0.0001 51 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0002 0.0000 49 50 51 1 0.0044 -0.0201 -0.0317 2 -0.0020 0.0005 -0.0125 3 -0.0065 -0.0180 -0.0235 4 -0.3010 0.0092 -0.0605 5 -0.0023 -0.0597 -0.0004 6 -0.0606 0.0023 -0.0602 7 -0.0163 -0.0287 0.0329 8 -0.0084 -0.0013 0.0106 9 0.0092 0.0069 -0.0008 10 -0.0139 0.0346 -0.0035 11 0.0009 0.0001 -0.0001 12 -0.0043 0.0072 0.0035 13 0.0021 -0.0021 -0.0000 14 0.0008 0.0017 -0.0012 15 -0.0009 -0.0011 0.0005 16 0.0020 -0.0017 0.0011 17 -0.0004 0.0019 0.0008 18 0.0012 0.0005 0.0010 19 0.0008 -0.0043 0.0001 20 0.0010 -0.0037 0.0004 21 0.0000 0.0006 -0.0007 22 -0.0003 0.0025 0.0000 23 0.0003 -0.0022 -0.0000 24 -0.0000 0.0002 0.0002 25 -0.0002 0.0005 0.0000 26 -0.0000 0.0007 -0.0002 27 0.0002 -0.0006 0.0003 28 0.0002 -0.0003 0.0003 29 -0.0001 -0.0010 -0.0005 30 0.0002 -0.0008 -0.0000 31 -0.0002 0.0002 -0.0002 32 0.0001 0.0002 0.0001 33 -0.0001 0.0002 0.0000 34 -0.0000 -0.0001 -0.0001 35 -0.0002 0.0007 0.0002 36 -0.0001 0.0001 0.0000 37 -0.0002 0.0005 0.0002 38 0.0000 -0.0003 -0.0002 39 -0.0000 -0.0006 -0.0001 40 0.0000 -0.0001 0.0000 41 0.0001 0.0002 0.0001 42 -0.0000 0.0001 0.0000 43 -0.0000 -0.0000 -0.0000 44 -0.0000 0.0000 0.0000 45 -0.0001 0.0002 0.0000 46 0.0001 -0.0003 -0.0002 47 -0.0000 0.0002 0.0002 48 -0.0001 0.0001 0.0000 49 0.3225 0.0102 0.0617 50 0.0102 0.0620 0.0027 51 0.0617 0.0027 0.0798 finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.2609 [ -1.2530] d_dipole_x/ = 0.0313 [ 0.1504] d_dipole_x/ = -0.0180 [ -0.0863] d_dipole_x/ = 0.6812 [ 3.2720] d_dipole_x/ = -0.0165 [ -0.0791] d_dipole_x/ = -0.0736 [ -0.3536] d_dipole_x/ = -0.3304 [ -1.5869] d_dipole_x/ = -0.0859 [ -0.4124] d_dipole_x/ = 0.1065 [ 0.5114] d_dipole_x/ = 0.8047 [ 3.8649] d_dipole_x/ = 0.1135 [ 0.5454] d_dipole_x/ = -0.0472 [ -0.2266] d_dipole_x/ = -0.4345 [ -2.0871] d_dipole_x/ = -0.1154 [ -0.5545] d_dipole_x/ = 0.1240 [ 0.5958] d_dipole_x/ = -0.3859 [ -1.8536] d_dipole_x/ = -0.0730 [ -0.3505] d_dipole_x/ = -0.1799 [ -0.8642] d_dipole_x/ = 0.7745 [ 3.7203] d_dipole_x/ = 0.0524 [ 0.2516] d_dipole_x/ = -0.1685 [ -0.8092] d_dipole_x/ = -0.3210 [ -1.5417] d_dipole_x/ = 0.0936 [ 0.4498] d_dipole_x/ = -0.0263 [ -0.1264] d_dipole_x/ = -0.3986 [ -1.9146] d_dipole_x/ = -0.0544 [ -0.2614] d_dipole_x/ = 0.1570 [ 0.7543] d_dipole_x/ = 1.0774 [ 5.1752] d_dipole_x/ = -0.1064 [ -0.5111] d_dipole_x/ = 0.0548 [ 0.2633] d_dipole_x/ = -0.8285 [ -3.9793] d_dipole_x/ = 0.0933 [ 0.4480] d_dipole_x/ = 0.0280 [ 0.1345] d_dipole_x/ = -0.2668 [ -1.2814] d_dipole_x/ = 0.0295 [ 0.1418] d_dipole_x/ = -0.0282 [ -0.1354] d_dipole_x/ = 1.5003 [ 7.2061] d_dipole_x/ = -0.0325 [ -0.1562] d_dipole_x/ = 0.1846 [ 0.8864] d_dipole_x/ = -0.2397 [ -1.1515] d_dipole_x/ = -0.0149 [ -0.0715] d_dipole_x/ = -0.0022 [ -0.0105] d_dipole_x/ = -0.5210 [ -2.5024] d_dipole_x/ = -0.1303 [ -0.6259] d_dipole_x/ = -0.3234 [ -1.5535] d_dipole_x/ = -0.6968 [ -3.3468] d_dipole_x/ = 0.1650 [ 0.7925] d_dipole_x/ = 0.1674 [ 0.8043] d_dipole_x/ = -0.0488 [ -0.2343] d_dipole_x/ = 0.0427 [ 0.2051] d_dipole_x/ = -0.0252 [ -0.1210] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0132 [ 0.0635] d_dipole_y/ = -0.4305 [ -2.0677] d_dipole_y/ = -0.2056 [ -0.9876] d_dipole_y/ = 0.1820 [ 0.8740] d_dipole_y/ = 0.9947 [ 4.7776] d_dipole_y/ = -0.0054 [ -0.0260] d_dipole_y/ = -0.1323 [ -0.6353] d_dipole_y/ = -0.4784 [ -2.2977] d_dipole_y/ = 0.2149 [ 1.0324] d_dipole_y/ = 0.2224 [ 1.0681] d_dipole_y/ = 0.7415 [ 3.5615] d_dipole_y/ = 0.0299 [ 0.1438] d_dipole_y/ = -0.1081 [ -0.5194] d_dipole_y/ = -0.3845 [ -1.8468] d_dipole_y/ = 0.1547 [ 0.7431] d_dipole_y/ = -0.0563 [ -0.2705] d_dipole_y/ = -0.3804 [ -1.8270] d_dipole_y/ = -0.1818 [ -0.8731] d_dipole_y/ = -0.0916 [ -0.4401] d_dipole_y/ = 1.0900 [ 5.2354] d_dipole_y/ = -0.1546 [ -0.7427] d_dipole_y/ = 0.1214 [ 0.5830] d_dipole_y/ = -0.7880 [ -3.7847] d_dipole_y/ = -0.0761 [ -0.3654] d_dipole_y/ = -0.0854 [ -0.4104] d_dipole_y/ = -0.2758 [ -1.3248] d_dipole_y/ = 0.1603 [ 0.7699] d_dipole_y/ = -0.1639 [ -0.7871] d_dipole_y/ = 1.0848 [ 5.2103] d_dipole_y/ = -0.0081 [ -0.0390] d_dipole_y/ = 0.1696 [ 0.8147] d_dipole_y/ = -0.2606 [ -1.2516] d_dipole_y/ = -0.0217 [ -0.1041] d_dipole_y/ = -0.0521 [ -0.2502] d_dipole_y/ = -0.7557 [ -3.6296] d_dipole_y/ = 0.0258 [ 0.1239] d_dipole_y/ = -0.0298 [ -0.1430] d_dipole_y/ = 1.4581 [ 7.0036] d_dipole_y/ = 0.0769 [ 0.3693] d_dipole_y/ = -0.0409 [ -0.1962] d_dipole_y/ = -0.7921 [ -3.8045] d_dipole_y/ = 0.1368 [ 0.6572] d_dipole_y/ = -0.1268 [ -0.6091] d_dipole_y/ = -0.3037 [ -1.4587] d_dipole_y/ = -0.1269 [ -0.6095] d_dipole_y/ = 0.1909 [ 0.9172] d_dipole_y/ = -0.3110 [ -1.4936] d_dipole_y/ = -0.0534 [ -0.2565] d_dipole_y/ = -0.0251 [ -0.1207] d_dipole_y/ = 0.0050 [ 0.0242] d_dipole_y/ = -0.0026 [ -0.0126] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0755 [ -0.3625] d_dipole_z/ = -0.2561 [ -1.2301] d_dipole_z/ = -0.6738 [ -3.2366] d_dipole_z/ = -0.1079 [ -0.5183] d_dipole_z/ = -0.0189 [ -0.0906] d_dipole_z/ = 1.2495 [ 6.0014] d_dipole_z/ = 0.1920 [ 0.9224] d_dipole_z/ = 0.2676 [ 1.2856] d_dipole_z/ = -0.5329 [ -2.5598] d_dipole_z/ = 0.0557 [ 0.2677] d_dipole_z/ = 0.0001 [ 0.0006] d_dipole_z/ = 1.2244 [ 5.8808] d_dipole_z/ = 0.1814 [ 0.8713] d_dipole_z/ = 0.2234 [ 1.0729] d_dipole_z/ = -0.5308 [ -2.5496] d_dipole_z/ = -0.2118 [ -1.0174] d_dipole_z/ = -0.2593 [ -1.2453] d_dipole_z/ = -0.6678 [ -3.2075] d_dipole_z/ = -0.0556 [ -0.2672] d_dipole_z/ = -0.0570 [ -0.2737] d_dipole_z/ = 0.9674 [ 4.6465] d_dipole_z/ = -0.0395 [ -0.1899] d_dipole_z/ = 0.0010 [ 0.0048] d_dipole_z/ = -0.2651 [ -1.2733] d_dipole_z/ = 0.1804 [ 0.8663] d_dipole_z/ = 0.0908 [ 0.4360] d_dipole_z/ = -0.6764 [ -3.2487] d_dipole_z/ = -0.0280 [ -0.1346] d_dipole_z/ = 0.0162 [ 0.0780] d_dipole_z/ = 0.6369 [ 3.0592] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.0084 [ -0.0403] d_dipole_z/ = -0.3077 [ -1.4777] d_dipole_z/ = -0.0333 [ -0.1600] d_dipole_z/ = 0.0220 [ 0.1054] d_dipole_z/ = -0.2898 [ -1.3921] d_dipole_z/ = 0.1325 [ 0.6364] d_dipole_z/ = -0.0109 [ -0.0525] d_dipole_z/ = 1.4340 [ 6.8877] d_dipole_z/ = -0.0043 [ -0.0205] d_dipole_z/ = 0.0783 [ 0.3759] d_dipole_z/ = -0.3505 [ -1.6833] d_dipole_z/ = -0.2795 [ -1.3427] d_dipole_z/ = -0.1054 [ -0.5063] d_dipole_z/ = -0.6856 [ -3.2932] d_dipole_z/ = 0.0733 [ 0.3519] d_dipole_z/ = -0.0088 [ -0.0425] d_dipole_z/ = -0.3915 [ -1.8805] d_dipole_z/ = -0.0209 [ -0.1005] d_dipole_z/ = 0.0089 [ 0.0430] d_dipole_z/ = 0.0410 [ 0.1968] triangle hessian written to /anfhome/eric.bylaska/Work/SNWC/arrows-183439/dft-b3lyp-183439.hess derivative dipole written to /anfhome/eric.bylaska/Work/SNWC/arrows-183439/dft-b3lyp-183439.fd_ddipole Deleting state for dft with suffix hess /anfhome/eric.bylaska/Work/SNWC/arrows-183439/dft-b3lyp-183439.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- F 1 -2.9995030D+00 3.4344798D+00 2.7802491D-01 1.8998400D+01 C 2 -3.2669640D+00 2.2507150D+00 -1.9695078D+00 1.2000000D+01 F 3 -2.0282527D+00 3.5848503D+00 -3.7611756D+00 1.8998400D+01 C 4 -2.2282228D+00 -4.7142842D-01 -1.8318235D+00 1.2000000D+01 F 5 -3.4385958D+00 -1.6706700D+00 7.5264532D-02 1.8998400D+01 F 6 -2.9044024D+00 -1.6007821D+00 -4.0316674D+00 1.8998400D+01 C 7 6.7217528D-01 -9.4762483D-01 -1.5528551D+00 1.2000000D+01 F 8 9.8544144D-01 -3.4807334D+00 -1.5428882D+00 1.8998400D+01 F 9 1.8107748D+00 -2.2604464D-03 -3.6290747D+00 1.8998400D+01 C 10 2.1699638D+00 1.4348698D-01 7.5436435D-01 1.2000000D+01 F 11 4.5818855D+00 -6.2504750D-01 4.3645185D-01 1.8998400D+01 F 12 2.1054475D+00 2.6855385D+00 6.4695284D-01 1.8998400D+01 C 13 1.3748835D+00 -6.7256307D-01 3.4697589D+00 1.2000000D+01 F 14 1.2764537D+00 -3.1839153D+00 3.6615484D+00 1.8998400D+01 F 15 3.0952839D+00 1.9991186D-01 5.0965183D+00 1.8998400D+01 F 16 -8.6835755D-01 2.9152615D-01 4.0875746D+00 1.8998400D+01 H 17 -5.2690793D+00 2.1506109D+00 -2.4492455D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 3.42882D+00 2 1.13909D+00 7.12846D+00 3 1.60025D+00 6.84449D+00 1.64908D+01 4 -5.57911D+00 -1.37816D+00 -2.76549D+00 5.32078D+01 5 -1.05142D+00 -8.74635D+00 -6.42843D+00 2.66082D+00 4.29209D+01 6 -2.06833D+00 -5.84218D+00 -1.36403D+01 3.35892D+00 8.58529D-01 4.02925D+01 7 5.91264D-01 2.97631D-01 8.96509D-01 -9.08590D+00 -4.26171D+00 4.07372D+00 7.08944D+00 8 4.37443D-01 1.09289D+00 -6.16288D-02 -4.24538D+00 -9.76290D+00 4.76174D+00 4.48580D+00 8.12683D+00 9 1.23113D+00 6.12232D-01 -3.51474D+00 4.65583D+00 5.44334D+00 -9.43699D+00 -5.85329D+00 -6.05017D+00 1.16296D+01 10 5.18499D-01 -6.02139D-01 1.00539D-01 -9.87061D+00 2.85822D+00 -1.12926D+00 5.11254D-01 -1.71130D+00 6.28063D-01 4.21405D+01 11 2.08308D-01 -6.92349D-01 -5.20646D-01 4.69983D+00 -1.30103D+01 5.87663D-01 -4.43746D-02 -8.67442D-01 6.48912D-01 3.04728D-01 12 6.52874D-01 -2.53176D+00 -1.42431D+00 -1.03176D+00 4.42855D-01 -3.22466D+00 1.88897D-01 2.11180D+00 -1.11721D+00 -3.20283D-01 13 4.09005D-02 1.21370D-02 -1.12035D-01 1.86755D-01 1.52997D-01 3.19390D-01 1.11867D-01 9.95097D-02 -7.12438D-02 -8.56638D+00 14 9.45896D-03 -6.35363D-02 -6.70560D-02 -1.86803D+00 -9.05840D-01 2.30033D+00 1.38243D-01 -6.49241D-01 2.13535D-01 -3.48774D+00 15 -4.73925D-02 7.33614D-02 3.58711D-01 9.43064D-01 5.28949D-01 -1.28758D+00 -1.07042D-01 2.50268D-01 2.99376D-02 4.61460D+00 16 6.84751D-02 1.50482D-01 1.07175D-01 3.16342D-01 3.44993D-01 1.37580D-01 2.88019D-02 5.05729D-02 -9.14920D-03 -6.10689D+00 17 2.23662D-01 -6.35069D-01 -1.77107D-01 -1.10470D+00 -9.69280D-01 -2.86083D+00 -1.31360D-03 -6.09369D-02 9.11945D-02 -1.88040D+00 18 1.27994D-01 -2.27880D-01 9.61486D-02 -5.38683D-01 -5.97195D-01 -1.63114D+00 -6.41616D-02 -1.42539D-01 3.18188D-01 -3.41913D+00 19 -6.97946D-02 -1.43808D-01 -1.10746D-01 3.83526D-01 1.62000D+00 -5.98427D-04 -2.25097D-01 -1.88189D-01 1.57989D-01 -1.19128D+01 20 -1.89642D-01 4.17410D-02 -2.51324D-02 2.60676D+00 3.19562D-01 1.33544D-01 -3.53764D-01 5.93369D-03 1.01928D-01 3.34690D+00 21 -4.65663D-02 6.15797D-02 -1.34410D-01 -4.51671D-01 -2.76187D-01 9.15194D-01 2.68790D-01 4.60820D-02 -2.37310D-01 -4.47822D-01 22 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-6.63531D-02 -5.56620D-02 -6.55806D-02 6.61162D-03 -8.33067D-02 -7.63342D-03 1.83468D-02 -3.21339D-03 2.37181D-02 -1.57479D-01 48 -2.80729D-02 1.36093D-03 -1.62844D-01 -9.71593D-02 -1.90856D-01 -3.37626D-02 -9.58774D-04 -2.41133D-02 9.75455D-03 1.02343D-01 49 2.50050D-01 -1.23515D+00 4.71817D-01 1.85370D-01 -1.94308D-01 4.59473D-01 -8.16414D-02 2.81727D-01 2.32126D-01 2.90015D-01 50 2.47778D-02 2.06917D+00 -4.81864D-01 3.96671D-01 -2.43500D-01 -3.83533D-01 4.36320D-01 1.17688D-01 -1.22600D+00 -1.07181D+00 51 -3.39678D-02 1.00498D+00 -9.86492D-04 -2.73436D-01 1.13756D-01 2.57590D-01 1.82497D-01 2.36962D-01 2.95787D-02 1.27739D-01 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 4.17063D+01 22 6.96170D-02 4.07322D+00 23 -1.74259D+00 -2.02378D+00 1.98538D+01 24 -4.86814D+00 -2.71870D-03 -6.46025D-02 3.81176D+00 25 5.27905D+00 5.82265D-01 -7.16580D-01 1.67902D-01 7.07944D+00 26 3.08074D+00 -1.18422D+00 -2.35926D+00 2.52565D+00 2.71011D+00 6.05600D+00 27 -1.41621D+01 2.20714D-01 1.81338D+00 -1.83850D-01 -5.95485D+00 -4.94829D+00 1.48048D+01 28 -4.61480D+00 1.62268D-01 6.90478D-01 4.82668D-01 5.08195D-02 1.16813D-01 1.69368D+00 4.20406D+01 29 -2.38284D+00 -6.66299D-01 -2.67310D+00 -1.70148D+00 -9.49542D-02 2.46325D-03 1.34220D+00 1.62623D+00 4.28933D+01 30 -9.62302D+00 -1.89518D-01 -1.36771D-01 4.29807D-01 -2.49914D-01 4.75780D-03 -3.87791D+00 -9.71875D-01 -8.43966D-01 4.24661D+01 31 2.89731D-01 1.75453D-01 -1.33506D-01 -4.96417D-02 2.82958D-01 -3.56696D-02 -2.77721D-02 -1.73063D+01 2.01626D+00 2.03122D+00 32 9.97939D-02 -2.08750D-01 2.41374D-01 -1.35251D-02 3.42122D-02 7.23113D-02 -4.06364D-02 2.61747D+00 -4.91060D+00 -3.62014D-01 33 9.95840D-04 -4.47522D-02 2.07901D-02 2.64697D-02 -2.33930D-01 -9.63747D-03 1.81976D-01 1.87591D+00 -2.92076D-01 -5.31779D+00 34 4.92526D-01 -4.45772D-02 -2.16022D-01 -2.47563D-01 5.85177D-02 4.22581D-02 -6.39514D-02 -4.62397D+00 -1.21618D+00 -1.07027D-01 35 6.51286D-01 -2.22622D-01 -2.04944D-01 -3.74499D-01 5.40882D-02 2.41034D-01 -1.23077D-01 -1.75443D+00 -1.84567D+01 9.92904D-01 36 2.75510D-01 -1.03808D-01 -3.65599D-01 -2.45830D-01 -7.28461D-02 -1.64870D-01 1.65406D-01 1.84000D-02 8.68494D-01 -5.21960D+00 37 -5.74757D-01 -1.51314D-01 -1.28564D-01 2.84151D-02 -2.21241D-01 -6.14772D-02 -5.00442D-01 -4.71127D+00 -1.52863D+00 6.82750D-01 38 -5.17824D-01 7.11851D-02 -6.44482D-01 2.10069D-01 -9.13922D-02 -1.84785D-01 -3.66693D-01 -1.69563D+00 -4.36424D+00 1.37205D+00 39 -1.99139D+00 7.21795D-02 8.79310D-02 1.51860D-01 -1.22587D-02 1.28198D-02 3.82133D-01 3.19318D+00 3.17179D+00 -1.35562D+01 40 2.61445D-02 4.28158D-02 4.13028D-02 -2.43229D-02 2.30748D-02 7.78553D-03 3.25435D-02 2.96857D-01 -4.12973D-01 1.20074D-01 41 1.68770D-02 -2.46258D-02 3.66706D-01 -6.42888D-02 4.31105D-02 7.96667D-02 5.14615D-02 4.47630D-01 -2.17682D+00 -3.44013D-01 42 2.07282D-01 -3.74878D-02 1.94326D-02 -3.09128D-01 -1.82994D-03 2.63225D-03 -3.19050D-02 -1.66680D-01 1.84871D+00 5.95525D-01 43 9.68077D-02 8.30902D-03 2.48744D-02 -2.41179D-02 2.64830D-02 5.13436D-04 -6.91442D-02 -7.76750D-01 -4.84943D-01 -5.09406D-01 44 5.46928D-02 -5.76486D-03 7.44329D-02 -2.73174D-02 9.31050D-03 2.39588D-02 -4.44902D-03 -1.45104D-01 6.97701D-02 1.18951D-02 45 2.08954D-01 -2.49931D-02 -6.38806D-02 -2.31799D-02 -2.50423D-02 -1.82148D-02 -3.17125D-01 -2.75691D+00 -1.56872D+00 -2.53344D+00 46 -1.00994D-01 5.55767D-02 -3.66296D-02 2.57278D-02 6.52123D-02 -1.43105D-03 9.72768D-02 -1.55255D+00 1.32681D+00 2.22750D-01 47 6.76088D-02 -2.20917D-02 7.29008D-02 -2.36129D-02 1.83113D-03 2.75519D-02 -1.38412D-02 3.16255D-01 -2.52815D-02 1.87711D-01 48 2.14597D-01 -1.18840D-02 5.81624D-05 -1.83126D-02 -8.37689D-03 -5.12765D-03 -5.06285D-02 1.94862D+00 -1.17096D+00 1.90301D-01 49 8.89037D-03 -6.39273D-02 6.10291D-02 -9.57843D-03 -4.06930D-02 -9.98604D-03 5.47749D-02 5.56475D-02 -2.10893D-02 5.39873D-02 50 1.76754D-01 5.77572D-01 -4.99318D-01 4.00057D-02 1.17013D-01 1.49971D-01 -1.42901D-01 -7.69572D-02 -2.99097D-01 -2.25325D-01 51 -1.88851D-01 7.35918D-04 -5.85935D-03 3.52206D-02 2.35784D-03 -4.76261D-02 6.76733D-02 7.45610D-02 -1.35346D-01 -1.52601D-03 31 32 33 34 35 36 37 38 39 40 ----- ----- ----- ----- ----- 31 1.85469D+01 32 -4.58986D+00 5.20891D+00 33 -1.97506D+00 7.14813D-01 4.11325D+00 34 -5.73132D-01 2.92585D+00 3.94248D-02 3.87197D+00 35 2.08068D+00 -2.01858D+00 -1.76454D-01 -4.93745D-01 2.06141D+01 36 6.80311D-02 -3.29808D-01 5.75143D-01 -7.59002D-02 -7.85591D-01 3.48331D+00 37 -2.82164D+00 6.25150D-02 2.25345D+00 5.47095D-02 1.68094D-01 6.57188D-02 4.45138D+01 38 1.05103D+00 6.77680D-02 -7.05819D-01 -5.77513D-01 -2.92463D+00 2.13973D+00 -1.43962D-01 4.45491D+01 39 -3.02687D-02 -1.72749D-01 -3.23692D-02 -2.23094D-01 -3.84310D-01 3.14044D-01 -1.22278D+00 -1.02820D+00 4.68504D+01 40 1.78791D-01 -5.14173D-02 -5.68274D-02 1.19750D-02 -1.35394D-01 1.00825D-01 -5.06514D+00 -8.41708D-01 2.75489D-01 4.07858D+00 41 -2.48772D-01 2.14348D-01 1.13025D-01 -8.68796D-02 -1.45004D-01 3.96641D-01 -1.03075D+00 -1.76886D+01 3.13624D+00 6.41636D-01 42 7.36394D-02 -3.27779D-02 -4.25165D-02 1.30776D-01 3.88748D-01 -3.87607D-01 3.86695D-01 2.65575D+00 -6.16308D+00 9.03483D-02 43 3.67575D-01 2.34595D-02 1.63182D-01 1.02765D-01 7.74153D-02 4.77982D-02 -9.78070D+00 -2.29603D+00 -5.96652D+00 -1.77904D-01 44 -3.62421D-02 5.48826D-02 1.89678D-02 8.45324D-02 2.85477D-01 1.08089D-02 -2.35870D+00 -6.04314D+00 -2.74220D+00 -2.17720D+00 45 8.25662D-02 2.45421D-02 8.31261D-03 1.01567D-01 1.75437D-01 8.63720D-02 -5.51846D+00 -2.52278D+00 -1.24799D+01 -4.93948D-01 46 -1.22004D-01 -6.48954D-02 3.48351D-01 1.13020D-01 -2.07408D-01 1.34672D-02 -1.52080D+01 3.68649D+00 4.63142D+00 -3.46698D-01 47 -8.18900D-02 5.96079D-02 -1.05577D-02 -8.80415D-02 2.84266D-01 -1.16119D-02 3.99238D+00 -6.36145D+00 -1.59563D+00 2.74621D+00 48 3.97234D-01 7.67884D-02 -4.46901D-01 -6.77831D-03 1.18403D-01 -3.67181D-02 4.29609D+00 -1.28425D+00 -7.36357D+00 -8.60192D-03 49 -4.22585D-02 1.77252D-02 -1.22990D-02 -9.22790D-03 -4.83965D-02 -1.59687D-02 -5.88596D-02 8.94167D-03 -6.38003D-03 5.13324D-03 50 4.87396D-02 4.22379D-02 5.70395D-02 -1.14521D-02 1.51607D-01 2.96376D-02 1.41206D-01 -7.40593D-02 -1.74753D-01 -1.28368D-02 51 -4.38756D-02 2.26536D-02 8.18237D-03 -3.03331D-02 3.65053D-02 1.06529D-02 6.97530D-02 -6.31919D-02 -3.52776D-02 7.52371D-04 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 2.09318D+01 42 -1.12667D+00 3.90156D+00 43 -1.66397D+00 -6.95707D-01 1.19875D+01 44 -2.49850D+00 -2.00820D+00 3.85632D+00 6.08573D+00 45 -1.26421D+00 3.97258D-01 7.36848D+00 3.84425D+00 1.08282D+01 46 1.95507D+00 1.72928D-01 -3.98424D+00 2.50193D-01 -8.65303D-01 1.78499D+01 47 -2.64766D+00 -7.70274D-01 -1.36098D-01 8.30621D-01 1.97830D-01 -5.80624D+00 6.65233D+00 48 -3.06858D-01 7.43721D-01 -1.71202D+00 2.95248D-01 7.97099D-01 -3.44226D+00 1.75342D+00 4.82157D+00 49 1.68701D-02 -1.01193D-02 -7.19126D-03 -2.01077D-03 -2.13195D-02 3.06783D-02 -4.83409D-03 -2.30510D-02 3.20009D+02 50 5.04216D-02 2.24836D-02 -9.48687D-03 1.04685D-02 4.16760D-02 -7.52465D-02 4.38148D-02 2.35878D-02 1.01436D+01 6.15479D+01 51 2.76796D-02 3.25131D-04 -4.17548D-03 3.83891D-03 6.10697D-03 -4.47349D-02 4.17427D-02 3.05493D-03 6.12166D+01 2.68204D+00 51 ----- ----- ----- ----- ----- 51 7.91735D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -58.84 -51.88 -45.45 -31.41 -19.06 9.59 1 -0.00775 0.05495 0.00730 0.04174 -0.00404 0.03072 2 0.02514 0.00097 0.00816 0.04691 -0.00839 0.06856 3 -0.03444 -0.00713 0.02794 -0.01638 0.06220 0.02160 4 0.00407 0.04884 -0.00118 0.06148 -0.00530 -0.00773 5 0.03691 0.01114 -0.00236 0.04329 0.01480 0.06488 6 -0.04265 -0.01237 0.03488 -0.01703 0.05045 0.02833 7 0.00736 0.05836 -0.01844 0.09539 -0.02162 -0.01117 8 0.04957 0.00899 -0.00407 0.02802 0.04275 0.04493 9 -0.03024 -0.00677 0.02145 -0.00482 0.05991 0.01050 10 0.01465 0.02824 0.01304 0.03543 0.01378 -0.03968 11 0.04083 0.00151 0.00348 0.03429 0.02095 0.05269 12 -0.05225 -0.02168 0.03984 0.00573 0.01623 0.02701 13 0.01528 0.01996 0.03177 0.00412 0.02218 -0.03622 14 0.02892 0.00586 0.00452 0.05342 -0.01131 0.07242 15 -0.05813 -0.02381 0.05210 -0.00200 0.00127 0.04181 16 0.02482 0.01593 0.00339 0.04695 0.02104 -0.07577 17 0.04420 0.01342 -0.00796 0.03141 0.04408 0.05464 18 -0.05665 -0.02413 0.04825 0.00349 0.00195 0.03670 19 0.01572 0.02609 0.01846 0.02683 0.01656 -0.04315 20 0.05350 -0.02658 0.01920 0.00542 0.03673 0.01843 21 -0.04346 -0.02767 0.01801 0.03696 0.00919 -0.00143 22 0.02362 0.00268 0.02956 0.00156 0.03233 -0.07249 23 0.05351 -0.02940 0.02043 0.00250 0.03846 0.01453 24 -0.04890 -0.03054 0.03066 0.05338 -0.03481 -0.01062 25 0.02156 0.02859 -0.00441 0.05539 0.01201 -0.05099 26 0.06295 -0.03405 0.01203 -0.01655 0.08050 0.00989 27 -0.03491 -0.02995 0.00239 0.04264 0.02683 -0.00958 28 0.00127 0.04638 0.03565 0.01467 0.00787 -0.00923 29 0.04888 -0.04350 0.04088 0.00377 0.00271 -0.00549 30 -0.03064 -0.03173 -0.00189 0.04488 0.03052 -0.01210 31 0.00446 0.03994 0.03709 0.01304 0.01181 -0.02216 32 0.05398 -0.05670 0.05343 -0.01024 0.02060 -0.03790 33 -0.02234 -0.04451 -0.02141 0.06559 0.01922 -0.03287 34 -0.00241 0.06000 0.01869 0.02855 -0.00487 0.02446 35 0.04886 -0.04196 0.03992 0.00362 0.00440 -0.00448 36 -0.02022 -0.02561 -0.01362 0.03691 0.07628 -0.00774 37 -0.00728 0.05322 0.06740 -0.00998 0.00974 0.00047 38 0.03438 -0.04077 0.04766 0.01632 -0.04989 0.00179 39 -0.03674 -0.02921 0.00974 0.04188 0.01559 -0.00717 40 -0.00522 0.05686 0.09296 -0.01965 0.01789 -0.03705 41 0.03324 -0.04017 0.04718 0.01716 -0.05325 0.00291 42 -0.04835 -0.02377 0.02255 0.04976 -0.02873 -0.01098 43 -0.01206 0.05417 0.07069 -0.01966 0.00646 0.02729 44 0.02737 -0.03456 0.07171 0.01623 -0.07271 -0.02801 45 -0.02742 -0.03334 -0.00751 0.05202 0.03141 -0.01949 46 -0.00946 0.05254 0.06182 -0.01161 0.00656 0.02066 47 0.02871 -0.04242 0.02801 0.02593 -0.06740 0.03583 48 -0.03685 -0.02711 0.02181 0.02037 0.03203 0.01296 49 0.00618 0.04838 -0.00361 0.06688 -0.00653 -0.01398 50 0.03326 0.02634 -0.01386 0.05832 0.00654 0.08726 51 -0.05045 -0.01365 0.04747 -0.04259 0.05731 0.04993 7 8 9 10 11 12 Frequency 29.10 53.74 68.85 112.73 121.99 147.44 1 -0.04944 0.02723 0.08079 0.00548 -0.13573 -0.09514 2 -0.00952 0.06397 0.00928 -0.01166 -0.00775 0.03515 3 0.02707 -0.08789 0.02298 -0.00186 -0.03704 -0.00668 4 0.00016 -0.00930 -0.01444 -0.02949 -0.03536 -0.03827 5 0.02732 0.00744 0.00197 -0.00172 -0.00553 0.00590 6 0.00162 -0.05446 0.03812 -0.00296 -0.05097 0.00291 7 0.05675 -0.03905 -0.09485 -0.08345 0.01442 -0.06816 8 0.04548 -0.03890 -0.00060 0.01919 0.01477 0.02946 9 0.05396 -0.10928 -0.01926 -0.02395 -0.00017 0.00053 10 -0.02494 -0.01020 -0.00284 -0.00636 -0.01130 0.01758 11 0.01651 0.01006 0.00592 0.00781 0.00476 0.02464 12 -0.01285 -0.00091 -0.00126 -0.03609 -0.00958 0.02184 13 -0.05173 -0.01631 -0.00527 -0.04434 -0.01398 0.01787 14 0.01054 0.04754 -0.02607 -0.02835 0.01830 0.02237 15 -0.03440 0.01905 -0.02253 -0.08121 -0.00329 0.01972 16 -0.01631 -0.00837 0.00545 0.04784 0.00957 0.03302 17 0.04034 -0.03054 0.03625 0.04715 -0.02549 0.01312 18 -0.02832 0.01943 -0.01902 -0.07330 -0.00203 0.02148 19 -0.03019 -0.01052 -0.00117 -0.01209 -0.00840 0.02112 20 -0.01093 0.01158 0.00842 -0.00553 0.01904 0.00275 21 0.00462 0.01020 -0.00036 0.01911 -0.00028 0.01941 22 -0.05345 -0.01051 -0.00355 -0.03845 -0.00337 -0.02447 23 -0.01376 0.01136 0.00780 -0.00930 0.01925 -0.00437 24 0.03006 0.00744 -0.01967 0.05176 -0.04738 0.07601 25 -0.01615 -0.00660 -0.00228 0.01750 -0.00826 0.02652 26 -0.04179 0.01540 0.02677 -0.03719 0.06411 -0.06484 27 -0.00214 0.01376 0.00703 0.02035 0.01921 -0.00621 28 -0.02626 -0.01062 0.01065 -0.00607 0.00972 0.04577 29 0.00259 0.00447 -0.01570 0.00151 -0.02833 0.00821 30 -0.00509 0.01473 0.00573 0.01445 0.01326 -0.00497 31 -0.02012 -0.00493 -0.00385 -0.00701 -0.00902 0.04359 32 0.02824 0.03066 -0.07004 0.00515 -0.08636 0.00159 33 -0.01959 -0.00597 0.02062 -0.00699 0.00290 -0.00084 34 -0.05473 -0.03392 0.06788 -0.01052 0.06118 0.05415 35 0.00221 0.00474 -0.01536 0.00109 -0.02577 0.00899 36 -0.00500 0.04297 -0.00461 0.01549 0.02001 -0.00522 37 0.00443 0.01533 -0.01368 0.02788 0.01796 0.00704 38 -0.00626 -0.03223 0.01409 0.00290 0.00142 -0.00999 39 0.00050 0.01124 0.00616 0.02577 0.02361 -0.02671 40 0.09302 0.06485 0.04420 -0.01117 0.02178 0.00010 41 -0.00817 -0.03516 0.01462 0.00503 0.00443 -0.01198 42 0.01778 -0.00608 0.04330 0.02793 0.06001 -0.05588 43 -0.02382 0.00487 -0.05851 0.07293 0.02739 -0.03643 44 0.06527 -0.01129 0.08274 -0.02972 0.02598 -0.03057 45 -0.00800 0.01114 0.01670 -0.00331 0.00212 0.02733 46 -0.02916 -0.00109 -0.04560 0.05306 0.02127 -0.00974 47 -0.08097 -0.07834 -0.03067 0.03944 0.01078 -0.01228 48 -0.00395 0.02635 -0.04035 0.06270 0.02070 -0.08084 49 0.01179 -0.01720 -0.03484 -0.03869 -0.01613 -0.03203 50 0.05036 -0.00407 -0.00423 -0.02042 -0.02906 -0.05718 51 -0.05137 -0.01924 0.12420 0.03879 -0.12632 -0.01131 13 14 15 16 17 18 Frequency 172.96 204.52 225.18 243.40 275.14 283.01 1 -0.02833 -0.02890 0.03911 0.00100 0.00678 -0.01419 2 0.03094 0.09151 -0.06825 0.01036 -0.05207 0.00847 3 0.00101 -0.01310 0.01362 0.00417 0.00174 -0.01559 4 -0.00146 0.00040 0.00933 0.01033 -0.01584 -0.00006 5 0.01533 0.00345 0.00363 0.00666 -0.01279 0.01068 6 0.00804 0.03312 -0.02245 0.00297 -0.01450 -0.01663 7 -0.05846 0.02737 -0.02994 -0.02171 0.00903 -0.00862 8 0.05091 -0.06731 0.07316 0.03168 -0.02687 0.03328 9 -0.00452 -0.00357 0.00513 0.00368 -0.01007 -0.00724 10 0.04100 -0.00466 0.00060 0.00079 -0.02387 -0.01604 11 0.02114 -0.00341 -0.00225 -0.00672 0.00250 -0.01181 12 -0.00795 0.04259 -0.01981 0.02079 -0.02660 -0.02471 13 0.09230 -0.02417 -0.04286 -0.09463 0.02079 -0.01613 14 0.02855 -0.06724 0.07168 0.04097 -0.00620 -0.00641 15 0.03238 -0.01375 0.00064 -0.00790 -0.00276 -0.02348 16 -0.01717 0.01031 0.01737 0.04585 -0.07891 -0.10320 17 0.02390 0.07285 -0.07143 -0.01719 0.00214 0.02464 18 0.00934 -0.00514 0.01254 0.01294 -0.01115 -0.02030 19 0.03192 0.00147 0.00117 0.00580 -0.01012 0.01171 20 -0.03125 -0.01746 -0.00523 -0.04303 0.00325 -0.01981 21 -0.03586 0.01547 0.00179 0.02956 -0.01343 -0.03168 22 -0.00277 0.01179 0.01214 0.03185 -0.10178 0.10507 23 -0.03595 -0.01656 -0.00497 -0.03636 -0.00716 -0.00833 24 -0.06124 -0.03227 -0.00058 -0.05204 -0.06443 0.00405 25 0.07062 -0.02982 -0.01425 -0.02408 0.06994 -0.05722 26 -0.03513 0.02265 0.00760 0.02930 -0.00006 -0.04884 27 -0.01621 0.01724 -0.00325 0.04216 0.02987 -0.08373 28 -0.01736 0.02485 0.01882 0.01489 0.02104 0.02162 29 -0.04055 -0.02994 -0.02068 -0.01567 0.00952 0.00992 30 -0.00755 0.00105 -0.00114 0.00609 0.01652 0.00440 31 0.00170 0.03813 0.02749 0.03060 0.02554 0.03167 32 0.00750 0.03682 0.03637 0.00942 0.03538 0.02309 33 0.03189 -0.03507 -0.05786 0.06109 -0.00476 0.03994 34 -0.08237 -0.04594 -0.02562 -0.03295 0.00992 0.03920 35 -0.04038 -0.02815 -0.01786 -0.02337 0.00999 0.00930 36 -0.02775 0.02368 0.06496 -0.12431 -0.00453 0.01023 37 -0.01345 0.02288 0.01383 0.01608 0.03056 0.00680 38 -0.01274 -0.01640 -0.02206 0.01463 0.01864 -0.00232 39 0.00962 -0.00144 -0.00316 0.00966 0.02815 0.03001 40 -0.00985 -0.01480 -0.02149 0.02070 0.03255 0.00605 41 -0.00844 -0.00879 -0.01295 0.00676 0.01493 -0.00276 42 0.06333 0.06162 0.07685 -0.04302 -0.01202 0.03586 43 0.00858 0.00032 -0.00675 -0.00282 -0.02301 -0.01112 44 0.02331 -0.00387 0.00005 -0.01699 -0.02200 -0.02178 45 -0.03050 0.01404 0.00673 0.04462 0.10940 0.06317 46 -0.00267 0.01786 0.00996 0.01252 0.02386 0.00630 47 -0.00160 0.03232 0.02482 0.00482 0.03251 -0.00236 48 0.02582 -0.08495 -0.08636 0.00451 -0.01864 0.02991 49 -0.00225 0.00522 0.00336 0.00891 -0.01684 0.00177 50 -0.04286 -0.00769 0.00649 -0.01645 0.02145 0.00313 51 0.02170 0.01456 0.00097 0.01174 -0.01539 -0.02276 19 20 21 22 23 24 Frequency 311.22 318.00 349.34 355.22 368.41 405.02 1 0.00699 0.00453 0.00509 -0.02433 0.00651 0.00429 2 0.01368 -0.01697 0.05432 -0.02126 0.07668 0.04808 3 -0.00893 0.00685 -0.01311 0.03322 -0.01000 0.02810 4 0.01378 -0.00665 0.01258 -0.00418 -0.01205 -0.03072 5 0.00572 -0.00742 0.01353 -0.02627 0.02454 0.01161 6 -0.00618 0.00177 0.00612 0.03043 0.01374 0.04039 7 0.00427 0.00835 -0.00807 -0.00769 -0.00045 0.00367 8 0.02582 -0.02655 0.05105 -0.08367 0.04097 -0.04471 9 0.00067 -0.00125 0.01875 -0.00457 0.03426 0.03281 10 0.02886 0.00412 0.00863 0.00932 -0.02032 -0.01907 11 0.00455 0.01388 -0.02186 0.01288 -0.01919 0.01234 12 0.00272 0.01200 0.00478 0.01829 0.00070 -0.01194 13 0.07041 0.00432 -0.00367 -0.06396 -0.04070 -0.03736 14 -0.01720 0.00632 -0.03781 0.08620 -0.06614 0.01547 15 0.01318 0.00493 -0.00953 0.01982 -0.03637 -0.02151 16 0.07895 0.07344 0.02525 0.03760 -0.00978 0.02735 17 -0.00925 -0.00886 -0.04264 0.04821 -0.08659 -0.05805 18 -0.00583 0.00282 0.01014 -0.00479 0.03203 0.01111 19 -0.01558 -0.00112 -0.00427 0.02085 0.00657 0.00677 20 0.00685 0.01794 -0.03837 -0.01355 0.00237 0.05135 21 -0.00333 -0.02284 -0.00167 -0.01519 -0.00671 -0.04300 22 -0.02252 -0.09886 0.00437 0.03800 -0.02546 0.01545 23 0.00601 0.00597 -0.04130 -0.01361 -0.00202 0.06350 24 0.00465 -0.05442 -0.05945 -0.06047 -0.03192 -0.00857 25 -0.07203 -0.07976 -0.01680 0.04446 0.05873 0.05907 26 0.00406 -0.02285 -0.04591 -0.04833 -0.00852 -0.03608 27 -0.03633 -0.08455 -0.01063 -0.02007 0.01551 -0.06797 28 -0.00759 0.02576 -0.01149 0.00902 0.01813 -0.03061 29 0.00426 0.00247 -0.00936 0.00323 0.01412 0.02434 30 -0.01307 -0.00022 0.01723 -0.01006 -0.01044 -0.01155 31 -0.02549 0.05293 -0.02501 0.00417 0.03103 -0.05648 32 -0.00820 0.04474 -0.03586 0.01515 0.06027 -0.05025 33 -0.10444 0.10109 -0.01067 -0.07796 -0.03625 0.02874 34 -0.00650 0.02371 -0.02511 0.03137 0.06881 -0.04073 35 0.00222 0.00586 -0.00709 0.00668 0.01734 0.03049 36 -0.06040 0.02903 0.11075 0.02961 -0.02199 -0.01710 37 -0.00120 -0.00597 0.00736 -0.01614 -0.01598 0.00740 38 0.00140 -0.00647 0.03458 0.00967 -0.00708 -0.00510 39 0.04000 -0.00310 -0.00099 0.00966 0.00505 0.00220 40 -0.00135 -0.00864 0.03484 -0.02910 -0.04847 0.04874 41 -0.00010 -0.00520 0.03179 0.00944 -0.00562 -0.00352 42 0.03549 0.01727 -0.09539 -0.00959 0.03536 0.04204 43 -0.03993 0.00927 -0.01684 -0.02531 0.00077 0.01065 44 -0.02634 0.00704 0.03772 0.02782 0.00744 -0.05526 45 0.09722 -0.02523 0.02620 0.00853 -0.02373 0.02931 46 -0.00654 -0.00074 0.01765 -0.01637 -0.02565 0.01004 47 -0.00807 -0.00768 0.05236 -0.01492 -0.04536 0.02276 48 0.04746 0.01188 0.01385 0.06292 0.04577 -0.04038 49 0.01488 -0.00710 0.01267 -0.00516 -0.01371 -0.03726 50 -0.00646 0.00591 -0.00545 -0.04607 0.03991 0.04577 51 -0.00872 0.00168 0.00811 0.03845 0.01752 0.06127 25 26 27 28 29 30 Frequency 468.60 507.47 533.22 553.97 571.04 596.78 1 -0.00027 -0.00399 0.00095 -0.04808 -0.01712 0.00829 2 0.01119 0.06808 0.02021 0.00283 0.00177 -0.00509 3 0.01810 0.01199 0.00391 0.10224 0.07862 0.01906 4 -0.01745 -0.00940 -0.00530 0.07744 -0.03204 -0.07074 5 0.01085 -0.02252 -0.00745 0.03804 0.08347 0.05667 6 0.01306 0.04361 0.01250 0.02918 0.00245 -0.01354 7 0.00398 -0.00855 -0.00257 0.00062 0.01652 0.01421 8 -0.02519 -0.04767 -0.01681 -0.01543 -0.01163 -0.00499 9 0.00521 0.06400 0.02121 -0.09483 -0.06478 -0.01222 10 -0.00651 0.00717 0.00293 0.06100 -0.04682 -0.06604 11 0.01769 -0.02688 -0.00519 0.02024 0.03034 0.02143 12 -0.01778 -0.07150 -0.02721 -0.00623 -0.02543 -0.01390 13 -0.00921 0.04446 0.02381 0.00916 0.04096 0.01988 14 0.00423 0.08069 0.02916 0.00454 -0.00356 -0.00812 15 -0.03851 -0.00854 -0.01100 -0.08511 -0.00243 0.03062 16 -0.02170 -0.01147 -0.01247 -0.02282 0.01579 0.01548 17 -0.03143 -0.05175 -0.02164 -0.02811 -0.03357 -0.01458 18 0.00792 -0.09384 -0.03319 0.05635 -0.02185 -0.03459 19 0.02751 -0.01628 -0.00274 0.02373 -0.04683 -0.01947 20 0.03624 -0.03909 -0.00604 -0.02570 0.00948 0.01483 21 -0.02445 -0.01908 0.00721 -0.00749 0.02908 0.01560 22 -0.01484 -0.00634 -0.00267 -0.01839 0.03841 0.02684 23 0.04306 -0.05716 -0.00639 -0.04395 0.02696 0.03170 24 0.06709 0.03067 -0.00832 0.01427 -0.03000 -0.00473 25 0.01705 -0.02518 -0.01816 -0.01518 -0.02283 -0.00481 26 0.04471 0.04644 -0.00528 0.03524 -0.05678 -0.02889 27 -0.04666 0.02107 0.00238 -0.01018 0.04764 0.02162 28 0.04821 -0.02082 0.02660 0.00048 -0.02577 0.02195 29 -0.05068 -0.01100 0.02232 0.00336 -0.00655 -0.04067 30 -0.01816 -0.00185 0.02135 -0.00263 0.02120 0.00462 31 0.08129 -0.00827 0.01180 -0.00365 -0.03295 0.06256 32 -0.03101 0.04187 -0.04497 -0.00349 0.03012 0.00486 33 -0.01002 0.00975 0.00381 -0.00894 0.01489 -0.01770 34 -0.06118 0.04172 -0.03917 0.00243 0.02637 -0.01112 35 -0.07102 -0.01601 0.03011 0.00841 -0.00868 -0.07335 36 -0.00114 0.00633 0.00704 0.01231 -0.01799 0.00913 37 0.01037 -0.01336 0.05562 -0.01639 0.02666 -0.03436 38 -0.01528 -0.00576 0.03983 0.02281 -0.03532 0.04554 39 -0.00302 -0.00472 0.02497 0.00192 0.00610 0.00496 40 -0.03097 0.02796 -0.09158 0.02124 -0.03295 0.04123 41 -0.01935 -0.01063 0.06281 0.03496 -0.05861 0.07813 42 -0.04166 -0.00003 -0.01617 0.00644 -0.01481 -0.00463 43 -0.04825 -0.01520 0.08905 0.01710 -0.01304 0.03118 44 0.06458 -0.01130 0.03357 -0.03434 0.05581 -0.05732 45 0.01979 -0.01040 0.04989 -0.00489 0.00785 -0.01618 46 0.04193 -0.00059 -0.00867 -0.03965 0.06145 -0.09420 47 0.01100 0.02838 -0.10826 0.00135 -0.00105 0.00899 48 0.05420 0.00316 -0.04446 0.00172 -0.01734 0.01361 49 -0.02086 -0.01901 -0.00918 0.08050 -0.03725 -0.07661 50 0.03516 -0.03877 -0.00883 -0.00277 0.19105 0.17368 51 0.02374 0.08147 0.02759 0.04059 0.01249 -0.01184 31 32 33 34 35 36 Frequency 642.63 650.93 708.52 747.06 946.19 1049.59 1 -0.01091 0.00326 0.02653 0.00484 0.00630 0.00872 2 0.00623 0.00388 -0.02889 -0.00360 0.00245 0.00026 3 0.04458 -0.00148 -0.03222 0.00023 0.01072 0.01027 4 -0.00586 -0.00909 -0.13292 -0.03099 -0.04777 -0.06086 5 0.04882 -0.00217 0.05951 0.01798 0.01833 0.01498 6 -0.00225 0.00113 -0.02867 -0.00679 -0.02084 -0.01702 7 0.01183 -0.00157 0.01032 0.00382 0.00605 0.01040 8 0.02503 -0.01079 -0.02845 -0.00310 -0.00277 0.00235 9 -0.05493 0.01304 0.03552 0.00146 -0.00005 -0.00474 10 -0.05632 0.00526 -0.03487 -0.00967 0.04233 0.07429 11 -0.04486 0.01024 0.07910 0.00722 0.00254 0.00151 12 0.00721 -0.01541 0.00009 -0.00155 0.00897 0.05339 13 -0.03402 0.02683 0.02814 -0.00208 -0.01337 -0.01386 14 -0.03444 0.01964 0.00707 -0.00309 -0.00673 -0.00199 15 0.10391 -0.03309 -0.05449 0.00615 0.01497 0.00458 16 0.02359 -0.01898 0.02432 0.00142 -0.02450 -0.02454 17 -0.00500 -0.01378 0.01827 -0.00029 -0.01370 -0.01621 18 -0.06930 -0.01056 0.07844 -0.00208 -0.03678 -0.03929 19 0.00611 0.00269 0.01040 0.02447 0.12698 0.13580 20 -0.03035 0.00415 -0.03020 -0.00535 0.01901 -0.00295 21 -0.04758 0.05151 -0.02212 0.00003 0.10160 0.01182 22 -0.00804 0.00367 0.02230 -0.00202 -0.01669 -0.01626 23 -0.06753 0.00519 -0.09966 -0.03458 -0.01603 0.02080 24 0.02589 -0.03484 0.01396 0.00397 -0.01074 -0.00453 25 0.03730 -0.03963 0.00246 0.00618 -0.00469 -0.03075 26 0.05319 -0.04074 0.03206 0.01733 0.00949 -0.01383 27 -0.03158 0.06528 -0.00834 -0.02796 -0.05048 0.04189 28 0.01612 0.06591 -0.00957 0.01957 0.04402 0.04096 29 0.02740 0.05219 0.00181 0.01403 0.01119 0.01402 30 -0.03963 -0.00518 -0.02358 0.04309 0.14880 -0.13460 31 0.02033 0.07849 -0.01849 0.02081 -0.04618 -0.05259 32 -0.03154 -0.07301 0.00095 -0.01752 0.00754 0.00980 33 0.00920 -0.01237 0.00630 -0.01980 -0.02224 0.01436 34 -0.01615 -0.04809 0.00488 -0.00899 -0.00242 -0.00051 35 0.05958 0.10427 0.01941 0.04307 -0.01405 -0.02195 36 0.01387 -0.00132 0.00898 -0.01439 -0.01999 0.01533 37 0.00822 -0.01553 0.00957 -0.02825 -0.01115 -0.00842 38 0.00259 -0.01004 0.00509 -0.02761 -0.00504 0.01291 39 -0.02887 -0.03185 -0.02111 0.08950 0.04323 -0.08494 40 -0.00671 0.01559 -0.00533 0.00851 0.00309 -0.00173 41 0.00805 -0.02150 0.01800 -0.11654 0.02990 -0.02751 42 0.01855 0.02987 0.00774 -0.03108 -0.00342 0.01029 43 -0.02551 -0.05582 -0.01377 0.08242 -0.03621 0.03215 44 -0.00929 -0.02416 -0.00631 0.04922 -0.01647 0.01376 45 0.00286 -0.04478 0.00501 0.01748 -0.04792 0.04615 46 0.02538 0.00552 0.02420 -0.09815 0.03454 -0.02307 47 -0.01412 0.01697 -0.01486 0.06184 -0.01205 0.00701 48 0.01048 0.03037 0.00174 -0.01243 -0.01104 0.01511 49 -0.00530 -0.01200 -0.14109 -0.03315 -0.05113 -0.05927 50 0.13293 -0.00165 0.16563 0.05749 0.06595 0.02336 51 -0.01079 0.01144 -0.03263 -0.00670 -0.01333 -0.02259 37 38 39 40 41 42 Frequency 1117.68 1123.41 1129.88 1148.76 1158.57 1179.07 1 0.01226 0.02320 0.00403 0.01133 0.00511 0.00433 2 0.02666 0.04886 -0.00319 0.01098 -0.01032 0.01450 3 0.03150 0.09086 0.00596 0.02618 -0.01260 0.01916 4 -0.13194 -0.00610 -0.01686 -0.00082 -0.05997 -0.00422 5 -0.10660 -0.04905 0.06919 -0.02721 -0.01581 -0.03494 6 0.04163 -0.19019 -0.05191 -0.05070 0.05074 -0.02310 7 0.06057 -0.02288 -0.01608 -0.00292 0.02765 0.00192 8 0.05304 -0.01377 -0.02868 0.00254 0.02721 0.00505 9 -0.05770 0.02935 0.02692 0.00293 -0.03031 -0.00161 10 0.02561 -0.02909 0.10628 0.00468 -0.00778 -0.03405 11 -0.10098 -0.06599 0.01772 0.03672 -0.01882 -0.02538 12 -0.07577 0.03927 -0.04788 0.11294 0.17171 -0.04504 13 -0.00414 0.01909 -0.02809 -0.00151 0.02741 0.00322 14 0.01606 0.01601 -0.02275 0.00083 0.03089 0.00283 15 -0.00169 -0.02291 0.03168 -0.01215 -0.04816 0.00092 16 0.01077 0.00458 -0.00422 -0.01125 -0.00881 0.00868 17 0.03321 0.02068 0.00195 -0.01946 -0.01844 0.01449 18 0.04503 0.01473 0.00538 -0.03684 -0.04111 0.02208 19 0.02733 -0.03055 0.03486 0.03046 -0.02999 0.00161 20 0.01811 -0.02836 -0.12742 0.12856 -0.10235 -0.01536 21 -0.04298 0.03949 -0.05152 -0.10130 -0.00407 -0.02111 22 -0.00587 -0.00128 -0.01243 0.00759 -0.00333 -0.00012 23 0.00294 0.00740 0.06898 -0.04588 0.04411 0.02303 24 0.00134 -0.00297 0.00720 0.00534 0.00410 0.00812 25 -0.01475 0.01696 -0.01502 -0.01879 0.01791 -0.00383 26 -0.00826 0.00864 0.00077 -0.02130 0.01291 -0.00088 27 0.02152 -0.02233 0.01879 0.04108 -0.02080 0.00816 28 -0.04543 -0.00890 -0.10876 -0.05691 -0.01830 0.12739 29 0.02917 0.04620 -0.03930 -0.06294 -0.03996 -0.19139 30 0.01628 -0.00809 0.00528 0.00884 0.00325 -0.00715 31 0.02390 0.00762 0.04813 0.02385 0.00221 -0.05602 32 -0.00693 -0.00379 -0.00812 -0.00163 0.00174 0.02354 33 -0.00470 0.00067 -0.00831 -0.00433 0.00083 0.00548 34 0.00164 -0.00100 0.00966 0.00261 0.00347 -0.00535 35 -0.00954 -0.02059 0.03675 0.03077 0.02347 0.07367 36 -0.00192 0.00369 0.00180 -0.00756 0.00204 -0.00151 37 -0.01237 0.00563 -0.03576 -0.03663 0.07887 -0.05275 38 -0.01073 0.03112 0.00640 -0.07881 0.04451 0.04991 39 0.01565 -0.01243 0.05276 0.05155 0.04756 0.01769 40 0.00078 -0.00146 0.00241 0.00488 -0.00495 0.00462 41 0.00602 -0.01789 0.00951 0.04430 -0.01212 -0.00404 42 -0.00151 0.00493 -0.00629 -0.01268 -0.00245 -0.00546 43 0.00020 -0.00089 -0.00150 0.00444 -0.02631 0.00335 44 0.00054 -0.00201 -0.00235 0.00573 -0.01326 -0.00356 45 -0.00156 0.00043 -0.00573 0.00034 -0.02682 -0.00199 46 0.00956 -0.00097 0.02623 0.01639 -0.01377 0.01421 47 -0.00225 -0.00078 -0.00973 -0.00023 0.00129 -0.00927 48 -0.00596 0.00059 -0.01548 -0.00995 0.00046 -0.00120 49 -0.14438 0.00661 -0.01762 0.01835 -0.05602 -0.00491 50 -0.07841 -0.01199 0.05730 -0.10496 -0.05342 -0.00185 51 0.08474 -0.25195 -0.05016 -0.11004 0.03727 -0.03116 43 44 45 46 47 48 Frequency 1210.59 1218.71 1224.32 1252.44 1271.07 1325.59 1 0.01506 0.00885 0.00594 -0.00203 0.00033 0.00065 2 0.01386 0.00671 0.00667 0.00882 -0.01111 0.00009 3 0.03086 0.01244 0.01503 0.00660 -0.00951 0.00049 4 -0.03731 -0.03691 -0.02227 0.02613 -0.04048 -0.00064 5 -0.03662 -0.04570 0.00526 -0.04829 0.07973 0.00326 6 -0.03118 0.01095 -0.02434 0.00159 -0.00108 0.00057 7 0.01912 0.02693 0.00212 0.00170 0.00083 -0.00095 8 0.00452 0.01770 -0.00333 0.00630 -0.01074 -0.00047 9 -0.00633 -0.01983 0.00293 -0.00353 0.00537 0.00038 10 0.07214 0.00327 0.03777 -0.07368 0.14164 0.00519 11 0.14188 0.09197 -0.00887 0.04500 -0.09710 -0.00908 12 -0.04045 0.01626 -0.03562 -0.05417 0.00835 0.00288 13 -0.03027 0.00072 -0.00682 0.00348 -0.01132 -0.00175 14 -0.03692 -0.00944 -0.00460 -0.00652 0.00512 0.00062 15 0.03958 0.00367 0.01048 0.00916 0.00119 0.00025 16 -0.00789 -0.00820 -0.00101 -0.00042 -0.01425 -0.00189 17 -0.01885 -0.01798 0.00570 -0.00090 0.00478 0.00016 18 -0.01349 -0.02180 0.00818 0.00326 -0.00558 -0.00152 19 -0.05980 -0.06242 -0.03036 0.09125 -0.11018 0.02044 20 0.01751 -0.04957 -0.03479 0.03480 0.10835 0.03274 21 -0.04770 0.11000 0.02792 0.12218 0.08188 0.00056 22 0.01167 0.00758 -0.00073 -0.00187 0.00785 -0.00063 23 -0.01931 0.00232 0.01591 -0.01536 -0.03624 -0.00735 24 0.00394 -0.00632 -0.00076 -0.00845 -0.00698 0.00082 25 -0.00285 0.02543 0.00653 -0.00131 0.02031 -0.00202 26 -0.00304 0.01735 0.00610 0.00271 0.00104 -0.00191 27 0.01054 -0.04366 -0.01151 -0.01817 -0.02653 -0.01086 28 0.04428 -0.02222 0.03168 -0.11319 -0.01316 -0.09097 29 0.01700 -0.01447 -0.03713 -0.06502 -0.05122 -0.08655 30 0.01443 -0.01443 -0.00674 -0.10667 -0.05772 0.12315 31 -0.01377 0.02050 -0.02250 0.02278 0.01325 0.02765 32 0.00202 -0.00165 0.00598 -0.00172 0.00221 -0.00065 33 0.00468 -0.00287 0.00934 0.00415 0.00692 -0.01089 34 -0.00497 0.00370 0.00073 0.00857 -0.00025 0.00590 35 -0.01638 0.01624 0.02850 0.02501 0.01212 0.03178 36 0.00202 0.00029 -0.00509 0.00791 0.00311 -0.00961 37 0.08540 -0.14154 0.12773 0.07806 -0.00199 0.05302 38 0.08633 -0.05352 -0.19101 0.03284 0.03944 0.05606 39 0.01871 -0.05522 -0.02766 0.06802 0.02938 -0.18718 40 -0.00732 0.01015 -0.00486 -0.00576 -0.00029 -0.00478 41 -0.03513 0.02005 0.06682 -0.00611 -0.01011 -0.03149 42 0.00399 0.00111 -0.00728 -0.00562 -0.00208 0.01674 43 -0.02495 0.03811 -0.00840 -0.01888 -0.00341 0.01476 44 -0.01482 0.01745 0.01176 -0.00986 -0.00472 0.00485 45 -0.02404 0.03642 0.00111 -0.01291 -0.00295 0.03274 46 -0.01972 0.03341 -0.06212 -0.01238 0.00514 -0.02875 47 -0.00018 -0.00647 0.03321 0.00048 -0.00512 0.00656 48 0.00463 -0.00518 0.02187 -0.00377 -0.00331 0.02167 49 -0.02288 -0.03543 -0.01825 0.02026 -0.04868 0.00486 50 -0.38023 -0.30502 -0.05358 -0.03757 0.04215 -0.00062 51 -0.02832 0.04851 -0.03594 0.02841 0.03502 -0.02162 49 50 51 Frequency 1375.10 1425.11 3091.76 1 0.02089 -0.00979 -0.00054 2 0.00275 0.01293 0.00017 3 0.00043 0.00034 0.00069 4 -0.02718 0.01100 0.07926 5 -0.00459 -0.14254 0.00171 6 0.10627 -0.00061 0.01887 7 -0.01725 -0.00792 -0.00015 8 -0.00165 0.01357 0.00024 9 -0.01028 -0.00460 -0.00085 10 0.00867 0.07162 0.00083 11 0.00188 0.07364 0.00097 12 -0.01896 0.01242 0.00034 13 -0.00081 -0.01147 -0.00026 14 0.00299 -0.00895 -0.00035 15 0.00011 0.00790 0.00025 16 -0.00082 -0.00863 -0.00027 17 -0.00327 -0.00821 -0.00034 18 -0.00088 -0.01077 -0.00042 19 -0.00384 -0.04407 -0.00009 20 -0.00136 -0.00465 0.00041 21 0.01214 0.00618 -0.00003 22 0.00026 0.00669 -0.00007 23 -0.00038 -0.00610 0.00001 24 -0.00097 0.00001 -0.00001 25 0.00084 0.00496 0.00001 26 0.00117 0.00253 -0.00004 27 -0.00293 -0.00545 -0.00001 28 -0.00157 0.00053 -0.00012 29 0.00243 -0.00561 0.00020 30 -0.00545 -0.00273 -0.00003 31 0.00130 0.00288 0.00005 32 -0.00031 0.00034 -0.00003 33 0.00015 0.00142 -0.00000 34 0.00030 0.00013 0.00002 35 -0.00098 0.00306 -0.00004 36 0.00041 0.00050 0.00001 37 -0.00519 0.00167 0.00002 38 0.00273 -0.00098 0.00005 39 0.00388 -0.00585 0.00000 40 0.00027 -0.00009 -0.00000 41 -0.00071 0.00016 -0.00004 42 -0.00016 0.00048 0.00001 43 0.00032 0.00057 0.00001 44 -0.00020 0.00037 -0.00000 45 -0.00018 0.00135 0.00001 46 0.00229 -0.00150 -0.00001 47 -0.00110 0.00054 -0.00001 48 -0.00094 0.00101 0.00002 49 0.20876 -0.02156 -0.92880 50 0.02071 0.75642 -0.03108 51 -0.88297 0.02745 -0.22237 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -58.842 || 0.002 0.067 -0.085 2 -51.878 || 0.057 -0.016 -0.029 3 -45.453 || 0.013 0.009 0.052 4 -31.412 || 0.018 0.037 -0.035 5 -19.064 || -0.003 -0.015 0.026 6 9.585 || -0.003 0.055 0.050 7 29.105 || 0.031 0.016 -0.050 8 53.737 || -0.000 -0.017 0.026 9 68.847 || -0.039 0.012 0.134 10 112.726 || -0.014 -0.007 0.068 11 121.986 || -0.008 0.051 0.119 12 147.441 || -0.144 0.039 -0.046 13 172.961 || 0.083 -0.156 -0.044 14 204.523 || 0.176 -0.197 0.276 15 225.177 || 0.116 -0.123 -0.104 16 243.398 || 0.167 -0.118 0.210 17 275.136 || 0.040 0.096 -0.028 18 283.014 || 0.103 -0.046 -0.101 19 311.219 || 0.061 0.075 0.094 20 318.004 || 0.025 0.071 -0.050 21 349.336 || 0.059 -0.062 0.080 22 355.216 || 0.058 -0.046 0.093 23 368.411 || -0.062 0.054 -0.014 24 405.024 || -0.195 0.266 -0.087 25 468.597 || 0.140 -0.014 -0.139 26 507.465 || -0.142 -0.272 -0.175 27 533.221 || 0.246 0.102 0.158 28 553.973 || 0.493 0.120 0.097 29 571.041 || -0.492 0.359 0.049 30 596.785 || -0.641 0.394 -0.082 31 642.631 || -0.179 0.095 -0.509 32 650.932 || 0.211 0.216 0.005 33 708.523 || -0.730 0.589 -0.521 34 747.056 || -0.062 0.043 0.631 35 946.190 || 0.972 0.181 1.712 36 1049.586 || 0.994 0.210 -1.062 37 1117.678 || -0.865 -1.086 -0.237 38 1123.408 || 0.414 0.320 1.256 39 1129.883 || -0.274 -0.352 -0.689 40 1148.755 || -0.317 -0.064 0.168 41 1158.574 || 0.111 -0.897 2.497 42 1179.072 || 0.421 -1.599 -0.659 43 1210.588 || -1.173 -1.553 0.541 44 1218.706 || -2.131 -0.914 0.376 45 1224.321 || 1.400 -2.373 -0.443 46 1252.436 || 0.113 -0.102 0.486 47 1271.074 || -0.217 0.945 0.668 48 1325.590 || -0.165 0.068 -1.028 49 1375.097 || 0.115 0.017 -0.434 50 1425.113 || 0.405 -0.358 0.163 51 3091.763 || -0.496 -0.199 -0.123 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -58.842 || 0.000511 0.012 0.498 0.131 2 -51.878 || 0.000187 0.004 0.183 0.048 3 -45.453 || 0.000126 0.003 0.123 0.032 4 -31.412 || 0.000126 0.003 0.122 0.032 5 -19.064 || 0.000039 0.001 0.038 0.010 6 9.585 || 0.000241 0.006 0.235 0.062 7 29.105 || 0.000160 0.004 0.156 0.041 8 53.737 || 0.000041 0.001 0.040 0.011 9 68.847 || 0.000857 0.020 0.836 0.220 10 112.726 || 0.000211 0.005 0.206 0.054 11 121.986 || 0.000726 0.017 0.708 0.186 12 147.441 || 0.001055 0.024 1.028 0.270 13 172.961 || 0.001439 0.033 1.402 0.369 14 204.523 || 0.006327 0.146 6.168 1.622 15 225.177 || 0.001708 0.039 1.665 0.438 16 243.398 || 0.003715 0.086 3.622 0.952 17 275.136 || 0.000502 0.012 0.489 0.129 18 283.014 || 0.000997 0.023 0.972 0.255 19 311.219 || 0.000791 0.018 0.771 0.203 20 318.004 || 0.000352 0.008 0.343 0.090 21 349.336 || 0.000595 0.014 0.580 0.153 22 355.216 || 0.000612 0.014 0.597 0.157 23 368.411 || 0.000305 0.007 0.297 0.078 24 405.024 || 0.005046 0.116 4.919 1.293 25 468.597 || 0.001701 0.039 1.658 0.436 26 507.465 || 0.005404 0.125 5.268 1.385 27 533.221 || 0.004164 0.096 4.059 1.067 28 553.973 || 0.011583 0.267 11.292 2.969 29 571.041 || 0.016173 0.373 15.766 4.145 30 596.785 || 0.024835 0.573 24.210 6.366 31 642.631 || 0.013030 0.301 12.702 3.340 32 650.932 || 0.003946 0.091 3.847 1.011 33 708.523 || 0.049899 1.151 48.644 12.790 34 747.056 || 0.017484 0.403 17.044 4.481 35 946.190 || 0.169406 3.908 165.145 43.422 36 1049.586 || 0.093540 2.158 91.187 23.976 37 1117.678 || 0.085988 1.984 83.825 22.040 38 1123.408 || 0.080263 1.852 78.244 20.573 39 1129.883 || 0.029210 0.674 28.476 7.487 40 1148.755 || 0.005756 0.133 5.612 1.475 41 1158.574 || 0.305679 7.052 297.991 78.352 42 1179.072 || 0.137353 3.169 133.899 35.206 43 1210.588 || 0.176842 4.080 172.394 45.328 44 1218.706 || 0.239158 5.518 233.143 61.301 45 1224.321 || 0.337517 7.787 329.028 86.513 46 1252.436 || 0.011253 0.260 10.970 2.884 47 1271.074 || 0.060084 1.386 58.573 15.401 48 1325.590 || 0.047160 1.088 45.974 12.088 49 1375.097 || 0.008742 0.202 8.522 2.241 50 1425.113 || 0.013834 0.319 13.486 3.546 51 3091.763 || 0.013020 0.300 12.693 3.337 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:2.8725D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 3.42109D+00 2 1.14135D+00 7.12130D+00 3 1.60701D+00 6.83732D+00 1.64582D+01 4 -5.58108D+00 -1.37521D+00 -2.75440D+00 5.32108D+01 5 -1.03694D+00 -8.74988D+00 -6.43942D+00 2.67797D+00 4.29251D+01 6 -2.09002D+00 -5.86139D+00 -1.36407D+01 3.33150D+00 8.33595D-01 4.03416D+01 7 5.89129D-01 3.05976D-01 9.10591D-01 -9.08532D+00 -4.24171D+00 4.04841D+00 7.08650D+00 8 4.43720D-01 1.09636D+00 -6.06372D-02 -4.24587D+00 -9.75431D+00 4.76312D+00 4.49113D+00 8.12755D+00 9 1.22530D+00 5.99099D-01 -3.53613D+00 4.65442D+00 5.42566D+00 -9.42737D+00 -5.85467D+00 -6.05034D+00 1.16188D+01 10 5.18324D-01 -5.76342D-01 1.09563D-01 -9.86467D+00 2.90908D+00 -1.14930D+00 5.18518D-01 -1.69058D+00 6.37539D-01 4.21422D+01 11 2.18385D-01 -6.81340D-01 -5.22315D-01 4.71063D+00 -1.29867D+01 5.78340D-01 -2.48038D-02 -8.48107D-01 6.45724D-01 3.40790D-01 12 6.50907D-01 -2.53476D+00 -1.40410D+00 -1.04487D+00 4.30111D-01 -3.15291D+00 1.76367D-01 2.11669D+00 -1.09235D+00 -3.41411D-01 13 3.61892D-02 8.86981D-03 -1.10443D-01 1.85607D-01 1.61164D-01 3.08510D-01 1.11957D-01 8.92345D-02 -6.52790D-02 -8.57188D+00 14 2.77147D-03 -7.35988D-02 -6.50187D-02 -1.87289D+00 -9.11401D-01 2.29015D+00 1.39454D-01 -6.43885D-01 2.08885D-01 -3.46477D+00 15 -4.29680D-02 6.93112D-02 3.42968D-01 9.47247D-01 5.21661D-01 -1.27140D+00 -1.01708D-01 2.63251D-01 1.96124D-02 4.61006D+00 16 7.04599D-02 1.51776D-01 1.15453D-01 3.19867D-01 3.55626D-01 1.22842D-01 2.71211D-02 3.79762D-02 4.19535D-04 -6.09804D+00 17 2.23611D-01 -6.40894D-01 -1.78657D-01 -1.10551D+00 -9.72593D-01 -2.86618D+00 1.60819D-03 -6.41504D-02 8.68392D-02 -1.84903D+00 18 1.26483D-01 -2.34822D-01 8.16457D-02 -5.37103D-01 -6.10293D-01 -1.61458D+00 -5.88885D-02 -1.35539D-01 3.10392D-01 -3.42420D+00 19 -8.13292D-02 -1.46289D-01 -1.09390D-01 3.79370D-01 1.63452D+00 -2.70594D-02 -2.33816D-01 -1.90812D-01 1.60982D-01 -1.19056D+01 20 -2.09661D-01 5.03674D-02 -2.94399D-02 2.58220D+00 3.50725D-01 1.27442D-01 -3.72901D-01 3.95264D-02 1.06918D-01 3.36488D+00 21 -5.18883D-02 4.13092D-02 -1.46247D-01 -4.57973D-01 -3.12303D-01 9.32779D-01 2.71075D-01 2.69462D-02 -2.41403D-01 -4.63304D-01 22 5.60949D-02 4.75388D-02 6.75892D-02 -5.36406D-01 -5.40793D-01 -1.03080D-01 8.34616D-02 2.36352D-02 -3.09331D-02 -7.06930D-01 23 -1.42420D-02 -2.12162D-02 -3.83063D-02 3.01700D-01 4.55971D-01 1.27146D-01 1.29069D-02 9.22701D-03 -1.58848D-02 5.56963D-01 24 1.75347D-02 1.77976D-02 4.77673D-02 -3.38482D-02 -1.25249D-02 -1.13888D-01 -1.07614D-02 9.66453D-03 2.24168D-02 -2.41020D-01 25 1.03913D-02 3.34161D-02 2.21732D-02 -4.84058D-02 -2.56013D-01 -2.03143D-02 -6.55414D-02 2.21802D-01 -7.33189D-02 -9.60718D-01 26 2.63354D-02 -5.04126D-03 -3.98725D-02 -2.78568D-01 -2.17252D-01 1.70706D-01 2.68095D-01 -4.98525D-02 -8.67473D-02 -4.43176D-01 27 6.62509D-03 5.41166D-04 7.66694D-02 2.21859D-01 2.70273D-01 -3.20272D-01 -1.70088D-01 -9.20521D-02 1.92992D-01 5.12972D-01 28 8.08842D-02 8.26080D-03 1.25174D-01 -1.11115D-01 1.33372D-01 -2.72273D-01 1.93028D-03 -5.82337D-02 6.64925D-02 -8.07935D-01 29 -2.80065D-01 -1.98823D-01 -2.82546D-01 4.32358D-01 6.84497D-01 4.58356D-01 -1.30729D-01 -1.41831D-01 -3.26175D-02 -5.30640D-01 30 -1.36688D-02 -8.52213D-02 -1.18210D-01 1.15384D-02 3.52284D-01 1.36198D-01 8.82645D-03 -2.10741D-02 -2.72224D-02 -9.10854D-01 31 -2.04068D-02 9.02038D-03 -5.38081D-02 2.27505D-02 -1.49169D-01 1.19463D-01 1.89757D-02 2.34981D-02 -3.35192D-02 5.10003D-01 32 3.96789D-02 2.33909D-02 3.68555D-02 -6.22363D-02 -7.65536D-02 -6.35394D-02 1.15675D-02 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-1.13325D+00 3.89046D+00 43 -1.66780D+00 -6.93093D-01 1.19819D+01 44 -2.51303D+00 -2.01273D+00 3.85854D+00 6.07203D+00 45 -1.26342D+00 3.90795D-01 7.37575D+00 3.84450D+00 1.08194D+01 46 1.95161D+00 1.76755D-01 -3.99187D+00 2.52112D-01 -8.56341D-01 1.78410D+01 47 -2.65944D+00 -7.73798D-01 -1.38473D-01 8.23051D-01 2.00067D-01 -5.80850D+00 6.64464D+00 48 -3.09181D-01 7.38205D-01 -1.71443D+00 2.94476D-01 7.94382D-01 -3.44334D+00 1.75260D+00 4.81699D+00 49 1.49469D-02 -2.12499D-03 -1.01833D-02 1.01192D-02 -1.25197D-02 2.81820D-02 -8.78477D-03 -1.67232D-02 3.19945D+02 50 4.06487D-02 3.17456D-02 -4.77451D-03 1.73068D-02 4.80932D-02 -6.91550D-02 3.17325D-02 3.12901D-02 1.01073D+01 6.14473D+01 51 2.23907D-02 -9.13995D-03 -2.85321D-02 1.07728D-02 1.10481D-02 -6.84145D-02 4.37160D-02 -1.87115D-02 6.12478D+01 2.75405D+00 51 ----- ----- ----- ----- ----- 51 7.90362D+01 center of mass -------------- x = 0.03724751 y = -0.00435529 z = 0.03334115 moments of inertia (a.u.) ------------------ 3448.668175235199 320.889873814836 -781.063274569645 320.889873814836 3949.524726812289 224.421196712605 -781.063274569645 224.421196712605 2949.069227105484 Rotational Constants -------------------- A= 0.026227 cm-1 ( 0.037733 K) B= 0.015428 cm-1 ( 0.022197 K) C= 0.014507 cm-1 ( 0.020871 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 46.105 kcal/mol ( 0.073474 au) Thermal correction to Energy = 55.268 kcal/mol ( 0.088076 au) Thermal correction to Enthalpy = 55.860 kcal/mol ( 0.089019 au) Total Entropy = 122.516 cal/mol-K - Translational = 42.659 cal/mol-K (mol. weight = 269.9902) - Rotational = 31.972 cal/mol-K (symmetry # = 1) - Vibrational = 47.885 cal/mol-K Cv (constant volume heat capacity) = 51.706 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 45.747 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00 1 -0.05886 0.01774 -0.04460 -0.02741 -0.02525 -0.03014 2 -0.05000 0.06185 -0.01912 0.01230 0.01748 0.00739 3 0.06743 0.03331 -0.04758 0.01152 -0.03216 -0.00693 4 -0.06106 -0.00548 -0.02788 -0.01388 -0.03997 -0.00308 5 -0.03773 0.05232 -0.04625 0.03407 0.01324 0.01290 6 0.06123 0.04110 -0.03528 -0.00155 -0.02818 -0.01305 7 -0.08550 -0.00851 -0.03926 -0.02208 -0.03906 0.02010 8 -0.01349 0.03485 -0.05214 0.06351 0.00180 0.01627 9 0.06238 0.02599 -0.04753 0.01471 -0.03607 0.00549 10 -0.03310 -0.02305 0.00141 0.00857 -0.05458 -0.00671 11 -0.02830 0.04595 -0.03350 0.04125 0.00782 0.01184 12 0.03667 0.04784 -0.00413 -0.02892 -0.02501 -0.00660 13 -0.00929 -0.01832 0.01112 0.01546 -0.05432 -0.03123 14 -0.05302 0.06381 -0.02607 0.01081 0.01940 0.00818 15 0.03624 0.06207 0.00671 -0.04369 -0.01757 -0.02447 16 -0.03555 -0.04558 0.01745 0.02157 -0.06882 0.01980 17 -0.02041 0.03943 -0.06456 0.05910 0.00598 0.01753 18 0.03338 0.05811 0.00688 -0.04207 -0.01969 -0.01767 19 -0.02662 -0.02440 0.00609 0.01209 -0.05621 -0.01051 20 -0.00127 0.02765 0.00096 0.06244 -0.00756 0.00913 21 0.01546 0.03066 0.00601 -0.02927 -0.03432 0.02827 22 -0.00134 -0.04154 0.03355 0.03318 -0.07023 -0.01242 23 0.00178 0.02558 0.00447 0.06494 -0.00927 0.00889 24 -0.00332 0.04134 0.03387 -0.05580 -0.02900 0.02616 25 -0.04896 -0.03200 -0.00058 0.00759 -0.05849 0.01593 26 0.02386 0.00943 -0.00908 0.09409 -0.01917 0.01325 27 0.01465 0.01819 -0.00222 -0.01733 -0.04085 0.04465 28 -0.02313 -0.00141 -0.00973 -0.00076 -0.04179 -0.03838 29 -0.00169 0.02913 0.04209 0.05029 -0.01000 0.00261 30 0.01339 0.01503 -0.00317 -0.01519 -0.04252 0.04945 31 -0.01745 -0.00877 -0.00084 0.00616 -0.04720 -0.03498 32 0.02444 0.01114 0.06482 0.07378 -0.02419 0.00166 33 -0.00673 0.00263 0.00928 -0.01946 -0.04931 0.07757 34 -0.04911 0.01514 -0.03711 -0.02177 -0.02807 -0.03525 35 -0.00162 0.02903 0.04023 0.05090 -0.00991 0.00291 36 0.03068 0.00262 -0.03069 0.01184 -0.04876 0.05467 37 0.00190 0.01138 -0.00556 0.00161 -0.03647 -0.07266 38 -0.02765 0.04826 0.06275 0.01468 0.00133 -0.00326 39 0.01291 0.02452 0.00426 -0.02519 -0.03756 0.03765 40 0.02810 -0.00438 0.02134 0.02222 -0.04971 -0.07682 41 -0.02990 0.04990 0.06375 0.01181 0.00236 -0.00364 42 -0.00316 0.03788 0.03117 -0.05216 -0.03081 0.03048 43 0.00333 0.02830 -0.01784 -0.00831 -0.02573 -0.09224 44 -0.02132 0.04479 0.09895 0.01165 -0.00407 -0.00833 45 0.00800 0.00850 -0.00218 -0.01308 -0.04602 0.06107 46 -0.00386 0.02211 -0.01709 -0.00743 -0.02888 -0.07965 47 -0.05409 0.06662 0.04508 -0.01061 0.01535 -0.00314 48 0.03328 0.03480 -0.01001 -0.01856 -0.03189 0.01209 49 -0.06305 -0.00940 -0.02597 -0.01227 -0.04226 0.00280 50 -0.05448 0.06350 -0.07314 0.02251 0.02313 0.01545 51 0.07302 0.05512 -0.03766 -0.00588 -0.02066 -0.03814 7 8 9 10 11 12 P.Frequency 25.02 52.76 68.42 112.46 120.99 147.19 1 -0.03243 0.02970 0.08422 0.00691 -0.13381 -0.08975 2 -0.00795 0.06913 0.00815 -0.01293 -0.00676 0.03561 3 0.01451 -0.07805 0.02122 -0.00261 -0.03556 -0.00484 4 0.01818 -0.00553 -0.01433 -0.02781 -0.03409 -0.03571 5 0.02308 0.01522 -0.00054 -0.00295 -0.00400 0.00657 6 -0.00805 -0.04611 0.03725 -0.00383 -0.04955 0.00496 7 0.07836 -0.03320 -0.09808 -0.08199 0.01424 -0.06719 8 0.03470 -0.02965 -0.00400 0.01816 0.01743 0.02996 9 0.04199 -0.09844 -0.02288 -0.02479 0.00097 0.00132 10 -0.01093 -0.00823 -0.00196 -0.00398 -0.00962 0.01945 11 0.01089 0.01705 0.00357 0.00672 0.00638 0.02492 12 -0.01401 0.00567 -0.00212 -0.03714 -0.00959 0.02277 13 -0.04200 -0.01428 -0.00315 -0.04177 -0.01329 0.02039 14 0.01153 0.05422 -0.02765 -0.02971 0.01846 0.02273 15 -0.03423 0.02545 -0.02193 -0.08223 -0.00490 0.02122 16 -0.00129 -0.00853 0.00516 0.05078 0.01168 0.03316 17 0.03052 -0.02152 0.03280 0.04571 -0.02160 0.01400 18 -0.02768 0.02552 -0.01882 -0.07427 -0.00351 0.02266 19 -0.01676 -0.00888 -0.00008 -0.00971 -0.00675 0.02277 20 -0.02126 0.01573 0.00592 -0.00598 0.01861 0.00167 21 0.00724 0.01436 -0.00206 0.01901 -0.00084 0.01923 22 -0.04458 -0.01092 -0.00268 -0.03531 -0.00409 -0.02362 23 -0.02452 0.01526 0.00524 -0.00966 0.01850 -0.00555 24 0.04057 0.00640 -0.02166 0.05316 -0.04740 0.07668 25 -0.00026 -0.00520 -0.00194 0.02051 -0.00667 0.02805 26 -0.06018 0.02278 0.02447 -0.03850 0.06218 -0.06717 27 -0.00196 0.01926 0.00502 0.02026 0.01794 -0.00700 28 -0.01064 -0.00700 0.01308 -0.00566 0.01389 0.04762 29 -0.00308 0.00256 -0.01892 0.00279 -0.02999 0.00769 30 -0.00573 0.02037 0.00365 0.01474 0.01168 -0.00563 31 -0.00540 -0.00209 -0.00145 -0.00558 -0.00548 0.04569 32 0.01931 0.02770 -0.07253 0.00926 -0.08920 0.00194 33 -0.01846 -0.00308 0.01629 -0.00561 -0.00005 -0.00154 34 -0.03684 -0.02876 0.06973 -0.01286 0.06658 0.05518 35 -0.00357 0.00317 -0.01853 0.00229 -0.02728 0.00843 36 -0.01269 0.05397 -0.00535 0.01577 0.01890 -0.00622 37 0.01947 0.01929 -0.00874 0.02765 0.02197 0.00893 38 -0.00307 -0.03890 0.00968 0.00308 -0.00037 -0.01044 39 0.00230 0.01563 0.00450 0.02564 0.02185 -0.02723 40 0.11016 0.06303 0.05012 -0.01110 0.02260 0.00131 41 -0.00444 -0.04201 0.01015 0.00512 0.00270 -0.01243 42 0.02817 -0.00734 0.04117 0.02690 0.05731 -0.05652 43 -0.01113 0.01194 -0.05218 0.07215 0.03206 -0.03403 44 0.07572 -0.02569 0.07837 -0.02991 0.02141 -0.03158 45 -0.00778 0.01636 0.01366 -0.00266 0.00103 0.02659 46 -0.01577 0.00553 -0.04028 0.05256 0.02620 -0.00742 47 -0.07777 -0.08103 -0.03588 0.03903 0.01158 -0.01216 48 -0.00755 0.03436 -0.03948 0.06242 0.01858 -0.08087 49 0.03017 -0.01304 -0.03558 -0.03710 -0.01505 -0.03005 50 0.04744 0.00499 -0.00761 -0.02193 -0.02838 -0.05619 51 -0.06312 -0.01297 0.12692 0.03827 -0.12435 -0.00721 13 14 15 16 17 18 P.Frequency 172.84 204.90 225.29 243.62 275.14 283.05 1 -0.02739 -0.02676 0.04054 0.00208 0.00694 -0.01351 2 0.03066 0.09080 -0.06797 0.01075 -0.05209 0.00850 3 0.00030 -0.01151 0.01361 0.00461 0.00159 -0.01599 4 0.00044 0.00057 0.01036 0.01045 -0.01595 0.00037 5 0.01600 0.00226 0.00385 0.00608 -0.01275 0.01075 6 0.00668 0.03516 -0.02236 0.00402 -0.01464 -0.01697 7 -0.05437 0.02665 -0.02842 -0.02174 0.00852 -0.00822 8 0.05156 -0.06939 0.07297 0.02994 -0.02667 0.03339 9 -0.00442 -0.00278 0.00522 0.00376 -0.01038 -0.00762 10 0.04156 -0.00458 0.00092 0.00051 -0.02373 -0.01569 11 0.02140 -0.00471 -0.00224 -0.00751 0.00258 -0.01177 12 -0.00922 0.04414 -0.01989 0.02217 -0.02684 -0.02500 13 0.09194 -0.02259 -0.04270 -0.09481 0.02160 -0.01564 14 0.02944 -0.06902 0.07180 0.04017 -0.00629 -0.00613 15 0.03096 -0.01147 0.00050 -0.00642 -0.00270 -0.02357 16 -0.01663 0.00892 0.01721 0.04501 -0.07919 -0.10305 17 0.02423 0.07188 -0.07089 -0.01784 0.00217 0.02456 18 0.00803 -0.00325 0.01233 0.01443 -0.01125 -0.02048 19 0.03209 0.00161 0.00135 0.00565 -0.00986 0.01205 20 -0.03186 -0.01926 -0.00603 -0.04434 0.00362 -0.01987 21 -0.03634 0.01601 0.00138 0.03041 -0.01395 -0.03225 22 -0.00326 0.01103 0.01162 0.03121 -0.10112 0.10545 23 -0.03666 -0.01855 -0.00588 -0.03779 -0.00672 -0.00839 24 -0.06235 -0.03084 -0.00137 -0.05089 -0.06464 0.00370 25 0.07185 -0.02977 -0.01386 -0.02458 0.06990 -0.05702 26 -0.03547 0.01954 0.00667 0.02737 0.00018 -0.04922 27 -0.01599 0.01723 -0.00361 0.04259 0.02910 -0.08454 28 -0.01787 0.02568 0.01932 0.01553 0.02145 0.02206 29 -0.04213 -0.03178 -0.02197 -0.01679 0.01013 0.00985 30 -0.00714 0.00123 -0.00155 0.00640 0.01590 0.00368 31 0.00101 0.03876 0.02785 0.03125 0.02594 0.03205 32 0.00492 0.03444 0.03477 0.00843 0.03612 0.02287 33 0.03294 -0.03540 -0.05857 0.06113 -0.00565 0.03902 34 -0.08185 -0.04449 -0.02483 -0.03247 0.01033 0.03982 35 -0.04195 -0.03001 -0.01915 -0.02453 0.01063 0.00925 36 -0.02691 0.02393 0.06478 -0.12458 -0.00512 0.00958 37 -0.01466 0.02417 0.01434 0.01691 0.03128 0.00742 38 -0.01447 -0.01787 -0.02324 0.01432 0.01920 -0.00231 39 0.00983 -0.00093 -0.00354 0.01029 0.02767 0.02939 40 -0.01143 -0.01381 -0.02156 0.02091 0.03352 0.00657 41 -0.01020 -0.01019 -0.01410 0.00658 0.01550 -0.00272 42 0.06313 0.06286 0.07668 -0.04114 -0.01257 0.03549 43 0.00757 0.00228 -0.00599 -0.00186 -0.02216 -0.01016 44 0.02106 -0.00531 -0.00145 -0.01718 -0.02128 -0.02164 45 -0.03018 0.01388 0.00624 0.04510 0.10869 0.06212 46 -0.00368 0.01952 0.01068 0.01357 0.02460 0.00704 47 -0.00313 0.03132 0.02420 0.00545 0.03291 -0.00222 48 0.02632 -0.08396 -0.08685 0.00443 -0.01878 0.02950 49 -0.00019 0.00510 0.00430 0.00890 -0.01697 0.00211 50 -0.04133 -0.00825 0.00701 -0.01658 0.02149 0.00324 51 0.01926 0.01748 0.00106 0.01305 -0.01538 -0.02294 19 20 21 22 23 24 P.Frequency 311.26 318.03 349.39 355.28 368.40 405.15 1 0.00720 0.00450 0.00536 -0.02456 0.00648 0.00339 2 0.01394 -0.01691 0.05470 -0.02102 0.07670 0.04790 3 -0.00884 0.00698 -0.01322 0.03333 -0.01030 0.02830 4 0.01404 -0.00663 0.01262 -0.00439 -0.01214 -0.03117 5 0.00590 -0.00724 0.01350 -0.02628 0.02460 0.01173 6 -0.00604 0.00182 0.00623 0.03057 0.01339 0.04021 7 0.00475 0.00822 -0.00786 -0.00793 -0.00052 0.00312 8 0.02594 -0.02612 0.05072 -0.08388 0.04106 -0.04467 9 0.00090 -0.00112 0.01875 -0.00456 0.03399 0.03268 10 0.02905 0.00426 0.00848 0.00920 -0.02043 -0.01911 11 0.00479 0.01416 -0.02207 0.01271 -0.01921 0.01259 12 0.00296 0.01192 0.00502 0.01837 0.00027 -0.01268 13 0.07038 0.00458 -0.00399 -0.06421 -0.04039 -0.03686 14 -0.01678 0.00648 -0.03786 0.08575 -0.06619 0.01558 15 0.01339 0.00483 -0.00927 0.01973 -0.03661 -0.02212 16 0.07934 0.07348 0.02506 0.03754 -0.01005 0.02755 17 -0.00898 -0.00836 -0.04323 0.04774 -0.08685 -0.05794 18 -0.00565 0.00266 0.01059 -0.00456 0.03176 0.01038 19 -0.01542 -0.00098 -0.00438 0.02085 0.00648 0.00684 20 0.00707 0.01833 -0.03870 -0.01361 0.00245 0.05204 21 -0.00299 -0.02291 -0.00144 -0.01511 -0.00706 -0.04343 22 -0.02246 -0.09862 0.00415 0.03799 -0.02566 0.01580 23 0.00621 0.00638 -0.04166 -0.01371 -0.00192 0.06432 24 0.00508 -0.05469 -0.05893 -0.06054 -0.03209 -0.00904 25 -0.07176 -0.07964 -0.01678 0.04451 0.05845 0.05901 26 0.00415 -0.02224 -0.04657 -0.04833 -0.00834 -0.03482 27 -0.03600 -0.08454 -0.01046 -0.01989 0.01507 -0.06829 28 -0.00754 0.02587 -0.01154 0.00911 0.01817 -0.03065 29 0.00449 0.00290 -0.00964 0.00326 0.01416 0.02497 30 -0.01264 -0.00022 0.01734 -0.01006 -0.01083 -0.01180 31 -0.02540 0.05308 -0.02515 0.00437 0.03108 -0.05633 32 -0.00797 0.04534 -0.03643 0.01544 0.06033 -0.04904 33 -0.10372 0.10104 -0.01054 -0.07808 -0.03652 0.02858 34 -0.00637 0.02376 -0.02505 0.03140 0.06886 -0.04097 35 0.00245 0.00631 -0.00740 0.00669 0.01738 0.03115 36 -0.06001 0.02939 0.11039 0.02952 -0.02259 -0.01717 37 -0.00134 -0.00582 0.00737 -0.01611 -0.01579 0.00734 38 0.00163 -0.00618 0.03457 0.00979 -0.00713 -0.00491 39 0.04043 -0.00322 -0.00076 0.00964 0.00465 0.00184 40 -0.00154 -0.00828 0.03471 -0.02899 -0.04823 0.04911 41 0.00016 -0.00493 0.03182 0.00956 -0.00567 -0.00336 42 0.03604 0.01683 -0.09478 -0.00963 0.03514 0.04146 43 -0.04014 0.00937 -0.01679 -0.02529 0.00112 0.01050 44 -0.02607 0.00739 0.03765 0.02803 0.00735 -0.05500 45 0.09772 -0.02532 0.02645 0.00851 -0.02428 0.02900 46 -0.00669 -0.00062 0.01775 -0.01634 -0.02545 0.00982 47 -0.00780 -0.00753 0.05265 -0.01490 -0.04537 0.02252 48 0.04784 0.01183 0.01390 0.06300 0.04524 -0.04070 49 0.01513 -0.00705 0.01267 -0.00537 -0.01382 -0.03767 50 -0.00640 0.00584 -0.00530 -0.04595 0.04010 0.04608 51 -0.00868 0.00168 0.00830 0.03871 0.01733 0.06134 25 26 27 28 29 30 P.Frequency 468.71 507.32 533.26 554.07 570.85 596.63 1 0.00015 -0.00485 0.00071 -0.04793 -0.01749 0.00841 2 0.01133 0.06759 0.01987 0.00260 0.00108 -0.00548 3 0.01788 0.01227 0.00440 0.10103 0.07927 0.01874 4 -0.01731 -0.00934 -0.00546 0.07838 -0.03174 -0.07022 5 0.01085 -0.02207 -0.00679 0.03725 0.08437 0.05661 6 0.01293 0.04301 0.01224 0.02870 0.00199 -0.01393 7 0.00450 -0.00825 -0.00244 0.00096 0.01690 0.01454 8 -0.02507 -0.04791 -0.01687 -0.01473 -0.01142 -0.00484 9 0.00555 0.06279 0.02025 -0.09475 -0.06629 -0.01271 10 -0.00631 0.00726 0.00273 0.06185 -0.04688 -0.06572 11 0.01767 -0.02685 -0.00489 0.02021 0.03062 0.02130 12 -0.01836 -0.07221 -0.02719 -0.00572 -0.02530 -0.01370 13 -0.00871 0.04498 0.02411 0.00853 0.04100 0.01968 14 0.00454 0.08048 0.02881 0.00443 -0.00416 -0.00836 15 -0.03887 -0.00922 -0.01104 -0.08552 -0.00294 0.03034 16 -0.02160 -0.01128 -0.01221 -0.02299 0.01593 0.01544 17 -0.03141 -0.05215 -0.02178 -0.02734 -0.03360 -0.01442 18 0.00724 -0.09439 -0.03292 0.05720 -0.02105 -0.03394 19 0.02766 -0.01639 -0.00282 0.02433 -0.04650 -0.01894 20 0.03605 -0.03951 -0.00592 -0.02548 0.00915 0.01431 21 -0.02473 -0.01904 0.00747 -0.00755 0.02906 0.01530 22 -0.01468 -0.00588 -0.00223 -0.01891 0.03843 0.02651 23 0.04286 -0.05770 -0.00615 -0.04380 0.02663 0.03099 24 0.06668 0.03004 -0.00865 0.01448 -0.03003 -0.00460 25 0.01712 -0.02552 -0.01825 -0.01487 -0.02274 -0.00457 26 0.04486 0.04628 -0.00576 0.03553 -0.05677 -0.02863 27 -0.04683 0.02139 0.00254 -0.01071 0.04744 0.02107 28 0.04847 -0.02091 0.02668 0.00070 -0.02556 0.02227 29 -0.05098 -0.01096 0.02236 0.00346 -0.00699 -0.04081 30 -0.01835 -0.00178 0.02143 -0.00273 0.02096 0.00422 31 0.08167 -0.00834 0.01190 -0.00344 -0.03259 0.06276 32 -0.03112 0.04199 -0.04475 -0.00391 0.02984 0.00425 33 -0.01029 0.00962 0.00367 -0.00902 0.01464 -0.01794 34 -0.06072 0.04174 -0.03907 0.00219 0.02634 -0.01113 35 -0.07139 -0.01596 0.03013 0.00848 -0.00918 -0.07325 36 -0.00122 0.00626 0.00681 0.01235 -0.01786 0.00915 37 0.01062 -0.01339 0.05580 -0.01659 0.02608 -0.03462 38 -0.01567 -0.00564 0.03998 0.02286 -0.03528 0.04557 39 -0.00327 -0.00485 0.02496 0.00186 0.00591 0.00474 40 -0.03078 0.02772 -0.09142 0.02123 -0.03236 0.04156 41 -0.01979 -0.01046 0.06301 0.03508 -0.05841 0.07828 42 -0.04208 -0.00039 -0.01628 0.00660 -0.01475 -0.00450 43 -0.04792 -0.01490 0.08935 0.01679 -0.01332 0.03112 44 0.06407 -0.01153 0.03385 -0.03444 0.05482 -0.05810 45 0.01950 -0.01054 0.04984 -0.00486 0.00736 -0.01659 46 0.04220 -0.00107 -0.00853 -0.03979 0.06057 -0.09465 47 0.01058 0.02769 -0.10823 0.00156 -0.00077 0.00911 48 0.05386 0.00246 -0.04465 0.00186 -0.01705 0.01376 49 -0.02090 -0.01916 -0.00940 0.08141 -0.03701 -0.07622 50 0.03500 -0.03735 -0.00709 -0.00557 0.19296 0.17335 51 0.02392 0.08194 0.02747 0.04030 0.01208 -0.01209 31 32 33 34 35 36 P.Frequency 642.70 650.91 708.29 747.03 946.17 1049.61 1 -0.01073 0.00323 0.02657 0.00484 0.00619 0.00879 2 0.00616 0.00389 -0.02900 -0.00353 0.00235 0.00033 3 0.04449 -0.00145 -0.03250 0.00029 0.01057 0.01038 4 -0.00562 -0.00901 -0.13258 -0.03048 -0.04770 -0.06114 5 0.04881 -0.00201 0.05927 0.01772 0.01833 0.01495 6 -0.00229 0.00100 -0.02882 -0.00671 -0.02087 -0.01699 7 0.01180 -0.00141 0.01035 0.00376 0.00601 0.01057 8 0.02507 -0.01065 -0.02846 -0.00306 -0.00276 0.00249 9 -0.05519 0.01266 0.03556 0.00141 -0.00003 -0.00484 10 -0.05603 0.00504 -0.03455 -0.00942 0.04220 0.07424 11 -0.04486 0.00995 0.07904 0.00701 0.00252 0.00156 12 0.00732 -0.01538 0.00012 -0.00151 0.00883 0.05364 13 -0.03392 0.02660 0.02829 -0.00207 -0.01337 -0.01377 14 -0.03445 0.01946 0.00714 -0.00306 -0.00675 -0.00190 15 0.10372 -0.03256 -0.05482 0.00620 0.01488 0.00448 16 0.02363 -0.01889 0.02437 0.00138 -0.02445 -0.02452 17 -0.00492 -0.01380 0.01832 -0.00029 -0.01363 -0.01621 18 -0.06881 -0.01089 0.07881 -0.00203 -0.03671 -0.03940 19 0.00655 0.00277 0.01069 0.02452 0.12692 0.13577 20 -0.03057 0.00394 -0.03036 -0.00529 0.01901 -0.00317 21 -0.04813 0.05123 -0.02212 0.00014 0.10165 0.01199 22 -0.00804 0.00356 0.02232 -0.00206 -0.01672 -0.01624 23 -0.06788 0.00477 -0.09952 -0.03425 -0.01600 0.02095 24 0.02603 -0.03471 0.01395 0.00396 -0.01078 -0.00453 25 0.03763 -0.03941 0.00262 0.00616 -0.00470 -0.03063 26 0.05370 -0.04051 0.03222 0.01722 0.00952 -0.01370 27 -0.03254 0.06498 -0.00858 -0.02793 -0.05053 0.04175 28 0.01609 0.06602 -0.00941 0.01964 0.04406 0.04097 29 0.02724 0.05235 0.00192 0.01401 0.01108 0.01399 30 -0.03990 -0.00544 -0.02355 0.04320 0.14889 -0.13461 31 0.02018 0.07858 -0.01855 0.02082 -0.04635 -0.05255 32 -0.03122 -0.07327 0.00102 -0.01747 0.00758 0.00985 33 0.00882 -0.01238 0.00626 -0.01983 -0.02222 0.01438 34 -0.01570 -0.04814 0.00495 -0.00895 -0.00249 -0.00048 35 0.05929 0.10465 0.01980 0.04304 -0.01403 -0.02179 36 0.01359 -0.00136 0.00889 -0.01444 -0.01998 0.01535 37 0.00867 -0.01547 0.00960 -0.02821 -0.01116 -0.00843 38 0.00270 -0.01003 0.00509 -0.02759 -0.00509 0.01294 39 -0.02883 -0.03205 -0.02082 0.08959 0.04317 -0.08483 40 -0.00641 0.01554 -0.00520 0.00859 0.00303 -0.00171 41 0.00821 -0.02147 0.01776 -0.11656 0.02985 -0.02744 42 0.01820 0.02997 0.00765 -0.03109 -0.00346 0.01028 43 -0.02474 -0.05592 -0.01350 0.08255 -0.03630 0.03213 44 -0.00900 -0.02417 -0.00609 0.04930 -0.01652 0.01378 45 0.00276 -0.04482 0.00495 0.01745 -0.04792 0.04613 46 0.02575 0.00573 0.02396 -0.09818 0.03440 -0.02302 47 -0.01410 0.01694 -0.01459 0.06195 -0.01208 0.00701 48 0.01017 0.03036 0.00168 -0.01241 -0.01104 0.01510 49 -0.00506 -0.01199 -0.14087 -0.03261 -0.05111 -0.05959 50 0.13296 -0.00121 0.16522 0.05678 0.06615 0.02273 51 -0.01116 0.01154 -0.03260 -0.00680 -0.01290 -0.02252 37 38 39 40 41 42 P.Frequency 1117.76 1123.84 1130.11 1148.50 1159.42 1179.34 1 0.01190 0.02324 0.00490 0.01165 0.00465 0.00432 2 0.02596 0.04922 -0.00152 0.01068 -0.01117 0.01438 3 0.03031 0.09070 0.00941 0.02593 -0.01455 0.01908 4 -0.13210 -0.00827 -0.01529 -0.00330 -0.06031 -0.00317 5 -0.10452 -0.05453 0.06874 -0.02699 -0.01606 -0.03462 6 0.04280 -0.18616 -0.06140 -0.04862 0.05744 -0.02350 7 0.06055 -0.02060 -0.01760 -0.00187 0.02823 0.00167 8 0.05256 -0.01110 -0.02985 0.00339 0.02779 0.00469 9 -0.05742 0.02652 0.02884 0.00202 -0.03136 -0.00127 10 0.02830 -0.03368 0.10425 0.00543 -0.00860 -0.03370 11 -0.09897 -0.06908 0.01597 0.03794 -0.01981 -0.02538 12 -0.07847 0.04377 -0.04252 0.11684 0.16773 -0.04572 13 -0.00531 0.02093 -0.02659 -0.00113 0.02731 0.00311 14 0.01503 0.01803 -0.02177 0.00131 0.03090 0.00258 15 -0.00031 -0.02547 0.02983 -0.01299 -0.04744 0.00111 16 0.01065 0.00475 -0.00421 -0.01160 -0.00845 0.00872 17 0.03302 0.02064 0.00214 -0.02013 -0.01806 0.01447 18 0.04507 0.01431 0.00473 -0.03820 -0.03965 0.02215 19 0.02819 -0.03220 0.03228 0.02929 -0.03088 0.00161 20 0.01671 -0.02306 -0.13107 0.12516 -0.10350 -0.01499 21 -0.04469 0.04066 -0.04815 -0.10175 -0.00216 -0.02143 22 -0.00601 -0.00081 -0.01241 0.00756 -0.00342 -0.00007 23 0.00397 0.00457 0.07003 -0.04431 0.04425 0.02266 24 0.00149 -0.00314 0.00705 0.00546 0.00419 0.00803 25 -0.01538 0.01768 -0.01344 -0.01837 0.01803 -0.00387 26 -0.00837 0.00847 0.00162 -0.02078 0.01306 -0.00110 27 0.02231 -0.02303 0.01674 0.04058 -0.02128 0.00827 28 -0.04689 -0.00487 -0.10825 -0.05732 -0.01443 0.12757 29 0.02761 0.04767 -0.03759 -0.06459 -0.03909 -0.19112 30 0.01665 -0.00788 0.00463 0.00916 0.00399 -0.00729 31 0.02443 0.00577 0.04797 0.02388 0.00055 -0.05583 32 -0.00687 -0.00352 -0.00817 -0.00145 0.00196 0.02330 33 -0.00483 0.00101 -0.00809 -0.00432 0.00110 0.00536 34 0.00172 -0.00133 0.00965 0.00271 0.00325 -0.00527 35 -0.00838 -0.02203 0.03595 0.03182 0.02257 0.07310 36 -0.00198 0.00350 0.00209 -0.00747 0.00216 -0.00149 37 -0.01368 0.00844 -0.03382 -0.03456 0.08080 -0.05341 38 -0.01096 0.03067 0.00897 -0.07734 0.04665 0.05119 39 0.01668 -0.01357 0.05228 0.05309 0.04614 0.01770 40 0.00083 -0.00166 0.00217 0.00474 -0.00508 0.00468 41 0.00653 -0.01801 0.00820 0.04399 -0.01333 -0.00481 42 -0.00173 0.00513 -0.00597 -0.01284 -0.00194 -0.00546 43 0.00020 -0.00130 -0.00203 0.00364 -0.02649 0.00350 44 0.00062 -0.00206 -0.00267 0.00529 -0.01346 -0.00387 45 -0.00162 0.00014 -0.00607 -0.00052 -0.02690 -0.00208 46 0.01013 -0.00231 0.02561 0.01609 -0.01453 0.01470 47 -0.00243 -0.00022 -0.00963 -0.00025 0.00143 -0.00965 48 -0.00632 0.00123 -0.01527 -0.00996 0.00108 -0.00137 49 -0.14513 0.00403 -0.01616 0.01651 -0.05544 -0.00429 50 -0.07873 -0.01535 0.05727 -0.11101 -0.05045 -0.00020 51 0.08934 -0.24665 -0.06013 -0.10971 0.03927 -0.03099 43 44 45 46 47 48 P.Frequency 1209.74 1218.59 1224.70 1252.47 1271.16 1325.65 1 0.01593 0.00711 0.00611 -0.00200 0.00026 0.00055 2 0.01444 0.00496 0.00668 0.00892 -0.01131 0.00009 3 0.03188 0.00874 0.01515 0.00680 -0.00981 0.00052 4 -0.04064 -0.03274 -0.02285 0.02555 -0.04029 -0.00060 5 -0.03933 -0.04101 0.00431 -0.04904 0.08087 0.00356 6 -0.03061 0.01446 -0.02357 0.00125 -0.00077 -0.00020 7 0.02182 0.02497 0.00256 0.00195 0.00072 -0.00093 8 0.00598 0.01714 -0.00301 0.00643 -0.01083 -0.00049 9 -0.00800 -0.01909 0.00257 -0.00368 0.00546 0.00045 10 0.07247 -0.00494 0.03801 -0.07286 0.14117 0.00505 11 0.14998 0.07585 -0.00819 0.04562 -0.09808 -0.00928 12 -0.03918 0.02192 -0.03549 -0.05384 0.00883 0.00272 13 -0.03001 0.00405 -0.00667 0.00335 -0.01120 -0.00176 14 -0.03762 -0.00521 -0.00466 -0.00667 0.00538 0.00061 15 0.03985 -0.00097 0.01036 0.00925 0.00095 0.00019 16 -0.00861 -0.00736 -0.00112 -0.00055 -0.01420 -0.00188 17 -0.02037 -0.01596 0.00549 -0.00108 0.00492 0.00026 18 -0.01553 -0.02049 0.00787 0.00306 -0.00552 -0.00151 19 -0.06702 -0.05646 -0.03196 0.09017 -0.10977 0.02053 20 0.01174 -0.05127 -0.03585 0.03468 0.10856 0.03280 21 -0.03506 0.11386 0.03024 0.12284 0.08127 0.00022 22 0.01241 0.00622 -0.00055 -0.00176 0.00773 -0.00066 23 -0.01877 0.00421 0.01603 -0.01547 -0.03617 -0.00732 24 0.00318 -0.00662 -0.00095 -0.00843 -0.00696 0.00074 25 0.00018 0.02566 0.00714 -0.00108 0.02019 -0.00209 26 -0.00097 0.01745 0.00644 0.00278 0.00098 -0.00191 27 0.00541 -0.04450 -0.01249 -0.01846 -0.02633 -0.01085 28 0.04277 -0.02663 0.03226 -0.11320 -0.01323 -0.09089 29 0.01626 -0.01589 -0.03888 -0.06549 -0.05067 -0.08651 30 0.01298 -0.01505 -0.00725 -0.10672 -0.05735 0.12306 31 -0.01185 0.02189 -0.02236 0.02282 0.01326 0.02760 32 0.00193 -0.00205 0.00599 -0.00170 0.00217 -0.00064 33 0.00441 -0.00343 0.00925 0.00423 0.00687 -0.01098 34 -0.00453 0.00411 0.00082 0.00855 -0.00027 0.00588 35 -0.01482 0.01725 0.02917 0.02521 0.01190 0.03176 36 0.00200 0.00019 -0.00509 0.00793 0.00309 -0.00967 37 0.07049 -0.15225 0.12411 0.07798 -0.00233 0.05303 38 0.08051 -0.05787 -0.19219 0.03277 0.03974 0.05593 39 0.01194 -0.05640 -0.02881 0.06788 0.02939 -0.18737 40 -0.00623 0.01075 -0.00453 -0.00579 -0.00032 -0.00478 41 -0.03294 0.02188 0.06711 -0.00608 -0.01021 -0.03147 42 0.00419 0.00091 -0.00738 -0.00557 -0.00205 0.01665 43 -0.02070 0.04044 -0.00742 -0.01888 -0.00341 0.01478 44 -0.01281 0.01843 0.01197 -0.00982 -0.00473 0.00483 45 -0.02002 0.03861 0.00188 -0.01281 -0.00296 0.03268 46 -0.01627 0.03639 -0.06114 -0.01246 0.00526 -0.02877 47 -0.00067 -0.00715 0.03283 0.00049 -0.00515 0.00655 48 0.00418 -0.00602 0.02171 -0.00373 -0.00336 0.02162 49 -0.02716 -0.03352 -0.01868 0.01942 -0.04844 0.00398 50 -0.41087 -0.26354 -0.05657 -0.03918 0.04254 -0.00109 51 -0.02013 0.05464 -0.03597 0.02977 0.03510 -0.01793 49 50 51 P.Frequency 1373.54 1425.50 3091.59 1 0.02083 -0.01009 -0.00053 2 0.00325 0.01282 0.00016 3 0.00103 0.00037 0.00068 4 -0.02720 0.01104 0.07928 5 -0.00701 -0.14215 0.00167 6 0.10568 -0.00218 0.01893 7 -0.01750 -0.00756 -0.00014 8 -0.00163 0.01370 0.00023 9 -0.01015 -0.00456 -0.00084 10 0.01037 0.07249 0.00082 11 0.00371 0.07411 0.00093 12 -0.02079 0.01297 0.00034 13 -0.00121 -0.01168 -0.00025 14 0.00254 -0.00914 -0.00034 15 0.00072 0.00808 0.00024 16 -0.00099 -0.00878 -0.00027 17 -0.00338 -0.00830 -0.00035 18 -0.00074 -0.01087 -0.00043 19 -0.00431 -0.04468 -0.00007 20 -0.00116 -0.00391 0.00046 21 0.01258 0.00579 -0.00001 22 0.00038 0.00672 -0.00007 23 -0.00068 -0.00634 0.00000 24 -0.00094 0.00006 -0.00003 25 0.00076 0.00492 0.00002 26 0.00115 0.00247 -0.00004 27 -0.00301 -0.00536 -0.00002 28 -0.00235 0.00046 -0.00019 29 0.00221 -0.00570 0.00025 30 -0.00500 -0.00242 -0.00000 31 0.00166 0.00303 0.00004 32 -0.00035 0.00030 -0.00003 33 0.00008 0.00141 0.00000 34 0.00034 0.00008 0.00003 35 -0.00097 0.00302 -0.00005 36 0.00042 0.00052 0.00001 37 -0.00603 0.00119 0.00001 38 0.00336 -0.00070 0.00005 39 0.00272 -0.00609 -0.00003 40 0.00029 -0.00009 -0.00001 41 -0.00094 0.00006 -0.00003 42 -0.00001 0.00055 0.00001 43 0.00059 0.00063 0.00001 44 -0.00015 0.00039 -0.00001 45 0.00011 0.00146 0.00001 46 0.00245 -0.00143 -0.00000 47 -0.00119 0.00050 -0.00001 48 -0.00083 0.00104 0.00002 49 0.20825 -0.02510 -0.92877 50 0.03085 0.75427 -0.03103 51 -0.88244 0.04142 -0.22240 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.026 -0.047 0.059 2 -0.000 || -0.013 0.051 0.054 3 -0.000 || -0.016 -0.022 -0.011 4 0.000 || 0.005 0.028 -0.027 5 0.000 || -0.009 0.022 -0.005 6 0.000 || 0.020 -0.010 0.032 7 25.016 || 0.044 0.010 -0.054 8 52.755 || 0.003 -0.016 0.029 9 68.425 || -0.039 0.008 0.134 10 112.455 || -0.014 -0.007 0.065 11 120.987 || -0.015 0.053 0.113 12 147.189 || -0.145 0.039 -0.048 13 172.837 || 0.082 -0.154 -0.049 14 204.898 || 0.174 -0.197 0.277 15 225.286 || 0.117 -0.123 -0.104 16 243.622 || 0.167 -0.119 0.212 17 275.144 || 0.040 0.096 -0.028 18 283.049 || 0.102 -0.046 -0.101 19 311.262 || 0.061 0.075 0.094 20 318.032 || 0.025 0.070 -0.050 21 349.393 || 0.058 -0.061 0.080 22 355.277 || 0.058 -0.046 0.093 23 368.400 || -0.063 0.054 -0.015 24 405.153 || -0.196 0.266 -0.089 25 468.710 || 0.138 -0.014 -0.140 26 507.323 || -0.143 -0.267 -0.174 27 533.263 || 0.243 0.106 0.159 28 554.065 || 0.501 0.116 0.099 29 570.851 || -0.492 0.362 0.048 30 596.627 || -0.637 0.392 -0.083 31 642.699 || -0.179 0.093 -0.507 32 650.913 || 0.211 0.216 0.002 33 708.285 || -0.727 0.585 -0.518 34 747.027 || -0.058 0.040 0.632 35 946.171 || 0.973 0.179 1.712 36 1049.605 || 0.991 0.205 -1.057 37 1117.760 || -0.862 -1.082 -0.248 38 1123.842 || 0.411 0.340 1.179 39 1130.105 || 0.274 0.359 0.709 40 1148.496 || -0.313 -0.084 0.237 41 1159.415 || 0.140 -0.891 2.520 42 1179.342 || 0.420 -1.573 -0.670 43 1209.737 || -0.948 -1.457 0.509 44 1218.594 || -2.270 -1.026 0.448 45 1224.704 || 1.356 -2.406 -0.433 46 1252.470 || 0.109 -0.107 0.490 47 1271.164 || -0.221 0.955 0.671 48 1325.647 || -0.164 0.068 -1.035 49 1373.538 || 0.119 0.013 -0.409 50 1425.501 || 0.402 -0.345 0.156 51 3091.586 || -0.495 -0.200 -0.124 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000275 0.006 0.268 0.070 2 -0.000 || 0.000247 0.006 0.241 0.063 3 -0.000 || 0.000036 0.001 0.035 0.009 4 0.000 || 0.000066 0.002 0.064 0.017 5 0.000 || 0.000025 0.001 0.025 0.006 6 0.000 || 0.000065 0.002 0.063 0.017 7 25.016 || 0.000215 0.005 0.209 0.055 8 52.755 || 0.000048 0.001 0.047 0.012 9 68.425 || 0.000846 0.020 0.825 0.217 10 112.455 || 0.000193 0.004 0.188 0.049 11 120.987 || 0.000683 0.016 0.665 0.175 12 147.189 || 0.001075 0.025 1.048 0.276 13 172.837 || 0.001426 0.033 1.391 0.366 14 204.898 || 0.006313 0.146 6.154 1.618 15 225.286 || 0.001710 0.039 1.667 0.438 16 243.622 || 0.003778 0.087 3.683 0.968 17 275.144 || 0.000501 0.012 0.488 0.128 18 283.049 || 0.000992 0.023 0.967 0.254 19 311.262 || 0.000786 0.018 0.766 0.201 20 318.032 || 0.000349 0.008 0.340 0.089 21 349.393 || 0.000591 0.014 0.576 0.151 22 355.277 || 0.000607 0.014 0.591 0.156 23 368.400 || 0.000307 0.007 0.300 0.079 24 405.153 || 0.005066 0.117 4.939 1.299 25 468.710 || 0.001685 0.039 1.643 0.432 26 507.323 || 0.005288 0.122 5.155 1.356 27 533.263 || 0.004144 0.096 4.040 1.062 28 554.065 || 0.011886 0.274 11.587 3.047 29 570.851 || 0.016278 0.376 15.869 4.172 30 596.627 || 0.024568 0.567 23.950 6.297 31 642.699 || 0.012912 0.298 12.588 3.310 32 650.913 || 0.003935 0.091 3.836 1.009 33 708.285 || 0.049336 1.138 48.095 12.646 34 747.027 || 0.017520 0.404 17.080 4.491 35 946.171 || 0.169465 3.910 165.203 43.437 36 1049.605 || 0.092780 2.141 90.446 23.781 37 1117.760 || 0.085588 1.975 83.435 21.938 38 1123.842 || 0.072573 1.674 70.748 18.602 39 1130.105 || 0.030613 0.706 29.843 7.847 40 1148.496 || 0.006970 0.161 6.795 1.787 41 1159.415 || 0.310477 7.163 302.668 79.582 42 1179.342 || 0.134377 3.100 130.998 34.444 43 1209.737 || 0.142251 3.282 138.674 36.462 44 1218.594 || 0.277757 6.408 270.771 71.195 45 1224.704 || 0.338624 7.812 330.107 86.796 46 1252.470 || 0.011422 0.264 11.135 2.928 47 1271.164 || 0.061119 1.410 59.582 15.666 48 1325.647 || 0.047832 1.104 46.629 12.260 49 1373.538 || 0.007855 0.181 7.657 2.013 50 1425.501 || 0.013225 0.305 12.892 3.390 51 3091.586 || 0.013010 0.300 12.683 3.335 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 1044.0s wall: 1115.2s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 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 F 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p in cosmo_initialize ... solvent parameters solvname_short: unkn solvname_long: unknown dielec: 78.4000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.99950300 3.43447980 0.27802491 1.280 2 -3.26696402 2.25071504 -1.96950784 2.096 3 -2.02825267 3.58485029 -3.76117557 1.280 4 -2.22822276 -0.47142842 -1.83182354 2.096 5 -3.43859581 -1.67066997 0.07526453 1.280 6 -2.90440244 -1.60078215 -4.03166741 1.280 7 0.67217528 -0.94762483 -1.55285509 2.096 8 0.98544144 -3.48073345 -1.54288823 1.280 9 1.81077477 -0.00226045 -3.62907475 1.280 10 2.16996380 0.14348698 0.75436435 2.096 11 4.58188545 -0.62504750 0.43645185 1.280 12 2.10544751 2.68553853 0.64695284 1.280 13 1.37488351 -0.67256307 3.46975893 2.096 14 1.27645367 -3.18391529 3.66154844 1.280 15 3.09528393 0.19991186 5.09651834 1.280 16 -0.86835755 0.29152615 4.08757459 1.280 17 -5.26907925 2.15061086 -2.44924553 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 57, 0 ) 0 2 ( 67, 0 ) 0 3 ( 56, 0 ) 0 4 ( 35, 0 ) 0 5 ( 53, 0 ) 0 6 ( 54, 0 ) 0 7 ( 34, 0 ) 0 8 ( 56, 0 ) 0 9 ( 56, 0 ) 0 10 ( 36, 0 ) 0 11 ( 55, 0 ) 0 12 ( 56, 0 ) 0 13 ( 56, 0 ) 0 14 ( 56, 0 ) 0 15 ( 57, 0 ) 0 16 ( 56, 0 ) 0 17 ( 27, 0 ) 0 number of -cosmo- surface points = 867 molecular surface = 155.000 angstrom**2 molecular volume = 85.590 angstrom**3 G(cav/disp) = 1.635 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 9.000 1.280 2 6.000 2.096 3 9.000 1.280 4 6.000 2.096 5 9.000 1.280 6 9.000 1.280 7 6.000 2.096 8 9.000 1.280 9 9.000 1.280 10 6.000 2.096 11 9.000 1.280 12 9.000 1.280 13 6.000 2.096 14 9.000 1.280 15 9.000 1.280 16 9.000 1.280 17 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 17 No. of electrons : 130 Alpha electrons : 65 Beta electrons : 65 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: 474 number of shells: 182 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. --- ---------- --------- --------- --------- F 0.50 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 829 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1 Time after variat. SCF: 1530.0 Time prior to 1st pass: 1530.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.67 96668478 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -1289.8192667297 -2.78D+03 5.53D-09 4.28D-12 1531.8 d= 0,ls=0.0,diis 2 -1289.8192667297 5.46D-12 3.42D-09 1.04D-11 1536.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.66 96664982 Stack Space remaining (MW): 96.84 96844756 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -1289.8236962382 -4.43D-03 7.59D-04 2.55D-03 1541.0 d= 0,ls=0.0,diis 2 -1289.8242846237 -5.88D-04 6.66D-05 1.09D-03 1543.0 d= 0,ls=0.0,diis 3 -1289.8243398496 -5.52D-05 3.51D-05 5.26D-04 1545.0 d= 0,ls=0.0,diis 4 -1289.8243772279 -3.74D-05 9.57D-06 8.29D-06 1547.0 d= 0,ls=0.0,diis 5 -1289.8243777086 -4.81D-07 2.04D-06 2.49D-06 1549.1 Total DFT energy = -1289.824377708556 One electron energy = -4755.538158478749 Coulomb energy = 2119.235340315968 Exchange-Corr. energy = -142.674235470183 Nuclear repulsion energy = 1489.076329699513 COSMO energy = 0.076346224895 Numeric. integr. density = 130.000005409350 Total iterative time = 19.2s COSMO solvation results ----------------------- gas phase energy = -1289.819266729701 sol phase energy = -1289.824377708556 (electrostatic) solvation energy = 0.005110978855 ( 3.21 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.476106D+01 MO Center= 6.8D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.548726 14 F s 379 0.466848 14 F s 387 0.027506 14 F s Vector 2 Occ=2.000000D+00 E=-2.476073D+01 MO Center= -4.6D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.548733 16 F s 437 0.466805 16 F s 445 0.028089 16 F s Vector 3 Occ=2.000000D+00 E=-2.475988D+01 MO Center= 1.6D+00, 1.1D-01, 2.7D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.548717 15 F s 408 0.466894 15 F s 416 0.026400 15 F s 275 -0.026181 10 C s Vector 4 Occ=2.000000D+00 E=-2.475902D+01 MO Center= 1.1D+00, 1.4D+00, 3.4D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.548758 12 F s 321 0.466691 12 F s 275 0.056540 10 C s 329 0.031937 12 F s 362 -0.028479 13 C s Vector 5 Occ=2.000000D+00 E=-2.475706D+01 MO Center= 2.4D+00, -3.3D-01, 2.3D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.548742 11 F s 292 0.466779 11 F s 275 0.042203 10 C s 300 0.029771 11 F s Vector 6 Occ=2.000000D+00 E=-2.475600D+01 MO Center= 9.6D-01, -1.2D-03, -1.9D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.548754 9 F s 234 0.466714 9 F s 188 0.051912 7 C s 242 0.031606 9 F s Vector 7 Occ=2.000000D+00 E=-2.475532D+01 MO Center= 5.2D-01, -1.8D+00, -8.2D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.548754 8 F s 205 0.466713 8 F s 188 0.052549 7 C s 213 0.031730 8 F s Vector 8 Occ=2.000000D+00 E=-2.475342D+01 MO Center= -1.8D+00, -8.8D-01, 4.0D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548757 5 F s 118 0.466702 5 F s 101 0.057862 4 C s 126 0.031653 5 F s 43 -0.028851 2 C s Vector 9 Occ=2.000000D+00 E=-2.475148D+01 MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.548741 6 F s 147 0.466786 6 F s 101 0.045554 4 C s 155 0.029540 6 F s Vector 10 Occ=2.000000D+00 E=-2.474053D+01 MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.548723 3 F s 60 0.466885 3 F s 68 0.026168 3 F s Vector 11 Occ=2.000000D+00 E=-2.473962D+01 MO Center= -1.6D+00, 1.8D+00, 1.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.548732 1 F s 2 0.466835 1 F s 10 0.027109 1 F s Vector 12 Occ=2.000000D+00 E=-1.048107D+01 MO Center= 7.3D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565583 13 C s 350 0.453213 13 C s 358 0.099969 13 C s 377 -0.026041 13 C dzz 375 -0.025302 13 C dyy 372 -0.025053 13 C dxx Vector 13 Occ=2.000000D+00 E=-1.042583D+01 MO Center= 1.1D+00, 7.3D-02, 3.9D-01, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.564236 10 C s 263 0.452026 10 C s 271 0.102750 10 C s 175 0.037540 7 C s 176 0.030169 7 C s 290 -0.027541 10 C dzz 285 -0.026259 10 C dxx 288 -0.025306 10 C dyy Vector 14 Occ=2.000000D+00 E=-1.042451D+01 MO Center= 3.6D-01, -5.0D-01, -8.2D-01, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.564229 7 C s 176 0.451986 7 C s 184 0.101332 7 C s 262 -0.037605 10 C s 263 -0.030023 10 C s 198 -0.026669 7 C dxx 203 -0.026243 7 C dzz 201 -0.025569 7 C dyy Vector 15 Occ=2.000000D+00 E=-1.041452D+01 MO Center= -1.2D+00, -2.5D-01, -9.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565456 4 C s 89 0.453006 4 C s 97 0.105720 4 C s 111 -0.027046 4 C dxx 114 -0.026823 4 C dyy 116 -0.026222 4 C dzz Vector 16 Occ=2.000000D+00 E=-1.038754D+01 MO Center= -1.7D+00, 1.2D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565422 2 C s 31 0.453138 2 C s 39 0.091690 2 C s Vector 17 Occ=2.000000D+00 E=-1.369926D+00 MO Center= 7.2D-01, -3.8D-01, 2.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.276767 15 F s 441 0.277699 16 F s 383 0.274788 14 F s 445 0.215064 16 F s 387 0.213389 14 F s 354 0.210732 13 C s 416 0.209289 15 F s 296 0.100426 11 F s 325 0.099664 12 F s 437 -0.093723 16 F s Vector 18 Occ=2.000000D+00 E=-1.342680D+00 MO Center= 3.8D-01, -4.7D-01, -6.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.258464 9 F s 209 0.248573 8 F s 242 0.212940 9 F s 213 0.206605 8 F s 296 0.169766 11 F s 151 0.166341 6 F s 325 0.160074 12 F s 180 0.158122 7 C s 122 0.153343 5 F s 155 0.139058 6 F s Vector 19 Occ=2.000000D+00 E=-1.326817D+00 MO Center= 7.0D-02, -8.9D-03, -2.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.267227 12 F s 296 -0.258301 11 F s 122 0.243784 5 F s 151 0.233088 6 F s 329 -0.207485 12 F s 300 -0.201551 11 F s 126 0.194298 5 F s 155 0.188027 6 F s 101 0.131502 4 C s 93 0.128368 4 C s Vector 20 Occ=2.000000D+00 E=-1.313703D+00 MO Center= 2.2D-02, 4.6D-02, -7.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.257517 8 F s 238 0.244323 9 F s 325 -0.201728 12 F s 213 0.190516 8 F s 6 -0.185456 1 F s 242 0.185118 9 F s 64 -0.172063 3 F s 122 -0.162163 5 F s 329 -0.147321 12 F s 10 -0.142501 1 F s Vector 21 Occ=2.000000D+00 E=-1.303853D+00 MO Center= -1.2D+00, 1.0D+00, -9.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.322971 3 F s 6 0.310541 1 F s 68 0.239449 3 F s 10 0.230929 1 F s 122 -0.203739 5 F s 151 -0.176966 6 F s 126 -0.149608 5 F s 35 0.128081 2 C s 155 -0.127351 6 F s 238 0.117526 9 F s Vector 22 Occ=2.000000D+00 E=-1.280403D+00 MO Center= 4.7D-01, -3.9D-01, 1.6D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 0.386142 16 F s 383 -0.333280 14 F s 445 0.270670 16 F s 387 -0.228827 14 F s 296 -0.190171 11 F s 325 0.166494 12 F s 300 -0.134636 11 F s 437 -0.127788 16 F s 329 0.116596 12 F s 379 0.110062 14 F s Vector 23 Occ=2.000000D+00 E=-1.276139D+00 MO Center= 1.1D+00, -3.1D-01, 2.3D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.473155 15 F s 416 0.330800 15 F s 383 -0.280028 14 F s 387 -0.200684 14 F s 441 -0.173406 16 F s 408 -0.156162 15 F s 445 -0.122600 16 F s 275 -0.106754 10 C s 407 -0.101489 15 F s 379 0.092703 14 F s Vector 24 Occ=2.000000D+00 E=-1.269897D+00 MO Center= 5.4D-01, -5.4D-01, -4.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.292791 8 F s 238 -0.283292 9 F s 213 0.215714 8 F s 242 -0.212488 9 F s 296 0.209104 11 F s 325 -0.181624 12 F s 151 -0.168635 6 F s 383 -0.165593 14 F s 300 0.158657 11 F s 329 -0.138411 12 F s Vector 25 Occ=2.000000D+00 E=-1.265991D+00 MO Center= 7.5D-01, -5.5D-02, -4.6D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.313648 11 F s 325 -0.295946 12 F s 300 0.224406 11 F s 329 -0.215312 12 F s 209 -0.194730 8 F s 151 0.181873 6 F s 441 0.165597 16 F s 213 -0.148343 8 F s 122 -0.145522 5 F s 238 0.135182 9 F s Vector 26 Occ=2.000000D+00 E=-1.261865D+00 MO Center= -7.7D-01, -5.6D-01, -1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.320107 5 F s 151 -0.314953 6 F s 238 0.245215 9 F s 126 0.235187 5 F s 155 -0.229085 6 F s 209 -0.219079 8 F s 242 0.176151 9 F s 213 -0.158743 8 F s 64 -0.110378 3 F s 118 -0.106254 5 F s Vector 27 Occ=2.000000D+00 E=-1.248479D+00 MO Center= -1.4D+00, 1.5D+00, -9.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.395958 1 F s 64 -0.392610 3 F s 10 0.277333 1 F s 68 -0.272683 3 F s 151 0.141418 6 F s 122 -0.139352 5 F s 2 -0.130636 1 F s 60 0.129355 3 F s 126 -0.105246 5 F s 155 0.103963 6 F s Vector 28 Occ=2.000000D+00 E=-8.610363D-01 MO Center= 2.1D-01, -1.8D-01, -2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.290978 7 C s 267 0.276885 10 C s 93 0.229898 4 C s 275 -0.203210 10 C s 362 0.149179 13 C s 43 0.148177 2 C s 101 -0.142720 4 C s 354 0.143384 13 C s 209 -0.122546 8 F s 238 -0.120294 9 F s Vector 29 Occ=2.000000D+00 E=-8.208680D-01 MO Center= -2.9D-01, 9.9D-02, -9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.285268 4 C s 267 -0.245718 10 C s 35 0.232075 2 C s 354 -0.221552 13 C s 101 -0.193702 4 C s 275 0.170342 10 C s 151 -0.122898 6 F s 122 -0.109010 5 F s 155 -0.105000 6 F s 296 0.105225 11 F s Vector 30 Occ=2.000000D+00 E=-7.751381D-01 MO Center= -1.4D-01, 6.1D-02, -9.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.327717 7 C s 180 -0.292771 7 C s 35 0.254591 2 C s 354 0.249093 13 C s 362 -0.213233 13 C s 238 0.114054 9 F s 270 0.114061 10 C pz 209 0.112711 8 F s 213 0.104245 8 F s 412 -0.104573 15 F s Vector 31 Occ=2.000000D+00 E=-7.338993D-01 MO Center= 4.8D-02, -1.2D-02, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.470091 10 C s 101 -0.322091 4 C s 362 -0.310035 13 C s 354 0.236455 13 C s 43 0.216884 2 C s 35 -0.207455 2 C s 267 -0.204976 10 C s 93 0.170410 4 C s 181 -0.121956 7 C px 412 -0.096638 15 F s Vector 32 Occ=2.000000D+00 E=-6.972157D-01 MO Center= 1.4D-01, -1.6D-01, 2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -0.443273 7 C s 101 0.419563 4 C s 275 0.332440 10 C s 93 -0.173696 4 C s 180 0.160012 7 C s 43 -0.154801 2 C s 362 -0.148566 13 C s 354 0.135895 13 C s 35 0.133341 2 C s 267 -0.130513 10 C s Vector 33 Occ=2.000000D+00 E=-6.642326D-01 MO Center= 5.1D-02, -9.2D-02, 7.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.289432 4 C s 188 -0.272338 7 C s 275 0.218350 10 C s 43 -0.185001 2 C s 270 0.132442 10 C pz 357 -0.120551 13 C pz 93 -0.110603 4 C s 35 0.107035 2 C s 125 0.104965 5 F pz 94 0.104097 4 C px Vector 34 Occ=2.000000D+00 E=-6.558574D-01 MO Center= 9.2D-01, -1.4D-01, 9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.206898 7 C s 362 -0.194546 13 C s 275 0.146123 10 C s 413 0.135876 15 F px 415 0.119331 15 F pz 412 0.113370 15 F s 268 -0.112284 10 C px 357 -0.111783 13 C pz 327 0.108247 12 F py 416 0.107672 15 F s Vector 35 Occ=2.000000D+00 E=-6.531835D-01 MO Center= 4.8D-01, -2.3D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.316808 7 C s 275 -0.255161 10 C s 442 0.189874 16 F px 446 0.142652 16 F px 385 -0.141584 14 F py 327 -0.137475 12 F py 356 0.135861 13 C py 438 0.132128 16 F px 355 -0.127917 13 C px 445 -0.125196 16 F s Vector 36 Occ=2.000000D+00 E=-6.408134D-01 MO Center= -1.7D-01, -5.2D-01, -1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.387666 4 C s 43 -0.287183 2 C s 211 -0.170937 8 F py 385 0.136669 14 F py 215 -0.135718 8 F py 125 0.126759 5 F pz 97 0.123168 4 C s 182 0.118721 7 C py 207 -0.118790 8 F py 442 -0.117973 16 F px Vector 37 Occ=2.000000D+00 E=-6.344048D-01 MO Center= 3.1D-02, 1.3D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.320196 10 C s 188 0.301731 7 C s 184 0.125582 7 C s 37 0.121074 2 C py 95 -0.117666 4 C py 9 -0.112495 1 F pz 385 0.107874 14 F py 415 0.105775 15 F pz 13 -0.092824 1 F pz 327 -0.090836 12 F py Vector 38 Occ=2.000000D+00 E=-6.314074D-01 MO Center= -4.1D-01, -1.6D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.177555 4 C s 188 -0.150338 7 C s 96 -0.147986 4 C pz 153 0.120594 6 F py 123 -0.117631 5 F px 9 0.108988 1 F pz 183 -0.107822 7 C pz 413 0.106494 15 F px 154 0.104341 6 F pz 92 -0.098014 4 C pz Vector 39 Occ=2.000000D+00 E=-6.139192D-01 MO Center= -2.9D-01, 3.2D-01, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.202677 10 C s 67 0.118061 3 F pz 327 0.114600 12 F py 124 -0.113499 5 F py 38 -0.105804 2 C pz 43 -0.104061 2 C s 183 0.103739 7 C pz 66 -0.101491 3 F py 96 -0.101664 4 C pz 154 0.099387 6 F pz Vector 40 Occ=2.000000D+00 E=-6.097076D-01 MO Center= 6.0D-01, 2.4D-01, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.221419 11 F px 301 0.162876 11 F px 293 0.152667 11 F px 268 -0.151809 10 C px 101 -0.139743 4 C s 327 -0.139706 12 F py 300 0.121626 11 F s 275 0.115457 10 C s 154 0.107996 6 F pz 331 -0.101846 12 F py Vector 41 Occ=2.000000D+00 E=-6.026055D-01 MO Center= -2.3D-02, -1.8D-01, -8.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.257146 4 C s 211 0.198225 8 F py 241 -0.177688 9 F pz 188 -0.159985 7 C s 215 0.142675 8 F py 182 -0.138253 7 C py 275 -0.137549 10 C s 207 0.136473 8 F py 9 0.130626 1 F pz 245 -0.130309 9 F pz Vector 42 Occ=2.000000D+00 E=-5.875526D-01 MO Center= -1.2D+00, 8.0D-01, -9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.210461 7 C s 67 -0.157244 3 F pz 66 0.148132 3 F py 38 0.135483 2 C pz 9 -0.126851 1 F pz 71 -0.119239 3 F pz 36 -0.113945 2 C px 70 0.113646 3 F py 125 0.111640 5 F pz 7 -0.110995 1 F px Vector 43 Occ=2.000000D+00 E=-5.855645D-01 MO Center= -1.2D+00, 7.8D-01, -9.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.176031 2 C px 43 -0.174127 2 C s 39 -0.161231 2 C s 9 -0.132381 1 F pz 65 0.130350 3 F px 7 0.128442 1 F px 32 0.119103 2 C px 211 0.111722 8 F py 11 0.110618 1 F px 466 -0.109388 17 H s Vector 44 Occ=2.000000D+00 E=-5.312107D-01 MO Center= 1.2D+00, -7.5D-02, 3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.342946 10 C s 188 -0.270463 7 C s 101 0.202227 4 C s 326 0.195148 12 F px 362 -0.177781 13 C s 330 0.171822 12 F px 298 0.164102 11 F py 415 -0.162231 15 F pz 302 0.141951 11 F py 322 0.136893 12 F px Vector 45 Occ=2.000000D+00 E=-5.231389D-01 MO Center= 1.5D-01, -3.7D-01, -1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 444 0.179653 16 F pz 299 0.171769 11 F pz 448 0.161838 16 F pz 101 0.159931 4 C s 152 -0.150612 6 F px 303 0.149923 11 F pz 239 -0.142811 9 F px 43 -0.128233 2 C s 156 -0.126667 6 F px 440 0.126099 16 F pz Vector 46 Occ=2.000000D+00 E=-5.167002D-01 MO Center= 7.6D-01, -4.0D-01, 1.9D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.211584 14 F pz 414 -0.201238 15 F py 390 0.175727 14 F pz 418 -0.171147 15 F py 444 -0.163801 16 F pz 443 -0.153931 16 F py 275 -0.147455 10 C s 382 0.147410 14 F pz 410 -0.140421 15 F py 413 0.139901 15 F px Vector 47 Occ=2.000000D+00 E=-5.163487D-01 MO Center= 9.6D-02, -4.7D-01, 1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.504597 7 C s 101 -0.291789 4 C s 275 -0.254234 10 C s 384 -0.211067 14 F px 388 -0.176966 14 F px 443 -0.170122 16 F py 278 0.158200 10 C pz 380 -0.147016 14 F px 447 -0.147169 16 F py 328 0.132208 12 F pz Vector 48 Occ=2.000000D+00 E=-5.075029D-01 MO Center= -9.9D-02, -3.1D-01, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.186083 14 F px 153 0.164029 6 F py 388 0.159849 14 F px 157 0.141269 6 F py 380 0.130038 14 F px 212 0.125463 8 F pz 8 0.121098 1 F py 326 0.118480 12 F px 415 0.116578 15 F pz 149 0.114057 6 F py Vector 49 Occ=2.000000D+00 E=-5.022809D-01 MO Center= -1.8D-03, 4.2D-01, -9.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.453467 4 C s 188 -0.440943 7 C s 328 0.248826 12 F pz 332 0.219650 12 F pz 189 0.213458 7 C px 102 0.186286 4 C px 324 0.174077 12 F pz 124 -0.147616 5 F py 8 -0.144402 1 F py 12 -0.124965 1 F py Vector 50 Occ=2.000000D+00 E=-4.939596D-01 MO Center= 2.6D-02, 8.5D-02, -2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.207707 7 C s 66 -0.171689 3 F py 210 0.159756 8 F px 70 -0.150746 3 F py 214 0.134516 8 F px 101 -0.127056 4 C s 328 -0.123912 12 F pz 62 -0.119769 3 F py 206 0.111444 8 F px 332 -0.109446 12 F pz Vector 51 Occ=2.000000D+00 E=-4.876603D-01 MO Center= 4.3D-01, -1.5D-01, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.590509 4 C s 188 -0.359040 7 C s 43 -0.278222 2 C s 275 0.272962 10 C s 299 -0.214542 11 F pz 239 -0.192237 9 F px 362 -0.187523 13 C s 303 -0.184990 11 F pz 243 -0.172730 9 F px 295 -0.149721 11 F pz Vector 52 Occ=2.000000D+00 E=-4.855902D-01 MO Center= -4.8D-01, -4.8D-01, -5.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.406595 10 C s 101 -0.245752 4 C s 152 0.214701 6 F px 156 0.181396 6 F px 43 0.172257 2 C s 362 -0.161659 13 C s 124 0.155612 5 F py 148 0.149639 6 F px 123 -0.146113 5 F px 153 -0.140846 6 F py Vector 53 Occ=2.000000D+00 E=-4.813396D-01 MO Center= 4.1D-02, -4.6D-02, 5.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.441893 10 C s 188 -0.329023 7 C s 413 -0.154882 15 F px 386 -0.145917 14 F pz 390 -0.135187 14 F pz 212 0.133042 8 F pz 414 -0.131181 15 F py 65 -0.128021 3 F px 417 -0.126363 15 F px 415 0.124974 15 F pz Vector 54 Occ=2.000000D+00 E=-4.758609D-01 MO Center= 5.1D-01, -3.7D-01, 2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.213290 8 F px 275 0.191001 10 C s 214 0.182074 8 F px 443 0.157129 16 F py 188 -0.148297 7 C s 206 0.148756 8 F px 447 0.135705 16 F py 362 -0.128073 13 C s 386 0.128067 14 F pz 298 0.123997 11 F py Vector 55 Occ=2.000000D+00 E=-4.725255D-01 MO Center= -8.8D-02, 5.1D-01, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.196107 10 C s 7 0.186865 1 F px 413 0.168881 15 F px 11 0.163686 1 F px 65 -0.157908 3 F px 417 0.143829 15 F px 69 -0.140890 3 F px 3 0.130565 1 F px 444 0.125602 16 F pz 240 -0.120841 9 F py Vector 56 Occ=2.000000D+00 E=-4.671834D-01 MO Center= 3.4D-01, -2.1D-01, -6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.378235 7 C s 298 0.147291 11 F py 240 -0.137796 9 F py 302 0.129736 11 F py 241 -0.124439 9 F pz 210 0.120472 8 F px 244 -0.119884 9 F py 152 -0.113298 6 F px 153 -0.109701 6 F py 212 -0.109569 8 F pz Vector 57 Occ=2.000000D+00 E=-4.650831D-01 MO Center= 3.2D-01, -1.1D-01, -4.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.234189 10 C s 298 -0.213392 11 F py 302 -0.190920 11 F py 152 -0.181712 6 F px 326 0.171197 12 F px 156 -0.163058 6 F px 414 0.157068 15 F py 330 0.155835 12 F px 294 -0.148849 11 F py 418 0.139031 15 F py Vector 58 Occ=2.000000D+00 E=-4.600388D-01 MO Center= 4.3D-01, -4.0D-01, -3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.248827 9 F py 275 0.223253 10 C s 244 0.220215 9 F py 212 -0.186524 8 F pz 236 0.173396 9 F py 216 -0.166000 8 F pz 210 0.144383 8 F px 443 -0.141556 16 F py 214 0.132015 8 F px 208 -0.130230 8 F pz Vector 59 Occ=2.000000D+00 E=-4.585850D-01 MO Center= -1.8D-03, 1.8D-01, -6.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.396937 10 C s 326 0.226597 12 F px 101 0.219955 4 C s 330 0.202155 12 F px 43 -0.188983 2 C s 362 -0.172699 13 C s 322 0.158529 12 F px 125 -0.146328 5 F pz 298 -0.143824 11 F py 188 -0.131507 7 C s Vector 60 Occ=2.000000D+00 E=-4.544357D-01 MO Center= 4.0D-01, -2.3D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.322283 4 C s 188 -0.308061 7 C s 384 0.203769 14 F px 414 0.196803 15 F py 388 0.182872 14 F px 275 0.181254 10 C s 418 0.176189 15 F py 443 -0.174349 16 F py 447 -0.159260 16 F py 380 0.142002 14 F px Vector 61 Occ=2.000000D+00 E=-4.495322D-01 MO Center= -7.8D-01, 3.1D-01, -4.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.161067 4 C s 124 -0.152912 5 F py 66 0.147111 3 F py 362 -0.146916 13 C s 128 -0.140203 5 F py 70 0.128882 3 F py 444 -0.127885 16 F pz 35 0.126204 2 C s 275 0.120285 10 C s 65 0.119207 3 F px Vector 62 Occ=2.000000D+00 E=-4.470574D-01 MO Center= -1.3D+00, 1.0D+00, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.214889 1 F py 67 -0.214646 3 F pz 12 0.192190 1 F py 71 -0.189284 3 F pz 9 -0.179450 1 F pz 13 -0.157254 1 F pz 4 0.150554 1 F py 63 -0.148604 3 F pz 153 -0.147696 6 F py 157 -0.128545 6 F py Vector 63 Occ=2.000000D+00 E=-4.298622D-01 MO Center= -3.6D-01, 1.8D-01, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -0.192981 10 C s 101 0.186020 4 C s 7 -0.162351 1 F px 123 -0.148710 5 F px 11 -0.142763 1 F px 239 0.136067 9 F px 127 -0.132197 5 F px 243 0.126352 9 F px 444 -0.125004 16 F pz 65 -0.118534 3 F px Vector 64 Occ=2.000000D+00 E=-3.985021D-01 MO Center= 4.1D-01, 1.7D-01, 7.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.180722 10 C pz 328 -0.165056 12 F pz 332 -0.157197 12 F pz 299 -0.155466 11 F pz 303 -0.153654 11 F pz 101 0.139606 4 C s 362 0.131592 13 C s 188 -0.128748 7 C s 275 -0.125981 10 C s 266 0.123226 10 C pz Vector 65 Occ=2.000000D+00 E=-3.745969D-01 MO Center= -9.4D-01, 3.5D-01, -9.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.149113 4 C py 181 0.144783 7 C px 43 0.140207 2 C s 94 -0.137347 4 C px 101 -0.137783 4 C s 7 -0.134554 1 F px 65 -0.134311 3 F px 36 0.131718 2 C px 11 -0.127994 1 F px 99 0.126364 4 C py Vector 66 Occ=0.000000D+00 E=-1.400998D-02 MO Center= 1.5D-01, 2.4D-01, -8.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.214828 10 C s 362 -2.093861 13 C s 188 1.757310 7 C s 101 -1.636088 4 C s 468 -0.793772 17 H s 189 -0.779864 7 C px 276 -0.618202 10 C px 102 -0.564746 4 C px 44 -0.518453 2 C px 365 0.436114 13 C pz Vector 67 Occ=0.000000D+00 E=-1.193020D-02 MO Center= -1.6D-01, -1.5D-01, -4.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.496744 2 C s 101 -2.502665 4 C s 362 0.999509 13 C s 188 -0.841954 7 C s 103 -0.783326 4 C py 45 -0.718796 2 C py 468 -0.516945 17 H s 190 -0.474118 7 C py 184 0.459445 7 C s 278 -0.449283 10 C pz Vector 68 Occ=0.000000D+00 E= 3.684384D-03 MO Center= -2.2D+00, 2.2D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.019389 4 C s 468 2.994082 17 H s 43 -2.427449 2 C s 275 -2.323951 10 C s 362 2.156793 13 C s 188 -2.121249 7 C s 44 1.414642 2 C px 358 0.985435 13 C s 276 0.787256 10 C px 189 0.760064 7 C px Vector 69 Occ=0.000000D+00 E= 1.346041D-02 MO Center= -3.3D-01, 5.2D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.808564 10 C s 43 3.605134 2 C s 188 2.923157 7 C s 362 2.340759 13 C s 468 -1.964655 17 H s 101 -1.808202 4 C s 358 1.240905 13 C s 276 1.172011 10 C px 277 0.798544 10 C py 420 -0.740287 15 F s Vector 70 Occ=0.000000D+00 E= 3.192106D-02 MO Center= -2.9D-01, -1.1D-01, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.236390 4 C s 43 -5.352725 2 C s 103 2.014988 4 C py 362 -1.982056 13 C s 191 1.484638 7 C pz 45 1.298755 2 C py 188 1.266011 7 C s 44 -1.070653 2 C px 102 0.894479 4 C px 184 -0.878123 7 C s Vector 71 Occ=0.000000D+00 E= 3.910336D-02 MO Center= -7.1D-02, -2.7D-01, 1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.048971 10 C s 362 -3.055803 13 C s 365 1.974401 13 C pz 358 1.800280 13 C s 101 1.703185 4 C s 43 -1.214658 2 C s 278 1.039435 10 C pz 276 -0.915603 10 C px 188 0.864381 7 C s 103 0.855047 4 C py Vector 72 Occ=0.000000D+00 E= 3.973052D-02 MO Center= -2.4D-01, 7.6D-01, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.261068 13 C s 101 6.840418 4 C s 275 -6.701538 10 C s 188 -4.900347 7 C s 278 -2.658384 10 C pz 365 -2.380778 13 C pz 43 -2.034996 2 C s 190 -1.957488 7 C py 103 1.766324 4 C py 277 1.589135 10 C py Vector 73 Occ=0.000000D+00 E= 4.925632D-02 MO Center= 4.9D-01, -2.4D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -10.874175 10 C s 188 10.540310 7 C s 43 -7.330153 2 C s 362 3.879048 13 C s 191 3.102961 7 C pz 103 2.937988 4 C py 276 2.576055 10 C px 101 2.518760 4 C s 189 -1.658090 7 C px 45 1.633802 2 C py Vector 74 Occ=0.000000D+00 E= 5.300907D-02 MO Center= -1.4D-01, 6.0D-01, 5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.689449 4 C s 275 -4.995420 10 C s 43 -4.736040 2 C s 362 2.247934 13 C s 468 1.537297 17 H s 363 1.430516 13 C px 103 1.412549 4 C py 277 1.352521 10 C py 276 1.335699 10 C px 39 -1.095352 2 C s Vector 75 Occ=0.000000D+00 E= 6.537655D-02 MO Center= 2.9D-01, 2.0D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.998504 10 C s 362 -3.236907 13 C s 276 -2.693864 10 C px 189 -1.511161 7 C px 101 -1.343215 4 C s 102 -1.310665 4 C px 190 -1.174761 7 C py 45 1.144088 2 C py 271 -0.961726 10 C s 363 0.955791 13 C px Vector 76 Occ=0.000000D+00 E= 6.720811D-02 MO Center= -3.3D-02, -6.9D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.376345 7 C s 101 -16.087837 4 C s 275 -11.459546 10 C s 43 7.036107 2 C s 102 -3.464422 4 C px 190 3.175437 7 C py 103 -3.158887 4 C py 276 2.845583 10 C px 191 2.651242 7 C pz 362 2.612876 13 C s Vector 77 Occ=0.000000D+00 E= 7.187096D-02 MO Center= -2.1D-01, -3.1D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.299603 10 C s 101 5.943950 4 C s 188 -5.466873 7 C s 362 -5.070100 13 C s 191 -2.645537 7 C pz 104 2.551664 4 C pz 43 -2.346454 2 C s 365 1.933608 13 C pz 277 -1.831470 10 C py 46 -1.423656 2 C pz Vector 78 Occ=0.000000D+00 E= 7.661728D-02 MO Center= -4.2D-01, 2.0D-01, 8.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.384133 4 C s 43 -15.163166 2 C s 188 -11.765495 7 C s 275 6.401254 10 C s 103 5.158270 4 C py 45 3.287314 2 C py 468 2.832150 17 H s 190 -2.365094 7 C py 276 -2.230530 10 C px 97 -1.827937 4 C s Vector 79 Occ=0.000000D+00 E= 8.935319D-02 MO Center= 1.9D-01, -5.3D-01, -4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.770284 4 C pz 276 1.743621 10 C px 363 -1.679685 13 C px 190 -1.436941 7 C py 364 1.307179 13 C py 46 -1.291666 2 C pz 43 1.176871 2 C s 191 1.042732 7 C pz 102 0.864285 4 C px 246 0.836935 9 F s Vector 80 Occ=0.000000D+00 E= 9.553830D-02 MO Center= 5.8D-01, -8.2D-02, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.586073 2 C s 277 -3.434722 10 C py 188 -3.403940 7 C s 362 3.099104 13 C s 101 -2.759948 4 C s 468 -2.227348 17 H s 365 -1.913369 13 C pz 190 1.771737 7 C py 184 -1.747245 7 C s 45 -1.498695 2 C py Vector 81 Occ=0.000000D+00 E= 1.000412D-01 MO Center= -6.4D-01, 1.8D-01, -1.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.474860 10 C s 362 -4.375237 13 C s 43 -3.699946 2 C s 102 -3.272874 4 C px 277 -2.742519 10 C py 45 2.594777 2 C py 191 -2.519893 7 C pz 189 -2.380392 7 C px 365 2.310650 13 C pz 104 1.866343 4 C pz Vector 82 Occ=0.000000D+00 E= 1.046177D-01 MO Center= -3.1D-01, 3.4D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.215553 4 C s 275 -11.655278 10 C s 43 -5.201470 2 C s 102 5.015662 4 C px 44 -4.056699 2 C px 276 3.656204 10 C px 277 2.898243 10 C py 278 2.523725 10 C pz 468 -2.016730 17 H s 45 1.599037 2 C py Vector 83 Occ=0.000000D+00 E= 1.071838D-01 MO Center= 4.3D-02, -2.8D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.597482 4 C s 188 -15.444645 7 C s 275 11.744984 10 C s 43 -8.751364 2 C s 362 -6.244427 13 C s 104 -2.709840 4 C pz 45 2.680007 2 C py 363 -2.568449 13 C px 189 2.355728 7 C px 278 1.903284 10 C pz Vector 84 Occ=0.000000D+00 E= 1.123187D-01 MO Center= -1.8D-01, 9.9D-02, 6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.828013 10 C s 362 -11.692873 13 C s 43 9.136884 2 C s 101 -8.701815 4 C s 365 4.363581 13 C pz 468 -3.738870 17 H s 188 -3.211223 7 C s 276 -2.608663 10 C px 189 -1.828868 7 C px 104 -1.708626 4 C pz Vector 85 Occ=0.000000D+00 E= 1.188093D-01 MO Center= -1.2D+00, 6.1D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.429120 4 C s 43 9.162840 2 C s 188 4.060905 7 C s 45 -2.471925 2 C py 362 -2.361363 13 C s 278 1.809289 10 C pz 46 1.548755 2 C pz 364 -1.480069 13 C py 468 -1.320785 17 H s 189 -1.201980 7 C px Vector 86 Occ=0.000000D+00 E= 1.232726D-01 MO Center= -2.5D+00, 7.6D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.609996 10 C s 101 12.035364 4 C s 468 -7.365141 17 H s 362 -6.927131 13 C s 43 -4.910583 2 C s 44 -4.512881 2 C px 103 4.182093 4 C py 102 -3.943243 4 C px 45 3.590866 2 C py 188 -3.563955 7 C s Vector 87 Occ=0.000000D+00 E= 1.283635D-01 MO Center= -2.1D-01, 2.4D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.181100 10 C s 188 -22.576195 7 C s 362 -21.006682 13 C s 101 15.476097 4 C s 43 -9.928575 2 C s 191 -6.745549 7 C pz 278 6.747652 10 C pz 365 4.715786 13 C pz 276 -4.448043 10 C px 104 4.133465 4 C pz Vector 88 Occ=0.000000D+00 E= 1.407781D-01 MO Center= 3.7D-01, -1.5D-01, -5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.911684 4 C s 189 15.145898 7 C px 188 -15.000737 7 C s 275 -12.719975 10 C s 102 7.330740 4 C px 43 -4.732173 2 C s 278 4.484963 10 C pz 191 3.476125 7 C pz 103 -3.322534 4 C py 190 3.337793 7 C py Vector 89 Occ=0.000000D+00 E= 1.496138D-01 MO Center= 1.6D-02, -1.3D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 63.801445 7 C s 275 -36.542381 10 C s 101 -17.439718 4 C s 278 13.467179 10 C pz 191 10.529816 7 C pz 102 -8.866596 4 C px 276 8.056303 10 C px 190 7.076751 7 C py 362 -6.175418 13 C s 104 -5.180335 4 C pz Vector 90 Occ=0.000000D+00 E= 1.565855D-01 MO Center= 2.0D-01, 2.5D-02, 8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 25.861734 13 C s 43 -18.043157 2 C s 275 -16.699455 10 C s 278 -11.752074 10 C pz 103 9.003859 4 C py 102 -8.648020 4 C px 189 -7.993799 7 C px 365 -6.091084 13 C pz 190 -5.473636 7 C py 45 4.958685 2 C py Vector 91 Occ=0.000000D+00 E= 1.604487D-01 MO Center= 4.7D-01, -1.5D-01, -5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.751445 4 C s 275 -35.507999 10 C s 188 -20.724863 7 C s 189 14.171116 7 C px 362 13.530373 13 C s 102 9.944107 4 C px 277 7.242850 10 C py 191 6.901447 7 C pz 190 -4.842303 7 C py 276 4.163020 10 C px Vector 92 Occ=0.000000D+00 E= 1.643254D-01 MO Center= 3.6D-01, -1.9D-02, 1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.207281 2 C s 275 -15.378185 10 C s 188 14.214373 7 C s 278 9.964259 10 C pz 362 -8.726482 13 C s 189 7.762763 7 C px 103 -7.027763 4 C py 101 -6.201899 4 C s 191 6.136842 7 C pz 102 5.507623 4 C px Vector 93 Occ=0.000000D+00 E= 1.722599D-01 MO Center= -6.1D-01, -2.7D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.811019 2 C s 101 -26.126750 4 C s 188 -24.922981 7 C s 103 -12.573093 4 C py 362 12.055693 13 C s 45 -6.940900 2 C py 191 -6.738349 7 C pz 365 -3.799939 13 C pz 130 3.566321 5 F s 189 3.445862 7 C px Vector 94 Occ=0.000000D+00 E= 1.813806D-01 MO Center= 1.7D-01, -2.3D-01, 6.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.019312 7 C s 101 17.311512 4 C s 362 16.192207 13 C s 43 -10.853994 2 C s 278 -8.029971 10 C pz 103 5.082457 4 C py 365 -3.993720 13 C pz 190 -3.898415 7 C py 45 2.338191 2 C py 191 -2.287680 7 C pz Vector 95 Occ=0.000000D+00 E= 1.853921D-01 MO Center= -2.4D-01, 9.0D-02, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 25.714260 13 C s 188 22.271963 7 C s 275 -20.467883 10 C s 101 -18.336735 4 C s 102 -10.416355 4 C px 43 -10.000185 2 C s 189 -9.703614 7 C px 278 -8.242378 10 C pz 365 -6.377038 13 C pz 103 4.885789 4 C py Vector 96 Occ=0.000000D+00 E= 1.889695D-01 MO Center= -3.4D-01, 4.8D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 38.167039 10 C s 101 26.122289 4 C s 188 -23.957095 7 C s 43 -17.983782 2 C s 362 -17.427639 13 C s 276 -6.578566 10 C px 103 5.296701 4 C py 44 -4.505355 2 C px 365 4.361516 13 C pz 45 4.065326 2 C py Vector 97 Occ=0.000000D+00 E= 2.035764D-01 MO Center= -1.5D+00, 4.4D-01, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 47.938456 4 C s 43 -28.008342 2 C s 188 -23.628646 7 C s 362 9.443628 13 C s 103 8.492946 4 C py 275 -6.249544 10 C s 45 6.067087 2 C py 278 -5.096986 10 C pz 102 5.054389 4 C px 190 -3.553926 7 C py Vector 98 Occ=0.000000D+00 E= 2.111248D-01 MO Center= -3.5D-01, 1.0D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.980468 4 C s 188 -8.725650 7 C s 43 -5.312249 2 C s 102 4.475821 4 C px 362 -4.419607 13 C s 189 4.230580 7 C px 39 -3.970520 2 C s 468 3.654715 17 H s 184 -3.416568 7 C s 358 -2.817556 13 C s Vector 99 Occ=0.000000D+00 E= 2.158531D-01 MO Center= 6.0D-01, -2.8D-01, 4.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 36.125536 10 C s 188 -23.582884 7 C s 362 -19.066129 13 C s 43 11.496794 2 C s 276 -5.479776 10 C px 103 -4.972269 4 C py 365 4.248308 13 C pz 191 -3.969611 7 C pz 277 -3.946733 10 C py 102 3.618716 4 C px Vector 100 Occ=0.000000D+00 E= 2.228643D-01 MO Center= -6.1D-01, 5.1D-01, -4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.928717 4 C s 188 -6.640068 7 C s 43 -6.577830 2 C s 102 2.736377 4 C px 189 2.631803 7 C px 271 -2.257131 10 C s 358 2.014146 13 C s 159 -1.818248 6 F s 45 1.760418 2 C py 97 -1.536812 4 C s Vector 101 Occ=0.000000D+00 E= 2.308590D-01 MO Center= 6.1D-01, -6.6D-02, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.853597 7 C s 275 -21.589886 10 C s 101 -11.413095 4 C s 191 6.305332 7 C pz 43 5.253835 2 C s 278 4.608381 10 C pz 271 -4.091866 10 C s 190 3.294948 7 C py 277 3.261539 10 C py 104 -2.726791 4 C pz Vector 102 Occ=0.000000D+00 E= 2.332074D-01 MO Center= -3.4D-01, 1.9D-01, 5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.112371 4 C s 188 -18.705704 7 C s 43 -13.646069 2 C s 189 5.484828 7 C px 102 4.827240 4 C px 362 4.100652 13 C s 358 3.407041 13 C s 45 3.099681 2 C py 275 -2.241309 10 C s 103 2.129113 4 C py Vector 103 Occ=0.000000D+00 E= 2.383869D-01 MO Center= -3.4D-01, -9.4D-02, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.214328 10 C s 188 9.662964 7 C s 362 -7.936018 13 C s 43 -7.617942 2 C s 97 -5.780757 4 C s 189 -5.253617 7 C px 101 -5.043948 4 C s 39 4.642100 2 C s 102 -3.217163 4 C px 103 2.733937 4 C py Vector 104 Occ=0.000000D+00 E= 2.446614D-01 MO Center= 3.2D-01, -1.6D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.950980 10 C s 362 -13.380753 13 C s 358 8.666859 13 C s 188 5.623385 7 C s 101 -5.013660 4 C s 365 4.009787 13 C pz 276 -3.747024 10 C px 189 -3.184546 7 C px 278 2.827113 10 C pz 420 -2.760680 15 F s Vector 105 Occ=0.000000D+00 E= 2.495796D-01 MO Center= -6.9D-02, 5.2D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.982864 4 C s 43 -7.886196 2 C s 275 -7.537972 10 C s 188 -6.364657 7 C s 358 -4.948097 13 C s 189 4.308991 7 C px 277 2.963444 10 C py 39 2.826417 2 C s 102 2.690983 4 C px 103 2.628014 4 C py Vector 106 Occ=0.000000D+00 E= 2.500638D-01 MO Center= 4.9D-02, 2.4D-01, 4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.638592 4 C s 43 -13.801262 2 C s 275 -11.519013 10 C s 188 8.403312 7 C s 103 3.936645 4 C py 45 3.347538 2 C py 97 -3.253779 4 C s 191 2.678325 7 C pz 276 2.494028 10 C px 278 2.300766 10 C pz Vector 107 Occ=0.000000D+00 E= 2.622963D-01 MO Center= 2.7D-02, -7.0D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.178538 4 C s 275 -7.584792 10 C s 43 -6.623813 2 C s 184 -6.250406 7 C s 358 5.773117 13 C s 188 -4.100913 7 C s 362 3.983103 13 C s 97 -3.191197 4 C s 246 2.621324 9 F s 189 2.380046 7 C px Vector 108 Occ=0.000000D+00 E= 2.697548D-01 MO Center= 2.6D-01, -3.0D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.674744 4 C s 188 -19.369243 7 C s 43 -18.358562 2 C s 275 8.903591 10 C s 362 -6.874159 13 C s 189 5.651792 7 C px 184 5.355914 7 C s 102 4.813978 4 C px 103 4.517312 4 C py 45 3.863424 2 C py Vector 109 Occ=0.000000D+00 E= 2.742179D-01 MO Center= 3.9D-01, 7.6D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.264975 7 C s 101 -19.135898 4 C s 275 -13.459277 10 C s 43 9.634292 2 C s 271 5.969786 10 C s 362 4.141001 13 C s 276 3.446782 10 C px 39 -3.286007 2 C s 190 2.750087 7 C py 467 -2.382386 17 H s Vector 110 Occ=0.000000D+00 E= 2.788175D-01 MO Center= -5.4D-02, -3.7D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 34.514063 10 C s 362 -18.641914 13 C s 101 -11.198980 4 C s 188 -5.567779 7 C s 365 5.366643 13 C pz 191 -5.135005 7 C pz 276 -4.907883 10 C px 189 -4.819256 7 C px 277 -4.288961 10 C py 358 3.774460 13 C s Vector 111 Occ=0.000000D+00 E= 2.924204D-01 MO Center= 1.9D-02, 3.5D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.365112 4 C s 188 -21.552277 7 C s 275 -14.056255 10 C s 189 8.886672 7 C px 39 -7.993459 2 C s 102 7.303345 4 C px 468 4.927796 17 H s 271 -4.809508 10 C s 44 4.192909 2 C px 362 3.653076 13 C s Vector 112 Occ=0.000000D+00 E= 3.026251D-01 MO Center= -4.3D-01, -3.9D-01, -6.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.888513 7 C s 275 -19.322682 10 C s 101 -9.362533 4 C s 191 6.742346 7 C pz 278 5.593529 10 C pz 362 -4.840811 13 C s 97 4.482493 4 C s 276 4.303127 10 C px 190 4.207406 7 C py 102 -3.268107 4 C px Vector 113 Occ=0.000000D+00 E= 3.070333D-01 MO Center= 1.2D-01, -2.9D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.755721 7 C s 101 15.113313 4 C s 275 -12.996880 10 C s 43 -8.782013 2 C s 97 5.133010 4 C s 191 5.121896 7 C pz 271 4.502946 10 C s 103 4.364708 4 C py 184 -4.271862 7 C s 278 3.456515 10 C pz Vector 114 Occ=0.000000D+00 E= 3.124210D-01 MO Center= 2.1D-01, -4.0D-01, -4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.902476 7 C s 275 -4.946473 10 C s 101 -4.216146 4 C s 184 3.922195 7 C s 189 -3.301039 7 C px 43 -3.028047 2 C s 191 2.793772 7 C pz 190 2.339239 7 C py 103 1.989343 4 C py 246 -1.968657 9 F s Vector 115 Occ=0.000000D+00 E= 3.148832D-01 MO Center= 3.9D-01, 2.8D-01, -7.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.523638 10 C s 101 -5.503677 4 C s 276 -4.046548 10 C px 358 3.402084 13 C s 188 -3.134205 7 C s 362 -2.920546 13 C s 39 -2.876965 2 C s 102 -2.347325 4 C px 104 -2.209677 4 C pz 190 -1.953351 7 C py Vector 116 Occ=0.000000D+00 E= 3.194436D-01 MO Center= 8.1D-01, 2.7D-01, 9.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.655992 10 C s 101 -8.233829 4 C s 362 -4.060993 13 C s 276 -3.776530 10 C px 188 3.059438 7 C s 184 -2.957321 7 C s 189 -2.965233 7 C px 391 -2.603928 14 F s 271 2.188334 10 C s 333 -2.138990 12 F s Vector 117 Occ=0.000000D+00 E= 3.260376D-01 MO Center= 5.9D-01, 2.7D-01, 1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -3.590054 13 C s 101 -3.400187 4 C s 44 3.267878 2 C px 184 -2.546247 7 C s 39 -2.199192 2 C s 468 2.169854 17 H s 275 1.954651 10 C s 97 1.874743 4 C s 188 -1.797353 7 C s 190 -1.757113 7 C py Vector 118 Occ=0.000000D+00 E= 3.293787D-01 MO Center= 3.5D-01, -3.4D-01, 8.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.616004 4 C s 188 4.699231 7 C s 362 -4.532593 13 C s 43 -4.089264 2 C s 278 2.614500 10 C pz 271 2.001767 10 C s 39 -1.959927 2 C s 275 -1.762868 10 C s 102 1.580754 4 C px 363 -1.511029 13 C px Vector 119 Occ=0.000000D+00 E= 3.336529D-01 MO Center= 4.5D-01, 1.5D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.781802 4 C s 362 -8.891446 13 C s 278 6.803977 10 C pz 102 4.430539 4 C px 43 -3.218340 2 C s 189 2.988507 7 C px 97 2.921390 4 C s 159 -2.377872 6 F s 271 -2.337276 10 C s 190 2.311337 7 C py Vector 120 Occ=0.000000D+00 E= 3.407975D-01 MO Center= -2.4D-01, -3.1D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.013468 13 C s 275 -12.638611 10 C s 101 6.859066 4 C s 188 -5.954739 7 C s 278 -3.988346 10 C pz 102 3.604380 4 C px 277 3.240245 10 C py 365 -2.920683 13 C pz 304 2.396421 11 F s 44 -2.059264 2 C px Vector 121 Occ=0.000000D+00 E= 3.504211D-01 MO Center= -1.7D-01, -5.1D-01, -6.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.291664 2 C s 101 -8.380978 4 C s 275 -6.334896 10 C s 188 3.330875 7 C s 103 -2.669877 4 C py 39 2.433360 2 C s 102 2.115789 4 C px 45 -1.742945 2 C py 191 1.708069 7 C pz 184 -1.635209 7 C s Vector 122 Occ=0.000000D+00 E= 3.539846D-01 MO Center= -2.6D-01, 7.7D-01, -6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.448474 2 C s 362 -2.845576 13 C s 271 2.746804 10 C s 191 -2.418630 7 C pz 44 2.351524 2 C px 101 -2.310216 4 C s 190 2.134897 7 C py 102 -1.933367 4 C px 449 1.890239 16 F s 278 1.856633 10 C pz Vector 123 Occ=0.000000D+00 E= 3.547909D-01 MO Center= -3.3D-01, 2.0D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.611925 13 C s 43 -3.175201 2 C s 102 -3.008179 4 C px 14 2.716898 1 F s 188 2.575465 7 C s 97 2.549558 4 C s 104 -2.538464 4 C pz 278 -2.161974 10 C pz 468 -2.167325 17 H s 44 -2.082310 2 C px Vector 124 Occ=0.000000D+00 E= 3.615090D-01 MO Center= -3.7D-02, -3.7D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.175958 7 C pz 43 3.637489 2 C s 189 3.467709 7 C px 101 -2.464661 4 C s 104 -2.444084 4 C pz 278 -2.423545 10 C pz 333 -2.197025 12 F s 103 -2.168226 4 C py 276 -2.087984 10 C px 39 -2.014266 2 C s Vector 125 Occ=0.000000D+00 E= 3.664240D-01 MO Center= -2.4D-01, -4.1D-01, -4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.011927 10 C s 101 5.110687 4 C s 102 -4.297245 4 C px 362 -4.171883 13 C s 43 -4.070206 2 C s 188 -4.074584 7 C s 278 3.667217 10 C pz 190 -3.191566 7 C py 103 2.787636 4 C py 189 2.685027 7 C px Vector 126 Occ=0.000000D+00 E= 3.709716D-01 MO Center= 2.5D-02, 1.1D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.723723 4 C s 43 -9.306582 2 C s 97 5.377722 4 C s 39 -4.962267 2 C s 103 4.630757 4 C py 277 4.640318 10 C py 278 4.189457 10 C pz 362 -3.798001 13 C s 364 -3.247999 13 C py 189 3.088368 7 C px Vector 127 Occ=0.000000D+00 E= 3.755909D-01 MO Center= -8.7D-01, 4.5D-01, -7.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 10.548932 13 C s 275 -9.117989 10 C s 43 -7.783993 2 C s 468 4.252527 17 H s 365 -3.236143 13 C pz 184 3.141283 7 C s 101 3.117534 4 C s 97 -2.781853 4 C s 44 2.324967 2 C px 190 2.304559 7 C py Vector 128 Occ=0.000000D+00 E= 3.816563D-01 MO Center= 8.1D-02, 1.8D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.432871 10 C s 362 -6.828845 13 C s 276 -5.853080 10 C px 104 5.146294 4 C pz 101 4.749794 4 C s 43 -4.296438 2 C s 184 -3.929443 7 C s 189 3.895444 7 C px 271 3.173316 10 C s 188 -3.028865 7 C s Vector 129 Occ=0.000000D+00 E= 3.861608D-01 MO Center= -1.6D-01, 3.5D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.243199 2 C s 362 -7.351973 13 C s 189 5.948509 7 C px 275 4.669955 10 C s 104 -4.617298 4 C pz 101 -4.491800 4 C s 103 -4.289235 4 C py 278 4.154993 10 C pz 39 3.578082 2 C s 14 -2.820317 1 F s Vector 130 Occ=0.000000D+00 E= 3.924203D-01 MO Center= -4.8D-01, 3.3D-01, 7.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.303167 4 C s 43 -18.013311 2 C s 275 -8.761098 10 C s 358 -3.878845 13 C s 271 3.681665 10 C s 189 3.597935 7 C px 420 3.526299 15 F s 102 3.460713 4 C px 45 2.799511 2 C py 362 -2.771256 13 C s Vector 131 Occ=0.000000D+00 E= 4.028696D-01 MO Center= 3.9D-02, -3.1D-01, -3.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.038563 7 C s 43 -18.194431 2 C s 362 -12.998847 13 C s 189 -6.649257 7 C px 102 -6.492815 4 C px 103 6.399761 4 C py 191 5.673026 7 C pz 101 -5.405830 4 C s 275 -3.819410 10 C s 45 3.580443 2 C py Vector 132 Occ=0.000000D+00 E= 4.063636D-01 MO Center= -5.2D-02, 8.3D-03, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 22.198601 10 C s 188 -14.961411 7 C s 189 -12.210136 7 C px 278 -11.294156 10 C pz 190 -8.208000 7 C py 43 -7.804173 2 C s 103 6.565363 4 C py 101 -5.796640 4 C s 191 -5.558889 7 C pz 102 -3.712237 4 C px Vector 133 Occ=0.000000D+00 E= 4.133940D-01 MO Center= 3.7D-02, 2.5D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 43.274919 7 C s 101 -33.438423 4 C s 275 -27.636950 10 C s 43 20.686696 2 C s 362 8.266411 13 C s 191 7.125832 7 C pz 276 4.440675 10 C px 45 -4.238651 2 C py 104 -4.023882 4 C pz 190 3.878856 7 C py Vector 134 Occ=0.000000D+00 E= 4.170569D-01 MO Center= 6.1D-02, 1.1D-01, -5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 46.381193 4 C s 188 -25.300298 7 C s 275 -16.591317 10 C s 43 -14.090964 2 C s 362 13.881396 13 C s 189 7.518357 7 C px 278 -6.244302 10 C pz 102 6.068946 4 C px 103 6.000582 4 C py 277 4.933199 10 C py Vector 135 Occ=0.000000D+00 E= 4.221227D-01 MO Center= 3.3D-01, -4.2D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 29.889789 7 C s 101 -26.274449 4 C s 43 10.270976 2 C s 275 -8.916924 10 C s 271 6.691389 10 C s 190 6.133292 7 C py 103 -5.244913 4 C py 184 -4.351269 7 C s 304 -4.285025 11 F s 189 -3.717355 7 C px Vector 136 Occ=0.000000D+00 E= 4.284225D-01 MO Center= 2.4D-01, -1.1D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 36.022012 7 C s 101 -30.440619 4 C s 275 -17.391993 10 C s 43 10.570300 2 C s 278 6.379827 10 C pz 276 5.234142 10 C px 102 -5.196824 4 C px 358 -4.648713 13 C s 362 -4.596151 13 C s 449 4.570054 16 F s Vector 137 Occ=0.000000D+00 E= 4.399407D-01 MO Center= 4.1D-01, -2.9D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 59.767919 7 C s 275 -56.750341 10 C s 362 33.265459 13 C s 101 -21.188378 4 C s 43 -14.628168 2 C s 102 -12.615428 4 C px 276 9.501793 10 C px 189 -9.348145 7 C px 103 7.876195 4 C py 365 -7.554423 13 C pz Vector 138 Occ=0.000000D+00 E= 4.426756D-01 MO Center= -5.2D-01, -3.8D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.952911 4 C s 275 -20.121827 10 C s 189 8.013074 7 C px 188 -7.772018 7 C s 43 -7.258097 2 C s 102 5.800192 4 C px 184 5.795820 7 C s 97 -5.545912 4 C s 103 3.962369 4 C py 191 3.878254 7 C pz Vector 139 Occ=0.000000D+00 E= 4.507774D-01 MO Center= 1.5D-01, 4.5D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 50.035524 10 C s 188 -26.541401 7 C s 362 -22.745449 13 C s 43 11.170687 2 C s 101 -9.548595 4 C s 191 -7.691087 7 C pz 276 -5.892070 10 C px 365 5.173553 13 C pz 277 -5.008034 10 C py 304 -3.701347 11 F s Vector 140 Occ=0.000000D+00 E= 4.613183D-01 MO Center= 2.8D-01, -9.3D-02, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 53.986291 10 C s 188 -37.678511 7 C s 43 -17.236067 2 C s 191 -12.092318 7 C pz 101 10.969404 4 C s 189 -9.924895 7 C px 278 -9.047450 10 C pz 276 -7.881774 10 C px 103 6.101109 4 C py 277 -5.699178 10 C py Vector 141 Occ=0.000000D+00 E= 4.657353D-01 MO Center= -4.8D-02, 9.5D-02, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 26.256496 10 C s 101 21.588676 4 C s 362 -17.616239 13 C s 188 -15.266088 7 C s 184 -9.988363 7 C s 43 -7.469533 2 C s 102 4.863508 4 C px 358 4.734819 13 C s 276 -4.233080 10 C px 72 -4.042943 3 F s Vector 142 Occ=0.000000D+00 E= 4.788777D-01 MO Center= -1.3D-01, -1.6D-01, -9.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.026769 7 C s 275 13.696441 10 C s 101 -10.596397 4 C s 97 -10.047067 4 C s 184 7.982024 7 C s 362 -6.792408 13 C s 246 -6.461616 9 F s 43 -5.828462 2 C s 102 -5.088004 4 C px 189 -4.979669 7 C px Vector 143 Occ=0.000000D+00 E= 4.893819D-01 MO Center= 6.5D-01, -2.1D-01, 6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 28.314767 13 C s 275 -26.910114 10 C s 188 -24.823264 7 C s 101 18.503389 4 C s 278 -10.137032 10 C pz 97 8.132593 4 C s 184 -7.694649 7 C s 217 6.243300 8 F s 365 -6.272828 13 C pz 190 -5.972452 7 C py Vector 144 Occ=0.000000D+00 E= 5.009076D-01 MO Center= -4.7D-01, 1.9D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 52.809529 4 C s 43 -36.209069 2 C s 275 14.342139 10 C s 362 -13.480196 13 C s 184 -11.821076 7 C s 103 10.607219 4 C py 39 -9.727270 2 C s 188 -7.909344 7 C s 45 7.137020 2 C py 130 -5.998232 5 F s Vector 145 Occ=0.000000D+00 E= 5.079372D-01 MO Center= -3.3D-01, 2.8D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 31.716727 10 C s 188 -19.242515 7 C s 101 18.333520 4 C s 362 -12.594819 13 C s 97 10.009283 4 C s 43 -7.493620 2 C s 333 -6.666236 12 F s 130 -5.969016 5 F s 276 -5.115699 10 C px 277 -4.303076 10 C py Vector 146 Occ=0.000000D+00 E= 5.221869D-01 MO Center= 4.0D-01, -1.6D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.193249 7 C s 362 -18.014826 13 C s 271 -11.934755 10 C s 43 -7.082628 2 C s 217 -7.100075 8 F s 278 5.898484 10 C pz 97 -5.851618 4 C s 190 5.346142 7 C py 101 -5.218228 4 C s 189 -5.221964 7 C px Vector 147 Occ=0.000000D+00 E= 5.243998D-01 MO Center= 4.1D-02, 4.5D-02, -8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.782397 4 C s 271 19.222710 10 C s 188 -18.769992 7 C s 184 -9.952574 7 C s 43 -9.048183 2 C s 362 7.840803 13 C s 39 -6.905559 2 C s 275 -6.888016 10 C s 358 -5.158442 13 C s 246 4.917189 9 F s Vector 148 Occ=0.000000D+00 E= 5.551157D-01 MO Center= -6.1D-01, 1.1D-01, -2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 46.070063 4 C s 43 -28.794294 2 C s 275 -19.495391 10 C s 358 16.540549 13 C s 39 -10.944813 2 C s 103 7.983044 4 C py 362 7.057072 13 C s 45 5.704140 2 C py 449 -5.583757 16 F s 188 -5.535864 7 C s Vector 149 Occ=0.000000D+00 E= 5.681810D-01 MO Center= -6.2D-01, 4.5D-01, -2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.313509 4 C s 184 13.062903 7 C s 43 -8.408202 2 C s 275 -7.716120 10 C s 39 -6.899698 2 C s 274 6.004931 10 C pz 358 -5.500697 13 C s 97 4.781870 4 C s 42 3.458956 2 C pz 100 -2.970969 4 C pz Vector 150 Occ=0.000000D+00 E= 5.756007D-01 MO Center= -1.4D+00, 7.2D-01, -6.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.281403 4 C s 188 -14.078633 7 C s 43 -12.439076 2 C s 275 9.182664 10 C s 358 -8.358430 13 C s 362 -7.419579 13 C s 97 5.878999 4 C s 467 5.406975 17 H s 271 4.060408 10 C s 40 3.280694 2 C px Vector 151 Occ=0.000000D+00 E= 5.931954D-01 MO Center= -1.2D+00, 1.7D-01, -7.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 25.483365 4 C s 43 -14.296125 2 C s 39 7.314534 2 C s 188 -4.891158 7 C s 184 -4.758417 7 C s 97 -4.244552 4 C s 98 4.249833 4 C px 275 -3.868939 10 C s 103 3.616508 4 C py 102 3.528850 4 C px Vector 152 Occ=0.000000D+00 E= 6.157223D-01 MO Center= -8.3D-01, 5.7D-01, -6.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.260785 7 C s 184 -15.389749 7 C s 362 -9.875605 13 C s 39 -7.491811 2 C s 97 7.481591 4 C s 275 6.460500 10 C s 98 6.034812 4 C px 101 -5.930389 4 C s 43 -4.590188 2 C s 41 -4.558460 2 C py Vector 153 Occ=0.000000D+00 E= 6.274991D-01 MO Center= 1.7D-01, -3.3D-01, 7.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 18.627874 10 C s 275 17.605833 10 C s 184 -12.666562 7 C s 358 11.203071 13 C s 43 -6.725412 2 C s 361 5.436062 13 C pz 97 -4.946330 4 C s 420 -4.726748 15 F s 273 -4.500946 10 C py 449 -4.513183 16 F s Vector 154 Occ=0.000000D+00 E= 6.340127D-01 MO Center= -5.9D-01, 3.8D-01, 1.3D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.772626 4 C s 188 -17.303182 7 C s 101 8.696560 4 C s 184 -6.984704 7 C s 358 -6.237865 13 C s 43 5.380107 2 C s 93 -4.958232 4 C s 391 4.783100 14 F s 189 4.005892 7 C px 14 -3.552379 1 F s Vector 155 Occ=0.000000D+00 E= 6.411341D-01 MO Center= 2.4D-01, -5.4D-01, 1.0D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.692737 13 C s 101 -8.544561 4 C s 97 7.763927 4 C s 39 7.614952 2 C s 275 6.584041 10 C s 354 -5.621276 13 C s 43 5.539276 2 C s 420 -5.025432 15 F s 99 -3.751656 4 C py 449 -3.562566 16 F s Vector 156 Occ=0.000000D+00 E= 6.501816D-01 MO Center= 3.2D-01, 6.9D-02, 9.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 14.081919 13 C s 97 12.189291 4 C s 101 -9.936044 4 C s 271 -8.693738 10 C s 184 -8.280903 7 C s 275 7.784257 10 C s 274 -6.456314 10 C pz 185 -5.678921 7 C px 43 5.390385 2 C s 362 -5.305648 13 C s Vector 157 Occ=0.000000D+00 E= 6.553977D-01 MO Center= 1.1D-01, -3.5D-01, -2.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.315892 7 C s 188 6.554575 7 C s 275 6.144299 10 C s 362 -4.570479 13 C s 358 4.418899 13 C s 189 -4.302238 7 C px 43 -4.083585 2 C s 72 3.642209 3 F s 130 -3.552721 5 F s 246 -3.486877 9 F s Vector 158 Occ=0.000000D+00 E= 6.714859D-01 MO Center= 5.1D-01, -2.7D-01, -3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.698224 7 C s 275 14.207944 10 C s 188 -13.235117 7 C s 101 11.889857 4 C s 358 8.590787 13 C s 43 -7.722850 2 C s 246 -6.601259 9 F s 362 -6.445417 13 C s 271 -6.288727 10 C s 180 -6.025426 7 C s Vector 159 Occ=0.000000D+00 E= 6.784025D-01 MO Center= -4.3D-01, 5.2D-01, -4.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 19.538757 10 C s 39 13.153709 2 C s 101 -12.662567 4 C s 43 6.661336 2 C s 188 6.382001 7 C s 358 -6.069744 13 C s 14 -5.921114 1 F s 97 -5.586033 4 C s 267 -5.274948 10 C s 304 -5.248213 11 F s Vector 160 Occ=0.000000D+00 E= 6.886144D-01 MO Center= -1.2D-01, 4.1D-01, -4.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.773836 2 C s 275 17.040751 10 C s 358 15.377742 13 C s 101 12.916421 4 C s 362 -9.515548 13 C s 184 8.175354 7 C s 271 -7.618398 10 C s 72 -6.795648 3 F s 97 -6.722322 4 C s 43 -5.945391 2 C s Vector 161 Occ=0.000000D+00 E= 6.974316D-01 MO Center= 1.4D-01, -3.4D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 31.105949 7 C s 97 22.805686 4 C s 271 21.198032 10 C s 184 -12.121111 7 C s 358 -10.424593 13 C s 362 -8.450240 13 C s 304 -7.666885 11 F s 39 -7.609761 2 C s 333 -7.581099 12 F s 159 -6.929951 6 F s Vector 162 Occ=0.000000D+00 E= 7.118315D-01 MO Center= -4.1D-01, 2.2D-01, 1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.126001 4 C s 358 -16.120897 13 C s 275 -11.393146 10 C s 43 -10.836174 2 C s 271 6.187157 10 C s 420 5.241664 15 F s 39 5.203678 2 C s 159 -5.197497 6 F s 103 4.832016 4 C py 97 4.116187 4 C s Vector 163 Occ=0.000000D+00 E= 7.286737D-01 MO Center= 1.7D-01, -1.5D-01, -1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.494170 4 C s 275 15.506190 10 C s 271 -14.243337 10 C s 362 -9.519867 13 C s 39 -8.315262 2 C s 188 -6.210984 7 C s 333 5.738511 12 F s 43 4.491114 2 C s 184 4.250813 7 C s 217 -4.209733 8 F s Vector 164 Occ=0.000000D+00 E= 7.525896D-01 MO Center= 3.8D-01, -1.4D-01, 6.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.150255 7 C s 275 -19.687870 10 C s 39 13.416917 2 C s 101 -13.000857 4 C s 43 7.669176 2 C s 184 -7.162554 7 C s 360 5.352808 13 C py 391 4.960252 14 F s 271 -4.794767 10 C s 246 4.389719 9 F s Vector 165 Occ=0.000000D+00 E= 7.666917D-01 MO Center= -2.9D-01, -1.4D-01, -3.5D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.238958 7 C s 39 -16.712409 2 C s 101 15.847803 4 C s 188 -12.625864 7 C s 358 -11.987785 13 C s 275 11.913720 10 C s 43 -7.974976 2 C s 180 -5.388133 7 C s 217 -5.214234 8 F s 246 -4.706727 9 F s Vector 166 Occ=0.000000D+00 E= 7.878613D-01 MO Center= -9.3D-01, 5.5D-01, -4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 17.415563 13 C s 39 -12.986078 2 C s 271 -12.793595 10 C s 188 11.412591 7 C s 275 -11.212492 10 C s 97 8.949714 4 C s 101 -8.224976 4 C s 184 7.199532 7 C s 14 6.075370 1 F s 362 5.841496 13 C s Vector 167 Occ=0.000000D+00 E= 8.006167D-01 MO Center= -3.0D-01, 2.3D-01, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.143663 4 C s 271 -20.530071 10 C s 39 -19.487350 2 C s 358 16.271786 13 C s 275 8.710358 10 C s 93 -5.641178 4 C s 99 4.877042 4 C py 184 -4.587904 7 C s 267 4.494207 10 C s 362 -4.503403 13 C s Vector 168 Occ=0.000000D+00 E= 8.085200D-01 MO Center= 5.6D-01, 1.0D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.205562 2 C s 271 7.626843 10 C s 275 5.724305 10 C s 362 -4.905219 13 C s 14 -4.165050 1 F s 184 -4.167928 7 C s 35 -3.996089 2 C s 186 -3.854374 7 C py 101 3.195294 4 C s 449 2.960127 16 F s Vector 169 Occ=0.000000D+00 E= 8.265981D-01 MO Center= -9.3D-02, -4.7D-01, 3.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 25.730348 7 C s 271 -14.874860 10 C s 97 -10.075441 4 C s 101 -8.309877 4 C s 43 7.957590 2 C s 180 -5.565170 7 C s 187 5.371978 7 C pz 449 4.823731 16 F s 358 -4.685613 13 C s 359 4.677299 13 C px Vector 170 Occ=0.000000D+00 E= 8.898128D-01 MO Center= -2.9D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.480170 4 C s 275 -6.418934 10 C s 188 -3.929013 7 C s 130 -3.755306 5 F s 185 -3.770111 7 C px 189 3.298600 7 C px 102 3.002181 4 C px 333 2.939722 12 F s 100 2.851155 4 C pz 273 -2.710941 10 C py Vector 171 Occ=0.000000D+00 E= 9.162034D-01 MO Center= -2.9D-01, 1.2D-01, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.995278 10 C s 97 -11.362807 4 C s 186 -7.708327 7 C py 358 -6.654287 13 C s 39 5.886918 2 C s 100 -5.864204 4 C pz 246 4.907622 9 F s 273 4.902731 10 C py 130 4.421467 5 F s 217 -4.286054 8 F s Vector 172 Occ=0.000000D+00 E= 9.754575D-01 MO Center= -5.3D-01, 2.4D-01, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.875271 2 C s 275 6.253513 10 C s 271 5.674648 10 C s 40 4.589304 2 C px 101 4.388485 4 C s 362 -4.157331 13 C s 98 -3.606421 4 C px 188 -3.398355 7 C s 333 -3.361847 12 F s 273 3.194961 10 C py Vector 173 Occ=0.000000D+00 E= 9.856649D-01 MO Center= -4.7D-01, 2.6D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.272014 7 C s 275 -5.778815 10 C s 358 -5.710223 13 C s 271 5.340264 10 C s 362 3.236469 13 C s 304 -3.022829 11 F s 100 -2.679618 4 C pz 187 2.407672 7 C pz 184 -2.363752 7 C s 39 2.234400 2 C s Vector 174 Occ=0.000000D+00 E= 1.002440D+00 MO Center= -7.7D-01, 2.5D-01, -6.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.050737 10 C s 101 4.358475 4 C s 362 -4.306504 13 C s 100 4.174310 4 C pz 159 3.875268 6 F s 188 -3.851421 7 C s 186 -3.482901 7 C py 97 2.977679 4 C s 99 2.340903 4 C py 43 -2.316595 2 C s Vector 175 Occ=0.000000D+00 E= 1.027109D+00 MO Center= 1.5D-01, -8.1D-02, 2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.809643 2 C s 358 -7.671083 13 C s 97 -6.970245 4 C s 272 -5.959511 10 C px 271 5.011871 10 C s 275 3.801969 10 C s 99 -3.606566 4 C py 362 -3.408822 13 C s 359 3.234998 13 C px 304 2.848256 11 F s Vector 176 Occ=0.000000D+00 E= 1.032354D+00 MO Center= -4.1D-01, 2.3D-01, -6.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.147726 7 C s 184 7.192559 7 C s 362 -6.350186 13 C s 101 -6.057035 4 C s 97 -5.447979 4 C s 358 -4.088737 13 C s 185 -3.699658 7 C px 98 -3.522073 4 C px 275 3.512257 10 C s 272 3.120839 10 C px Vector 177 Occ=0.000000D+00 E= 1.060507D+00 MO Center= 1.1D-02, 2.8D-03, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.304225 2 C s 101 -6.402316 4 C s 185 -4.761645 7 C px 360 4.123606 13 C py 97 -3.962639 4 C s 186 -3.671378 7 C py 275 3.367962 10 C s 246 3.261382 9 F s 274 -3.272860 10 C pz 420 -3.276306 15 F s Vector 178 Occ=0.000000D+00 E= 1.083397D+00 MO Center= -7.9D-01, 3.7D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.860606 7 C s 101 10.508186 4 C s 184 -6.711376 7 C s 97 4.796380 4 C s 100 4.474886 4 C pz 273 3.827255 10 C py 39 -3.601838 2 C s 43 -3.421602 2 C s 362 3.332846 13 C s 42 -3.258229 2 C pz Vector 179 Occ=0.000000D+00 E= 1.115491D+00 MO Center= -5.3D-01, 1.0D-01, -7.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.148894 7 C s 271 -7.666647 10 C s 275 -6.253505 10 C s 188 4.574477 7 C s 358 4.490178 13 C s 97 -3.758643 4 C s 359 -3.768395 13 C px 101 -3.737112 4 C s 449 -3.659398 16 F s 272 3.305276 10 C px Vector 180 Occ=0.000000D+00 E= 1.136859D+00 MO Center= 3.8D-02, 6.0D-02, 7.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.866447 4 C s 275 -9.242856 10 C s 97 8.613630 4 C s 271 -6.741989 10 C s 43 -5.507701 2 C s 39 -5.318531 2 C s 186 -4.646234 7 C py 99 4.001468 4 C py 217 -3.402260 8 F s 41 3.115147 2 C py Vector 181 Occ=0.000000D+00 E= 1.149711D+00 MO Center= -5.1D-01, 1.2D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 4.015132 7 C pz 42 -3.354247 2 C pz 275 -3.117625 10 C s 72 -2.785200 3 F s 360 -2.790675 13 C py 246 2.543221 9 F s 43 2.498788 2 C s 39 2.267960 2 C s 391 -2.254448 14 F s 449 2.257989 16 F s Vector 182 Occ=0.000000D+00 E= 1.183591D+00 MO Center= -4.7D-01, 2.6D-01, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.123177 10 C s 188 10.568637 7 C s 358 6.643602 13 C s 184 5.875950 7 C s 101 -4.891541 4 C s 361 -4.312821 13 C pz 272 3.655514 10 C px 275 -3.246821 10 C s 97 -2.876438 4 C s 185 -2.693300 7 C px Vector 183 Occ=0.000000D+00 E= 1.194831D+00 MO Center= -6.7D-01, 3.9D-01, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.813098 4 C s 271 6.997582 10 C s 188 -6.225611 7 C s 184 -5.047055 7 C s 42 -4.244461 2 C pz 358 -4.177016 13 C s 43 -3.972663 2 C s 14 3.699309 1 F s 361 3.454143 13 C pz 273 -3.265535 10 C py Vector 184 Occ=0.000000D+00 E= 1.207011D+00 MO Center= -2.6D-01, 5.3D-02, -6.0D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.935600 7 C s 271 -6.469402 10 C s 188 4.229432 7 C s 97 -4.126449 4 C s 358 3.780517 13 C s 39 3.523190 2 C s 187 3.189314 7 C pz 361 -2.312207 13 C pz 41 -2.299217 2 C py 185 2.034431 7 C px Vector 185 Occ=0.000000D+00 E= 1.221345D+00 MO Center= -7.4D-01, 4.7D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.991308 2 C py 39 -4.946386 2 C s 98 -4.009207 4 C px 271 -3.989655 10 C s 99 2.775155 4 C py 184 2.778207 7 C s 10 -2.383356 1 F s 359 2.266410 13 C px 186 2.055028 7 C py 126 -1.913340 5 F s Vector 186 Occ=0.000000D+00 E= 1.244563D+00 MO Center= -5.7D-02, -1.5D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 8.016784 13 C s 39 6.051699 2 C s 271 -5.250617 10 C s 361 -4.594343 13 C pz 184 4.458994 7 C s 274 -3.981913 10 C pz 43 3.687467 2 C s 99 -3.008016 4 C py 372 -2.522553 13 C dxx 354 -2.267860 13 C s Vector 187 Occ=0.000000D+00 E= 1.255390D+00 MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.071268 13 C s 449 -3.034624 16 F s 98 2.889380 4 C px 101 -2.531555 4 C s 39 2.481940 2 C s 275 2.077454 10 C s 359 -2.076953 13 C px 304 2.053029 11 F s 274 -2.038603 10 C pz 271 -1.940158 10 C s Vector 188 Occ=0.000000D+00 E= 1.260628D+00 MO Center= 4.4D-02, 8.7D-02, 7.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.429070 4 C s 184 -5.502283 7 C s 188 3.850544 7 C s 101 -3.596317 4 C s 333 -3.162638 12 F s 273 2.814584 10 C py 39 -2.726870 2 C s 180 2.534830 7 C s 14 2.515410 1 F s 391 2.469170 14 F s Vector 189 Occ=0.000000D+00 E= 1.265104D+00 MO Center= 9.8D-02, 3.2D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.262060 7 C s 271 -13.091928 10 C s 97 -7.375748 4 C s 101 5.019053 4 C s 267 4.565820 10 C s 288 3.675967 10 C dyy 180 -3.550507 7 C s 14 3.233475 1 F s 329 -3.094148 12 F s 42 -2.925324 2 C pz Vector 190 Occ=0.000000D+00 E= 1.285527D+00 MO Center= -9.6D-02, -1.6D-01, -4.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.261332 7 C s 97 3.989980 4 C s 43 3.496244 2 C s 14 3.182730 1 F s 39 -2.681757 2 C s 304 -2.431115 11 F s 242 -2.377409 9 F s 180 2.192769 7 C s 101 -2.141566 4 C s 159 -2.024336 6 F s Vector 191 Occ=0.000000D+00 E= 1.293838D+00 MO Center= 3.8D-02, -8.1D-02, -4.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.947293 4 C s 275 4.631072 10 C s 97 -3.799535 4 C s 362 -3.360501 13 C s 188 -3.210058 7 C s 72 -2.849675 3 F s 159 -2.532469 6 F s 100 -2.213714 4 C pz 272 -2.065031 10 C px 42 -1.987589 2 C pz Vector 192 Occ=0.000000D+00 E= 1.297994D+00 MO Center= 6.6D-01, 1.2D-01, 7.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.541257 10 C s 43 -5.804326 2 C s 101 5.147714 4 C s 362 -4.980422 13 C s 420 3.272166 15 F s 184 -2.458846 7 C s 217 -2.338196 8 F s 186 -2.282364 7 C py 97 -2.212740 4 C s 188 -2.210078 7 C s Vector 193 Occ=0.000000D+00 E= 1.308778D+00 MO Center= 1.8D-01, -2.1D-01, -9.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.585761 10 C s 391 2.509058 14 F s 72 2.380183 3 F s 101 2.204616 4 C s 98 -2.074116 4 C px 185 -1.940850 7 C px 449 -1.804223 16 F s 97 1.732404 4 C s 242 1.719253 9 F s 199 -1.656464 7 C dxy Vector 194 Occ=0.000000D+00 E= 1.313845D+00 MO Center= 3.6D-01, -6.9D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.613930 10 C s 362 -8.503110 13 C s 43 -4.880971 2 C s 358 4.410840 13 C s 184 -3.742003 7 C s 101 3.502865 4 C s 246 -3.203673 9 F s 271 -3.054481 10 C s 203 2.386551 7 C dzz 188 2.374125 7 C s Vector 195 Occ=0.000000D+00 E= 1.321456D+00 MO Center= -2.6D-01, 5.4D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.775255 10 C s 97 -4.431587 4 C s 188 -4.447965 7 C s 43 4.090596 2 C s 358 -3.919049 13 C s 101 -3.203085 4 C s 329 -3.146853 12 F s 184 2.695234 7 C s 274 2.281893 10 C pz 362 2.177076 13 C s Vector 196 Occ=0.000000D+00 E= 1.323642D+00 MO Center= 1.5D-02, -3.3D-01, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.854851 7 C s 98 3.696379 4 C px 217 -3.395049 8 F s 39 3.359270 2 C s 185 3.314145 7 C px 184 -3.040816 7 C s 274 2.368578 10 C pz 420 -2.064369 15 F s 187 1.952954 7 C pz 186 -1.878321 7 C py Vector 197 Occ=0.000000D+00 E= 1.331431D+00 MO Center= 1.1D-01, 2.5D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.381344 2 C s 101 -9.015040 4 C s 39 -3.316323 2 C s 184 2.862256 7 C s 159 2.766916 6 F s 275 2.736285 10 C s 271 -2.670496 10 C s 188 -2.653352 7 C s 103 -2.474090 4 C py 97 -2.350125 4 C s Vector 198 Occ=0.000000D+00 E= 1.341069D+00 MO Center= 3.6D-01, -8.7D-02, 4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.612346 4 C s 184 9.423463 7 C s 188 -9.294314 7 C s 43 -5.405138 2 C s 97 -4.671950 4 C s 358 -4.422333 13 C s 362 4.235075 13 C s 180 -2.365093 7 C s 187 2.317676 7 C pz 274 2.201860 10 C pz Vector 199 Occ=0.000000D+00 E= 1.343783D+00 MO Center= -3.1D-01, 1.5D-01, 9.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.652891 4 C s 362 7.643797 13 C s 39 -5.920227 2 C s 271 -4.848955 10 C s 449 -4.244337 16 F s 275 -3.291651 10 C s 184 -3.275010 7 C s 358 3.153138 13 C s 185 3.070514 7 C px 93 -3.041865 4 C s Vector 200 Occ=0.000000D+00 E= 1.348987D+00 MO Center= -5.3D-01, -9.3D-02, -5.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.425628 10 C s 275 -7.084621 10 C s 101 4.625340 4 C s 188 3.522297 7 C s 184 -3.412595 7 C s 242 2.383786 9 F s 43 -2.336452 2 C s 267 -2.194155 10 C s 97 -2.132585 4 C s 159 -2.059860 6 F s Vector 201 Occ=0.000000D+00 E= 1.354015D+00 MO Center= 6.0D-02, 1.6D-01, 1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.433832 7 C s 184 -6.851272 7 C s 275 -4.511166 10 C s 362 -4.001951 13 C s 271 3.961280 10 C s 274 -3.386229 10 C pz 97 2.964927 4 C s 43 -2.939087 2 C s 278 2.939553 10 C pz 187 -2.636647 7 C pz Vector 202 Occ=0.000000D+00 E= 1.359186D+00 MO Center= -1.6D-01, -4.8D-01, 1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.844439 7 C s 362 -6.977893 13 C s 101 -4.685527 4 C s 39 4.504922 2 C s 213 3.451467 8 F s 217 -3.296012 8 F s 271 3.306189 10 C s 43 3.132233 2 C s 191 2.793122 7 C pz 391 2.466788 14 F s Vector 203 Occ=0.000000D+00 E= 1.364607D+00 MO Center= 1.5D-01, 1.2D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.369441 2 C s 101 -9.847850 4 C s 362 -9.752581 13 C s 275 8.057891 10 C s 103 -4.653473 4 C py 278 3.624702 10 C pz 45 -2.936848 2 C py 391 2.918845 14 F s 387 -2.800494 14 F s 188 -2.604252 7 C s Vector 204 Occ=0.000000D+00 E= 1.372011D+00 MO Center= 1.1D-01, 1.4D-01, -6.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.491866 4 C s 188 -10.413563 7 C s 275 8.616874 10 C s 43 -7.421663 2 C s 362 -7.183730 13 C s 97 -4.455533 4 C s 184 4.457628 7 C s 39 -3.951296 2 C s 271 -3.587020 10 C s 189 3.246461 7 C px Vector 205 Occ=0.000000D+00 E= 1.377197D+00 MO Center= 3.6D-01, 2.6D-02, 4.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 20.509522 10 C s 188 -8.145423 7 C s 101 -7.602345 4 C s 189 -4.290932 7 C px 271 -4.307683 10 C s 191 -3.662473 7 C pz 276 -3.303840 10 C px 278 -2.867697 10 C pz 97 2.835877 4 C s 362 -2.528587 13 C s Vector 206 Occ=0.000000D+00 E= 1.382848D+00 MO Center= 5.2D-01, -2.2D-01, 4.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.488852 10 C s 188 -8.713644 7 C s 362 -6.262733 13 C s 43 5.794983 2 C s 300 3.587103 11 F s 358 -3.481090 13 C s 97 -2.595800 4 C s 272 -2.274773 10 C px 271 -2.146581 10 C s 387 2.088207 14 F s Vector 207 Occ=0.000000D+00 E= 1.387150D+00 MO Center= -1.1D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.752361 4 C s 358 4.213336 13 C s 97 3.356284 4 C s 43 -3.312412 2 C s 188 -2.870809 7 C s 10 -2.610967 1 F s 126 2.503147 5 F s 184 2.433205 7 C s 362 -2.262563 13 C s 275 -2.236334 10 C s Vector 208 Occ=0.000000D+00 E= 1.390079D+00 MO Center= -5.3D-02, 3.4D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.549221 7 C s 275 -15.590409 10 C s 101 -10.086362 4 C s 362 6.592937 13 C s 39 -4.942725 2 C s 97 4.259696 4 C s 102 -3.683933 4 C px 300 -3.085010 11 F s 277 2.154555 10 C py 14 2.060820 1 F s Vector 209 Occ=0.000000D+00 E= 1.395206D+00 MO Center= -1.5D-01, -3.2D-01, 6.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.540858 7 C s 101 -11.763847 4 C s 184 7.361037 7 C s 358 -6.593946 13 C s 275 -5.319950 10 C s 274 3.430465 10 C pz 102 -3.355733 4 C px 278 3.016495 10 C pz 445 2.647450 16 F s 189 -2.109961 7 C px Vector 210 Occ=0.000000D+00 E= 1.407512D+00 MO Center= 7.0D-02, 1.4D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.044299 4 C s 275 -15.702990 10 C s 362 6.455126 13 C s 189 6.267942 7 C px 43 -5.091556 2 C s 188 -5.027762 7 C s 271 4.981819 10 C s 358 -4.818578 13 C s 184 -4.739115 7 C s 102 4.238821 4 C px Vector 211 Occ=0.000000D+00 E= 1.412269D+00 MO Center= -3.7D-01, 8.8D-01, 2.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -5.987792 2 C s 39 5.929402 2 C s 275 3.773089 10 C s 362 -3.739363 13 C s 97 -3.671136 4 C s 416 -3.116445 15 F s 14 2.977835 1 F s 10 -2.951777 1 F s 101 2.589332 4 C s 99 -2.423202 4 C py Vector 212 Occ=0.000000D+00 E= 1.417502D+00 MO Center= 6.9D-01, -2.0D-01, 3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.746736 7 C s 275 -19.324836 10 C s 362 5.515004 13 C s 101 -4.706060 4 C s 191 3.847250 7 C pz 277 2.579490 10 C py 276 2.560142 10 C px 278 2.486561 10 C pz 43 2.282592 2 C s 271 -2.213602 10 C s Vector 213 Occ=0.000000D+00 E= 1.424565D+00 MO Center= 4.5D-03, -4.5D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.926157 10 C s 362 -8.681853 13 C s 188 -5.417997 7 C s 271 -4.716897 10 C s 358 4.701712 13 C s 43 4.444385 2 C s 278 4.403253 10 C pz 97 3.563833 4 C s 213 -2.909245 8 F s 103 -2.720455 4 C py Vector 214 Occ=0.000000D+00 E= 1.431261D+00 MO Center= -1.8D-01, -2.1D-02, -1.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 40.365832 7 C s 275 -20.353519 10 C s 101 -18.359249 4 C s 102 -4.766160 4 C px 278 4.494674 10 C pz 191 4.370079 7 C pz 190 4.150630 7 C py 246 -3.894583 9 F s 276 3.150362 10 C px 39 -2.469493 2 C s Vector 215 Occ=0.000000D+00 E= 1.435655D+00 MO Center= 2.9D-01, -2.1D-01, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.943971 7 C s 101 -12.350838 4 C s 97 5.608603 4 C s 358 -5.448848 13 C s 362 -4.552914 13 C s 43 4.065616 2 C s 271 -3.842753 10 C s 361 -2.773357 13 C pz 449 2.541626 16 F s 274 -2.219911 10 C pz Vector 216 Occ=0.000000D+00 E= 1.445187D+00 MO Center= -6.2D-01, 1.8D-01, 7.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.137652 2 C s 184 5.801063 7 C s 39 4.190069 2 C s 103 -4.007442 4 C py 275 -3.924756 10 C s 189 3.394075 7 C px 360 3.277596 13 C py 101 -3.158270 4 C s 188 -2.983102 7 C s 99 2.753762 4 C py Vector 217 Occ=0.000000D+00 E= 1.458076D+00 MO Center= -1.7D-01, 1.9D-01, 9.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.690936 2 C s 271 4.953243 10 C s 101 -4.576659 4 C s 362 3.877460 13 C s 72 -2.915056 3 F s 184 -2.742230 7 C s 387 2.560140 14 F s 333 -2.535467 12 F s 304 -2.494430 11 F s 449 -2.312752 16 F s Vector 218 Occ=0.000000D+00 E= 1.464299D+00 MO Center= 1.1D-01, 4.7D-01, -1.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -11.648644 13 C s 275 10.798865 10 C s 188 7.670796 7 C s 43 -6.362321 2 C s 271 -6.253146 10 C s 278 3.562024 10 C pz 184 -3.038931 7 C s 365 2.738772 13 C pz 333 -2.600810 12 F s 130 -2.464648 5 F s Vector 219 Occ=0.000000D+00 E= 1.466030D+00 MO Center= 1.3D-02, 2.1D-02, 2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.565511 4 C s 188 -6.405272 7 C s 39 -6.156377 2 C s 97 5.150391 4 C s 43 -3.759209 2 C s 189 3.770421 7 C px 130 -3.460173 5 F s 126 3.382542 5 F s 271 -3.382839 10 C s 274 -3.000083 10 C pz Vector 220 Occ=0.000000D+00 E= 1.484593D+00 MO Center= -1.5D-01, 2.0D-01, 1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 10.671514 10 C s 101 10.348777 4 C s 362 -6.417314 13 C s 184 -6.276914 7 C s 43 -5.174444 2 C s 358 4.935179 13 C s 130 -4.258561 5 F s 159 -3.736994 6 F s 333 -3.041718 12 F s 329 2.926429 12 F s Vector 221 Occ=0.000000D+00 E= 1.487447D+00 MO Center= -9.3D-03, -1.6D-01, -2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.046965 4 C s 358 4.300969 13 C s 271 -3.382586 10 C s 246 -3.149175 9 F s 188 3.049237 7 C s 362 -3.015841 13 C s 387 -2.881136 14 F s 191 2.585848 7 C pz 189 2.505912 7 C px 274 -2.420628 10 C pz Vector 222 Occ=0.000000D+00 E= 1.498026D+00 MO Center= -1.7D-01, 1.1D-01, -8.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.685560 10 C s 101 -10.243943 4 C s 362 -8.829293 13 C s 358 -4.730163 13 C s 188 3.988142 7 C s 98 3.858525 4 C px 304 -3.674242 11 F s 333 -3.264866 12 F s 185 3.197831 7 C px 276 -3.097580 10 C px Vector 223 Occ=0.000000D+00 E= 1.502361D+00 MO Center= -6.0D-01, 1.8D-01, -6.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.551281 10 C s 39 10.119930 2 C s 362 -8.647062 13 C s 101 -6.994611 4 C s 43 6.721208 2 C s 97 5.461367 4 C s 304 -4.044109 11 F s 271 -3.768696 10 C s 276 -3.770005 10 C px 185 3.740685 7 C px Vector 224 Occ=0.000000D+00 E= 1.509359D+00 MO Center= 3.1D-01, -2.8D-01, 5.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 10.925479 13 C s 275 -8.034341 10 C s 188 7.890820 7 C s 420 -4.172215 15 F s 391 -3.910197 14 F s 184 3.806162 7 C s 354 -3.596677 13 C s 359 3.613637 13 C px 97 -3.097090 4 C s 445 3.095300 16 F s Vector 225 Occ=0.000000D+00 E= 1.517970D+00 MO Center= -6.7D-01, -1.4D-01, -5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.033473 4 C s 43 -10.634247 2 C s 358 8.613756 13 C s 39 5.698546 2 C s 217 -4.194188 8 F s 362 -3.821507 13 C s 130 -3.579697 5 F s 449 -3.178734 16 F s 72 -3.065116 3 F s 102 2.976967 4 C px Vector 226 Occ=0.000000D+00 E= 1.540566D+00 MO Center= 2.2D-01, 2.2D-02, 2.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 25.431498 10 C s 362 -9.199514 13 C s 188 -6.681642 7 C s 97 -6.409382 4 C s 101 -6.318322 4 C s 271 6.302697 10 C s 184 4.202131 7 C s 333 -3.804137 12 F s 185 -3.633541 7 C px 276 -3.568823 10 C px Vector 227 Occ=0.000000D+00 E= 1.541632D+00 MO Center= -2.2D-01, 1.7D-01, -2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 29.412191 4 C s 43 -14.677031 2 C s 188 -13.930784 7 C s 275 11.590725 10 C s 362 -7.440037 13 C s 358 -7.147820 13 C s 97 -6.451811 4 C s 184 5.908944 7 C s 130 -5.726404 5 F s 333 -4.800159 12 F s Vector 228 Occ=0.000000D+00 E= 1.545772D+00 MO Center= -3.6D-01, 4.0D-02, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.470299 10 C s 188 -12.597039 7 C s 101 8.539888 4 C s 271 -8.407713 10 C s 358 8.369582 13 C s 39 -7.022962 2 C s 184 6.561894 7 C s 362 -5.176802 13 C s 97 4.301136 4 C s 43 -3.716664 2 C s Vector 229 Occ=0.000000D+00 E= 1.556406D+00 MO Center= 3.3D-01, 1.9D-02, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.863784 7 C s 362 -6.494978 13 C s 271 -5.242687 10 C s 275 4.609524 10 C s 43 -4.572610 2 C s 184 -3.437735 7 C s 97 -3.404316 4 C s 217 -2.875098 8 F s 40 2.356975 2 C px 290 2.366211 10 C dzz Vector 230 Occ=0.000000D+00 E= 1.582306D+00 MO Center= -2.6D-01, 2.1D-02, -5.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.572578 4 C s 43 -13.010752 2 C s 39 -12.715918 2 C s 246 -5.560689 9 F s 35 3.782044 2 C s 103 3.674299 4 C py 217 -3.488810 8 F s 187 -3.441390 7 C pz 185 3.184803 7 C px 184 3.021987 7 C s Vector 231 Occ=0.000000D+00 E= 1.583629D+00 MO Center= -3.9D-01, -7.2D-02, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.377222 13 C s 101 11.232168 4 C s 271 -7.828439 10 C s 39 7.611196 2 C s 188 -6.829152 7 C s 97 6.691236 4 C s 333 3.723301 12 F s 14 -3.618611 1 F s 354 3.556290 13 C s 184 3.506364 7 C s Vector 232 Occ=0.000000D+00 E= 1.590305D+00 MO Center= 2.2D-01, -1.7D-01, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 21.465055 7 C s 101 -14.750825 4 C s 362 -9.628935 13 C s 275 8.734737 10 C s 39 8.373954 2 C s 184 6.612878 7 C s 217 -5.850271 8 F s 333 -5.343465 12 F s 246 -4.171515 9 F s 271 3.964990 10 C s Vector 233 Occ=0.000000D+00 E= 1.609051D+00 MO Center= 1.3D-01, -2.2D-01, -3.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.306412 10 C s 97 -11.683993 4 C s 358 6.326785 13 C s 43 -5.223923 2 C s 184 -5.199094 7 C s 333 -4.424813 12 F s 188 3.799417 7 C s 267 -3.361829 10 C s 362 3.102951 13 C s 285 -2.962733 10 C dxx Vector 234 Occ=0.000000D+00 E= 1.617319D+00 MO Center= -3.8D-01, 1.4D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.633355 4 C s 275 -12.462945 10 C s 271 -11.297756 10 C s 101 10.131294 4 C s 358 -10.168088 13 C s 43 -5.374587 2 C s 333 4.079211 12 F s 187 4.005346 7 C pz 184 -3.754595 7 C s 93 -3.734108 4 C s Vector 235 Occ=0.000000D+00 E= 1.623677D+00 MO Center= -4.2D-03, -3.5D-01, -6.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.796702 7 C s 101 11.701338 4 C s 39 -9.268303 2 C s 43 -8.336871 2 C s 180 -7.695960 7 C s 358 -6.654285 13 C s 198 -5.994933 7 C dxx 246 -5.779224 9 F s 217 -5.222192 8 F s 203 -5.070510 7 C dzz Vector 236 Occ=0.000000D+00 E= 1.645374D+00 MO Center= 4.8D-01, 9.8D-02, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 20.958326 13 C s 271 -12.814952 10 C s 97 11.223769 4 C s 101 8.060549 4 C s 43 -6.595036 2 C s 275 -6.284329 10 C s 39 5.677263 2 C s 354 -4.730327 13 C s 362 4.471129 13 C s 130 -3.893747 5 F s Vector 237 Occ=0.000000D+00 E= 1.663712D+00 MO Center= 3.5D-01, -2.8D-02, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.349988 7 C s 188 10.895493 7 C s 101 -10.230702 4 C s 43 5.758412 2 C s 358 -5.491202 13 C s 97 -4.196472 4 C s 180 -3.464970 7 C s 275 -3.313096 10 C s 217 -3.208217 8 F s 203 -3.189317 7 C dzz Vector 238 Occ=0.000000D+00 E= 1.665477D+00 MO Center= -2.5D-02, -2.3D-01, -2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.299376 7 C s 358 -11.402984 13 C s 275 -10.765450 10 C s 188 10.518791 7 C s 97 -9.222579 4 C s 39 -7.168476 2 C s 271 -6.341152 10 C s 180 -5.570162 7 C s 101 -5.318306 4 C s 201 -4.841506 7 C dyy Vector 239 Occ=0.000000D+00 E= 1.694292D+00 MO Center= 2.5D-02, -1.7D-01, 1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 26.841693 10 C s 358 -20.266564 13 C s 97 19.519586 4 C s 101 9.504251 4 C s 39 -8.553663 2 C s 267 -6.592190 10 C s 275 6.607205 10 C s 159 -5.367761 6 F s 43 -5.186237 2 C s 354 5.187163 13 C s Vector 240 Occ=0.000000D+00 E= 1.709548D+00 MO Center= -1.4D-01, 3.0D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.153280 2 C s 97 -12.647717 4 C s 358 -10.086535 13 C s 43 6.057309 2 C s 272 -4.904199 10 C px 35 -4.778717 2 C s 184 -4.746861 7 C s 40 4.693917 2 C px 188 -4.585186 7 C s 101 -4.544213 4 C s Vector 241 Occ=0.000000D+00 E= 1.750915D+00 MO Center= -2.8D-01, 7.3D-02, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.925066 2 C s 97 -19.802370 4 C s 271 13.343653 10 C s 101 9.391222 4 C s 358 -8.209408 13 C s 275 -7.647578 10 C s 35 -6.286891 2 C s 93 5.151782 4 C s 53 -4.726477 2 C dxx 56 -3.823207 2 C dyy Vector 242 Occ=0.000000D+00 E= 1.770503D+00 MO Center= 8.3D-02, -3.2D-01, -3.0D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.396428 7 C s 271 -13.185919 10 C s 358 11.604990 13 C s 97 -11.143273 4 C s 188 -10.490886 7 C s 180 -5.500156 7 C s 275 5.427430 10 C s 39 3.950662 2 C s 198 -3.969862 7 C dxx 213 -3.916029 8 F s Vector 243 Occ=0.000000D+00 E= 1.792722D+00 MO Center= -2.0D-01, 2.7D-02, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.767550 10 C s 184 -4.418557 7 C s 242 3.214947 9 F s 126 -3.075638 5 F s 304 -3.020524 11 F s 100 2.813634 4 C pz 213 -2.715413 8 F s 387 -2.681936 14 F s 267 -2.604786 10 C s 186 -2.436611 7 C py Vector 244 Occ=0.000000D+00 E= 1.828842D+00 MO Center= -2.2D-01, 4.0D-01, 7.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.656944 2 C s 271 6.496296 10 C s 97 5.613168 4 C s 184 4.529467 7 C s 242 -3.307601 9 F s 445 -3.120272 16 F s 187 -2.767528 7 C pz 329 -2.545386 12 F s 10 -2.526616 1 F s 68 -2.390566 3 F s Vector 245 Occ=0.000000D+00 E= 1.956799D+00 MO Center= 4.5D-02, -1.5D-01, 3.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.832529 7 C s 275 -4.690755 10 C s 97 -3.759289 4 C s 39 2.843371 2 C s 101 -2.661498 4 C s 358 -2.140374 13 C s 449 1.366089 16 F s 276 1.042905 10 C px 271 0.991586 10 C s 191 0.968119 7 C pz Vector 246 Occ=0.000000D+00 E= 1.973784D+00 MO Center= 6.4D-01, -5.6D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.620589 4 C s 39 -4.243196 2 C s 184 -3.151911 7 C s 275 2.355240 10 C s 362 -2.042330 13 C s 271 1.815258 10 C s 188 1.781259 7 C s 43 -1.333003 2 C s 185 1.294275 7 C px 93 -1.170835 4 C s Vector 247 Occ=0.000000D+00 E= 1.989548D+00 MO Center= 2.9D-01, -6.7D-03, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.011224 2 C s 97 -3.309392 4 C s 188 -1.941780 7 C s 43 1.864520 2 C s 358 1.660023 13 C s 189 1.406196 7 C px 40 1.390861 2 C px 35 -1.223455 2 C s 246 1.183781 9 F s 14 -1.018848 1 F s Vector 248 Occ=0.000000D+00 E= 2.001003D+00 MO Center= 2.4D-02, 5.1D-02, 3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.737699 2 C s 188 -3.106497 7 C s 184 -2.284877 7 C s 97 -2.113798 4 C s 271 1.832346 10 C s 358 -1.707057 13 C s 14 -1.651193 1 F s 100 1.506842 4 C pz 101 1.450467 4 C s 273 -1.457632 10 C py Vector 249 Occ=0.000000D+00 E= 2.009347D+00 MO Center= 4.8D-02, -8.2D-02, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.068983 10 C s 101 3.788467 4 C s 188 -3.731808 7 C s 97 -2.272458 4 C s 43 -1.954693 2 C s 39 1.551245 2 C s 126 1.326243 5 F s 445 1.110940 16 F s 362 -1.099662 13 C s 100 -1.065806 4 C pz Vector 250 Occ=0.000000D+00 E= 2.028167D+00 MO Center= -3.3D-01, -8.4D-02, -5.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.394235 4 C s 39 4.107827 2 C s 187 2.220051 7 C pz 188 1.621994 7 C s 274 1.459168 10 C pz 275 1.460446 10 C s 272 1.432235 10 C px 93 1.263965 4 C s 304 -1.079918 11 F s 242 1.062421 9 F s Vector 251 Occ=0.000000D+00 E= 2.035052D+00 MO Center= 5.4D-01, -9.9D-02, 9.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.420356 4 C s 39 -3.273103 2 C s 97 2.665473 4 C s 188 -2.637785 7 C s 184 -2.574062 7 C s 43 -2.424882 2 C s 358 -2.421714 13 C s 360 1.703313 13 C py 449 -1.586464 16 F s 391 1.569887 14 F s Vector 252 Occ=0.000000D+00 E= 2.042222D+00 MO Center= 7.8D-01, -2.2D-01, 1.2D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.425389 2 C s 184 -2.280476 7 C s 275 -2.267228 10 C s 362 2.134601 13 C s 97 2.011570 4 C s 272 1.963999 10 C px 300 -1.935403 11 F s 329 -1.927749 12 F s 358 1.680427 13 C s 359 -1.683665 13 C px Vector 253 Occ=0.000000D+00 E= 2.053038D+00 MO Center= 3.8D-02, 2.1D-02, -2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.962301 7 C s 362 -4.265289 13 C s 275 2.910860 10 C s 39 2.839759 2 C s 43 -2.837031 2 C s 184 2.209116 7 C s 358 2.030178 13 C s 333 -1.823807 12 F s 217 -1.620091 8 F s 101 1.570193 4 C s Vector 254 Occ=0.000000D+00 E= 2.062360D+00 MO Center= 1.5D-01, -2.2D-01, -5.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.658256 10 C s 97 -3.881840 4 C s 271 3.103759 10 C s 101 -2.959010 4 C s 188 -2.609497 7 C s 358 -1.796843 13 C s 39 1.753101 2 C s 43 1.594907 2 C s 191 -1.469724 7 C pz 184 -1.248245 7 C s Vector 255 Occ=0.000000D+00 E= 2.072804D+00 MO Center= -3.5D-01, -3.4D-01, -5.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.485690 13 C s 101 3.891599 4 C s 362 -3.787453 13 C s 97 -3.020040 4 C s 39 2.835159 2 C s 274 -2.613023 10 C pz 184 -2.378509 7 C s 189 1.496118 7 C px 278 1.473313 10 C pz 271 -1.363007 10 C s Vector 256 Occ=0.000000D+00 E= 2.084583D+00 MO Center= 1.2D-01, 4.4D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.476633 7 C s 43 -4.053121 2 C s 184 3.129770 7 C s 271 -2.580344 10 C s 97 2.529689 4 C s 14 2.403487 1 F s 101 2.347173 4 C s 39 -1.937012 2 C s 358 1.865210 13 C s 217 -1.552226 8 F s Vector 257 Occ=0.000000D+00 E= 2.089591D+00 MO Center= 4.8D-01, -4.2D-01, 6.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.185718 2 C s 188 -5.178638 7 C s 358 5.141495 13 C s 101 4.127563 4 C s 184 -3.401188 7 C s 97 2.759725 4 C s 35 -1.743940 2 C s 271 -1.597928 10 C s 354 -1.508024 13 C s 242 -1.447212 9 F s Vector 258 Occ=0.000000D+00 E= 2.098610D+00 MO Center= 1.9D-01, 1.6D-01, -1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.553835 10 C s 97 3.733865 4 C s 101 -2.283960 4 C s 358 2.215192 13 C s 189 -2.006230 7 C px 213 -1.865232 8 F s 362 -1.782392 13 C s 271 -1.639613 10 C s 304 -1.456103 11 F s 185 1.439070 7 C px Vector 259 Occ=0.000000D+00 E= 2.112351D+00 MO Center= -3.6D-01, -8.1D-02, -9.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.302066 7 C s 101 -6.938273 4 C s 271 -5.422880 10 C s 39 3.583101 2 C s 184 -3.398204 7 C s 275 -2.930057 10 C s 99 -2.281732 4 C py 102 -1.956830 4 C px 98 1.834377 4 C px 41 -1.497615 2 C py Vector 260 Occ=0.000000D+00 E= 2.115743D+00 MO Center= -1.2D-02, -1.4D-01, 1.2D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.129414 2 C s 97 4.730750 4 C s 184 -4.159128 7 C s 271 -4.172566 10 C s 130 -1.849747 5 F s 35 -1.726163 2 C s 188 -1.484899 7 C s 185 1.428079 7 C px 101 1.326085 4 C s 53 -1.230849 2 C dxx Vector 261 Occ=0.000000D+00 E= 2.135858D+00 MO Center= -6.3D-01, 3.0D-02, -2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.013022 4 C s 275 3.817512 10 C s 184 -2.560110 7 C s 271 2.301326 10 C s 93 -1.939532 4 C s 188 -1.828176 7 C s 358 -1.683368 13 C s 126 -1.564465 5 F s 100 1.553332 4 C pz 116 -1.453175 4 C dzz Vector 262 Occ=0.000000D+00 E= 2.146905D+00 MO Center= 3.6D-01, 3.1D-01, 2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.194663 13 C s 184 -7.052010 7 C s 275 -2.851606 10 C s 362 2.751207 13 C s 39 -2.736745 2 C s 274 -2.632903 10 C pz 354 -2.411789 13 C s 185 -2.374901 7 C px 217 1.917998 8 F s 101 -1.883565 4 C s Vector 263 Occ=0.000000D+00 E= 2.181454D+00 MO Center= -5.6D-01, 3.0D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.898967 7 C s 271 -6.714125 10 C s 358 3.436818 13 C s 97 -3.275382 4 C s 188 3.253576 7 C s 329 1.812981 12 F s 246 -1.666862 9 F s 98 -1.579631 4 C px 361 -1.481160 13 C pz 267 1.352052 10 C s Vector 264 Occ=0.000000D+00 E= 2.200329D+00 MO Center= 4.1D-01, 5.1D-02, -4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.717122 10 C s 39 4.893099 2 C s 97 -4.486107 4 C s 333 -3.226749 12 F s 186 -3.035093 7 C py 267 -2.620638 10 C s 275 2.584547 10 C s 273 2.416778 10 C py 362 -1.943224 13 C s 188 1.794677 7 C s Vector 265 Occ=0.000000D+00 E= 2.221787D+00 MO Center= -6.6D-01, 4.3D-01, -5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.587420 4 C s 39 -5.078179 2 C s 188 4.037601 7 C s 362 -2.868931 13 C s 43 -2.708356 2 C s 101 2.350849 4 C s 93 -2.199354 4 C s 35 1.893154 2 C s 130 -1.817002 5 F s 217 -1.797621 8 F s Vector 266 Occ=0.000000D+00 E= 2.236487D+00 MO Center= -3.5D-01, 6.2D-01, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.709782 10 C s 184 -3.912719 7 C s 39 -3.881255 2 C s 101 2.452386 4 C s 275 2.262861 10 C s 304 -2.243631 11 F s 97 2.084160 4 C s 42 -1.674546 2 C pz 362 -1.663037 13 C s 273 -1.479082 10 C py Vector 267 Occ=0.000000D+00 E= 2.279755D+00 MO Center= 1.5D-01, -3.4D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.464394 7 C s 358 -7.585204 13 C s 101 4.576043 4 C s 97 -3.538714 4 C s 180 -2.932239 7 C s 271 2.774160 10 C s 43 -2.379679 2 C s 213 -2.344330 8 F s 217 -2.123077 8 F s 186 -1.960702 7 C py Vector 268 Occ=0.000000D+00 E= 2.293135D+00 MO Center= 3.5D-02, -2.6D-01, 8.3D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.790930 10 C s 184 -11.061769 7 C s 275 -4.196532 10 C s 187 -3.519241 7 C pz 188 3.171536 7 C s 267 -2.923030 10 C s 43 -2.615788 2 C s 180 2.445468 7 C s 272 -2.416378 10 C px 358 -2.040276 13 C s Vector 269 Occ=0.000000D+00 E= 2.317844D+00 MO Center= 2.5D-01, 7.6D-02, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.410799 10 C s 275 4.794694 10 C s 184 4.209020 7 C s 358 3.423355 13 C s 242 -2.845892 9 F s 39 -2.577488 2 C s 187 -2.017810 7 C pz 362 -2.017825 13 C s 246 -1.916523 9 F s 333 -1.899068 12 F s Vector 270 Occ=0.000000D+00 E= 2.329551D+00 MO Center= -1.6D-01, 6.9D-02, -5.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.729785 7 C s 358 5.000505 13 C s 39 -3.863695 2 C s 272 2.667090 10 C px 97 -2.563073 4 C s 100 2.363762 4 C pz 304 -2.237928 11 F s 186 1.888377 7 C py 159 1.695341 6 F s 246 -1.692936 9 F s Vector 271 Occ=0.000000D+00 E= 2.337045D+00 MO Center= 1.4D-02, 1.3D-01, -5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.757423 4 C s 184 -11.794264 7 C s 188 7.569365 7 C s 275 -4.610298 10 C s 101 -4.433882 4 C s 271 3.283299 10 C s 93 -3.150560 4 C s 180 2.831174 7 C s 114 -1.799940 4 C dyy 98 1.788140 4 C px Vector 272 Occ=0.000000D+00 E= 2.388463D+00 MO Center= 8.8D-02, -4.0D-01, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.583032 10 C s 184 5.370522 7 C s 97 -3.601666 4 C s 358 -2.692821 13 C s 101 -2.504019 4 C s 100 -2.287235 4 C pz 267 -2.118662 10 C s 359 1.908992 13 C px 43 1.777791 2 C s 126 1.633893 5 F s Vector 273 Occ=0.000000D+00 E= 2.411929D+00 MO Center= 3.3D-01, 1.7D-01, 6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.314853 7 C s 97 2.209433 4 C s 275 -1.773696 10 C s 184 -1.487113 7 C s 101 -1.459143 4 C s 271 1.191053 10 C s 329 -0.981261 12 F s 360 0.879271 13 C py 391 0.852350 14 F s 93 -0.780488 4 C s Vector 274 Occ=0.000000D+00 E= 2.425329D+00 MO Center= 2.5D-02, 8.9D-03, -5.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -4.809063 13 C s 271 4.758653 10 C s 184 -3.208412 7 C s 361 2.033028 13 C pz 272 -1.867207 10 C px 186 -1.744332 7 C py 275 -1.351552 10 C s 329 -1.024343 12 F s 130 0.979459 5 F s 387 0.978492 14 F s Vector 275 Occ=0.000000D+00 E= 2.445291D+00 MO Center= -3.6D-01, -2.0D-01, -6.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.310538 4 C s 184 3.767234 7 C s 271 2.667288 10 C s 159 -1.786500 6 F s 275 1.689099 10 C s 43 -1.562734 2 C s 213 -1.490642 8 F s 100 -1.446129 4 C pz 155 -1.337697 6 F s 101 1.276122 4 C s Vector 276 Occ=0.000000D+00 E= 2.460209D+00 MO Center= -8.4D-01, 4.3D-01, -9.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.563844 10 C s 188 2.416997 7 C s 97 -2.268721 4 C s 184 -1.956963 7 C s 187 -1.916599 7 C pz 39 -1.615886 2 C s 267 -1.465722 10 C s 273 -1.415736 10 C py 185 -1.373355 7 C px 358 -1.176875 13 C s Vector 277 Occ=0.000000D+00 E= 2.500322D+00 MO Center= 9.5D-02, 2.6D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.932058 7 C s 39 -3.333311 2 C s 186 1.849380 7 C py 362 1.836216 13 C s 274 1.422094 10 C pz 101 -1.301118 4 C s 358 -1.276876 13 C s 272 1.237177 10 C px 271 1.129866 10 C s 189 -1.123341 7 C px Vector 278 Occ=0.000000D+00 E= 2.525114D+00 MO Center= 7.4D-02, -1.9D-01, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.083212 10 C s 188 2.849320 7 C s 97 2.135163 4 C s 98 2.086405 4 C px 358 1.842884 13 C s 362 -1.836259 13 C s 43 -1.786884 2 C s 100 -1.778941 4 C pz 304 -1.741534 11 F s 39 -1.658791 2 C s Vector 279 Occ=0.000000D+00 E= 2.539327D+00 MO Center= -3.0D-01, 2.2D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.440913 7 C s 100 2.963151 4 C pz 273 -2.691945 10 C py 126 -2.472387 5 F s 358 -2.420444 13 C s 42 2.266944 2 C pz 333 2.031421 12 F s 14 -2.011989 1 F s 159 1.740792 6 F s 10 -1.632333 1 F s Vector 280 Occ=0.000000D+00 E= 2.555844D+00 MO Center= -3.8D-01, 3.9D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.564182 4 C s 184 5.522471 7 C s 275 4.223967 10 C s 43 -4.172762 2 C s 358 -4.086430 13 C s 362 -3.899477 13 C s 271 2.636342 10 C s 217 -2.532700 8 F s 97 2.298373 4 C s 159 -2.129612 6 F s Vector 281 Occ=0.000000D+00 E= 2.572895D+00 MO Center= -3.5D-01, 5.3D-01, -2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.868884 10 C s 97 2.320147 4 C s 358 1.910366 13 C s 362 -1.767338 13 C s 42 1.710824 2 C pz 273 1.686196 10 C py 14 -1.625099 1 F s 246 -1.364025 9 F s 187 -1.355531 7 C pz 242 -1.274089 9 F s Vector 282 Occ=0.000000D+00 E= 2.584299D+00 MO Center= 5.6D-01, -2.0D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.380126 7 C s 97 -5.601109 4 C s 271 3.865802 10 C s 360 3.373449 13 C py 387 2.888517 14 F s 272 -2.528156 10 C px 329 -2.486439 12 F s 391 2.418597 14 F s 275 -2.285496 10 C s 362 2.255141 13 C s Vector 283 Occ=0.000000D+00 E= 2.598390D+00 MO Center= 5.8D-01, -2.6D-01, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.274824 13 C px 416 -3.431954 15 F s 39 3.255117 2 C s 275 2.567843 10 C s 445 2.561326 16 F s 420 -2.513349 15 F s 449 2.107494 16 F s 97 -1.828201 4 C s 362 -1.826262 13 C s 374 1.810402 13 C dxz Vector 284 Occ=0.000000D+00 E= 2.632403D+00 MO Center= 5.6D-01, -2.4D-01, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.201483 7 C s 271 -4.870196 10 C s 188 3.155402 7 C s 358 -3.036284 13 C s 187 2.921765 7 C pz 275 -2.916606 10 C s 360 2.797992 13 C py 272 2.447146 10 C px 97 2.240479 4 C s 217 -2.143084 8 F s Vector 285 Occ=0.000000D+00 E= 2.648994D+00 MO Center= 6.2D-01, -1.5D-01, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.848795 7 C s 358 -4.249545 13 C s 97 -3.190656 4 C s 300 2.852182 11 F s 272 -2.698502 10 C px 273 2.508304 10 C py 100 -2.415558 4 C pz 187 2.138979 7 C pz 329 -1.959861 12 F s 304 1.940269 11 F s Vector 286 Occ=0.000000D+00 E= 2.652040D+00 MO Center= -1.5D-01, -1.4D-02, -4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.487672 10 C s 184 -6.108706 7 C s 97 -4.615179 4 C s 39 4.561524 2 C s 186 -2.839698 7 C py 267 -2.478771 10 C s 100 -2.187582 4 C pz 358 -2.146840 13 C s 246 2.102320 9 F s 242 1.970068 9 F s Vector 287 Occ=0.000000D+00 E= 2.671198D+00 MO Center= 5.7D-02, -2.2D-01, -6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.370599 4 C s 271 -3.063656 10 C s 100 -2.430272 4 C pz 275 -2.414000 10 C s 126 2.385622 5 F s 184 -1.857171 7 C s 155 -1.829618 6 F s 93 -1.800276 4 C s 101 1.607965 4 C s 159 -1.519896 6 F s Vector 288 Occ=0.000000D+00 E= 2.683995D+00 MO Center= -2.6D-01, 1.2D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.595342 7 C py 271 -3.093876 10 C s 213 2.889787 8 F s 184 2.411451 7 C s 39 -2.231013 2 C s 35 1.912602 2 C s 242 -1.888772 9 F s 201 -1.877449 7 C dyy 217 1.826621 8 F s 43 1.672107 2 C s Vector 289 Occ=0.000000D+00 E= 2.699922D+00 MO Center= -4.6D-01, -1.4D-01, -3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.841396 6 F s 100 2.324924 4 C pz 93 -1.998496 4 C s 186 -1.982463 7 C py 116 -1.836518 4 C dzz 272 1.816617 10 C px 98 1.566664 4 C px 99 1.570084 4 C py 97 1.463632 4 C s 213 -1.303857 8 F s Vector 290 Occ=0.000000D+00 E= 2.720265D+00 MO Center= 3.9D-01, -2.8D-01, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.393359 7 C s 97 -5.451104 4 C s 188 -3.685921 7 C s 362 2.822051 13 C s 180 -2.297786 7 C s 187 2.201156 7 C pz 361 2.021715 13 C pz 358 -1.919877 13 C s 201 -1.827104 7 C dyy 300 -1.573976 11 F s Vector 291 Occ=0.000000D+00 E= 2.736452D+00 MO Center= 1.8D-01, 1.3D-01, -2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.112754 10 C s 184 -4.686920 7 C s 358 -3.182542 13 C s 273 -2.513754 10 C py 126 2.312678 5 F s 288 -2.219154 10 C dyy 267 -2.168930 10 C s 187 -2.092928 7 C pz 329 1.990885 12 F s 180 1.644064 7 C s Vector 292 Occ=0.000000D+00 E= 2.791168D+00 MO Center= -3.5D-01, 2.3D-01, 5.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.087135 4 C s 184 -4.795050 7 C s 39 -4.697208 2 C s 101 -4.007345 4 C s 185 2.534291 7 C px 271 2.392052 10 C s 354 1.873323 13 C s 99 1.859645 4 C py 361 1.841172 13 C pz 43 1.823551 2 C s Vector 293 Occ=0.000000D+00 E= 2.817707D+00 MO Center= -7.1D-01, 5.6D-01, -2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.979472 4 C s 271 5.785040 10 C s 358 -5.561909 13 C s 39 5.296956 2 C s 275 -5.242590 10 C s 97 -3.109376 4 C s 466 -2.705620 17 H s 267 -2.667277 10 C s 43 -2.425126 2 C s 272 -2.388673 10 C px Vector 294 Occ=0.000000D+00 E= 2.828683D+00 MO Center= -8.7D-01, 2.9D-01, -8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.123367 2 C s 101 4.125199 4 C s 271 4.070530 10 C s 466 -2.731464 17 H s 97 -2.347260 4 C s 43 -2.285111 2 C s 57 1.882751 2 C dyz 99 -1.830123 4 C py 187 -1.616071 7 C pz 41 -1.590131 2 C py Vector 295 Occ=0.000000D+00 E= 2.916706D+00 MO Center= -5.8D-02, -1.0D-01, 1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.945897 10 C s 271 -4.952594 10 C s 358 4.079738 13 C s 362 -2.952749 13 C s 97 2.623101 4 C s 185 2.564467 7 C px 466 -2.482351 17 H s 354 -2.363825 13 C s 101 -2.202279 4 C s 184 1.934488 7 C s Vector 296 Occ=0.000000D+00 E= 2.939297D+00 MO Center= 2.3D-01, 1.2D-01, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.817139 9 F s 286 2.539740 10 C dxy 186 -2.101838 7 C py 43 2.088819 2 C s 466 -1.966945 17 H s 185 -1.938468 7 C px 203 -1.713336 7 C dzz 187 1.639097 7 C pz 416 1.485885 15 F s 373 -1.465644 13 C dxy Vector 297 Occ=0.000000D+00 E= 2.987828D+00 MO Center= -1.4D+00, 4.7D-01, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.504926 4 C s 275 -3.393724 10 C s 101 3.132885 4 C s 466 -2.755093 17 H s 40 -2.581252 2 C px 43 -2.477391 2 C s 362 1.841095 13 C s 39 -1.790779 2 C s 116 -1.540567 4 C dzz 358 -1.492353 13 C s Vector 298 Occ=0.000000D+00 E= 3.001407D+00 MO Center= -6.7D-01, -3.8D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.881207 4 C s 39 3.828752 2 C s 184 3.399433 7 C s 99 -2.668309 4 C py 112 2.547013 4 C dxy 199 2.022927 7 C dxy 213 2.026401 8 F s 186 1.871170 7 C py 273 1.668069 10 C py 333 -1.628672 12 F s Vector 299 Occ=0.000000D+00 E= 3.047817D+00 MO Center= -1.0D-01, -2.0D-01, -8.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.067562 7 C s 271 -3.153570 10 C s 186 2.257931 7 C py 113 2.235470 4 C dxz 187 2.223359 7 C pz 272 2.015020 10 C px 200 1.960553 7 C dxz 466 -1.850933 17 H s 100 -1.798888 4 C pz 180 -1.791463 7 C s Vector 300 Occ=0.000000D+00 E= 3.119156D+00 MO Center= 1.2D-01, -1.6D-02, -3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.716862 7 C s 43 2.668925 2 C s 97 -2.076923 4 C s 184 2.037384 7 C s 213 1.930551 8 F s 274 1.801844 10 C pz 99 1.476920 4 C py 201 -1.414048 7 C dyy 300 1.374193 11 F s 358 -1.373298 13 C s Vector 301 Occ=0.000000D+00 E= 3.136002D+00 MO Center= 3.0D-01, -8.7D-02, 9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.682074 2 C s 184 2.491709 7 C s 188 -1.905008 7 C s 271 -1.823071 10 C s 287 -1.811516 10 C dxz 373 1.659572 13 C dxy 376 1.538540 13 C dyz 272 1.527998 10 C px 300 -1.409689 11 F s 329 1.184897 12 F s Vector 302 Occ=0.000000D+00 E= 3.151565D+00 MO Center= 6.8D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.930856 7 C s 271 1.954499 10 C s 362 -1.810857 13 C s 329 1.781863 12 F s 273 -1.746821 10 C py 184 -1.643115 7 C s 288 -1.600403 10 C dyy 376 1.538165 13 C dyz 289 1.516129 10 C dyz 275 -1.460128 10 C s Vector 303 Occ=0.000000D+00 E= 3.246480D+00 MO Center= -4.6D-02, -7.5D-02, -1.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.863233 10 C s 188 2.459675 7 C s 416 2.063289 15 F s 329 1.968440 12 F s 126 -1.917236 5 F s 185 -1.803192 7 C px 358 -1.798612 13 C s 155 -1.760475 6 F s 445 1.700301 16 F s 362 -1.680104 13 C s Vector 304 Occ=0.000000D+00 E= 3.308713D+00 MO Center= -4.5D-01, 4.6D-02, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.831534 7 C s 39 2.203346 2 C s 242 -1.851351 9 F s 101 -1.496167 4 C s 275 -1.490633 10 C s 466 1.317790 17 H s 99 -1.191136 4 C py 246 -1.133659 9 F s 186 1.017197 7 C py 187 -1.009441 7 C pz Vector 305 Occ=0.000000D+00 E= 3.328744D+00 MO Center= 6.8D-02, -1.0D-01, -2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.284643 7 C s 300 1.140086 11 F s 100 1.114498 4 C pz 155 1.069320 6 F s 272 -1.068164 10 C px 35 -0.943403 2 C s 39 0.827252 2 C s 101 -0.812299 4 C s 159 0.806966 6 F s 466 0.810205 17 H s Vector 306 Occ=0.000000D+00 E= 3.352271D+00 MO Center= -1.0D+00, 5.0D-01, -6.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 1.545735 2 C dyz 38 1.366249 2 C pz 68 1.335570 3 F s 55 1.209771 2 C dxz 42 1.149771 2 C pz 54 -1.008170 2 C dxy 100 1.010854 4 C pz 126 -0.803569 5 F s 51 -0.746107 2 C dyz 72 0.732584 3 F s Vector 307 Occ=0.000000D+00 E= 3.367744D+00 MO Center= -2.9D-01, 1.7D-01, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.538229 7 C s 101 -1.953865 4 C s 39 1.931397 2 C s 57 -1.809357 2 C dyz 10 1.462160 1 F s 100 -1.450374 4 C pz 300 -1.349759 11 F s 98 1.233630 4 C px 271 1.234192 10 C s 387 -1.235193 14 F s Vector 308 Occ=0.000000D+00 E= 3.383939D+00 MO Center= 2.3D-01, 1.6D-01, 2.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.046956 4 C s 275 -2.447600 10 C s 188 -2.321715 7 C s 272 -2.127211 10 C px 39 -2.032355 2 C s 300 1.979367 11 F s 466 -1.591434 17 H s 271 1.491369 10 C s 445 1.249581 16 F s 41 1.186107 2 C py Vector 309 Occ=0.000000D+00 E= 3.398556D+00 MO Center= 6.3D-02, -7.1D-02, 6.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 2.015819 15 F s 39 -1.720449 2 C s 275 1.633549 10 C s 360 -1.629756 13 C py 188 -1.540232 7 C s 374 -1.485937 13 C dxz 271 -1.331479 10 C s 186 1.247248 7 C py 361 -1.135612 13 C pz 100 -1.099972 4 C pz Vector 310 Occ=0.000000D+00 E= 3.431267D+00 MO Center= 1.1D-01, -7.1D-02, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.029554 4 C s 358 2.583106 13 C s 184 -1.959556 7 C s 466 -1.847531 17 H s 242 -1.586346 9 F s 39 -1.517992 2 C s 387 -1.490079 14 F s 187 -1.458204 7 C pz 360 -1.414200 13 C py 300 -1.322216 11 F s Vector 311 Occ=0.000000D+00 E= 3.456532D+00 MO Center= -3.0D-02, -3.2D-02, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.326986 4 C s 126 -1.795085 5 F s 39 -1.720396 2 C s 300 -1.548365 11 F s 274 -1.430886 10 C pz 35 1.412351 2 C s 329 -1.409253 12 F s 374 1.380138 13 C dxz 213 -1.358181 8 F s 376 -1.320687 13 C dyz Vector 312 Occ=0.000000D+00 E= 3.464575D+00 MO Center= -1.1D+00, 6.0D-01, -5.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.973084 7 C s 466 -2.130991 17 H s 43 -1.879975 2 C s 98 1.866718 4 C px 41 -1.737853 2 C py 97 1.729920 4 C s 14 1.381364 1 F s 40 -1.303680 2 C px 373 -1.181220 13 C dxy 56 1.137075 2 C dyy Vector 313 Occ=0.000000D+00 E= 3.468690D+00 MO Center= -7.9D-01, 4.8D-01, -4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.889266 13 C s 55 1.979582 2 C dxz 155 -1.964061 6 F s 466 -1.803124 17 H s 100 -1.686415 4 C pz 445 -1.633235 16 F s 242 -1.589082 9 F s 202 -1.406312 7 C dyz 39 -1.203868 2 C s 40 -1.180206 2 C px Vector 314 Occ=0.000000D+00 E= 3.484653D+00 MO Center= -2.4D-01, 1.8D-01, 1.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.235615 10 C s 373 2.229559 13 C dxy 101 -2.215351 4 C s 155 1.870710 6 F s 445 1.717330 16 F s 41 -1.639043 2 C py 362 -1.483380 13 C s 55 1.455410 2 C dxz 115 -1.450738 4 C dyz 358 -1.385019 13 C s Vector 315 Occ=0.000000D+00 E= 3.517932D+00 MO Center= 1.2D-01, -2.3D-02, 6.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.034164 7 C s 101 -4.299878 4 C s 376 -2.466408 13 C dyz 273 -1.801261 10 C py 300 -1.714470 11 F s 358 1.720869 13 C s 272 1.577698 10 C px 387 -1.458554 14 F s 374 1.434314 13 C dxz 391 -1.387202 14 F s Vector 316 Occ=0.000000D+00 E= 3.527568D+00 MO Center= 5.1D-01, -2.2D-01, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.077790 10 C s 374 -2.401582 13 C dxz 362 -2.228179 13 C s 376 -1.955147 13 C dyz 271 1.619959 10 C s 361 -1.593379 13 C pz 267 -1.404423 10 C s 290 -1.379969 10 C dzz 360 1.337142 13 C py 97 -1.310443 4 C s Vector 317 Occ=0.000000D+00 E= 3.557670D+00 MO Center= 5.9D-01, -2.1D-01, 9.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.695719 7 C s 275 -4.474718 10 C s 358 4.480961 13 C s 361 -4.453422 13 C pz 274 -3.520434 10 C pz 271 -2.463827 10 C s 101 -2.053150 4 C s 272 1.916666 10 C px 377 1.921331 13 C dzz 287 1.687468 10 C dxz Vector 318 Occ=0.000000D+00 E= 3.576774D+00 MO Center= -1.2D+00, 5.8D-01, -8.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.618124 4 C s 188 -5.002974 7 C s 99 3.625906 4 C py 54 3.066012 2 C dxy 39 -2.656540 2 C s 41 2.547228 2 C py 43 -1.670160 2 C s 275 1.593606 10 C s 187 -1.558722 7 C pz 114 1.373902 4 C dyy Vector 319 Occ=0.000000D+00 E= 3.620242D+00 MO Center= -1.4D-01, -1.1D-01, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.476588 10 C s 185 -3.153737 7 C px 187 -2.901280 7 C pz 98 -2.577781 4 C px 272 -2.252635 10 C px 100 -1.943451 4 C pz 200 -1.832516 7 C dxz 274 -1.730895 10 C pz 111 -1.713788 4 C dxx 97 -1.681675 4 C s Vector 320 Occ=0.000000D+00 E= 3.629916D+00 MO Center= 2.2D-01, -2.3D-01, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.637544 7 C s 39 2.558366 2 C s 185 1.953622 7 C px 43 -1.913526 2 C s 272 1.837164 10 C px 273 -1.606502 10 C py 200 -1.525866 7 C dxz 329 1.525348 12 F s 98 1.471867 4 C px 112 -1.383161 4 C dxy Vector 321 Occ=0.000000D+00 E= 3.656191D+00 MO Center= -5.9D-03, -6.0D-02, -2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.985745 4 C s 43 -3.398211 2 C s 184 -3.139560 7 C s 98 2.691763 4 C px 274 -2.542853 10 C pz 188 -2.511460 7 C s 112 2.344157 4 C dxy 287 2.281848 10 C dxz 186 -2.018582 7 C py 187 -1.990425 7 C pz Vector 322 Occ=0.000000D+00 E= 3.673888D+00 MO Center= -4.3D-01, 2.5D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.704878 4 C s 184 -4.564734 7 C s 39 3.691445 2 C s 43 -2.879127 2 C s 40 2.821344 2 C px 68 -2.393095 3 F s 329 2.042494 12 F s 99 -1.905271 4 C py 186 -1.715827 7 C py 188 -1.666286 7 C s Vector 323 Occ=0.000000D+00 E= 3.683147D+00 MO Center= -3.6D-01, 2.1D-01, -4.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.496665 7 C s 466 2.144709 17 H s 274 2.044589 10 C pz 126 -2.017085 5 F s 101 -1.991725 4 C s 187 1.919473 7 C pz 287 -1.834753 10 C dxz 115 -1.807355 4 C dyz 10 -1.683271 1 F s 97 -1.674786 4 C s Vector 324 Occ=0.000000D+00 E= 3.696599D+00 MO Center= 2.5D-02, -5.1D-02, -3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 289 2.681253 10 C dyz 271 -2.414772 10 C s 97 2.245051 4 C s 185 2.029257 7 C px 115 -1.983790 4 C dyz 287 -1.738436 10 C dxz 98 1.574706 4 C px 199 1.439693 7 C dxy 10 -1.409132 1 F s 112 1.381033 4 C dxy Vector 325 Occ=0.000000D+00 E= 3.704336D+00 MO Center= -2.9D-01, -1.2D-02, -3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.192234 4 C s 275 -5.525961 10 C s 112 2.631153 4 C dxy 43 -2.406059 2 C s 186 -2.268248 7 C py 362 2.081340 13 C s 286 -1.753817 10 C dxy 289 -1.649439 10 C dyz 246 1.516921 9 F s 115 1.468970 4 C dyz Vector 326 Occ=0.000000D+00 E= 3.720300D+00 MO Center= -3.6D-01, -1.1D-01, -5.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.090721 7 C s 113 -3.668411 4 C dxz 184 2.759180 7 C s 202 2.115632 7 C dyz 200 -2.043843 7 C dxz 275 -1.900957 10 C s 187 1.482616 7 C pz 289 1.427726 10 C dyz 199 1.373504 7 C dxy 57 1.282308 2 C dyz Vector 327 Occ=0.000000D+00 E= 3.793920D+00 MO Center= 2.0D-01, -1.7D-01, -2.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.913160 7 C s 275 -5.584293 10 C s 199 -2.792434 7 C dxy 198 -2.690772 7 C dxx 112 -2.299625 4 C dxy 289 2.231593 10 C dyz 290 2.161369 10 C dzz 300 -2.128749 11 F s 329 1.909301 12 F s 273 -1.786227 10 C py Vector 328 Occ=0.000000D+00 E= 3.822681D+00 MO Center= -7.9D-02, -1.0D-01, -5.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.818139 8 F s 242 -3.759461 9 F s 186 2.748106 7 C py 200 -2.697865 7 C dxz 115 2.250878 4 C dyz 466 2.222485 17 H s 182 2.085648 7 C py 155 -2.068989 6 F s 188 2.055168 7 C s 201 -1.991111 7 C dyy Vector 329 Occ=0.000000D+00 E= 3.884158D+00 MO Center= -1.3D-01, -1.4D-02, -4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.766068 2 C s 466 2.355122 17 H s 40 2.230895 2 C px 185 -2.020067 7 C px 242 1.925429 9 F s 358 -1.934118 13 C s 126 1.827803 5 F s 97 -1.782220 4 C s 99 -1.772544 4 C py 36 1.720167 2 C px Vector 330 Occ=0.000000D+00 E= 3.954095D+00 MO Center= -6.1D-01, 3.1D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.345923 13 C s 275 -3.323400 10 C s 43 3.091963 2 C s 188 -2.928083 7 C s 466 2.694486 17 H s 416 2.505894 15 F s 155 2.416757 6 F s 445 -2.317252 16 F s 126 -2.247502 5 F s 101 -2.175119 4 C s Vector 331 Occ=0.000000D+00 E= 4.004651D+00 MO Center= -1.3D+00, 1.3D+00, -9.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.503063 3 F s 10 -4.520071 1 F s 275 -3.506643 10 C s 14 2.398156 1 F s 362 2.334261 13 C s 72 -2.226659 3 F s 271 2.057234 10 C s 445 2.050298 16 F s 329 -1.951118 12 F s 155 -1.882136 6 F s Vector 332 Occ=0.000000D+00 E= 4.036586D+00 MO Center= 2.9D-01, -6.5D-01, 1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.757306 14 F s 445 -5.095620 16 F s 101 -4.816116 4 C s 275 -3.211737 10 C s 188 3.028743 7 C s 43 2.684764 2 C s 360 2.457174 13 C py 416 -2.400945 15 F s 356 2.387409 13 C py 389 2.372175 14 F py Vector 333 Occ=0.000000D+00 E= 4.049523D+00 MO Center= 7.8D-01, -1.4D-02, 1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 7.543956 15 F s 445 -3.993253 16 F s 184 -3.066186 7 C s 300 2.501750 11 F s 387 -2.104139 14 F s 213 -1.904505 8 F s 271 -1.818662 10 C s 433 -1.702170 15 F dyy 97 1.684664 4 C s 359 -1.632652 13 C px Vector 334 Occ=0.000000D+00 E= 4.064834D+00 MO Center= -2.2D+00, 1.0D+00, -1.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 3.441193 2 C pz 10 -3.127444 1 F s 68 2.253041 3 F s 271 2.243668 10 C s 358 -1.966767 13 C s 416 1.785170 15 F s 72 1.732115 3 F s 14 -1.396083 1 F s 57 1.198123 2 C dyz 474 -1.190471 17 H pz Vector 335 Occ=0.000000D+00 E= 4.103006D+00 MO Center= -4.3D-01, -2.2D-01, -5.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.135246 10 C s 155 4.732605 6 F s 126 -4.167125 5 F s 329 -4.074967 12 F s 188 3.325618 7 C s 213 3.326368 8 F s 362 3.225484 13 C s 97 -2.895450 4 C s 300 2.324866 11 F s 184 -2.236298 7 C s Vector 336 Occ=0.000000D+00 E= 4.118717D+00 MO Center= 7.6D-02, 2.6D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.372353 4 C s 242 -5.126830 9 F s 43 -3.939169 2 C s 416 3.635844 15 F s 188 -3.334376 7 C s 300 -3.083203 11 F s 68 -3.020363 3 F s 97 -2.841494 4 C s 329 2.779931 12 F s 10 -2.462457 1 F s Vector 337 Occ=0.000000D+00 E= 4.137312D+00 MO Center= -9.5D-01, 4.1D-01, -3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.939171 7 C s 275 -3.424582 10 C s 10 2.868844 1 F s 155 -2.657532 6 F s 445 2.442710 16 F s 416 2.419619 15 F s 271 2.193104 10 C s 358 -2.165414 13 C s 300 -1.999573 11 F s 362 1.794126 13 C s Vector 338 Occ=0.000000D+00 E= 4.140758D+00 MO Center= -3.6D-01, 1.7D-01, -4.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.836190 2 C s 275 3.831721 10 C s 188 -3.685481 7 C s 101 3.519875 4 C s 97 -3.387492 4 C s 300 3.383446 11 F s 184 3.236980 7 C s 358 2.876671 13 C s 416 -2.645879 15 F s 213 -2.628936 8 F s Vector 339 Occ=0.000000D+00 E= 4.187287D+00 MO Center= 1.8D-01, -1.9D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.945300 11 F s 155 -5.142140 6 F s 101 -4.010657 4 C s 387 3.559441 14 F s 275 3.196738 10 C s 68 -3.073808 3 F s 126 3.060819 5 F s 100 -2.415385 4 C pz 329 -2.359580 12 F s 272 -2.272182 10 C px Vector 340 Occ=0.000000D+00 E= 4.226137D+00 MO Center= 1.8D-01, -1.9D-01, 3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.994390 9 F s 213 4.565966 8 F s 358 4.325549 13 C s 97 4.062735 4 C s 43 3.787912 2 C s 445 -3.473392 16 F s 10 3.079518 1 F s 101 -2.947423 4 C s 387 -2.592842 14 F s 39 -2.419025 2 C s Vector 341 Occ=0.000000D+00 E= 4.253396D+00 MO Center= 3.7D-01, 2.1D-01, 3.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.442462 10 C s 68 -4.045982 3 F s 329 -3.979731 12 F s 300 -3.758093 11 F s 155 -3.653392 6 F s 101 -3.601169 4 C s 10 -3.415575 1 F s 39 2.811290 2 C s 97 2.384997 4 C s 213 -2.289989 8 F s Vector 342 Occ=0.000000D+00 E= 4.274894D+00 MO Center= 2.8D-01, -2.1D-01, 6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.174529 7 C s 97 -3.727097 4 C s 445 3.336303 16 F s 387 2.836943 14 F s 213 -2.591841 8 F s 275 -2.412435 10 C s 362 2.385036 13 C s 10 2.011902 1 F s 358 -1.908939 13 C s 68 1.732397 3 F s Vector 343 Occ=0.000000D+00 E= 4.284547D+00 MO Center= 8.6D-03, -2.5D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.368892 4 C s 97 3.137765 4 C s 329 3.003329 12 F s 184 -2.531631 7 C s 126 -2.312224 5 F s 271 -2.130842 10 C s 43 -2.067167 2 C s 188 -1.830191 7 C s 39 -1.455533 2 C s 358 1.363845 13 C s Vector 344 Occ=0.000000D+00 E= 4.313123D+00 MO Center= -5.0D-02, -5.2D-01, 2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.748925 4 C s 184 -6.155109 7 C s 126 6.029561 5 F s 43 -5.020399 2 C s 213 4.508644 8 F s 271 3.854270 10 C s 97 -3.803771 4 C s 329 -3.401985 12 F s 155 3.278310 6 F s 362 -2.860400 13 C s Vector 345 Occ=0.000000D+00 E= 4.321810D+00 MO Center= 6.6D-02, 5.7D-01, -5.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 9.996914 10 C s 242 4.797700 9 F s 329 4.583438 12 F s 362 -4.090208 13 C s 101 -4.005269 4 C s 184 -3.646331 7 C s 271 -3.417163 10 C s 126 -2.901031 5 F s 300 2.816216 11 F s 97 2.274531 4 C s Vector 346 Occ=0.000000D+00 E= 4.328312D+00 MO Center= -2.9D-01, -5.6D-02, 9.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.514355 7 C s 275 -8.251531 10 C s 184 -7.148393 7 C s 101 -4.792656 4 C s 242 4.219289 9 F s 213 3.484189 8 F s 445 -3.436961 16 F s 10 -3.309403 1 F s 155 2.227740 6 F s 191 2.110598 7 C pz Vector 347 Occ=0.000000D+00 E= 4.355436D+00 MO Center= 2.2D-01, -8.7D-02, -2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.856333 4 C s 275 -13.401580 10 C s 362 8.581165 13 C s 43 -8.385622 2 C s 103 3.140789 4 C py 300 -2.986857 11 F s 126 2.780669 5 F s 304 2.794423 11 F s 155 2.473252 6 F s 159 -2.152556 6 F s Vector 348 Occ=0.000000D+00 E= 4.366598D+00 MO Center= 3.0D-01, -8.0D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.965439 7 C s 101 -13.006023 4 C s 275 -11.099116 10 C s 213 4.705671 8 F s 217 -3.209045 8 F s 242 3.195021 9 F s 191 2.779256 7 C pz 102 -2.723229 4 C px 271 -2.696493 10 C s 246 -2.627380 9 F s Vector 349 Occ=0.000000D+00 E= 4.378766D+00 MO Center= 3.1D-01, -1.3D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.881295 10 C s 275 -3.806717 10 C s 188 3.528612 7 C s 300 -3.491059 11 F s 101 3.306796 4 C s 213 -3.162499 8 F s 242 2.746727 9 F s 97 -2.663601 4 C s 449 2.583431 16 F s 445 -2.526267 16 F s Vector 350 Occ=0.000000D+00 E= 4.405880D+00 MO Center= -5.9D-03, -1.4D-01, -2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.978573 10 C s 362 -4.578059 13 C s 242 -3.675073 9 F s 271 2.991449 10 C s 358 -2.875573 13 C s 188 2.567558 7 C s 126 -2.479576 5 F s 217 -2.196467 8 F s 43 -2.122702 2 C s 184 2.110559 7 C s Vector 351 Occ=0.000000D+00 E= 4.418470D+00 MO Center= -4.2D-01, 3.8D-01, -1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.619659 4 C s 275 -6.618927 10 C s 43 -5.964998 2 C s 97 3.946090 4 C s 329 -3.281405 12 F s 188 2.714972 7 C s 39 -2.419174 2 C s 213 -2.209240 8 F s 130 -2.092284 5 F s 155 -2.084449 6 F s Vector 352 Occ=0.000000D+00 E= 4.428811D+00 MO Center= -2.4D-01, 2.2D-01, 5.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.332942 10 C s 362 -5.772606 13 C s 101 5.604373 4 C s 329 5.199364 12 F s 43 -4.865650 2 C s 126 4.714833 5 F s 333 -3.918972 12 F s 130 -3.703491 5 F s 184 -3.211759 7 C s 188 2.133981 7 C s Vector 353 Occ=0.000000D+00 E= 4.478627D+00 MO Center= -3.2D-01, 3.7D-02, -6.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.433921 2 C s 101 -2.572490 4 C s 271 -1.957569 10 C s 213 1.886857 8 F s 39 1.832251 2 C s 184 -1.746122 7 C s 97 1.690574 4 C s 181 -1.666473 7 C px 362 -1.660534 13 C s 300 1.555140 11 F s Vector 354 Occ=0.000000D+00 E= 4.875607D+00 MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.817874 4 C s 43 -5.649502 2 C s 188 -2.600178 7 C s 184 1.494657 7 C s 36 -1.404022 2 C px 275 -1.404332 10 C s 103 1.369029 4 C py 467 1.358620 17 H s 469 -1.208165 17 H px 97 -1.030667 4 C s Vector 355 Occ=0.000000D+00 E= 6.301386D+00 MO Center= 1.2D+00, -7.7D-01, 1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.091993 7 C s 101 -2.304397 4 C s 278 2.004628 10 C pz 362 -1.814191 13 C s 43 1.357968 2 C s 275 -1.303940 10 C s 190 0.951916 7 C py 384 0.851320 14 F px 271 0.835405 10 C s 380 -0.686027 14 F px Vector 356 Occ=0.000000D+00 E= 6.310117D+00 MO Center= 3.9D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.953364 7 C s 275 -1.886532 10 C s 43 -1.237539 2 C s 103 0.826094 4 C py 189 -0.790562 7 C px 213 0.743565 8 F s 362 0.709769 13 C s 414 0.670682 15 F py 273 -0.631879 10 C py 187 -0.623188 7 C pz Vector 357 Occ=0.000000D+00 E= 6.322034D+00 MO Center= -4.4D-01, 1.1D+00, -9.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.899833 2 C s 188 -2.855065 7 C s 39 1.950431 2 C s 97 -1.496101 4 C s 101 -1.193971 4 C s 362 0.921229 13 C s 14 -0.846846 1 F s 67 0.839787 3 F pz 103 -0.807769 4 C py 191 -0.725298 7 C pz Vector 358 Occ=0.000000D+00 E= 6.331492D+00 MO Center= -1.3D-01, 1.7D-01, 3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.743135 2 C s 43 1.154335 2 C s 188 -1.011815 7 C s 275 -0.945291 10 C s 184 -0.896930 7 C s 362 0.736568 13 C s 414 0.723949 15 F py 443 -0.724139 16 F py 72 -0.677379 3 F s 41 0.635221 2 C py Vector 359 Occ=0.000000D+00 E= 6.333275D+00 MO Center= 3.7D-01, -7.6D-03, 1.5D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.028345 10 C s 362 -2.174406 13 C s 97 -1.644897 4 C s 43 -1.193526 2 C s 360 -1.177289 13 C py 391 -1.030823 14 F s 189 -0.950299 7 C px 39 0.926697 2 C s 449 0.812715 16 F s 277 -0.756127 10 C py Vector 360 Occ=0.000000D+00 E= 6.342143D+00 MO Center= 1.2D-01, 7.6D-02, 4.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.446652 7 C s 275 -2.574396 10 C s 39 -2.071686 2 C s 43 -1.840192 2 C s 101 -1.161802 4 C s 278 1.167301 10 C pz 102 -1.135651 4 C px 184 0.933214 7 C s 276 0.796461 10 C px 361 0.638684 13 C pz Vector 361 Occ=0.000000D+00 E= 6.353039D+00 MO Center= 3.8D-01, 1.4D-01, 9.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.153089 10 C s 362 -3.145005 13 C s 358 -2.516957 13 C s 188 -2.334753 7 C s 101 2.211903 4 C s 43 -1.515482 2 C s 184 1.508666 7 C s 39 -1.018459 2 C s 365 0.913836 13 C pz 391 0.904745 14 F s Vector 362 Occ=0.000000D+00 E= 6.365713D+00 MO Center= -5.4D-01, 1.2D-01, -2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.510197 10 C s 101 -4.011365 4 C s 189 -3.100349 7 C px 191 -1.832673 7 C pz 278 -1.814049 10 C pz 102 -1.611920 4 C px 39 -1.311985 2 C s 97 1.297947 4 C s 271 -1.155626 10 C s 43 -1.144118 2 C s Vector 363 Occ=0.000000D+00 E= 6.379588D+00 MO Center= 2.2D-01, 3.3D-02, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.325566 4 C s 188 -3.925708 7 C s 102 1.522018 4 C px 358 1.393655 13 C s 43 -1.128665 2 C s 189 1.093533 7 C px 184 0.935087 7 C s 275 0.736783 10 C s 159 -0.712972 6 F s 39 0.683235 2 C s Vector 364 Occ=0.000000D+00 E= 6.396308D+00 MO Center= -1.1D-01, 1.0D-01, -7.1D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.230414 10 C s 101 -1.904812 4 C s 188 -1.841656 7 C s 449 -1.100157 16 F s 362 -1.089128 13 C s 359 -1.000279 13 C px 191 -0.970006 7 C pz 271 -0.878524 10 C s 384 -0.765585 14 F px 189 -0.751881 7 C px Vector 365 Occ=0.000000D+00 E= 6.397708D+00 MO Center= 3.6D-01, -1.8D-03, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.135918 4 C s 188 -2.645315 7 C s 97 -2.054036 4 C s 39 1.892573 2 C s 362 -1.805433 13 C s 358 -1.232609 13 C s 43 -0.896943 2 C s 391 0.868276 14 F s 272 -0.847880 10 C px 184 0.831066 7 C s Vector 366 Occ=0.000000D+00 E= 6.403263D+00 MO Center= 2.2D-01, 1.3D-01, 9.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.826325 7 C s 101 -2.539611 4 C s 275 -2.240420 10 C s 271 1.517809 10 C s 362 1.368830 13 C s 360 1.056540 13 C py 43 0.987214 2 C s 189 -0.824150 7 C px 391 0.794844 14 F s 329 -0.768550 12 F s Vector 367 Occ=0.000000D+00 E= 6.410050D+00 MO Center= -1.9D-01, -1.1D-01, -4.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.227276 13 C s 101 1.909249 4 C s 271 -1.811617 10 C s 188 -1.455826 7 C s 275 1.351286 10 C s 43 -0.965375 2 C s 354 -0.905079 13 C s 391 -0.813417 14 F s 420 -0.764533 15 F s 210 -0.675707 8 F px Vector 368 Occ=0.000000D+00 E= 6.414142D+00 MO Center= 1.3D-01, -4.2D-01, -3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.485318 10 C s 101 2.193474 4 C s 188 -1.755704 7 C s 43 -1.108299 2 C s 217 -0.993447 8 F s 184 -0.978416 7 C s 362 -0.946182 13 C s 187 -0.903121 7 C pz 186 -0.886518 7 C py 272 -0.784109 10 C px Vector 369 Occ=0.000000D+00 E= 6.422637D+00 MO Center= -2.6D-01, -2.7D-01, -6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.908665 4 C s 188 -2.828028 7 C s 102 1.509913 4 C px 43 -0.947842 2 C s 189 0.917834 7 C px 362 -0.884720 13 C s 271 -0.863913 10 C s 152 -0.793789 6 F px 130 -0.755115 5 F s 275 0.719021 10 C s Vector 370 Occ=0.000000D+00 E= 6.434336D+00 MO Center= 2.2D-01, -1.2D-01, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.976751 7 C s 362 -1.979911 13 C s 101 1.844076 4 C s 43 -1.593906 2 C s 184 -1.417512 7 C s 333 -1.352686 12 F s 130 -1.198762 5 F s 273 1.185655 10 C py 100 1.155471 4 C pz 275 1.123070 10 C s Vector 371 Occ=0.000000D+00 E= 6.445193D+00 MO Center= 2.9D-01, -2.4D-01, -4.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.622526 7 C s 275 -3.568342 10 C s 101 -2.080716 4 C s 97 1.808567 4 C s 271 1.651389 10 C s 362 1.216887 13 C s 187 -1.183985 7 C pz 358 -1.071487 13 C s 217 -1.001670 8 F s 186 -0.974214 7 C py Vector 372 Occ=0.000000D+00 E= 6.455205D+00 MO Center= 5.4D-01, -3.5D-01, 6.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.981356 13 C s 362 1.529495 13 C s 275 1.288292 10 C s 354 -1.234223 13 C s 272 1.176289 10 C px 333 -1.180629 12 F s 246 -1.150298 9 F s 449 -1.125035 16 F s 242 -1.050527 9 F s 186 0.999352 7 C py Vector 373 Occ=0.000000D+00 E= 6.462868D+00 MO Center= -9.4D-02, 2.1D-01, 7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.818023 4 C s 43 -2.924152 2 C s 275 -2.304204 10 C s 362 2.194914 13 C s 39 2.122591 2 C s 103 1.537626 4 C py 271 1.422035 10 C s 97 -1.393174 4 C s 99 -1.155631 4 C py 278 -1.009479 10 C pz Vector 374 Occ=0.000000D+00 E= 6.505034D+00 MO Center= -6.5D-01, 2.0D-01, 6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.596373 4 C s 188 -4.129357 7 C s 275 3.668213 10 C s 184 2.426250 7 C s 362 -1.797799 13 C s 43 -1.487602 2 C s 445 1.309019 16 F s 272 1.137742 10 C px 102 1.057352 4 C px 155 -1.062474 6 F s Vector 375 Occ=0.000000D+00 E= 6.517276D+00 MO Center= -7.9D-01, -2.6D-01, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.461087 7 C s 101 -4.559786 4 C s 275 -3.325979 10 C s 97 3.117953 4 C s 184 -2.861504 7 C s 271 2.369844 10 C s 39 -2.274650 2 C s 191 1.174304 7 C pz 358 -1.155342 13 C s 189 -1.050442 7 C px Vector 376 Occ=0.000000D+00 E= 6.527380D+00 MO Center= 7.3D-01, 6.1D-02, -4.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.010251 10 C s 188 -1.817341 7 C s 101 -1.398862 4 C s 97 -1.322101 4 C s 159 1.264855 6 F s 185 1.221286 7 C px 186 1.180759 7 C py 217 1.065059 8 F s 43 0.968642 2 C s 328 -0.925022 12 F pz Vector 377 Occ=0.000000D+00 E= 6.543209D+00 MO Center= -5.6D-01, -2.4D-01, -7.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.341151 4 C s 188 3.550780 7 C s 362 -3.446133 13 C s 43 -3.362149 2 C s 97 2.832576 4 C s 275 2.563762 10 C s 217 -2.238587 8 F s 184 1.843661 7 C s 130 -1.792502 5 F s 186 -1.532336 7 C py Vector 378 Occ=0.000000D+00 E= 6.557694D+00 MO Center= 6.4D-01, -1.3D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.725078 10 C s 362 -5.295510 13 C s 184 3.163435 7 C s 188 2.672421 7 C s 271 1.809374 10 C s 246 -1.797164 9 F s 278 1.770496 10 C pz 333 -1.686412 12 F s 242 -1.561200 9 F s 187 -1.461373 7 C pz Vector 379 Occ=0.000000D+00 E= 6.574687D+00 MO Center= -8.4D-02, -1.3D-01, -6.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.556795 4 C s 184 -3.151474 7 C s 271 -3.030393 10 C s 101 2.942733 4 C s 188 -2.857590 7 C s 275 -2.810342 10 C s 189 1.840507 7 C px 39 1.810799 2 C s 304 1.581991 11 F s 300 1.402754 11 F s Vector 380 Occ=0.000000D+00 E= 6.580267D+00 MO Center= 1.1D+00, -5.8D-02, -3.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 8.780286 10 C s 188 -7.496037 7 C s 271 4.859734 10 C s 184 -4.366216 7 C s 101 3.615290 4 C s 362 -2.974298 13 C s 333 -1.573648 12 F s 304 -1.512785 11 F s 267 -1.351713 10 C s 97 1.268740 4 C s Vector 381 Occ=0.000000D+00 E= 6.619409D+00 MO Center= -1.2D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.320069 4 C s 43 -5.346359 2 C s 39 -4.848595 2 C s 97 3.994155 4 C s 103 1.392499 4 C py 358 1.204897 13 C s 14 1.179435 1 F s 188 -1.116733 7 C s 35 1.103745 2 C s 186 1.070554 7 C py Vector 382 Occ=0.000000D+00 E= 6.742563D+00 MO Center= -1.3D+00, 1.1D+00, -6.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.217162 7 C s 275 -1.921776 10 C s 271 -1.540618 10 C s 101 1.522808 4 C s 184 1.489308 7 C s 43 -1.258644 2 C s 97 1.261688 4 C s 9 1.006388 1 F pz 39 -0.958303 2 C s 5 -0.747304 1 F pz Vector 383 Occ=0.000000D+00 E= 6.781378D+00 MO Center= 6.2D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.556777 4 C s 385 -1.120281 14 F py 97 1.067169 4 C s 188 -0.992561 7 C s 360 0.844535 13 C py 381 0.827202 14 F py 356 -0.676626 13 C py 273 -0.665123 10 C py 391 0.636751 14 F s 442 0.634188 16 F px Vector 384 Occ=0.000000D+00 E= 6.818106D+00 MO Center= 3.3D-01, -3.9D-01, -3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.858859 4 C pz 273 -0.758814 10 C py 211 -0.675107 8 F py 297 -0.654728 11 F px 329 0.653046 12 F s 290 0.645931 10 C dzz 185 -0.638572 7 C px 155 0.586267 6 F s 126 -0.578477 5 F s 241 0.557872 9 F pz Vector 385 Occ=0.000000D+00 E= 6.827987D+00 MO Center= 4.7D-01, -6.6D-02, 1.8D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.937912 7 C s 188 1.867403 7 C s 358 -1.399278 13 C s 362 -1.181778 13 C s 442 -0.962475 16 F px 180 -0.920718 7 C s 271 0.920565 10 C s 101 -0.900712 4 C s 186 -0.900107 7 C py 355 -0.846836 13 C px Vector 386 Occ=0.000000D+00 E= 6.876073D+00 MO Center= -1.0D-01, -7.2D-02, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.836657 7 C s 101 -2.901004 4 C s 275 -2.362601 10 C s 43 1.037708 2 C s 184 0.956877 7 C s 115 -0.823097 4 C dyz 200 0.669509 7 C dxz 297 -0.671001 11 F px 186 0.658631 7 C py 276 0.650443 10 C px Vector 387 Occ=0.000000D+00 E= 6.935088D+00 MO Center= 5.5D-01, -4.0D-01, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.192579 2 C s 358 -0.993514 13 C s 211 0.904803 8 F py 288 0.748133 10 C dyy 99 0.738180 4 C py 241 -0.732020 9 F pz 327 0.711751 12 F py 190 -0.697949 7 C py 362 0.697498 13 C s 97 0.678345 4 C s Vector 388 Occ=0.000000D+00 E= 8.666889D+00 MO Center= 8.4D-01, -2.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.427699 13 C s 271 -9.902986 10 C s 184 3.649763 7 C s 354 3.249773 13 C s 372 -3.024192 13 C dxx 375 -3.032301 13 C dyy 377 -2.972531 13 C dzz 366 -2.477265 13 C dxx 369 -2.475757 13 C dyy 371 -2.432018 13 C dzz Vector 389 Occ=0.000000D+00 E= 8.676941D+00 MO Center= 6.3D-02, -3.5D-01, -4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.577097 7 C s 97 -8.366407 4 C s 358 -4.924162 13 C s 271 -3.956111 10 C s 180 2.876260 7 C s 203 -2.835788 7 C dzz 198 -2.797134 7 C dxx 201 -2.781543 7 C dyy 195 -2.267859 7 C dyy 197 -2.248049 7 C dzz Vector 390 Occ=0.000000D+00 E= 8.704129D+00 MO Center= -1.0D+00, 4.9D-01, -6.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.819600 2 C s 97 -7.922768 4 C s 271 5.060030 10 C s 184 -3.222174 7 C s 35 2.914791 2 C s 358 2.824499 13 C s 53 -2.748788 2 C dxx 58 -2.628496 2 C dzz 56 -2.605281 2 C dyy 47 -2.219612 2 C dxx Vector 391 Occ=0.000000D+00 E= 8.724699D+00 MO Center= -7.1D-01, 4.3D-01, -4.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.795361 2 C s 97 6.433334 4 C s 271 -5.227412 10 C s 35 3.568186 2 C s 358 -3.132100 13 C s 101 -2.417920 4 C s 93 2.349530 4 C s 267 -2.218696 10 C s 43 2.193407 2 C s 53 -2.173315 2 C dxx Vector 392 Occ=0.000000D+00 E= 8.772317D+00 MO Center= 1.8D-01, -1.7D-01, -3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.463935 7 C s 271 6.148051 10 C s 97 4.686879 4 C s 180 3.281218 7 C s 267 2.984758 10 C s 93 2.657519 4 C s 192 -1.925016 7 C dxx 197 -1.901016 7 C dzz 198 -1.899943 7 C dxx 195 -1.868480 7 C dyy Vector 393 Occ=0.000000D+00 E= 8.982408D+00 MO Center= 4.7D-01, -3.2D-01, 1.6D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.564734 4 C s 188 -1.258671 7 C s 275 1.085071 10 C s 397 -0.954707 14 F dxz 39 -0.900126 2 C s 457 0.762945 16 F dyz 271 0.658223 10 C s 428 -0.629378 15 F dyz 426 0.596876 15 F dxz 101 0.525360 4 C s Vector 394 Occ=0.000000D+00 E= 8.990702D+00 MO Center= 8.2D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.796695 4 C s 428 -0.722096 15 F dyz 188 0.701186 7 C s 39 -0.593017 2 C s 425 0.553741 15 F dxy 251 -0.544289 9 F dxy 395 0.545623 14 F dxx 400 -0.522214 14 F dzz 223 0.503391 8 F dxz 43 -0.464920 2 C s Vector 395 Occ=0.000000D+00 E= 9.006793D+00 MO Center= 4.7D-01, 6.7D-02, 1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.605694 2 C s 188 -0.991384 7 C s 184 -0.916628 7 C s 97 -0.797902 4 C s 425 0.772767 15 F dxy 358 -0.727179 13 C s 457 0.721628 16 F dyz 454 0.662240 16 F dxy 14 -0.595103 1 F s 271 0.476680 10 C s Vector 396 Occ=0.000000D+00 E= 9.007929D+00 MO Center= 1.5D-01, -1.8D-02, -7.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.746170 13 C s 78 -0.616053 3 F dxz 312 -0.521197 11 F dyz 271 -0.491404 10 C s 457 -0.471533 16 F dyz 273 0.458541 10 C py 329 -0.430718 12 F s 397 0.430771 14 F dxz 20 -0.382463 1 F dxz 254 0.375264 9 F dyz Vector 397 Occ=0.000000D+00 E= 9.010815D+00 MO Center= -1.1D+00, -2.6D-01, -8.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.336657 7 C s 97 -1.111985 4 C s 101 -0.813176 4 C s 136 0.681213 5 F dxz 138 -0.653478 5 F dyz 184 0.654773 7 C s 39 0.633084 2 C s 167 -0.611338 6 F dyz 187 0.535614 7 C pz 165 0.491635 6 F dxz Vector 398 Occ=0.000000D+00 E= 9.018876D+00 MO Center= 7.8D-01, 2.3D-01, -3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.195888 2 C s 358 1.191743 13 C s 188 1.046362 7 C s 312 -0.946820 11 F dyz 97 0.863600 4 C s 339 0.864798 12 F dxz 362 -0.784356 13 C s 213 0.558561 8 F s 275 0.539150 10 C s 318 0.462072 11 F dyz Vector 399 Occ=0.000000D+00 E= 9.022692D+00 MO Center= 1.8D-01, -2.4D-01, -5.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.829074 9 F dxy 39 0.819188 2 C s 101 0.782040 4 C s 275 0.715332 10 C s 223 0.653852 8 F dxz 358 0.620563 13 C s 271 0.582550 10 C s 126 0.550971 5 F s 188 -0.533376 7 C s 43 -0.470885 2 C s Vector 400 Occ=0.000000D+00 E= 9.024166D+00 MO Center= 5.0D-01, -1.3D-01, 2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.957242 4 C s 188 0.860971 7 C s 312 -0.608761 11 F dyz 164 0.550592 6 F dxy 223 0.539781 8 F dxz 35 0.501998 2 C s 426 0.496855 15 F dxz 184 0.487708 7 C s 362 -0.486808 13 C s 425 -0.450368 15 F dxy Vector 401 Occ=0.000000D+00 E= 9.067223D+00 MO Center= -1.9D-01, 6.0D-01, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.833160 10 C s 80 0.591138 3 F dyz 101 -0.532824 4 C s 362 0.523985 13 C s 39 -0.501606 2 C s 77 0.485792 3 F dxy 72 0.474878 3 F s 285 -0.460916 10 C dxx 14 -0.442359 1 F s 19 -0.440078 1 F dxy Vector 402 Occ=0.000000D+00 E= 9.082011D+00 MO Center= -9.9D-02, -3.0D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.857887 13 C s 275 0.835751 10 C s 39 -0.549656 2 C s 251 -0.534333 9 F dxy 135 0.531495 5 F dxy 101 -0.520524 4 C s 271 -0.485391 10 C s 329 0.436790 12 F s 273 -0.433012 10 C py 187 -0.425550 7 C pz Vector 403 Occ=0.000000D+00 E= 9.086494D+00 MO Center= -3.6D-01, 6.7D-01, -7.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.218076 10 C s 271 1.084838 10 C s 77 0.806635 3 F dxy 43 -0.746554 2 C s 101 0.639797 4 C s 80 0.607144 3 F dyz 362 -0.609222 13 C s 180 -0.587250 7 C s 19 -0.564121 1 F dxy 39 0.509854 2 C s Vector 404 Occ=0.000000D+00 E= 9.096410D+00 MO Center= 5.6D-01, -6.3D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.917063 14 F dxy 397 0.853938 14 F dxz 39 -0.596559 2 C s 180 0.530740 7 C s 454 -0.473816 16 F dxy 402 -0.464816 14 F dxy 271 0.441435 10 C s 403 -0.441619 14 F dxz 428 -0.406403 15 F dyz 425 -0.375962 15 F dxy Vector 405 Occ=0.000000D+00 E= 9.104725D+00 MO Center= 3.1D-01, 1.0D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.942745 2 C s 188 -0.939812 7 C s 275 -0.712649 10 C s 455 -0.685751 16 F dxz 101 0.676716 4 C s 271 -0.576766 10 C s 362 0.550788 13 C s 180 -0.544724 7 C s 339 0.528066 12 F dxz 397 -0.491318 14 F dxz Vector 406 Occ=0.000000D+00 E= 9.114578D+00 MO Center= -9.5D-01, 3.3D-01, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.581382 13 C s 97 -0.793303 4 C s 184 0.796162 7 C s 19 0.755063 1 F dxy 180 -0.670597 7 C s 43 0.619736 2 C s 185 -0.506430 7 C px 466 0.502110 17 H s 188 -0.489392 7 C s 135 -0.457395 5 F dxy Vector 407 Occ=0.000000D+00 E= 9.118696D+00 MO Center= -5.4D-01, 2.8D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.202552 4 C s 19 -0.956398 1 F dxy 164 -0.770730 6 F dxy 358 -0.719323 13 C s 275 0.714026 10 C s 362 -0.700250 13 C s 254 0.528175 9 F dyz 77 -0.505545 3 F dxy 25 0.498339 1 F dxy 135 -0.466294 5 F dxy Vector 408 Occ=0.000000D+00 E= 9.124352D+00 MO Center= 6.0D-01, -2.6D-01, 1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.547823 4 C s 358 -1.533732 13 C s 271 1.389511 10 C s 93 0.672025 4 C s 354 0.623872 13 C s 184 0.599833 7 C s 362 -0.596899 13 C s 189 0.530218 7 C px 372 0.495054 13 C dxx 333 -0.463228 12 F s Vector 409 Occ=0.000000D+00 E= 9.133146D+00 MO Center= -1.7D-01, -2.0D-01, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.251423 10 C s 101 1.186661 4 C s 338 -0.749323 12 F dxy 362 -0.745354 13 C s 188 -0.739516 7 C s 39 -0.688748 2 C s 43 -0.670698 2 C s 97 -0.570225 4 C s 223 -0.508055 8 F dxz 130 0.486039 5 F s Vector 410 Occ=0.000000D+00 E= 9.138306D+00 MO Center= 6.2D-01, 2.0D-01, -5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 1.439768 10 C s 186 -0.718966 7 C py 43 0.687415 2 C s 309 -0.679654 11 F dxy 362 -0.681787 13 C s 251 0.670594 9 F dxy 252 0.624293 9 F dxz 225 0.599025 8 F dyz 39 0.589389 2 C s 273 0.500699 10 C py Vector 411 Occ=0.000000D+00 E= 9.146798D+00 MO Center= 5.5D-01, -2.8D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.381529 4 C s 358 1.276447 13 C s 354 -0.814577 13 C s 184 -0.790132 7 C s 271 -0.740249 10 C s 43 -0.726458 2 C s 188 0.634488 7 C s 339 -0.603409 12 F dxz 304 0.594203 11 F s 164 -0.558747 6 F dxy Vector 412 Occ=0.000000D+00 E= 9.149164D+00 MO Center= -4.7D-01, 4.1D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.009561 4 C s 39 -0.750374 2 C s 77 -0.686991 3 F dxy 35 0.646530 2 C s 358 -0.643288 13 C s 93 -0.581828 4 C s 20 0.529803 1 F dxz 19 -0.520075 1 F dxy 114 -0.495832 4 C dyy 354 0.466170 13 C s Vector 413 Occ=0.000000D+00 E= 9.162104D+00 MO Center= -6.9D-01, 7.4D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.590307 4 C s 39 -1.294713 2 C s 97 1.251506 4 C s 43 -0.654077 2 C s 42 -0.606734 2 C pz 358 0.584304 13 C s 19 -0.578074 1 F dxy 184 0.553463 7 C s 338 -0.548153 12 F dxy 188 -0.506666 7 C s Vector 414 Occ=0.000000D+00 E= 9.172596D+00 MO Center= 2.4D-01, -2.5D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.813357 10 C s 267 -1.220886 10 C s 275 1.226062 10 C s 39 0.746054 2 C s 333 -0.587230 12 F s 304 -0.555031 11 F s 288 -0.518432 10 C dyy 285 -0.508894 10 C dxx 425 0.480991 15 F dxy 458 0.457941 16 F dzz Vector 415 Occ=0.000000D+00 E= 9.183199D+00 MO Center= -3.9D-01, 1.0D-01, -3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.343452 7 C s 97 -1.331521 4 C s 100 -1.036327 4 C pz 101 0.848474 4 C s 358 -0.835936 13 C s 188 -0.740634 7 C s 273 0.723597 10 C py 180 -0.618667 7 C s 272 -0.604900 10 C px 309 -0.583788 11 F dxy Vector 416 Occ=0.000000D+00 E= 9.186116D+00 MO Center= 1.6D-01, 4.5D-02, -9.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.568150 7 C s 271 -2.050131 10 C s 180 -1.511498 7 C s 97 -1.438225 4 C s 201 -0.865910 7 C dyy 203 -0.806182 7 C dzz 198 -0.801284 7 C dxx 272 0.705999 10 C px 339 0.702509 12 F dxz 217 -0.681606 8 F s Vector 417 Occ=0.000000D+00 E= 9.214542D+00 MO Center= 1.3D-01, 2.6D-02, -4.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.913351 2 C s 358 -1.830851 13 C s 97 1.564947 4 C s 271 -1.176259 10 C s 186 -0.888787 7 C py 275 -0.885392 10 C s 187 0.745130 7 C pz 254 -0.743712 9 F dyz 35 -0.684494 2 C s 93 -0.667821 4 C s Vector 418 Occ=0.000000D+00 E= 9.221190D+00 MO Center= 2.0D-01, -6.6D-01, -8.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.080103 10 C s 188 2.288184 7 C s 97 2.063689 4 C s 223 0.997114 8 F dxz 267 -0.956160 10 C s 155 -0.815726 6 F s 101 -0.744129 4 C s 100 -0.735266 4 C pz 290 -0.711894 10 C dzz 275 -0.681891 10 C s Vector 419 Occ=0.000000D+00 E= 9.224973D+00 MO Center= 1.0D-02, -8.2D-02, 6.8D-04, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.163265 10 C s 97 1.994394 4 C s 358 1.466138 13 C s 101 -1.261857 4 C s 275 0.970322 10 C s 242 -0.850416 9 F s 267 0.840311 10 C s 93 -0.822756 4 C s 213 0.768329 8 F s 185 0.757691 7 C px Vector 420 Occ=0.000000D+00 E= 9.240689D+00 MO Center= 4.8D-01, -2.1D-01, 1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.835138 4 C s 271 -1.800834 10 C s 184 -1.775358 7 C s 275 -0.899786 10 C s 457 0.853580 16 F dyz 359 -0.739472 13 C px 399 -0.701076 14 F dyz 180 0.622641 7 C s 420 0.600815 15 F s 267 0.567790 10 C s Vector 421 Occ=0.000000D+00 E= 9.257911D+00 MO Center= 7.5D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.049199 7 C s 275 0.914898 10 C s 455 0.843903 16 F dxz 428 0.742358 15 F dyz 329 0.687526 12 F s 188 -0.601665 7 C s 396 0.585526 14 F dxy 399 -0.574734 14 F dyz 300 -0.549393 11 F s 454 -0.519593 16 F dxy Vector 422 Occ=0.000000D+00 E= 9.298991D+00 MO Center= -9.6D-01, 9.3D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.716645 2 C s 97 1.580715 4 C s 271 -1.171484 10 C s 78 0.714669 3 F dxz 80 -0.709877 3 F dyz 93 -0.708251 4 C s 275 0.708532 10 C s 40 0.651892 2 C px 20 -0.594894 1 F dxz 184 -0.575387 7 C s Vector 423 Occ=0.000000D+00 E= 9.307490D+00 MO Center= -9.9D-01, 1.8D-01, -6.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.059721 10 C s 184 -1.503916 7 C s 97 1.220035 4 C s 358 -1.154603 13 C s 20 -0.657763 1 F dxz 225 0.586797 8 F dyz 267 -0.578414 10 C s 180 0.516790 7 C s 19 -0.496133 1 F dxy 167 -0.497332 6 F dyz Vector 424 Occ=0.000000D+00 E= 9.317710D+00 MO Center= 1.5D-01, 3.6D-02, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.642449 7 C s 271 -0.741453 10 C s 274 0.681995 10 C pz 97 -0.665750 4 C s 39 -0.620894 2 C s 341 -0.610801 12 F dyz 180 -0.572698 7 C s 20 0.566318 1 F dxz 187 0.566798 7 C pz 93 0.536336 4 C s Vector 425 Occ=0.000000D+00 E= 9.338657D+00 MO Center= 4.0D-01, 2.2D-01, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.036657 7 C s 97 0.986514 4 C s 341 -0.893921 12 F dyz 362 0.618689 13 C s 347 0.579060 12 F dyz 310 0.529798 11 F dxz 225 0.512886 8 F dyz 180 0.501912 7 C s 101 -0.497641 4 C s 289 0.494233 10 C dyz Vector 426 Occ=0.000000D+00 E= 9.372705D+00 MO Center= 2.7D-01, -3.7D-01, 3.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.247204 7 C s 271 1.633700 10 C s 39 -1.552901 2 C s 358 -1.087773 13 C s 180 -0.981900 7 C s 310 0.838310 11 F dxz 267 -0.809551 10 C s 35 0.642746 2 C s 43 -0.590686 2 C s 399 -0.562283 14 F dyz Vector 427 Occ=0.000000D+00 E= 9.425692D+00 MO Center= 8.2D-01, -3.1D-01, 9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.422028 10 C s 184 -2.103620 7 C s 97 -1.432404 4 C s 39 1.214891 2 C s 267 -1.093039 10 C s 180 1.016457 7 C s 310 -0.776318 11 F dxz 399 -0.659844 14 F dyz 358 0.631996 13 C s 198 0.559157 7 C dxx Vector 428 Occ=0.000000D+00 E= 9.430309D+00 MO Center= 6.5D-03, 2.5D-01, -6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -1.536280 10 C s 184 1.437738 7 C s 101 1.180450 4 C s 188 -0.877809 7 C s 275 -0.866597 10 C s 267 0.714487 10 C s 185 -0.709851 7 C px 289 -0.682864 10 C dyz 55 -0.616650 2 C dxz 39 -0.605629 2 C s Vector 429 Occ=0.000000D+00 E= 9.454053D+00 MO Center= 6.8D-01, -3.5D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.117483 4 C s 358 1.166281 13 C s 184 -1.075120 7 C s 222 -1.038705 8 F dxy 341 -0.959007 12 F dyz 93 -0.895092 4 C s 271 -0.877913 10 C s 228 0.713000 8 F dxy 347 0.661495 12 F dyz 188 0.611539 7 C s Vector 430 Occ=0.000000D+00 E= 9.514470D+00 MO Center= -5.3D-01, -1.4D-01, -9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.778071 7 C s 275 -1.271834 10 C s 115 1.119443 4 C dyz 113 -0.822453 4 C dxz 39 -0.744319 2 C s 57 0.690228 2 C dyz 199 0.683405 7 C dxy 271 0.686428 10 C s 200 -0.626634 7 C dxz 358 -0.606585 13 C s Vector 431 Occ=0.000000D+00 E= 9.549801D+00 MO Center= -6.9D-01, 1.0D-01, -8.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.010139 4 C s 184 -1.937502 7 C s 188 1.926992 7 C s 39 -1.916610 2 C s 101 -1.160219 4 C s 358 -1.017963 13 C s 271 0.927155 10 C s 116 -0.857335 4 C dzz 165 -0.771134 6 F dxz 58 0.756719 2 C dzz Vector 432 Occ=0.000000D+00 E= 9.579737D+00 MO Center= 4.0D-01, 4.5D-01, -6.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.844223 10 C s 101 -1.173925 4 C s 358 1.082725 13 C s 271 -1.070808 10 C s 97 1.049884 4 C s 286 -0.861346 10 C dxy 338 0.838223 12 F dxy 39 -0.797044 2 C s 188 -0.771434 7 C s 185 0.721077 7 C px Vector 433 Occ=0.000000D+00 E= 9.603242D+00 MO Center= 2.1D-01, 7.1D-02, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.316887 4 C s 39 -1.048485 2 C s 225 -0.873015 8 F dyz 202 0.823445 7 C dyz 338 -0.795978 12 F dxy 286 0.774268 10 C dxy 200 -0.720329 7 C dxz 271 -0.675915 10 C s 231 0.672310 8 F dyz 344 0.616036 12 F dxy Vector 434 Occ=0.000000D+00 E= 9.606922D+00 MO Center= -7.0D-01, -1.0D-01, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.444844 4 C s 112 -1.018445 4 C dxy 200 0.870654 7 C dxz 93 -0.854481 4 C s 39 -0.829475 2 C s 113 0.729567 4 C dxz 289 -0.621194 10 C dyz 167 0.580417 6 F dyz 271 -0.577107 10 C s 202 -0.567326 7 C dyz Vector 435 Occ=0.000000D+00 E= 9.655534D+00 MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.333394 13 C s 373 -1.316423 13 C dxy 396 0.933580 14 F dxy 416 0.914984 15 F s 372 -0.849770 13 C dxx 402 -0.747964 14 F dxy 290 0.717147 10 C dzz 287 0.679344 10 C dxz 426 -0.624484 15 F dxz 419 -0.586238 15 F pz Vector 436 Occ=0.000000D+00 E= 9.672578D+00 MO Center= 5.7D-01, -4.1D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 1.206898 13 C dyz 455 1.017210 16 F dxz 399 -0.857743 14 F dyz 289 0.853363 10 C dyz 461 -0.854018 16 F dxz 387 -0.812066 14 F s 445 0.812998 16 F s 184 0.749902 7 C s 287 -0.728617 10 C dxz 405 0.716270 14 F dyz Vector 437 Occ=0.000000D+00 E= 9.736521D+00 MO Center= 2.6D-02, -1.0D-01, 6.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.781972 13 C s 184 2.757621 7 C s 271 -2.445317 10 C s 275 2.346104 10 C s 97 -1.561614 4 C s 362 -1.559000 13 C s 39 1.428602 2 C s 101 -1.388670 4 C s 375 -1.379491 13 C dyy 372 -1.295576 13 C dxx Vector 438 Occ=0.000000D+00 E= 9.756345D+00 MO Center= -6.4D-01, 3.4D-01, -4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 3.578697 13 C s 39 -2.999687 2 C s 275 1.946319 10 C s 97 1.555895 4 C s 271 -1.360235 10 C s 68 -1.340156 3 F s 362 -1.281859 13 C s 375 -1.265346 13 C dyy 372 -1.201188 13 C dxx 58 1.101852 2 C dzz Vector 439 Occ=0.000000D+00 E= 9.775956D+00 MO Center= -1.3D+00, 1.6D+00, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.060688 1 F s 101 1.674294 4 C s 68 -1.640891 3 F s 42 -1.618538 2 C pz 100 -1.241055 4 C pz 38 -1.146746 2 C pz 22 -1.116390 1 F dyz 43 -1.116961 2 C s 188 1.113906 7 C s 57 -1.107673 2 C dyz Vector 440 Occ=0.000000D+00 E= 9.796898D+00 MO Center= 5.2D-01, -1.3D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.129033 11 F s 275 -1.898371 10 C s 362 1.734101 13 C s 188 -1.657631 7 C s 155 1.444560 6 F s 329 -1.322920 12 F s 43 1.246337 2 C s 273 1.241166 10 C py 304 1.201431 11 F s 97 -1.182689 4 C s Vector 441 Occ=0.000000D+00 E= 9.803541D+00 MO Center= 6.0D-01, 3.1D-01, 1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.717511 12 F s 273 -1.856543 10 C py 242 1.519920 9 F s 126 -1.449008 5 F s 331 -1.427218 12 F py 416 1.359981 15 F s 213 -1.324345 8 F s 186 -1.286401 7 C py 333 1.237854 12 F s 100 1.224151 4 C pz Vector 442 Occ=0.000000D+00 E= 9.818347D+00 MO Center= -1.3D-01, -1.3D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.631615 10 C s 126 2.268080 5 F s 300 1.674488 11 F s 100 -1.440184 4 C pz 416 1.378043 15 F s 272 -1.247063 10 C px 184 -1.141805 7 C s 285 -1.133210 10 C dxx 288 -1.006207 10 C dyy 101 -0.984715 4 C s Vector 443 Occ=0.000000D+00 E= 9.834390D+00 MO Center= 1.6D-01, -9.6D-01, -8.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.932170 8 F s 186 2.328502 7 C py 271 -1.886210 10 C s 39 -1.765643 2 C s 97 1.664554 4 C s 242 -1.572373 9 F s 215 1.514363 8 F py 155 1.415163 6 F s 201 -1.196920 7 C dyy 217 1.181618 8 F s Vector 444 Occ=0.000000D+00 E= 9.849851D+00 MO Center= -7.3D-02, -4.4D-01, 5.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.803076 4 C s 387 1.814749 14 F s 155 1.730254 6 F s 360 1.605032 13 C py 445 -1.221915 16 F s 68 1.032527 3 F s 116 -1.027382 4 C dzz 389 1.024550 14 F py 275 -0.986408 10 C s 300 -0.981997 11 F s Vector 445 Occ=0.000000D+00 E= 9.855581D+00 MO Center= 6.7D-01, -2.2D-01, 9.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.467289 7 C s 242 2.678600 9 F s 358 -2.097721 13 C s 416 -1.973023 15 F s 187 1.717502 7 C pz 359 1.629797 13 C px 203 -1.397283 7 C dzz 43 1.273887 2 C s 101 -1.268470 4 C s 449 1.229739 16 F s Vector 446 Occ=0.000000D+00 E= 9.866143D+00 MO Center= 4.1D-01, -3.7D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.129049 7 C s 445 1.733566 16 F s 213 -1.630478 8 F s 271 1.548545 10 C s 184 -1.431771 7 C s 300 1.278760 11 F s 242 -1.128113 9 F s 359 1.088565 13 C px 362 -1.027562 13 C s 39 0.988559 2 C s Vector 447 Occ=0.000000D+00 E= 9.876174D+00 MO Center= 6.1D-01, -2.3D-01, 4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.416709 10 C s 97 2.404472 4 C s 275 2.165855 10 C s 300 -1.865780 11 F s 387 -1.766496 14 F s 329 -1.497094 12 F s 155 1.449381 6 F s 285 1.299890 10 C dxx 272 1.258406 10 C px 358 1.231765 13 C s Vector 448 Occ=0.000000D+00 E= 2.298528D+01 MO Center= -7.8D-01, 1.0D+00, -4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.413727 10 C s 64 5.363801 3 F s 101 -4.772336 4 C s 6 -4.164464 1 F s 188 4.100196 7 C s 68 3.726288 3 F s 10 -2.993658 1 F s 383 2.960134 14 F s 362 2.658020 13 C s 43 2.424984 2 C s Vector 449 Occ=0.000000D+00 E= 2.302213D+01 MO Center= 1.2D+00, 4.9D-02, 2.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 6.847157 15 F s 416 5.096869 15 F s 441 -3.730772 16 F s 275 -2.781040 10 C s 424 -2.766876 15 F dxx 427 -2.753319 15 F dyy 429 -2.764037 15 F dzz 445 -2.725509 16 F s 433 -2.342477 15 F dyy 296 2.324796 11 F s Vector 450 Occ=0.000000D+00 E= 2.305703D+01 MO Center= 1.5D-01, -3.6D-01, 1.1D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.526846 14 F s 101 -4.971476 4 C s 387 4.160135 14 F s 441 -3.408645 16 F s 64 -2.706628 3 F s 6 2.649642 1 F s 445 -2.479300 16 F s 412 -2.284174 15 F s 395 -2.235118 14 F dxx 398 -2.239777 14 F dyy Vector 451 Occ=0.000000D+00 E= 2.316966D+01 MO Center= -1.5D-01, -2.8D-01, -9.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.406289 6 F s 296 4.351979 11 F s 155 4.197236 6 F s 188 -3.495987 7 C s 300 3.384533 11 F s 101 2.880992 4 C s 64 -2.866064 3 F s 122 -2.288601 5 F s 275 2.212940 10 C s 163 -2.194431 6 F dxx Vector 452 Occ=0.000000D+00 E= 2.323977D+01 MO Center= 1.2D-01, -7.6D-02, -9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.948122 9 F s 242 4.423870 9 F s 209 -3.905175 8 F s 213 -3.528984 8 F s 6 3.329329 1 F s 43 2.694367 2 C s 10 2.436740 1 F s 64 2.309650 3 F s 250 -2.047467 9 F dxx 253 -2.045840 9 F dyy Vector 453 Occ=0.000000D+00 E= 2.327097D+01 MO Center= 2.8D-01, 2.6D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.510445 11 F s 300 3.971693 11 F s 64 3.344912 3 F s 325 -3.105084 12 F s 329 -2.743901 12 F s 43 2.676839 2 C s 68 2.671922 3 F s 151 -2.683178 6 F s 122 2.640617 5 F s 126 2.502106 5 F s Vector 454 Occ=0.000000D+00 E= 2.330193D+01 MO Center= -2.5D-01, -8.1D-02, 4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.027448 1 F s 275 -3.465285 10 C s 383 3.479882 14 F s 10 3.421329 1 F s 209 3.360780 8 F s 441 3.184226 16 F s 213 3.033092 8 F s 387 2.843866 14 F s 362 2.621089 13 C s 445 2.578307 16 F s Vector 455 Occ=0.000000D+00 E= 2.337308D+01 MO Center= -7.4D-03, -7.0D-02, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 4.816730 16 F s 445 4.009842 16 F s 238 3.380053 9 F s 383 3.182576 14 F s 242 3.127364 9 F s 6 -3.044022 1 F s 387 2.676284 14 F s 362 2.658305 13 C s 10 -2.419660 1 F s 209 -2.244716 8 F s Vector 456 Occ=0.000000D+00 E= 2.348417D+01 MO Center= 1.2D-01, -5.7D-01, -7.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.854502 7 C s 101 -9.890647 4 C s 275 -8.226655 10 C s 209 4.252807 8 F s 238 3.900585 9 F s 122 -3.660991 5 F s 213 3.555631 8 F s 242 3.199720 9 F s 126 -3.174594 5 F s 325 -2.968778 12 F s Vector 457 Occ=0.000000D+00 E= 2.351802D+01 MO Center= -4.4D-01, -2.3D-01, -2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.462989 4 C s 275 -10.489270 10 C s 43 -6.698929 2 C s 122 5.250294 5 F s 126 4.953261 5 F s 362 4.030530 13 C s 325 -3.725571 12 F s 329 -3.486183 12 F s 151 3.246860 6 F s 97 -3.054870 4 C s Vector 458 Occ=0.000000D+00 E= 2.355144D+01 MO Center= 6.3D-01, 1.2D-01, -1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.040489 10 C s 188 6.982965 7 C s 362 -6.371494 13 C s 325 4.879666 12 F s 329 4.690806 12 F s 184 -3.927235 7 C s 209 3.664858 8 F s 213 3.679130 8 F s 242 3.262905 9 F s 238 3.229000 9 F s Vector 459 Occ=0.000000D+00 E= 3.558999D+01 MO Center= -7.7D-01, 3.1D-01, -6.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.525910 2 C s 97 6.755045 4 C s 184 6.244994 7 C s 271 3.538927 10 C s 358 3.409263 13 C s 35 3.281416 2 C s 31 -2.956433 2 C s 93 2.291448 4 C s 56 -2.222303 2 C dyy 89 -2.217435 4 C s Vector 460 Occ=0.000000D+00 E= 3.579155D+01 MO Center= 7.3D-02, 2.7D-01, 2.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.980499 10 C s 39 -7.917033 2 C s 358 6.293787 13 C s 184 3.588736 7 C s 97 -2.851393 4 C s 263 -2.818142 10 C s 267 2.621932 10 C s 31 2.570667 2 C s 290 -2.557431 10 C dzz 354 2.483219 13 C s Vector 461 Occ=0.000000D+00 E= 3.601157D+01 MO Center= -2.6D-01, -6.6D-02, 2.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 11.242711 13 C s 97 -8.721488 4 C s 39 8.310310 2 C s 184 -3.853742 7 C s 350 -3.049475 13 C s 375 -2.877960 13 C dyy 377 -2.877884 13 C dzz 372 -2.848135 13 C dxx 89 2.500961 4 C s 111 2.417872 4 C dxx Vector 462 Occ=0.000000D+00 E= 3.635875D+01 MO Center= -3.3D-01, -1.8D-01, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.745783 4 C s 358 8.158676 13 C s 184 -6.853858 7 C s 39 -5.494177 2 C s 271 -5.140374 10 C s 89 -3.172033 4 C s 116 -3.026164 4 C dzz 114 -2.958408 4 C dyy 111 -2.922003 4 C dxx 93 2.429752 4 C s Vector 463 Occ=0.000000D+00 E= 3.638552D+01 MO Center= 6.0D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.282560 7 C s 271 -11.987105 10 C s 358 4.786303 13 C s 39 -3.381719 2 C s 176 -3.228786 7 C s 201 -3.137014 7 C dyy 97 -3.098955 4 C s 198 -3.108283 7 C dxx 203 -3.066496 7 C dzz 263 3.070506 10 C s Vector 464 Occ=0.000000D+00 E= 8.517376D+01 MO Center= -7.9D-01, 1.2D+00, -5.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.913748 10 C s 101 4.141890 4 C s 64 -3.497439 3 F s 188 -3.465456 7 C s 68 -3.394868 3 F s 60 2.839369 3 F s 6 2.684524 1 F s 10 2.671763 1 F s 362 -2.548861 13 C s 2 -2.195189 1 F s Vector 465 Occ=0.000000D+00 E= 8.529360D+01 MO Center= 1.0D+00, 7.7D-02, 2.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.083978 15 F s 412 3.897664 15 F s 275 -3.327461 10 C s 408 -3.188261 15 F s 445 -2.639550 16 F s 441 -2.561279 16 F s 188 2.124930 7 C s 437 2.100944 16 F s 407 2.086746 15 F s 300 1.717271 11 F s Vector 466 Occ=0.000000D+00 E= 8.542130D+01 MO Center= 2.7D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.164654 4 C s 387 -3.771950 14 F s 383 -3.566881 14 F s 379 2.922280 14 F s 43 -2.179216 2 C s 445 2.067962 16 F s 441 2.035065 16 F s 416 1.986609 15 F s 378 -1.910003 14 F s 412 1.888288 15 F s Vector 467 Occ=0.000000D+00 E= 8.579467D+01 MO Center= -2.3D-01, -2.6D-01, -9.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.751311 6 F s 151 3.410702 6 F s 300 2.907361 11 F s 147 -2.791858 6 F s 296 2.651311 11 F s 188 -2.545619 7 C s 292 -2.169262 11 F s 101 1.966873 4 C s 126 -1.810215 5 F s 146 1.817304 6 F s Vector 468 Occ=0.000000D+00 E= 8.610795D+01 MO Center= -1.9D-01, 3.5D-01, -7.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.472119 9 F s 43 3.347133 2 C s 10 2.704022 1 F s 238 2.705635 9 F s 6 2.547270 1 F s 68 2.426284 3 F s 213 -2.419502 8 F s 234 -2.270339 9 F s 64 2.139152 3 F s 2 -2.052180 1 F s Vector 469 Occ=0.000000D+00 E= 8.620651D+01 MO Center= 4.5D-01, 3.9D-02, -2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.588071 11 F s 296 2.852951 11 F s 329 -2.546437 12 F s 43 2.387988 2 C s 292 -2.376677 11 F s 155 -2.180512 6 F s 126 2.134305 5 F s 325 -2.007448 12 F s 68 1.963641 3 F s 213 1.923398 8 F s Vector 470 Occ=0.000000D+00 E= 8.635922D+01 MO Center= -1.7D-01, -1.7D-01, 2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.897509 10 C s 213 -3.185908 8 F s 10 -3.150282 1 F s 6 -2.614774 1 F s 362 -2.596399 13 C s 209 -2.464248 8 F s 387 -2.180482 14 F s 2 2.157736 1 F s 205 2.060753 8 F s 188 -2.024288 7 C s Vector 471 Occ=0.000000D+00 E= 8.654443D+01 MO Center= 1.9D-01, -2.2D-01, 8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 3.963924 16 F s 441 3.375392 16 F s 242 3.145430 9 F s 362 2.931387 13 C s 437 -2.754660 16 F s 387 2.481614 14 F s 188 2.423869 7 C s 238 2.430469 9 F s 383 2.127478 14 F s 234 -2.027385 9 F s Vector 472 Occ=0.000000D+00 E= 8.691888D+01 MO Center= -5.5D-04, -5.9D-01, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.221678 7 C s 101 -10.072739 4 C s 275 -7.703350 10 C s 126 -3.091029 5 F s 213 3.056131 8 F s 209 2.651848 8 F s 242 2.581885 9 F s 122 -2.510691 5 F s 238 2.313754 9 F s 329 -2.200948 12 F s Vector 473 Occ=0.000000D+00 E= 8.706645D+01 MO Center= -2.6D-01, -1.3D-01, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.907853 4 C s 275 -10.948004 10 C s 43 -6.185326 2 C s 126 4.302660 5 F s 362 4.133561 13 C s 329 -3.496070 12 F s 122 3.202257 5 F s 118 -2.668765 5 F s 325 -2.650917 12 F s 97 -2.595783 4 C s Vector 474 Occ=0.000000D+00 E= 8.722299D+01 MO Center= 5.7D-01, 1.2D-02, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.631131 7 C s 275 5.851611 10 C s 362 -5.821909 13 C s 329 4.128577 12 F s 184 -3.868113 7 C s 213 3.543132 8 F s 242 3.238798 9 F s 325 2.962391 12 F s 43 -2.719911 2 C s 333 -2.553100 12 F s center of mass -------------- x = 0.03724751 y = -0.00435529 z = 0.03334115 moments of inertia (a.u.) ------------------ 3448.668175235199 320.889873814836 -781.063274569645 320.889873814836 3949.524726812289 224.421196712605 -781.063274569645 224.421196712605 2949.069227105484 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000 1 1 0 0 -0.860901 -1.234207 -1.234207 1.607513 1 0 1 0 0.101705 -0.280250 -0.280250 0.662206 1 0 0 1 -0.081138 -1.354640 -1.354640 2.628141 2 2 0 0 -59.498230 -449.247207 -449.247207 838.996184 2 1 1 0 -1.743043 79.297044 79.297044 -160.337130 2 1 0 1 2.374893 -189.771687 -189.771687 381.918266 2 0 2 0 -66.131493 -325.269581 -325.269581 584.407669 2 0 1 1 -0.697204 54.875392 54.875392 -110.447987 2 0 0 2 -65.507323 -564.814919 -564.814919 1064.122514 Task times cpu: 17.3s wall: 20.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-183439.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 65 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.26410979823601582 Task times cpu: 1.1s wall: 1.5s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-183439.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 66 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.19703691398020876 Task times cpu: 0.9s wall: 1.0s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays 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 62 current total bytes 0 0 maximum total bytes 1464544 44840024 maximum total K-bytes 1465 44841 maximum total M-bytes 2 45 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, 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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 1436.2s wall: 1553.0s SLURM_JOB_ID: 78795 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ----- ------------ --------- ------- -------- ------------------------------ 78795 eric.bylaska bsc120c 1 1593 53.100 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME